 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:28:11
 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      0.2610: real time      0.2632
 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      1.1851: real time      1.1963
    SETDIJ:  cpu time      1.2454: real time      1.2513
    TRIAL :  cpu time    169.1624: real time    170.7505
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1575: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time    171.7545: real time    173.3932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017068E+02  (-0.1240693E+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   =      -508.57963499
  -exchange      EXHF   =        26.44111612
  -V(xc)+E(xc)   XCENC  =       -66.97592781
  PAW double counting   =       338.53862944     -257.78934946
  entropy T*S    EENTRO =         0.00070974
  eigenvalues    EBANDS =       -34.31680752
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.17067890 eV

  energy without entropy =      -10.17138864  energy(sigma->0) =      -10.17091548
  exchange ACFDT corr.  =        -0.00240476  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6468: real time      0.6524
    SETDIJ:  cpu time      1.2457: real time      1.2519
    TRIAL :  cpu time    159.9466: real time    161.3705
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1565: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    161.9987: real time    163.4362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1152632E+00  (-0.1568831E+00)
 number of electron      12.0000000 magnetization      -0.0000027
 augmentation part       -0.1469318 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.24997572
  -exchange      EXHF   =        26.44295979
  -V(xc)+E(xc)   XCENC  =       -66.95624442
  PAW double counting   =       496.80050911     -416.03588435
  entropy T*S    EENTRO =         0.00154598
  eigenvalues    EBANDS =       -34.79925904
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.28594213 eV

  energy without entropy =      -10.28748811  energy(sigma->0) =      -10.28645746
  exchange ACFDT corr.  =        -0.00221069  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6497
    SETDIJ:  cpu time      1.2378: real time      1.2438
    TRIAL :  cpu time    159.8937: real time    161.3162
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1555: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    161.9338: real time    163.3697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1408142E+00  (-0.1412065E+00)
 number of electron      12.0000000 magnetization      -0.0000042
 augmentation part       -0.1237433 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.93602824
  -exchange      EXHF   =        26.44893666
  -V(xc)+E(xc)   XCENC  =       -66.92942963
  PAW double counting   =       973.24740836     -892.46354137
  entropy T*S    EENTRO =         0.00230068
  eigenvalues    EBANDS =       -35.30689084
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.42675632 eV

  energy without entropy =      -10.42905701  energy(sigma->0) =      -10.42752322
  exchange ACFDT corr.  =        -0.00156899  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2404: real time      1.2467
    TRIAL :  cpu time    160.1906: real time    161.5964
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1567: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time    162.2338: real time    163.6534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1262486E+00  (-0.1172856E+00)
 number of electron      12.0000000 magnetization      -0.0000063
 augmentation part       -0.1025753 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.86759165
  -exchange      EXHF   =        26.45997668
  -V(xc)+E(xc)   XCENC  =       -66.90456049
  PAW double counting   =      2096.02969066    -2015.23062431
  entropy T*S    EENTRO =         0.00287608
  eigenvalues    EBANDS =       -35.55343927
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.55300494 eV

  energy without entropy =      -10.55588102  energy(sigma->0) =      -10.55396363
  exchange ACFDT corr.  =        -0.00146805  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6443: real time      0.6502
    SETDIJ:  cpu time      1.2349: real time      1.2404
    TRIAL :  cpu time    160.0711: real time    161.4819
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    162.1092: real time    163.5330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1061225E+00  (-0.9737821E-01)
 number of electron      12.0000000 magnetization      -0.0000086
 augmentation part       -0.0841839 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.04344053
  -exchange      EXHF   =        26.47330058
  -V(xc)+E(xc)   XCENC  =       -66.88721771
  PAW double counting   =      4257.15178842    -4176.34518640
  entropy T*S    EENTRO =         0.00325628
  eigenvalues    EBANDS =       -35.52249059
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65912740 eV

  energy without entropy =      -10.66238368  energy(sigma->0) =      -10.66021283
  exchange ACFDT corr.  =        -0.00101012  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6451: real time      0.6511
    SETDIJ:  cpu time      1.2401: real time      1.2460
    TRIAL :  cpu time    159.2028: real time    160.5905
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    161.2469: real time    162.6480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8862346E-01  (-0.7932930E-01)
 number of electron      12.0000000 magnetization      -0.0000105
 augmentation part       -0.0682242 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.30058875
  -exchange      EXHF   =        26.48429939
  -V(xc)+E(xc)   XCENC  =       -66.87913530
  PAW double counting   =      7791.26205711    -7710.45575502
  entropy T*S    EENTRO =         0.00346864
  eigenvalues    EBANDS =       -35.37312732
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74775086 eV

  energy without entropy =      -10.75121950  energy(sigma->0) =      -10.74890707
  exchange ACFDT corr.  =        -0.00069230  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6501
    SETDIJ:  cpu time      1.2373: real time      1.2434
    TRIAL :  cpu time    159.5048: real time    160.8991
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1559: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    161.5448: real time    162.9525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7167968E-01  (-0.6124478E-01)
 number of electron      12.0000000 magnetization      -0.0000116
 augmentation part       -0.0540683 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.48451348
  -exchange      EXHF   =        26.49000402
  -V(xc)+E(xc)   XCENC  =       -66.87860081
  PAW double counting   =     12933.45685667   -12852.65642254
  entropy T*S    EENTRO =         0.00356389
  eigenvalues    EBANDS =       -35.26146581
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81943054 eV

  energy without entropy =      -10.82299443  energy(sigma->0) =      -10.82061850
  exchange ACFDT corr.  =        -0.00048713  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6443: real time      0.6502
    SETDIJ:  cpu time      1.2404: real time      1.2465
    TRIAL :  cpu time    159.2104: real time    160.5933
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    161.2537: real time    162.6501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5456970E-01  (-0.4432855E-01)
 number of electron      12.0000000 magnetization      -0.0000121
 augmentation part       -0.0413273 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.54782342
  -exchange      EXHF   =        26.49074294
  -V(xc)+E(xc)   XCENC  =       -66.88196883
  PAW double counting   =     19832.18226526   -19751.38982663
  entropy T*S    EENTRO =         0.00360741
  eigenvalues    EBANDS =       -35.24219621
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87400024 eV

  energy without entropy =      -10.87760765  energy(sigma->0) =      -10.87520271
  exchange ACFDT corr.  =        -0.00037740  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6444: real time      0.6507
    SETDIJ:  cpu time      1.2350: real time      1.2408
    TRIAL :  cpu time    155.1589: real time    156.5192
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.1973: real time    158.5711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3890152E-01  (-0.2993634E-01)
 number of electron      12.0000000 magnetization      -0.0000120
 augmentation part       -0.0301021 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.54156683
  -exchange      EXHF   =        26.48922328
  -V(xc)+E(xc)   XCENC  =       -66.88559943
  PAW double counting   =     28498.84534988   -28418.06037125
  entropy T*S    EENTRO =         0.00364328
  eigenvalues    EBANDS =       -35.27478758
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91290176 eV

  energy without entropy =      -10.91654504  energy(sigma->0) =      -10.91411619
  exchange ACFDT corr.  =        -0.00028693  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6443: real time      0.6503
    SETDIJ:  cpu time      1.2338: real time      1.2396
    TRIAL :  cpu time    155.5221: real time    156.8611
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1556: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    157.5586: real time    158.9109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2583883E-01  (-0.1851378E-01)
 number of electron      12.0000000 magnetization      -0.0000117
 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   =      -508.54218959
  -exchange      EXHF   =        26.48817029
  -V(xc)+E(xc)   XCENC  =       -66.88749155
  PAW double counting   =     38569.49845850   -38488.71910524
  entropy T*S    EENTRO =         0.00368389
  eigenvalues    EBANDS =       -35.29146904
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93874059 eV

  energy without entropy =      -10.94242448  energy(sigma->0) =      -10.93996855
  exchange ACFDT corr.  =        -0.00020058  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6444: real time      0.6503
    SETDIJ:  cpu time      1.2335: real time      1.2391
    TRIAL :  cpu time    155.2455: real time    156.6147
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    157.2819: real time    158.6640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1565789E-01  (-0.1033027E-01)
 number of electron      12.0000000 magnetization      -0.0000113
 augmentation part       -0.0136873 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.57617266
  -exchange      EXHF   =        26.48841488
  -V(xc)+E(xc)   XCENC  =       -66.88775980
  PAW double counting   =     49126.81417648   -49046.03861801
  entropy T*S    EENTRO =         0.00372773
  eigenvalues    EBANDS =       -35.26936601
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95439847 eV

  energy without entropy =      -10.95812621  energy(sigma->0) =      -10.95564105
  exchange ACFDT corr.  =        -0.00011508  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2396: real time      1.2455
    TRIAL :  cpu time    154.7779: real time    156.1396
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    156.8199: real time    158.1947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8525818E-02  (-0.5180848E-02)
 number of electron      12.0000000 magnetization      -0.0000109
 augmentation part       -0.0086307 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.61803865
  -exchange      EXHF   =        26.48921614
  -V(xc)+E(xc)   XCENC  =       -66.88757518
  PAW double counting   =     59014.78167819   -58934.00898665
  entropy T*S    EENTRO =         0.00376880
  eigenvalues    EBANDS =       -35.23418863
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96292429 eV

  energy without entropy =      -10.96669310  energy(sigma->0) =      -10.96418056
  exchange ACFDT corr.  =        -0.00003413  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6493
    SETDIJ:  cpu time      1.2344: real time      1.2402
    TRIAL :  cpu time    155.1595: real time    156.5165
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.1963: real time    158.5666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4159178E-02  (-0.2333057E-02)
 number of electron      12.0000000 magnetization      -0.0000105
 augmentation part       -0.0052854 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.64307366
  -exchange      EXHF   =        26.48981503
  -V(xc)+E(xc)   XCENC  =       -66.88777013
  PAW double counting   =     67322.19324449   -67241.42288611
  entropy T*S    EENTRO =         0.00380516
  eigenvalues    EBANDS =       -35.21142465
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96708347 eV

  energy without entropy =      -10.97088863  energy(sigma->0) =      -10.96835186
  exchange ACFDT corr.  =         0.00003796  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6442: real time      0.6501
    SETDIJ:  cpu time      1.2373: real time      1.2430
    TRIAL :  cpu time    155.3297: real time    156.6933
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    157.3696: real time    158.7462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1808161E-02  (-0.9382713E-03)
 number of electron      12.0000000 magnetization      -0.0000099
 augmentation part       -0.0032242 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.65102899
  -exchange      EXHF   =        26.49008744
  -V(xc)+E(xc)   XCENC  =       -66.88840156
  PAW double counting   =     73617.02707561   -73536.25885439
  entropy T*S    EENTRO =         0.00383935
  eigenvalues    EBANDS =       -35.20281765
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96889163 eV

  energy without entropy =      -10.97273098  energy(sigma->0) =      -10.97017141
  exchange ACFDT corr.  =         0.00010040  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6443: real time      0.6499
    SETDIJ:  cpu time      1.2349: real time      1.2409
    TRIAL :  cpu time    154.7909: real time    156.1474
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1566: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time    156.8295: real time    158.1991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6994323E-03  (-0.3553826E-03)
 number of electron      12.0000000 magnetization      -0.0000092
 augmentation part       -0.0020626 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.65382843
  -exchange      EXHF   =        26.49026995
  -V(xc)+E(xc)   XCENC  =       -66.88909684
  PAW double counting   =     77902.74601141   -77821.97953551
  entropy T*S    EENTRO =         0.00387389
  eigenvalues    EBANDS =       -35.19849375
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96959106 eV

  energy without entropy =      -10.97346495  energy(sigma->0) =      -10.97088236
  exchange ACFDT corr.  =         0.00015524  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6445: real time      0.6504
    SETDIJ:  cpu time      1.2394: real time      1.2453
    TRIAL :  cpu time    154.9401: real time    156.3019
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1560: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    156.9829: real time    158.3578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2614146E-03  (-0.1538889E-03)
 number of electron      12.0000000 magnetization      -0.0000085
 augmentation part       -0.0014865 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.65827373
  -exchange      EXHF   =        26.49053935
  -V(xc)+E(xc)   XCENC  =       -66.88956715
  PAW double counting   =     80480.19401346   -80399.42859065
  entropy T*S    EENTRO =         0.00390892
  eigenvalues    EBANDS =       -35.19309040
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96985248 eV

  energy without entropy =      -10.97376140  energy(sigma->0) =      -10.97115545
  exchange ACFDT corr.  =         0.00020454  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6494
    SETDIJ:  cpu time      1.2365: real time      1.2426
    TRIAL :  cpu time    154.8436: real time    156.2164
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    156.8829: real time    158.2691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1192032E-03  (-0.8962210E-04)
 number of electron      12.0000000 magnetization      -0.0000078
 augmentation part       -0.0012641 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.66398246
  -exchange      EXHF   =        26.49088713
  -V(xc)+E(xc)   XCENC  =       -66.88979801
  PAW double counting   =     81816.68159109   -81735.91675881
  entropy T*S    EENTRO =         0.00394314
  eigenvalues    EBANDS =       -35.18706228
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96997168 eV

  energy without entropy =      -10.97391482  energy(sigma->0) =      -10.97128606
  exchange ACFDT corr.  =         0.00024908  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6442: real time      0.6498
    SETDIJ:  cpu time      1.2388: real time      1.2449
    TRIAL :  cpu time    154.4625: real time    155.8195
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1556: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    156.5039: real time    157.8744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7567499E-04  (-0.6343348E-04)
 number of electron      12.0000000 magnetization      -0.0000071
 augmentation part       -0.0012358 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.66872114
  -exchange      EXHF   =        26.49124531
  -V(xc)+E(xc)   XCENC  =       -66.88989005
  PAW double counting   =     82365.70541642   -82284.94086589
  entropy T*S    EENTRO =         0.00397543
  eigenvalues    EBANDS =       -35.18241789
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97004736 eV

  energy without entropy =      -10.97402279  energy(sigma->0) =      -10.97137250
  exchange ACFDT corr.  =         0.00028892  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6442: real time      0.6499
    SETDIJ:  cpu time      1.2386: real time      1.2445
    TRIAL :  cpu time    154.9558: real time    156.3375
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    156.9970: real time    158.3918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5652464E-04  (-0.4626181E-04)
 number of electron      12.0000000 magnetization      -0.0000065
 augmentation part       -0.0012996 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.67179899
  -exchange      EXHF   =        26.49157126
  -V(xc)+E(xc)   XCENC  =       -66.88992763
  PAW double counting   =     82475.02452739   -82394.26011340
  entropy T*S    EENTRO =         0.00400545
  eigenvalues    EBANDS =       -35.17958071
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97010388 eV

  energy without entropy =      -10.97410933  energy(sigma->0) =      -10.97143903
  exchange ACFDT corr.  =         0.00032413  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6446: real time      0.6506
    SETDIJ:  cpu time      1.2351: real time      1.2409
    TRIAL :  cpu time    154.7006: real time    156.0549
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.7386: real time    158.1062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4215022E-04  (-0.3259366E-04)
 number of electron      12.0000000 magnetization      -0.0000059
 augmentation part       -0.0013960 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.67393470
  -exchange      EXHF   =        26.49185245
  -V(xc)+E(xc)   XCENC  =       -66.88994960
  PAW double counting   =     82373.90614629   -82293.14175101
  entropy T*S    EENTRO =         0.00403313
  eigenvalues    EBANDS =       -35.17775766
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97014603 eV

  energy without entropy =      -10.97417916  energy(sigma->0) =      -10.97149041
  exchange ACFDT corr.  =         0.00035514  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6445: real time      0.6505
    SETDIJ:  cpu time      1.2400: real time      1.2459
    TRIAL :  cpu time    154.6605: real time    156.0260
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1554: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    156.7031: real time    158.0819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3000775E-04  (-0.2206122E-04)
 number of electron      12.0000000 magnetization      -0.0000053
 augmentation part       -0.0014932 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.67575853
  -exchange      EXHF   =        26.49209043
  -V(xc)+E(xc)   XCENC  =       -66.88996522
  PAW double counting   =     82194.92006201   -82114.15567451
  entropy T*S    EENTRO =         0.00405843
  eigenvalues    EBANDS =       -35.17620611
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97017604 eV

  energy without entropy =      -10.97423446  energy(sigma->0) =      -10.97152885
  exchange ACFDT corr.  =         0.00038242  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2375: real time      1.2433
    TRIAL :  cpu time    154.6695: real time    156.0510
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1549: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.7084: real time    158.1036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2048255E-04  (-0.1450349E-04)
 number of electron      12.0000000 magnetization      -0.0000048
 augmentation part       -0.0015760 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.67744112
  -exchange      EXHF   =        26.49229055
  -V(xc)+E(xc)   XCENC  =       -66.88997423
  PAW double counting   =     82008.48693919   -81927.72255726
  entropy T*S    EENTRO =         0.00408126
  eigenvalues    EBANDS =       -35.17475484
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97019652 eV

  energy without entropy =      -10.97427779  energy(sigma->0) =      -10.97155694
  exchange ACFDT corr.  =         0.00040636  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6497
    SETDIJ:  cpu time      1.2392: real time      1.2453
    TRIAL :  cpu time    155.0446: real time    156.4099
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    157.0864: real time    158.4649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360867E-04  (-0.9497049E-05)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0016398 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.67894841
  -exchange      EXHF   =        26.49245869
  -V(xc)+E(xc)   XCENC  =       -66.88997648
  PAW double counting   =     81849.07720714   -81768.31282554
  entropy T*S    EENTRO =         0.00410166
  eigenvalues    EBANDS =       -35.17344954
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97021013 eV

  energy without entropy =      -10.97431179  energy(sigma->0) =      -10.97157735
  exchange ACFDT corr.  =         0.00042727  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6493
    SETDIJ:  cpu time      1.2398: real time      1.2456
    TRIAL :  cpu time    154.9994: real time    156.3610
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.8171: real time    156.1546
    CHARGE:  cpu time      0.1560: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    311.8588: real time    314.5710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9023104E-05  (-0.6344484E-05)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0016855 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.68023628
  -exchange      EXHF   =        26.49272040
  -V(xc)+E(xc)   XCENC  =       -66.88997406
  PAW double counting   =     81728.15973115   -81647.39532705
  entropy T*S    EENTRO =         0.00411971
  eigenvalues    EBANDS =       -35.17235783
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97021915 eV

  energy without entropy =      -10.97433886  energy(sigma->0) =      -10.97159239
  exchange ACFDT corr.  =         0.00044546  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.9741


 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:         2.7760562793

 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      10.6720      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      10.6768      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      10.6646      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       9.9711      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       9.9290      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      0.91717
      9       5.2589     -0.00000
     10       5.6676     -0.00000
     11       8.4705      0.00000
     12       9.7183      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       9.6713      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      0.91716
      9       5.2589     -0.00000
     10       5.6676     -0.00000
     11       8.4705      0.00000
     12       9.5913      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      10.8156      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       9.9197      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       8.4762      0.00000
     12       8.8187      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       8.4762      0.00000
     12       8.8187      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       8.4762      0.00000
     12       8.8187      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       8.4762      0.00000
     12       8.8187      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       8.4762      0.00000
     12       8.8187      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       8.4762      0.00000
     12       8.8187      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       8.3822      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       8.3822      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       8.3822      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       8.3822      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       8.3822      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       8.3822      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      0.86249
      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    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       6.1829     -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       6.1788     -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       6.1830     -0.00000
 Fermi energy:         2.7760562793

 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       8.8284      0.00000
     12      10.3436      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      10.4006      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      10.5709      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       9.8683      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       9.9306      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       9.9106      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       2.6570      0.91718
      9       5.2589     -0.00000
     10       5.6676     -0.00000
     11       8.4705      0.00000
     12       9.6512      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       9.5706      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      0.09185
      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      0.09185
      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      0.09185
      7       5.3000     -0.00000
      8       7.2589     -0.00000
      9       7.4329     -0.00000
     10       9.9188      0.00000
     11       9.9199      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       8.9044      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       8.9044      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       8.4769      0.00000
     12       8.9044      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       8.9044      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       8.9044      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       8.4769      0.00000
     12       8.9044      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       8.3821      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       8.3821      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       8.3821      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       8.3821      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       8.3821      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       8.3821      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       6.1840     -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       6.1845     -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       6.1854     -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
116.221 -62.063  -0.000  -0.114  -0.000   0.000  -0.016   0.000
-62.063  33.143   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    114.2989: real time    115.1577
    FORNL :  cpu time      0.3459: real time      0.3511
    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
 -----------------------------------------------------------------------------------------------
   -.400E-05 -.106E-05 0.156E+03   0.410E-13 0.244E-13 -.155E+03   0.388E-05 0.171E-05 -.109E+01
   0.734E-05 -.272E-05 0.516E+02   -.130E-12 -.787E-13 -.519E+02   -.752E-05 0.170E-05 0.547E+00
   0.629E-05 0.164E-05 -.516E+02   0.130E-12 0.811E-13 0.519E+02   -.687E-05 -.166E-05 -.547E+00
   0.853E-06 0.132E-05 -.156E+03   -.406E-13 -.220E-13 0.155E+03   -.143E-05 -.176E-05 0.109E+01
 -----------------------------------------------------------------------------------------------
   0.120E-04 -.291E-06 0.208E-04   0.721E-15 0.484E-14 -.284E-13   -.119E-04 -.161E-07 0.142E-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      0.000037


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97021915 eV

  energy  without entropy=      -10.97433886  energy(sigma->0) =      -10.97159239
 


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


    POTLOK:  cpu time      1.8800: real time      1.8918


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.663E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.0925: real time      1.6335
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0371: real time      0.0373
    POTLOK:  cpu time      1.8817: real time      1.8938
    EDDIAG:  cpu time    155.5128: real time    156.9141
    CHARGE:  cpu time      0.1560: real time      0.1575
 writing wavefunctions
     LOOP+:  cpu time   4248.3968: real time   4286.8638


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


    POTLOK:  cpu time      0.6444: real time      0.6503
    SETDIJ:  cpu time      1.2297: real time      1.2354
    TRIAL :  cpu time    155.3347: real time    156.7836
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.3721: real time    158.8348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3967377E-02  (-0.5668231E-02)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0017168 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -509.30681317
  -exchange      EXHF   =        26.49211178
  -V(xc)+E(xc)   XCENC  =       -66.89010694
  PAW double counting   =     81551.30282264   -81470.53766409
  entropy T*S    EENTRO =         0.00406557
  eigenvalues    EBANDS =       -34.30415726
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96624275 eV

  energy without entropy =      -10.97030833  energy(sigma->0) =      -10.96759794
  exchange ACFDT corr.  =         0.00055901  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6436: real time      0.6495
    SETDIJ:  cpu time      1.2306: real time      1.2364
    TRIAL :  cpu time    155.2441: real time    156.6905
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1552: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    157.2761: real time    158.7358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4456688E-02  (-0.3970409E-02)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part       -0.0016964 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -508.86264089
  -exchange      EXHF   =        26.48717786
  -V(xc)+E(xc)   XCENC  =       -66.89197643
  PAW double counting   =     81548.85611134   -81468.09079505
  entropy T*S    EENTRO =         0.00385674
  eigenvalues    EBANDS =       -34.74590551
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97069944 eV

  energy without entropy =      -10.97455618  energy(sigma->0) =      -10.97198502
  exchange ACFDT corr.  =         0.00043262  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6494
    SETDIJ:  cpu time      1.2323: real time      1.2380
    TRIAL :  cpu time    154.9836: real time    156.4273
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    157.0182: real time    158.4753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2660554E-02  (-0.1307420E-02)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part       -0.0016997 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -508.46339778
  -exchange      EXHF   =        26.48269324
  -V(xc)+E(xc)   XCENC  =       -66.89374223
  PAW double counting   =     81544.81843558   -81464.05298155
  entropy T*S    EENTRO =         0.00378355
  eigenvalues    EBANDS =       -35.14148764
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97336000 eV

  energy without entropy =      -10.97714355  energy(sigma->0) =      -10.97462118
  exchange ACFDT corr.  =         0.00032055  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6489
    SETDIJ:  cpu time      1.2368: real time      1.2427
    TRIAL :  cpu time    154.8334: real time    156.2658
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    156.8721: real time    158.3175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7444859E-03  (-0.5499620E-03)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part       -0.0017148 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -508.32940157
  -exchange      EXHF   =        26.48140955
  -V(xc)+E(xc)   XCENC  =       -66.89440107
  PAW double counting   =     81538.42125787   -81457.65585956
  entropy T*S    EENTRO =         0.00381415
  eigenvalues    EBANDS =       -35.27415690
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97410448 eV

  energy without entropy =      -10.97791864  energy(sigma->0) =      -10.97537587
  exchange ACFDT corr.  =         0.00028297  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2363: real time      1.2420
    TRIAL :  cpu time    155.1057: real time    156.5418
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1554: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    157.1435: real time    158.5930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3926450E-03  (-0.4572408E-03)
 number of electron      12.0000000 magnetization      -0.0000027
 augmentation part       -0.0017296 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -508.38215981
  -exchange      EXHF   =        26.48252219
  -V(xc)+E(xc)   XCENC  =       -66.89418260
  PAW double counting   =     81535.69145021   -81454.92626013
  entropy T*S    EENTRO =         0.00388124
  eigenvalues    EBANDS =       -35.22294480
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97449713 eV

  energy without entropy =      -10.97837837  energy(sigma->0) =      -10.97579087
  exchange ACFDT corr.  =         0.00030367  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6440: real time      0.6494
    SETDIJ:  cpu time      1.2358: real time      1.2417
    TRIAL :  cpu time    155.4906: real time    156.9347
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1563: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.5294: real time    158.9864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3444365E-03  (-0.2767125E-03)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.0017392 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -508.47996573
  -exchange      EXHF   =        26.48430377
  -V(xc)+E(xc)   XCENC  =       -66.89366535
  PAW double counting   =     81539.39387177   -81458.62882763
  entropy T*S    EENTRO =         0.00394427
  eigenvalues    EBANDS =       -35.12770329
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97484156 eV

  energy without entropy =      -10.97878583  energy(sigma->0) =      -10.97615632
  exchange ACFDT corr.  =         0.00034584  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6436: real time      0.6492
    SETDIJ:  cpu time      1.2358: real time      1.2420
    TRIAL :  cpu time    155.3727: real time    156.8188
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    157.4105: real time    158.8699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2002372E-03  (-0.1306231E-03)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.0017419 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -508.54952408
  -exchange      EXHF   =        26.48569944
  -V(xc)+E(xc)   XCENC  =       -66.89322811
  PAW double counting   =     81548.66373857   -81467.89886422
  entropy T*S    EENTRO =         0.00399244
  eigenvalues    EBANDS =       -35.06007132
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97504180 eV

  energy without entropy =      -10.97903424  energy(sigma->0) =      -10.97637261
  exchange ACFDT corr.  =         0.00038575  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2348: real time      1.2410
    TRIAL :  cpu time    155.1227: real time    156.5663
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.1597: real time    158.6167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9092539E-04  (-0.6798994E-04)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.0017366 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -508.58341626
  -exchange      EXHF   =        26.48642930
  -V(xc)+E(xc)   XCENC  =       -66.89299622
  PAW double counting   =     81561.73624972   -81480.97146228
  entropy T*S    EENTRO =         0.00402731
  eigenvalues    EBANDS =       -35.02719308
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97513273 eV

  energy without entropy =      -10.97916004  energy(sigma->0) =      -10.97647516
  exchange ACFDT corr.  =         0.00041591  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2350: real time      1.2410
    TRIAL :  cpu time    155.2457: real time    156.6815
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1559: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    157.2819: real time    158.7312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5211977E-04  (-0.4752826E-04)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.0017254 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -508.59285140
  -exchange      EXHF   =        26.48654973
  -V(xc)+E(xc)   XCENC  =       -66.89296036
  PAW double counting   =     81578.35572824   -81497.59089467
  entropy T*S    EENTRO =         0.00405118
  eigenvalues    EBANDS =       -35.01804735
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97518485 eV

  energy without entropy =      -10.97923602  energy(sigma->0) =      -10.97653524
  exchange ACFDT corr.  =         0.00043665  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6491
    SETDIJ:  cpu time      1.2372: real time      1.2429
    TRIAL :  cpu time    154.9799: real time    156.4134
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.0190: real time    158.4659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3738981E-04  (-0.3000863E-04)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part       -0.0017125 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -508.58729029
  -exchange      EXHF   =        26.48629712
  -V(xc)+E(xc)   XCENC  =       -66.89304694
  PAW double counting   =     81597.50614087   -81516.74127886
  entropy T*S    EENTRO =         0.00406569
  eigenvalues    EBANDS =       -35.02335896
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97522223 eV

  energy without entropy =      -10.97928793  energy(sigma->0) =      -10.97657747
  exchange ACFDT corr.  =         0.00044992  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2351: real time      1.2413
    TRIAL :  cpu time    155.1131: real time    156.5581
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1552: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    157.1492: real time    158.6077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2306789E-04  (-0.1558777E-04)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.0017013 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -508.57384704
  -exchange      EXHF   =        26.48596328
  -V(xc)+E(xc)   XCENC  =       -66.89315985
  PAW double counting   =     81617.24920815   -81536.48427848
  entropy T*S    EENTRO =         0.00407411
  eigenvalues    EBANDS =       -35.03646071
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97524530 eV

  energy without entropy =      -10.97931941  energy(sigma->0) =      -10.97660334
  exchange ACFDT corr.  =         0.00045773  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6489
    SETDIJ:  cpu time      1.2353: real time      1.2412
    TRIAL :  cpu time    155.5374: real time    157.0151
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1559: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    157.5745: real time    159.0653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177867E-04  (-0.8164933E-05)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0016932 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -508.56103514
  -exchange      EXHF   =        26.48576477
  -V(xc)+E(xc)   XCENC  =       -66.89322949
  PAW double counting   =     81635.46654761   -81554.70157020
  entropy T*S    EENTRO =         0.00408085
  eigenvalues    EBANDS =       -35.04907239
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97525708 eV

  energy without entropy =      -10.97933793  energy(sigma->0) =      -10.97661736
  exchange ACFDT corr.  =         0.00046253  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6493
    SETDIJ:  cpu time      1.2363: real time      1.2420
    TRIAL :  cpu time    155.2015: real time    156.6865
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    155.2875: real time    156.7009
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    312.5274: real time    315.4391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6406146E-05  (-0.4627049E-05)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0016878 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.36383050
  -Hartree energ DENC   =      -508.55512932
  -exchange      EXHF   =        26.48583770
  -V(xc)+E(xc)   XCENC  =       -66.89324203
  PAW double counting   =     81650.63294401   -81569.86799278
  entropy T*S    EENTRO =         0.00408848
  eigenvalues    EBANDS =       -35.05493394
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97526349 eV

  energy without entropy =      -10.97935197  energy(sigma->0) =      -10.97662632
  exchange ACFDT corr.  =         0.00046674  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9956


 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 -70.3890       3 -70.3931       4 -70.4857
 
 
 
 E-fermi :   2.7773     XC(G=0):  -4.7782     alpha+bet : -8.1680

 Fermi energy:         2.7772766327

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3824      1.00000
      2     -10.0470      1.00000
      3      -8.0523      1.00000
      4      -5.2403      1.00000
      5      -1.9389      1.00000
      6       2.0301      1.00000
      7       4.5283     -0.00000
      8       6.5306     -0.00000
      9       6.7237     -0.00000
     10      10.8459      0.00000
     11      10.8664      0.00000
     12      15.5301      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0823      1.00000
      2      -9.7459      1.00000
      3      -7.7492      1.00000
      4      -4.9312      1.00000
      5      -1.6355      1.00000
      6       2.3300      1.00342
      7       4.7845     -0.00000
      8       6.7797     -0.00000
      9       6.9669     -0.00000
     10      10.9772      0.00000
     11      11.0826      0.00000
     12      11.9589      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0823      1.00000
      2      -9.7459      1.00000
      3      -7.7492      1.00000
      4      -4.9312      1.00000
      5      -1.6355      1.00000
      6       2.3300      1.00342
      7       4.7845     -0.00000
      8       6.7797     -0.00000
      9       6.9669     -0.00000
     10      10.9772      0.00000
     11      11.0826      0.00000
     12      11.9589      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0823      1.00000
      2      -9.7459      1.00000
      3      -7.7492      1.00000
      4      -4.9312      1.00000
      5      -1.6355      1.00000
      6       2.3300      1.00342
      7       4.7845     -0.00000
      8       6.7797     -0.00000
      9       6.9669     -0.00000
     10      10.9772      0.00000
     11      11.0826      0.00000
     12      11.9589      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1814      1.00000
      2      -8.8419      1.00000
      3      -6.8396      1.00000
      4      -4.0076      1.00000
      5      -0.7316      1.00000
      6       3.1749     -0.00837
      7       5.5172     -0.00000
      8       7.2123     -0.00000
      9       7.5953     -0.00000
     10       8.1074     -0.00000
     11       8.7362      0.00000
     12      10.4192      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1814      1.00000
      2      -8.8419      1.00000
      3      -6.8396      1.00000
      4      -4.0076      1.00000
      5      -0.7316      1.00000
      6       3.1749     -0.00837
      7       5.5172     -0.00000
      8       7.2123     -0.00000
      9       7.5953     -0.00000
     10       8.1074     -0.00000
     11       8.7362      0.00000
     12      10.4192      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1814      1.00000
      2      -8.8419      1.00000
      3      -6.8396      1.00000
      4      -4.0076      1.00000
      5      -0.7316      1.00000
      6       3.1749     -0.00837
      7       5.5172     -0.00000
      8       7.2123     -0.00000
      9       7.5953     -0.00000
     10       8.1074     -0.00000
     11       8.7362      0.00000
     12      10.4192      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6775      1.00000
      2      -7.3322      1.00000
      3      -5.3225      1.00000
      4      -2.4834      1.00000
      5       0.7243      1.00000
      6       3.2459     -0.00224
      7       4.5059     -0.00000
      8       5.0177     -0.00000
      9       6.4599     -0.00000
     10       6.9573     -0.00000
     11       8.8136      0.00000
     12      10.6289      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6775      1.00000
      2      -7.3322      1.00000
      3      -5.3225      1.00000
      4      -2.4834      1.00000
      5       0.7243      1.00000
      6       3.2459     -0.00224
      7       4.5059     -0.00000
      8       5.0177     -0.00000
      9       6.4599     -0.00000
     10       6.9573     -0.00000
     11       8.8137      0.00000
     12      10.6484      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6775      1.00000
      2      -7.3322      1.00000
      3      -5.3225      1.00000
      4      -2.4834      1.00000
      5       0.7243      1.00000
      6       3.2459     -0.00224
      7       4.5059     -0.00000
      8       5.0177     -0.00000
      9       6.4599     -0.00000
     10       6.9573     -0.00000
     11       8.8135      0.00000
     12      10.6086      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5647      1.00000
      2      -5.2123      1.00000
      3      -3.2093      1.00000
      4      -0.7727      1.00000
      5      -0.2323      1.00000
      6       1.0368      1.00000
      7       2.8516      0.20662
      8       3.0781     -0.02732
      9       5.5556     -0.00000
     10       6.5473     -0.00000
     11       8.2918      0.00000
     12       9.9655      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5647      1.00000
      2      -5.2123      1.00000
      3      -3.2093      1.00000
      4      -0.7727      1.00000
      5      -0.2323      1.00000
      6       1.0368      1.00000
      7       2.8516      0.20662
      8       3.0781     -0.02732
      9       5.5556     -0.00000
     10       6.5473     -0.00000
     11       8.2918      0.00000
     12       9.9696      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5647      1.00000
      2      -5.2123      1.00000
      3      -3.2093      1.00000
      4      -0.7727      1.00000
      5      -0.2323      1.00000
      6       1.0368      1.00000
      7       2.8516      0.20662
      8       3.0781     -0.02732
      9       5.5556     -0.00000
     10       6.5473     -0.00000
     11       8.2918      0.00000
     12       9.8588      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8567      1.00000
      2      -3.8253      1.00000
      3      -2.5389      1.00000
      4      -2.4947      1.00000
      5      -0.8223      1.00000
      6       0.0355      1.00000
      7       2.3841      1.00894
      8       2.6575      0.91796
      9       5.2612     -0.00000
     10       5.6678     -0.00000
     11       8.4720      0.00000
     12       9.7050      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8567      1.00000
      2      -3.8253      1.00000
      3      -2.5389      1.00000
      4      -2.4947      1.00000
      5      -0.8223      1.00000
      6       0.0355      1.00000
      7       2.3841      1.00894
      8       2.6575      0.91796
      9       5.2612     -0.00000
     10       5.6678     -0.00000
     11       8.4720      0.00000
     12       9.6385      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8567      1.00000
      2      -3.8253      1.00000
      3      -2.5389      1.00000
      4      -2.4947      1.00000
      5      -0.8223      1.00000
      6       0.0355      1.00000
      7       2.3841      1.00894
      8       2.6575      0.91797
      9       5.2612     -0.00000
     10       5.6678     -0.00000
     11       8.4720      0.00000
     12       9.5431      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4817      1.00000
      2      -9.1433      1.00000
      3      -7.1429      1.00000
      4      -4.3149      1.00000
      5      -1.0317      1.00000
      6       2.9040      0.06666
      7       5.2854     -0.00000
      8       7.2573     -0.00000
      9       7.4214     -0.00000
     10       9.9104      0.00000
     11       9.9181      0.00000
     12      10.8612      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4817      1.00000
      2      -9.1433      1.00000
      3      -7.1429      1.00000
      4      -4.3149      1.00000
      5      -1.0317      1.00000
      6       2.9040      0.06666
      7       5.2854     -0.00000
      8       7.2573     -0.00000
      9       7.4214     -0.00000
     10       9.9103      0.00000
     11       9.9181      0.00000
     12      10.8406      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4817      1.00000
      2      -9.1433      1.00000
      3      -7.1429      1.00000
      4      -4.3149      1.00000
      5      -1.0317      1.00000
      6       2.9040      0.06666
      7       5.2854     -0.00000
      8       7.2573     -0.00000
      9       7.4214     -0.00000
     10       9.9103      0.00000
     11       9.9181      0.00000
     12      10.8414      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2795      1.00000
      2      -7.9367      1.00000
      3      -5.9294      1.00000
      4      -3.0889      1.00000
      5       0.1595      1.00000
      6       3.9064     -0.00000
      7       5.5914     -0.00000
      8       6.4316     -0.00000
      9       6.9018     -0.00000
     10       7.9936     -0.00000
     11       8.4494      0.00000
     12       8.5699      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2795      1.00000
      2      -7.9367      1.00000
      3      -5.9294      1.00000
      4      -3.0889      1.00000
      5       0.1595      1.00000
      6       3.9064     -0.00000
      7       5.5914     -0.00000
      8       6.4316     -0.00000
      9       6.9018     -0.00000
     10       7.9936     -0.00000
     11       8.4494      0.00000
     12       8.5699      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2795      1.00000
      2      -7.9367      1.00000
      3      -5.9294      1.00000
      4      -3.0889      1.00000
      5       0.1595      1.00000
      6       3.9064     -0.00000
      7       5.5914     -0.00000
      8       6.4316     -0.00000
      9       6.9018     -0.00000
     10       7.9936     -0.00000
     11       8.4494      0.00000
     12       8.5699      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2795      1.00000
      2      -7.9367      1.00000
      3      -5.9294      1.00000
      4      -3.0889      1.00000
      5       0.1595      1.00000
      6       3.9064     -0.00000
      7       5.5914     -0.00000
      8       6.4316     -0.00000
      9       6.9018     -0.00000
     10       7.9936     -0.00000
     11       8.4494      0.00000
     12       8.5699      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2795      1.00000
      2      -7.9367      1.00000
      3      -5.9294      1.00000
      4      -3.0889      1.00000
      5       0.1595      1.00000
      6       3.9064     -0.00000
      7       5.5914     -0.00000
      8       6.4316     -0.00000
      9       6.9018     -0.00000
     10       7.9936     -0.00000
     11       8.4494      0.00000
     12       8.5699      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2795      1.00000
      2      -7.9367      1.00000
      3      -5.9294      1.00000
      4      -3.0889      1.00000
      5       0.1595      1.00000
      6       3.9064     -0.00000
      7       5.5914     -0.00000
      8       6.4316     -0.00000
      9       6.9018     -0.00000
     10       7.9936     -0.00000
     11       8.4494      0.00000
     12       8.5699      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.1218      1.00000
      3      -4.1102      1.00000
      4      -1.2960      1.00000
      5       1.3355      1.00000
      6       2.1477      1.00004
      7       3.1010     -0.02207
      8       4.8832     -0.00000
      9       5.6559     -0.00000
     10       7.0762     -0.00000
     11       7.4729     -0.00000
     12       8.3438      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.1218      1.00000
      3      -4.1102      1.00000
      4      -1.2960      1.00000
      5       1.3355      1.00000
      6       2.1477      1.00004
      7       3.1010     -0.02207
      8       4.8832     -0.00000
      9       5.6559     -0.00000
     10       7.0762     -0.00000
     11       7.4729     -0.00000
     12       8.3438      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.1218      1.00000
      3      -4.1102      1.00000
      4      -1.2960      1.00000
      5       1.3355      1.00000
      6       2.1477      1.00004
      7       3.1010     -0.02207
      8       4.8832     -0.00000
      9       5.6559     -0.00000
     10       7.0762     -0.00000
     11       7.4729     -0.00000
     12       8.3438      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.1218      1.00000
      3      -4.1102      1.00000
      4      -1.2960      1.00000
      5       1.3355      1.00000
      6       2.1477      1.00004
      7       3.1010     -0.02207
      8       4.8832     -0.00000
      9       5.6559     -0.00000
     10       7.0762     -0.00000
     11       7.4729     -0.00000
     12       8.3438      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.1218      1.00000
      3      -4.1102      1.00000
      4      -1.2960      1.00000
      5       1.3355      1.00000
      6       2.1477      1.00004
      7       3.1010     -0.02207
      8       4.8832     -0.00000
      9       5.6559     -0.00000
     10       7.0762     -0.00000
     11       7.4729     -0.00000
     12       8.3438      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.1218      1.00000
      3      -4.1102      1.00000
      4      -1.2960      1.00000
      5       1.3355      1.00000
      6       2.1477      1.00004
      7       3.1010     -0.02207
      8       4.8832     -0.00000
      9       5.6559     -0.00000
     10       7.0762     -0.00000
     11       7.4729     -0.00000
     12       8.3438      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0510      1.00000
      2      -3.7015      1.00000
      3      -2.0421      1.00000
      4      -1.7754      1.00000
      5      -0.6577      1.00000
      6       1.0977      1.00000
      7       1.7354      1.00000
      8       4.1359     -0.00000
      9       4.3594     -0.00000
     10       6.5481     -0.00000
     11       7.0551     -0.00000
     12       7.8215     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0510      1.00000
      2      -3.7015      1.00000
      3      -2.0421      1.00000
      4      -1.7754      1.00000
      5      -0.6577      1.00000
      6       1.0977      1.00000
      7       1.7354      1.00000
      8       4.1359     -0.00000
      9       4.3594     -0.00000
     10       6.5481     -0.00000
     11       7.0551     -0.00000
     12       7.8215     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0510      1.00000
      2      -3.7015      1.00000
      3      -2.0421      1.00000
      4      -1.7754      1.00000
      5      -0.6577      1.00000
      6       1.0977      1.00000
      7       1.7354      1.00000
      8       4.1359     -0.00000
      9       4.3594     -0.00000
     10       6.5481     -0.00000
     11       7.0551     -0.00000
     12       7.8215     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0510      1.00000
      2      -3.7015      1.00000
      3      -2.0421      1.00000
      4      -1.7754      1.00000
      5      -0.6577      1.00000
      6       1.0977      1.00000
      7       1.7354      1.00000
      8       4.1359     -0.00000
      9       4.3594     -0.00000
     10       6.5481     -0.00000
     11       7.0551     -0.00000
     12       7.8215     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0510      1.00000
      2      -3.7015      1.00000
      3      -2.0421      1.00000
      4      -1.7754      1.00000
      5      -0.6577      1.00000
      6       1.0977      1.00000
      7       1.7354      1.00000
      8       4.1359     -0.00000
      9       4.3594     -0.00000
     10       6.5481     -0.00000
     11       7.0551     -0.00000
     12       7.8215     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0510      1.00000
      2      -3.7015      1.00000
      3      -2.0421      1.00000
      4      -1.7754      1.00000
      5      -0.6577      1.00000
      6       1.0977      1.00000
      7       1.7354      1.00000
      8       4.1359     -0.00000
      9       4.3594     -0.00000
     10       6.5481     -0.00000
     11       7.0551     -0.00000
     12       7.8215     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7732      1.00000
      2      -6.4251      1.00000
      3      -4.4125      1.00000
      4      -1.5780      1.00000
      5       1.5707      1.00000
      6       3.9739     -0.00000
      7       4.2189     -0.00000
      8       5.2668     -0.00000
      9       5.4745     -0.00000
     10       6.0091     -0.00000
     11       7.0902     -0.00000
     12       7.4122     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7732      1.00000
      2      -6.4251      1.00000
      3      -4.4125      1.00000
      4      -1.5780      1.00000
      5       1.5707      1.00000
      6       3.9739     -0.00000
      7       4.2189     -0.00000
      8       5.2668     -0.00000
      9       5.4745     -0.00000
     10       6.0091     -0.00000
     11       7.0902     -0.00000
     12       7.4122     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7732      1.00000
      2      -6.4251      1.00000
      3      -4.4125      1.00000
      4      -1.5780      1.00000
      5       1.5707      1.00000
      6       3.9739     -0.00000
      7       4.2189     -0.00000
      8       5.2668     -0.00000
      9       5.4745     -0.00000
     10       6.0091     -0.00000
     11       7.0902     -0.00000
     12       7.4122     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6567      1.00000
      2      -4.3057      1.00000
      3      -2.3096      1.00000
      4       0.0945      1.00000
      5       0.6455      1.00000
      6       1.8680      1.00000
      7       3.1286     -0.01604
      8       3.6453     -0.00000
      9       4.0138     -0.00000
     10       4.8007     -0.00000
     11       6.3635     -0.00000
     12       6.9122     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6567      1.00000
      2      -4.3057      1.00000
      3      -2.3096      1.00000
      4       0.0945      1.00000
      5       0.6455      1.00000
      6       1.8680      1.00000
      7       3.1286     -0.01604
      8       3.6453     -0.00000
      9       4.0138     -0.00000
     10       4.8007     -0.00000
     11       6.3635     -0.00000
     12       6.9122     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6567      1.00000
      2      -4.3057      1.00000
      3      -2.3096      1.00000
      4       0.0945      1.00000
      5       0.6455      1.00000
      6       1.8680      1.00000
      7       3.1286     -0.01604
      8       3.6453     -0.00000
      9       4.0138     -0.00000
     10       4.8007     -0.00000
     11       6.3635     -0.00000
     12       6.9122     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6567      1.00000
      2      -4.3057      1.00000
      3      -2.3096      1.00000
      4       0.0945      1.00000
      5       0.6455      1.00000
      6       1.8680      1.00000
      7       3.1286     -0.01604
      8       3.6453     -0.00000
      9       4.0138     -0.00000
     10       4.8007     -0.00000
     11       6.3635     -0.00000
     12       6.9122     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6567      1.00000
      2      -4.3057      1.00000
      3      -2.3096      1.00000
      4       0.0945      1.00000
      5       0.6455      1.00000
      6       1.8680      1.00000
      7       3.1286     -0.01604
      8       3.6453     -0.00000
      9       4.0138     -0.00000
     10       4.8007     -0.00000
     11       6.3635     -0.00000
     12       6.9122     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6567      1.00000
      2      -4.3057      1.00000
      3      -2.3096      1.00000
      4       0.0945      1.00000
      5       0.6455      1.00000
      6       1.8680      1.00000
      7       3.1286     -0.01604
      8       3.6453     -0.00000
      9       4.0138     -0.00000
     10       4.8007     -0.00000
     11       6.3635     -0.00000
     12       6.9122     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9542      1.00000
      2      -2.9142      1.00000
      3      -1.6340      1.00000
      4      -1.6157      1.00000
      5       0.0360      1.00000
      6       0.9139      1.00000
      7       2.6730      0.88007
      8       2.9804     -0.02680
      9       3.8588     -0.00000
     10       4.7499     -0.00000
     11       6.1552     -0.00000
     12       6.4670     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9542      1.00000
      2      -2.9142      1.00000
      3      -1.6340      1.00000
      4      -1.6157      1.00000
      5       0.0360      1.00000
      6       0.9139      1.00000
      7       2.6730      0.88008
      8       2.9804     -0.02680
      9       3.8588     -0.00000
     10       4.7499     -0.00000
     11       6.1552     -0.00000
     12       6.4670     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9542      1.00000
      2      -2.9142      1.00000
      3      -1.6340      1.00000
      4      -1.6157      1.00000
      5       0.0360      1.00000
      6       0.9139      1.00000
      7       2.6730      0.88008
      8       2.9804     -0.02680
      9       3.8588     -0.00000
     10       4.7499     -0.00000
     11       6.1552     -0.00000
     12       6.4670     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2347      1.00000
      2      -1.9042      1.00000
      3      -0.2756      1.00000
      4      -0.2363      1.00000
      5      -0.0879      1.00000
      6       0.9321      1.00000
      7       1.2399      1.00000
      8       2.4456      1.02062
      9       3.6897     -0.00000
     10       3.8144     -0.00000
     11       5.9849     -0.00000
     12       6.1965     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2347      1.00000
      2      -1.9042      1.00000
      3      -0.2756      1.00000
      4      -0.2363      1.00000
      5      -0.0879      1.00000
      6       0.9321      1.00000
      7       1.2399      1.00000
      8       2.4456      1.02062
      9       3.6897     -0.00000
     10       3.8144     -0.00000
     11       5.9846     -0.00000
     12       6.1927     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2347      1.00000
      2      -1.9042      1.00000
      3      -0.2756      1.00000
      4      -0.2363      1.00000
      5      -0.0879      1.00000
      6       0.9321      1.00000
      7       1.2399      1.00000
      8       2.4456      1.02062
      9       3.6897     -0.00000
     10       3.8144     -0.00000
     11       5.9846     -0.00000
     12       6.1966     -0.00000
 Fermi energy:         2.7772766327

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3824      1.00000
      2     -10.0470      1.00000
      3      -8.0523      1.00000
      4      -5.2403      1.00000
      5      -1.9389      1.00000
      6       2.0301      1.00000
      7       4.5283     -0.00000
      8       6.5306     -0.00000
      9       6.7237     -0.00000
     10      10.8459      0.00000
     11      10.8664      0.00000
     12      15.5474      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0823      1.00000
      2      -9.7459      1.00000
      3      -7.7492      1.00000
      4      -4.9312      1.00000
      5      -1.6355      1.00000
      6       2.3300      1.00342
      7       4.7845     -0.00000
      8       6.7797     -0.00000
      9       6.9669     -0.00000
     10      10.9771      0.00000
     11      11.0826      0.00000
     12      11.9589      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0823      1.00000
      2      -9.7459      1.00000
      3      -7.7492      1.00000
      4      -4.9312      1.00000
      5      -1.6355      1.00000
      6       2.3300      1.00342
      7       4.7845     -0.00000
      8       6.7797     -0.00000
      9       6.9669     -0.00000
     10      10.9772      0.00000
     11      11.0826      0.00000
     12      11.9589      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0823      1.00000
      2      -9.7459      1.00000
      3      -7.7492      1.00000
      4      -4.9312      1.00000
      5      -1.6355      1.00000
      6       2.3300      1.00342
      7       4.7845     -0.00000
      8       6.7797     -0.00000
      9       6.9669     -0.00000
     10      10.9771      0.00000
     11      11.0826      0.00000
     12      11.9589      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1814      1.00000
      2      -8.8419      1.00000
      3      -6.8396      1.00000
      4      -4.0076      1.00000
      5      -0.7316      1.00000
      6       3.1749     -0.00837
      7       5.5172     -0.00000
      8       7.2123     -0.00000
      9       7.5953     -0.00000
     10       8.1074     -0.00000
     11       8.7362      0.00000
     12      10.4192      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1814      1.00000
      2      -8.8419      1.00000
      3      -6.8396      1.00000
      4      -4.0076      1.00000
      5      -0.7316      1.00000
      6       3.1749     -0.00837
      7       5.5172     -0.00000
      8       7.2123     -0.00000
      9       7.5953     -0.00000
     10       8.1074     -0.00000
     11       8.7362      0.00000
     12      10.4192      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1814      1.00000
      2      -8.8419      1.00000
      3      -6.8396      1.00000
      4      -4.0076      1.00000
      5      -0.7316      1.00000
      6       3.1749     -0.00837
      7       5.5172     -0.00000
      8       7.2123     -0.00000
      9       7.5953     -0.00000
     10       8.1074     -0.00000
     11       8.7362      0.00000
     12      10.4192      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6775      1.00000
      2      -7.3322      1.00000
      3      -5.3225      1.00000
      4      -2.4834      1.00000
      5       0.7243      1.00000
      6       3.2459     -0.00225
      7       4.5059     -0.00000
      8       5.0177     -0.00000
      9       6.4599     -0.00000
     10       6.9573     -0.00000
     11       8.8113      0.00000
     12       9.9874      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6775      1.00000
      2      -7.3322      1.00000
      3      -5.3225      1.00000
      4      -2.4834      1.00000
      5       0.7243      1.00000
      6       3.2459     -0.00225
      7       4.5059     -0.00000
      8       5.0177     -0.00000
      9       6.4599     -0.00000
     10       6.9573     -0.00000
     11       8.8115      0.00000
     12      10.0626      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6775      1.00000
      2      -7.3322      1.00000
      3      -5.3225      1.00000
      4      -2.4834      1.00000
      5       0.7243      1.00000
      6       3.2459     -0.00225
      7       4.5059     -0.00000
      8       5.0177     -0.00000
      9       6.4599     -0.00000
     10       6.9573     -0.00000
     11       8.8130      0.00000
     12      10.3731      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5647      1.00000
      2      -5.2123      1.00000
      3      -3.2093      1.00000
      4      -0.7727      1.00000
      5      -0.2323      1.00000
      6       1.0368      1.00000
      7       2.8516      0.20662
      8       3.0781     -0.02731
      9       5.5556     -0.00000
     10       6.5473     -0.00000
     11       8.2918      0.00000
     12       9.7264      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5647      1.00000
      2      -5.2123      1.00000
      3      -3.2093      1.00000
      4      -0.7727      1.00000
      5      -0.2323      1.00000
      6       1.0368      1.00000
      7       2.8516      0.20663
      8       3.0781     -0.02732
      9       5.5556     -0.00000
     10       6.5473     -0.00000
     11       8.2918      0.00000
     12       9.8627      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5647      1.00000
      2      -5.2123      1.00000
      3      -3.2093      1.00000
      4      -0.7727      1.00000
      5      -0.2323      1.00000
      6       1.0368      1.00000
      7       2.8516      0.20663
      8       3.0781     -0.02732
      9       5.5556     -0.00000
     10       6.5473     -0.00000
     11       8.2918      0.00000
     12       9.8160      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8567      1.00000
      2      -3.8253      1.00000
      3      -2.5389      1.00000
      4      -2.4947      1.00000
      5      -0.8223      1.00000
      6       0.0355      1.00000
      7       2.3841      1.00894
      8       2.6574      0.91799
      9       5.2612     -0.00000
     10       5.6678     -0.00000
     11       8.4720      0.00000
     12       9.0143      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8567      1.00000
      2      -3.8253      1.00000
      3      -2.5389      1.00000
      4      -2.4947      1.00000
      5      -0.8223      1.00000
      6       0.0355      1.00000
      7       2.3841      1.00893
      8       2.6575      0.91797
      9       5.2612     -0.00000
     10       5.6678     -0.00000
     11       8.4720      0.00000
     12       9.6101      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8567      1.00000
      2      -3.8253      1.00000
      3      -2.5389      1.00000
      4      -2.4947      1.00000
      5      -0.8223      1.00000
      6       0.0355      1.00000
      7       2.3841      1.00893
      8       2.6575      0.91797
      9       5.2612     -0.00000
     10       5.6678     -0.00000
     11       8.4720      0.00000
     12       9.5183      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4817      1.00000
      2      -9.1433      1.00000
      3      -7.1429      1.00000
      4      -4.3149      1.00000
      5      -1.0317      1.00000
      6       2.9040      0.06667
      7       5.2854     -0.00000
      8       7.2573     -0.00000
      9       7.4214     -0.00000
     10       9.9103      0.00000
     11       9.9181      0.00000
     12      10.8352      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4817      1.00000
      2      -9.1433      1.00000
      3      -7.1429      1.00000
      4      -4.3149      1.00000
      5      -1.0317      1.00000
      6       2.9040      0.06667
      7       5.2854     -0.00000
      8       7.2573     -0.00000
      9       7.4214     -0.00000
     10       9.9104      0.00000
     11       9.9181      0.00000
     12      10.8278      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4817      1.00000
      2      -9.1433      1.00000
      3      -7.1429      1.00000
      4      -4.3149      1.00000
      5      -1.0317      1.00000
      6       2.9040      0.06667
      7       5.2854     -0.00000
      8       7.2573     -0.00000
      9       7.4214     -0.00000
     10       9.9104      0.00000
     11       9.9181      0.00000
     12      10.8293      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2795      1.00000
      2      -7.9367      1.00000
      3      -5.9294      1.00000
      4      -3.0889      1.00000
      5       0.1595      1.00000
      6       3.9064     -0.00000
      7       5.5913     -0.00000
      8       6.4316     -0.00000
      9       6.9018     -0.00000
     10       7.9937     -0.00000
     11       8.4539      0.00000
     12       8.7728      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2795      1.00000
      2      -7.9367      1.00000
      3      -5.9294      1.00000
      4      -3.0889      1.00000
      5       0.1595      1.00000
      6       3.9064     -0.00000
      7       5.5914     -0.00000
      8       6.4316     -0.00000
      9       6.9018     -0.00000
     10       7.9937     -0.00000
     11       8.4539      0.00000
     12       8.7728      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2795      1.00000
      2      -7.9367      1.00000
      3      -5.9294      1.00000
      4      -3.0889      1.00000
      5       0.1595      1.00000
      6       3.9064     -0.00000
      7       5.5914     -0.00000
      8       6.4316     -0.00000
      9       6.9018     -0.00000
     10       7.9937     -0.00000
     11       8.4539      0.00000
     12       8.7728      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2795      1.00000
      2      -7.9367      1.00000
      3      -5.9294      1.00000
      4      -3.0889      1.00000
      5       0.1595      1.00000
      6       3.9064     -0.00000
      7       5.5913     -0.00000
      8       6.4316     -0.00000
      9       6.9018     -0.00000
     10       7.9937     -0.00000
     11       8.4539      0.00000
     12       8.7728      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2795      1.00000
      2      -7.9367      1.00000
      3      -5.9294      1.00000
      4      -3.0889      1.00000
      5       0.1595      1.00000
      6       3.9064     -0.00000
      7       5.5914     -0.00000
      8       6.4316     -0.00000
      9       6.9018     -0.00000
     10       7.9937     -0.00000
     11       8.4539      0.00000
     12       8.7728      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2795      1.00000
      2      -7.9367      1.00000
      3      -5.9294      1.00000
      4      -3.0889      1.00000
      5       0.1595      1.00000
      6       3.9064     -0.00000
      7       5.5914     -0.00000
      8       6.4316     -0.00000
      9       6.9018     -0.00000
     10       7.9937     -0.00000
     11       8.4539      0.00000
     12       8.7728      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.1218      1.00000
      3      -4.1102      1.00000
      4      -1.2960      1.00000
      5       1.3355      1.00000
      6       2.1477      1.00004
      7       3.1010     -0.02207
      8       4.8832     -0.00000
      9       5.6559     -0.00000
     10       7.0762     -0.00000
     11       7.4729     -0.00000
     12       8.3437      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.1218      1.00000
      3      -4.1102      1.00000
      4      -1.2960      1.00000
      5       1.3355      1.00000
      6       2.1477      1.00004
      7       3.1010     -0.02207
      8       4.8832     -0.00000
      9       5.6559     -0.00000
     10       7.0762     -0.00000
     11       7.4729     -0.00000
     12       8.3437      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.1218      1.00000
      3      -4.1102      1.00000
      4      -1.2960      1.00000
      5       1.3355      1.00000
      6       2.1477      1.00004
      7       3.1010     -0.02207
      8       4.8832     -0.00000
      9       5.6559     -0.00000
     10       7.0762     -0.00000
     11       7.4729     -0.00000
     12       8.3437      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.1218      1.00000
      3      -4.1102      1.00000
      4      -1.2960      1.00000
      5       1.3355      1.00000
      6       2.1477      1.00004
      7       3.1010     -0.02207
      8       4.8832     -0.00000
      9       5.6559     -0.00000
     10       7.0762     -0.00000
     11       7.4729     -0.00000
     12       8.3437      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.1218      1.00000
      3      -4.1102      1.00000
      4      -1.2960      1.00000
      5       1.3355      1.00000
      6       2.1477      1.00004
      7       3.1010     -0.02207
      8       4.8832     -0.00000
      9       5.6559     -0.00000
     10       7.0762     -0.00000
     11       7.4729     -0.00000
     12       8.3437      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.1218      1.00000
      3      -4.1102      1.00000
      4      -1.2960      1.00000
      5       1.3355      1.00000
      6       2.1477      1.00004
      7       3.1010     -0.02207
      8       4.8832     -0.00000
      9       5.6559     -0.00000
     10       7.0762     -0.00000
     11       7.4729     -0.00000
     12       8.3437      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0510      1.00000
      2      -3.7015      1.00000
      3      -2.0421      1.00000
      4      -1.7754      1.00000
      5      -0.6577      1.00000
      6       1.0977      1.00000
      7       1.7354      1.00000
      8       4.1359     -0.00000
      9       4.3594     -0.00000
     10       6.5481     -0.00000
     11       7.0551     -0.00000
     12       7.8215     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0510      1.00000
      2      -3.7015      1.00000
      3      -2.0421      1.00000
      4      -1.7754      1.00000
      5      -0.6577      1.00000
      6       1.0977      1.00000
      7       1.7354      1.00000
      8       4.1359     -0.00000
      9       4.3594     -0.00000
     10       6.5481     -0.00000
     11       7.0551     -0.00000
     12       7.8215     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0510      1.00000
      2      -3.7015      1.00000
      3      -2.0421      1.00000
      4      -1.7754      1.00000
      5      -0.6577      1.00000
      6       1.0977      1.00000
      7       1.7354      1.00000
      8       4.1359     -0.00000
      9       4.3594     -0.00000
     10       6.5481     -0.00000
     11       7.0551     -0.00000
     12       7.8215     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0510      1.00000
      2      -3.7015      1.00000
      3      -2.0421      1.00000
      4      -1.7754      1.00000
      5      -0.6577      1.00000
      6       1.0977      1.00000
      7       1.7354      1.00000
      8       4.1359     -0.00000
      9       4.3594     -0.00000
     10       6.5481     -0.00000
     11       7.0551     -0.00000
     12       7.8215     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0510      1.00000
      2      -3.7015      1.00000
      3      -2.0421      1.00000
      4      -1.7754      1.00000
      5      -0.6577      1.00000
      6       1.0977      1.00000
      7       1.7354      1.00000
      8       4.1359     -0.00000
      9       4.3594     -0.00000
     10       6.5481     -0.00000
     11       7.0551     -0.00000
     12       7.8215     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0510      1.00000
      2      -3.7015      1.00000
      3      -2.0421      1.00000
      4      -1.7754      1.00000
      5      -0.6577      1.00000
      6       1.0977      1.00000
      7       1.7354      1.00000
      8       4.1359     -0.00000
      9       4.3594     -0.00000
     10       6.5481     -0.00000
     11       7.0551     -0.00000
     12       7.8215     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7732      1.00000
      2      -6.4251      1.00000
      3      -4.4125      1.00000
      4      -1.5780      1.00000
      5       1.5707      1.00000
      6       3.9739     -0.00000
      7       4.2189     -0.00000
      8       5.2668     -0.00000
      9       5.4745     -0.00000
     10       6.0091     -0.00000
     11       7.0902     -0.00000
     12       7.4122     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7732      1.00000
      2      -6.4251      1.00000
      3      -4.4125      1.00000
      4      -1.5780      1.00000
      5       1.5707      1.00000
      6       3.9739     -0.00000
      7       4.2189     -0.00000
      8       5.2668     -0.00000
      9       5.4745     -0.00000
     10       6.0091     -0.00000
     11       7.0902     -0.00000
     12       7.4122     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7732      1.00000
      2      -6.4251      1.00000
      3      -4.4125      1.00000
      4      -1.5780      1.00000
      5       1.5707      1.00000
      6       3.9739     -0.00000
      7       4.2189     -0.00000
      8       5.2668     -0.00000
      9       5.4745     -0.00000
     10       6.0091     -0.00000
     11       7.0902     -0.00000
     12       7.4122     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6567      1.00000
      2      -4.3057      1.00000
      3      -2.3096      1.00000
      4       0.0945      1.00000
      5       0.6455      1.00000
      6       1.8680      1.00000
      7       3.1286     -0.01604
      8       3.6453     -0.00000
      9       4.0138     -0.00000
     10       4.8007     -0.00000
     11       6.3635     -0.00000
     12       6.9122     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6567      1.00000
      2      -4.3057      1.00000
      3      -2.3096      1.00000
      4       0.0945      1.00000
      5       0.6455      1.00000
      6       1.8680      1.00000
      7       3.1286     -0.01604
      8       3.6453     -0.00000
      9       4.0138     -0.00000
     10       4.8007     -0.00000
     11       6.3635     -0.00000
     12       6.9122     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6567      1.00000
      2      -4.3057      1.00000
      3      -2.3096      1.00000
      4       0.0945      1.00000
      5       0.6455      1.00000
      6       1.8680      1.00000
      7       3.1286     -0.01604
      8       3.6453     -0.00000
      9       4.0138     -0.00000
     10       4.8007     -0.00000
     11       6.3635     -0.00000
     12       6.9122     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6567      1.00000
      2      -4.3057      1.00000
      3      -2.3096      1.00000
      4       0.0945      1.00000
      5       0.6455      1.00000
      6       1.8680      1.00000
      7       3.1286     -0.01604
      8       3.6453     -0.00000
      9       4.0138     -0.00000
     10       4.8007     -0.00000
     11       6.3635     -0.00000
     12       6.9122     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6567      1.00000
      2      -4.3057      1.00000
      3      -2.3096      1.00000
      4       0.0945      1.00000
      5       0.6455      1.00000
      6       1.8680      1.00000
      7       3.1286     -0.01604
      8       3.6453     -0.00000
      9       4.0138     -0.00000
     10       4.8007     -0.00000
     11       6.3635     -0.00000
     12       6.9122     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6567      1.00000
      2      -4.3057      1.00000
      3      -2.3096      1.00000
      4       0.0945      1.00000
      5       0.6455      1.00000
      6       1.8680      1.00000
      7       3.1286     -0.01604
      8       3.6453     -0.00000
      9       4.0138     -0.00000
     10       4.8007     -0.00000
     11       6.3635     -0.00000
     12       6.9122     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9542      1.00000
      2      -2.9142      1.00000
      3      -1.6340      1.00000
      4      -1.6157      1.00000
      5       0.0360      1.00000
      6       0.9139      1.00000
      7       2.6729      0.88011
      8       2.9804     -0.02680
      9       3.8588     -0.00000
     10       4.7499     -0.00000
     11       6.1552     -0.00000
     12       6.4670     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9542      1.00000
      2      -2.9142      1.00000
      3      -1.6340      1.00000
      4      -1.6157      1.00000
      5       0.0360      1.00000
      6       0.9139      1.00000
      7       2.6729      0.88010
      8       2.9804     -0.02680
      9       3.8588     -0.00000
     10       4.7499     -0.00000
     11       6.1552     -0.00000
     12       6.4670     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9542      1.00000
      2      -2.9142      1.00000
      3      -1.6340      1.00000
      4      -1.6157      1.00000
      5       0.0360      1.00000
      6       0.9139      1.00000
      7       2.6730      0.88008
      8       2.9804     -0.02680
      9       3.8588     -0.00000
     10       4.7499     -0.00000
     11       6.1552     -0.00000
     12       6.4670     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2347      1.00000
      2      -1.9042      1.00000
      3      -0.2756      1.00000
      4      -0.2363      1.00000
      5      -0.0879      1.00000
      6       0.9321      1.00000
      7       1.2399      1.00000
      8       2.4456      1.02062
      9       3.6897     -0.00000
     10       3.8144     -0.00000
     11       5.9847     -0.00000
     12       6.1973     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2347      1.00000
      2      -1.9042      1.00000
      3      -0.2756      1.00000
      4      -0.2363      1.00000
      5      -0.0879      1.00000
      6       0.9321      1.00000
      7       1.2399      1.00000
      8       2.4456      1.02062
      9       3.6897     -0.00000
     10       3.8144     -0.00000
     11       5.9847     -0.00000
     12       6.1978     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2347      1.00000
      2      -1.9042      1.00000
      3      -0.2756      1.00000
      4      -0.2363      1.00000
      5      -0.0879      1.00000
      6       0.9321      1.00000
      7       1.2399      1.00000
      8       2.4456      1.02062
      9       3.6897     -0.00000
     10       3.8144     -0.00000
     11       5.9846     -0.00000
     12       6.1984     -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  15.782  -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  13.804   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  15.782  -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
116.390 -62.159  -0.000  -0.163   0.000   0.000  -0.008  -0.000
-62.159  33.196   0.000   0.078  -0.000  -0.000   0.006   0.000
 -0.000   0.000   2.096   0.000  -0.000  -0.325  -0.000   0.000
 -0.163   0.078   0.000   1.648   0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000   0.000   2.096   0.000  -0.000  -0.325
  0.000  -0.000  -0.325  -0.000   0.000   0.050   0.000  -0.000
 -0.008   0.006  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.325  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   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    114.8069: real time    115.7605
    FORNL :  cpu time      0.3476: real time      0.3525
    FORCOR:  cpu time      1.8861: real time      1.8978
    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
 -----------------------------------------------------------------------------------------------
   -.307E-05 0.286E-06 0.156E+03   0.452E-13 0.318E-13 -.155E+03   0.323E-05 -.125E-07 -.103E+01
   -.534E-05 -.798E-05 0.521E+02   -.145E-12 -.906E-13 -.523E+02   0.525E-05 0.621E-05 0.381E+00
   -.160E-04 0.807E-05 -.523E+02   0.140E-12 0.902E-13 0.526E+02   0.167E-04 -.797E-05 -.339E+00
   -.176E-05 0.166E-05 -.155E+03   -.396E-13 -.265E-13 0.155E+03   0.340E-05 -.134E-05 0.984E+00
 -----------------------------------------------------------------------------------------------
   -.268E-04 0.267E-05 0.579E-02   0.721E-15 0.484E-14 0.284E-13   0.286E-04 -.312E-05 -.680E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.137701
      1.42873      0.82488      2.34406        -0.000000     -0.000001      0.116714
      2.85746      1.64976      4.65525        -0.000000      0.000001     -0.092827
      0.00000      0.00000      7.00824         0.000001      0.000000      0.113814
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000000     -0.001351


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97526349 eV

  energy  without entropy=      -10.97935197  energy(sigma->0) =      -10.97662632
 
 d Force = 0.4968708E-02[ 0.331E-02, 0.663E-02]  d Energy = 0.5044334E-02-0.756E-04
 d Force = 0.2379799E+00[ 0.231E+00, 0.245E+00]  d Ewald  = 0.2379791E+00 0.848E-06


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


    POTLOK:  cpu time      1.8704: real time      1.8821


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.170E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9482
 eigenvalue spectrum of G is  1.9482


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


    WAVPRE:  cpu time      0.0054: real time      0.0540
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0410: real time      0.0412
    POTLOK:  cpu time      1.8778: real time      1.8933
    EDDIAG:  cpu time    155.1712: real time    156.5195
    CHARGE:  cpu time      0.1553: real time      0.1568
 writing wavefunctions
     LOOP+:  cpu time   2476.0113: real time   2499.1880


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


    POTLOK:  cpu time      0.6428: real time      0.6496
    SETDIJ:  cpu time      1.2308: real time      1.2383
    TRIAL :  cpu time    155.2984: real time    156.6868
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.3356: real time    158.7403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6900840E-02  (-0.5680699E-02)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0017328 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -508.92522160
  -exchange      EXHF   =        26.48407381
  -V(xc)+E(xc)   XCENC  =       -66.89364281
  PAW double counting   =     81533.43327209   -81452.66761051
  entropy T*S    EENTRO =         0.00366215
  eigenvalues    EBANDS =       -34.06169462
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96835624 eV

  energy without entropy =      -10.97201839  energy(sigma->0) =      -10.96957696
  exchange ACFDT corr.  =         0.00033794  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6479
    SETDIJ:  cpu time      1.2345: real time      1.2403
    TRIAL :  cpu time    154.9779: real time    156.3805
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1556: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    157.0128: real time    158.4284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4381001E-02  (-0.3828424E-02)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0017109 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -508.37176436
  -exchange      EXHF   =        26.47871969
  -V(xc)+E(xc)   XCENC  =       -66.89564387
  PAW double counting   =     81531.38377004   -81450.61787353
  entropy T*S    EENTRO =         0.00343654
  eigenvalues    EBANDS =       -34.61212916
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97273724 eV

  energy without entropy =      -10.97617378  energy(sigma->0) =      -10.97388276
  exchange ACFDT corr.  =         0.00022555  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2408: real time      1.2465
    TRIAL :  cpu time    155.1194: real time    156.5234
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.1614: real time    158.5785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2540661E-02  (-0.1286195E-02)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0017115 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -507.90888545
  -exchange      EXHF   =        26.47402625
  -V(xc)+E(xc)   XCENC  =       -66.89746359
  PAW double counting   =     81525.91364350   -81445.14761708
  entropy T*S    EENTRO =         0.00338636
  eigenvalues    EBANDS =       -35.07093985
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97527790 eV

  energy without entropy =      -10.97866427  energy(sigma->0) =      -10.97640669
  exchange ACFDT corr.  =         0.00008292  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2371: real time      1.2427
    TRIAL :  cpu time    155.2104: real time    156.6170
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.2491: real time    158.6686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7249226E-03  (-0.5563289E-03)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.0017237 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -507.79671930
  -exchange      EXHF   =        26.47286079
  -V(xc)+E(xc)   XCENC  =       -66.89807219
  PAW double counting   =     81517.29643179   -81436.53045003
  entropy T*S    EENTRO =         0.00344053
  eigenvalues    EBANDS =       -35.18196202
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97600283 eV

  energy without entropy =      -10.97944336  energy(sigma->0) =      -10.97714967
  exchange ACFDT corr.  =         0.00004350  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2429: real time      1.2486
    TRIAL :  cpu time    155.1077: real time    156.5043
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1560: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.1521: real time    158.5619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3978656E-03  (-0.4619725E-03)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0017357 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -507.89445910
  -exchange      EXHF   =        26.47412755
  -V(xc)+E(xc)   XCENC  =       -66.89779076
  PAW double counting   =     81513.34788064   -81432.58213957
  entropy T*S    EENTRO =         0.00350765
  eigenvalues    EBANDS =       -35.08598177
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97640069 eV

  energy without entropy =      -10.97990834  energy(sigma->0) =      -10.97756991
  exchange ACFDT corr.  =         0.00007216  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2431: real time      1.2492
    TRIAL :  cpu time    154.9984: real time    156.3993
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.0434: real time    158.4574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3445870E-03  (-0.2759014E-03)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0017427 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -508.00777889
  -exchange      EXHF   =        26.47588720
  -V(xc)+E(xc)   XCENC  =       -66.89726857
  PAW double counting   =     81517.88132452   -81437.11575547
  entropy T*S    EENTRO =         0.00355364
  eigenvalues    EBANDS =       -34.97518350
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97674528 eV

  energy without entropy =      -10.98029892  energy(sigma->0) =      -10.97792983
  exchange ACFDT corr.  =         0.00011234  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6494
    SETDIJ:  cpu time      1.2402: real time      1.2459
    TRIAL :  cpu time    155.2601: real time    156.6654
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.3007: real time    158.7210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2000558E-03  (-0.1321717E-03)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0017435 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -508.06351243
  -exchange      EXHF   =        26.47712623
  -V(xc)+E(xc)   XCENC  =       -66.89687500
  PAW double counting   =     81529.37545200   -81448.61001519
  entropy T*S    EENTRO =         0.00358469
  eigenvalues    EBANDS =       -34.92119638
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97694533 eV

  energy without entropy =      -10.98053003  energy(sigma->0) =      -10.97814023
  exchange ACFDT corr.  =         0.00014331  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6488
    SETDIJ:  cpu time      1.2407: real time      1.2483
    TRIAL :  cpu time    154.8143: real time    156.2006
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1564: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    156.8571: real time    158.2585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9118381E-04  (-0.6829555E-04)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0017368 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -508.07933912
  -exchange      EXHF   =        26.47770362
  -V(xc)+E(xc)   XCENC  =       -66.89668623
  PAW double counting   =     81544.30997113   -81463.54459522
  entropy T*S    EENTRO =         0.00361191
  eigenvalues    EBANDS =       -34.90619718
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97703652 eV

  energy without entropy =      -10.98064843  energy(sigma->0) =      -10.97824049
  exchange ACFDT corr.  =         0.00016469  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6481
    SETDIJ:  cpu time      1.2408: real time      1.2467
    TRIAL :  cpu time    155.1385: real time    156.5423
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.1804: real time    158.5972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5264769E-04  (-0.4883612E-04)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0017252 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -508.08355395
  -exchange      EXHF   =        26.47776143
  -V(xc)+E(xc)   XCENC  =       -66.89666489
  PAW double counting   =     81561.75356752   -81480.98815730
  entropy T*S    EENTRO =         0.00363611
  eigenvalues    EBANDS =       -34.90217567
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97708917 eV

  energy without entropy =      -10.98072527  energy(sigma->0) =      -10.97830120
  exchange ACFDT corr.  =         0.00018080  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2415: real time      1.2471
    TRIAL :  cpu time    154.9693: real time    156.3678
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1560: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.0121: real time    158.4237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3817526E-04  (-0.3010685E-04)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0017127 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -508.08378903
  -exchange      EXHF   =        26.47752202
  -V(xc)+E(xc)   XCENC  =       -66.89674255
  PAW double counting   =     81580.14165108   -81499.37617657
  entropy T*S    EENTRO =         0.00365249
  eigenvalues    EBANDS =       -34.90175018
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97712734 eV

  energy without entropy =      -10.98077983  energy(sigma->0) =      -10.97834484
  exchange ACFDT corr.  =         0.00019291  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2417: real time      1.2476
    TRIAL :  cpu time    154.8862: real time    156.2905
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1564: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    156.9294: real time    158.3466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2298383E-04  (-0.1544276E-04)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0017023 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -508.07632426
  -exchange      EXHF   =        26.47721467
  -V(xc)+E(xc)   XCENC  =       -66.89684404
  PAW double counting   =     81598.18141051   -81517.41588592
  entropy T*S    EENTRO =         0.00366036
  eigenvalues    EBANDS =       -34.90889557
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97715033 eV

  energy without entropy =      -10.98081069  energy(sigma->0) =      -10.97837045
  exchange ACFDT corr.  =         0.00020037  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2451: real time      1.2509
    TRIAL :  cpu time    154.9496: real time    156.3496
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1565: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    156.9968: real time    158.4099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159914E-04  (-0.8080284E-05)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0016949 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -508.06377565
  -exchange      EXHF   =        26.47701793
  -V(xc)+E(xc)   XCENC  =       -66.89691049
  PAW double counting   =     81614.38290139   -81533.61736585
  entropy T*S    EENTRO =         0.00366489
  eigenvalues    EBANDS =       -34.92121141
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97716192 eV

  energy without entropy =      -10.98082682  energy(sigma->0) =      -10.97838356
  exchange ACFDT corr.  =         0.00020399  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2411: real time      1.2471
    TRIAL :  cpu time    154.7132: real time    156.1146
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    154.9143: real time    156.2513
    CHARGE:  cpu time      0.1553: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    311.6694: real time    314.4208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6314978E-05  (-0.4521131E-05)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0016899 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.74908863
  -Hartree energ DENC   =      -508.05513871
  -exchange      EXHF   =        26.47706399
  -V(xc)+E(xc)   XCENC  =       -66.89692540
  PAW double counting   =     81627.70084179   -81546.93531279
  entropy T*S    EENTRO =         0.00367089
  eigenvalues    EBANDS =       -34.92980408
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97716824 eV

  energy without entropy =      -10.98083913  energy(sigma->0) =      -10.97839187
  exchange ACFDT corr.  =         0.00020648  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0647


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4766       2 -70.3779       3 -70.3837       4 -70.4857
 
 
 
 E-fermi :   2.7750     XC(G=0):  -4.7812     alpha+bet : -8.1680

 Fermi energy:         2.7749945014

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3815      1.00000
      2      -9.9960      1.00000
      3      -8.0661      1.00000
      4      -5.2382      1.00000
      5      -1.9365      1.00000
      6       2.0343      1.00000
      7       4.5120     -0.00000
      8       6.5295     -0.00000
      9       6.7047     -0.00000
     10      10.8420      0.00000
     11      10.8579      0.00000
     12      15.5203      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0814      1.00000
      2      -9.6948      1.00000
      3      -7.7630      1.00000
      4      -4.9292      1.00000
      5      -1.6332      1.00000
      6       2.3340      1.00389
      7       4.7683     -0.00000
      8       6.7785     -0.00000
      9       6.9484     -0.00000
     10      10.9713      0.00000
     11      11.0760      0.00000
     12      11.9606      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0814      1.00000
      2      -9.6948      1.00000
      3      -7.7630      1.00000
      4      -4.9292      1.00000
      5      -1.6332      1.00000
      6       2.3340      1.00389
      7       4.7683     -0.00000
      8       6.7785     -0.00000
      9       6.9484     -0.00000
     10      10.9713      0.00000
     11      11.0760      0.00000
     12      11.9606      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0814      1.00000
      2      -9.6948      1.00000
      3      -7.7630      1.00000
      4      -4.9292      1.00000
      5      -1.6332      1.00000
      6       2.3340      1.00389
      7       4.7683     -0.00000
      8       6.7785     -0.00000
      9       6.9484     -0.00000
     10      10.9713      0.00000
     11      11.0760      0.00000
     12      11.9606      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1807      1.00000
      2      -8.7906      1.00000
      3      -6.8536      1.00000
      4      -4.0057      1.00000
      5      -0.7295      1.00000
      6       3.1781     -0.00762
      7       5.5027     -0.00000
      8       7.2075     -0.00000
      9       7.5897     -0.00000
     10       8.0953     -0.00000
     11       8.7837      0.00000
     12      10.4079      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1807      1.00000
      2      -8.7906      1.00000
      3      -6.8536      1.00000
      4      -4.0057      1.00000
      5      -0.7295      1.00000
      6       3.1781     -0.00762
      7       5.5027     -0.00000
      8       7.2075     -0.00000
      9       7.5897     -0.00000
     10       8.0953     -0.00000
     11       8.7837      0.00000
     12      10.4079      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1807      1.00000
      2      -8.7906      1.00000
      3      -6.8536      1.00000
      4      -4.0057      1.00000
      5      -0.7295      1.00000
      6       3.1781     -0.00762
      7       5.5027     -0.00000
      8       7.2075     -0.00000
      9       7.5897     -0.00000
     10       8.0953     -0.00000
     11       8.7837      0.00000
     12      10.4079      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6771      1.00000
      2      -7.2804      1.00000
      3      -5.3366      1.00000
      4      -2.4815      1.00000
      5       0.7268      1.00000
      6       3.2432     -0.00226
      7       4.5373     -0.00000
      8       5.0415     -0.00000
      9       6.4424     -0.00000
     10       6.9447     -0.00000
     11       8.7956      0.00000
     12      10.4996      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6771      1.00000
      2      -7.2804      1.00000
      3      -5.3366      1.00000
      4      -2.4815      1.00000
      5       0.7268      1.00000
      6       3.2432     -0.00226
      7       4.5373     -0.00000
      8       5.0415     -0.00000
      9       6.4424     -0.00000
     10       6.9447     -0.00000
     11       8.7957      0.00000
     12      10.5669      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6771      1.00000
      2      -7.2804      1.00000
      3      -5.3366      1.00000
      4      -2.4815      1.00000
      5       0.7268      1.00000
      6       3.2432     -0.00226
      7       4.5373     -0.00000
      8       5.0415     -0.00000
      9       6.4424     -0.00000
     10       6.9447     -0.00000
     11       8.7954      0.00000
     12      10.4549      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5649      1.00000
      2      -5.1597      1.00000
      3      -3.2231      1.00000
      4      -0.7748      1.00000
      5      -0.2219      1.00000
      6       1.0783      1.00000
      7       2.8531      0.19415
      8       3.0657     -0.02950
      9       5.5580     -0.00000
     10       6.5498     -0.00000
     11       8.2847      0.00000
     12       9.9533      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5649      1.00000
      2      -5.1597      1.00000
      3      -3.2231      1.00000
      4      -0.7748      1.00000
      5      -0.2219      1.00000
      6       1.0783      1.00000
      7       2.8531      0.19415
      8       3.0657     -0.02950
      9       5.5580     -0.00000
     10       6.5498     -0.00000
     11       8.2847      0.00000
     12       9.9667      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5649      1.00000
      2      -5.1597      1.00000
      3      -3.2231      1.00000
      4      -0.7748      1.00000
      5      -0.2219      1.00000
      6       1.0783      1.00000
      7       2.8531      0.19415
      8       3.0657     -0.02950
      9       5.5580     -0.00000
     10       6.5498     -0.00000
     11       8.2847      0.00000
     12       9.7100      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8515      1.00000
      2      -3.8330      1.00000
      3      -2.4827      1.00000
      4      -2.4459      1.00000
      5      -0.8328      1.00000
      6       0.0177      1.00000
      7       2.3880      1.00985
      8       2.6567      0.91407
      9       5.2645     -0.00000
     10       5.6689     -0.00000
     11       8.4704      0.00000
     12       9.6866      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8515      1.00000
      2      -3.8330      1.00000
      3      -2.4827      1.00000
      4      -2.4459      1.00000
      5      -0.8328      1.00000
      6       0.0177      1.00000
      7       2.3880      1.00985
      8       2.6567      0.91408
      9       5.2645     -0.00000
     10       5.6689     -0.00000
     11       8.4704      0.00000
     12       9.6028      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8515      1.00000
      2      -3.8330      1.00000
      3      -2.4827      1.00000
      4      -2.4459      1.00000
      5      -0.8328      1.00000
      6       0.0177      1.00000
      7       2.3880      1.00985
      8       2.6567      0.91408
      9       5.2645     -0.00000
     10       5.6689     -0.00000
     11       8.4704      0.00000
     12       9.4870      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4810      1.00000
      2      -9.0921      1.00000
      3      -7.1568      1.00000
      4      -4.3129      1.00000
      5      -1.0296      1.00000
      6       2.9075      0.05421
      7       5.2699     -0.00000
      8       7.2551     -0.00000
      9       7.4051     -0.00000
     10       9.9025      0.00000
     11       9.9169      0.00000
     12      10.9051      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4810      1.00000
      2      -9.0921      1.00000
      3      -7.1568      1.00000
      4      -4.3129      1.00000
      5      -1.0296      1.00000
      6       2.9075      0.05421
      7       5.2699     -0.00000
      8       7.2551     -0.00000
      9       7.4051     -0.00000
     10       9.9025      0.00000
     11       9.9169      0.00000
     12      10.8873      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4810      1.00000
      2      -9.0921      1.00000
      3      -7.1568      1.00000
      4      -4.3129      1.00000
      5      -1.0296      1.00000
      6       2.9075      0.05421
      7       5.2699     -0.00000
      8       7.2551     -0.00000
      9       7.4051     -0.00000
     10       9.9025      0.00000
     11       9.9169      0.00000
     12      10.8884      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2790      1.00000
      2      -7.8850      1.00000
      3      -5.9435      1.00000
      4      -3.0871      1.00000
      5       0.1615      1.00000
      6       3.9081     -0.00000
      7       5.5936     -0.00000
      8       6.4143     -0.00000
      9       6.9494     -0.00000
     10       7.9900     -0.00000
     11       8.4070      0.00000
     12       8.5494      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2790      1.00000
      2      -7.8850      1.00000
      3      -5.9435      1.00000
      4      -3.0871      1.00000
      5       0.1615      1.00000
      6       3.9081     -0.00000
      7       5.5936     -0.00000
      8       6.4143     -0.00000
      9       6.9494     -0.00000
     10       7.9900     -0.00000
     11       8.4070      0.00000
     12       8.5494      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2790      1.00000
      2      -7.8850      1.00000
      3      -5.9435      1.00000
      4      -3.0871      1.00000
      5       0.1615      1.00000
      6       3.9081     -0.00000
      7       5.5936     -0.00000
      8       6.4143     -0.00000
      9       6.9494     -0.00000
     10       7.9900     -0.00000
     11       8.4070      0.00000
     12       8.5494      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2790      1.00000
      2      -7.8850      1.00000
      3      -5.9435      1.00000
      4      -3.0871      1.00000
      5       0.1615      1.00000
      6       3.9081     -0.00000
      7       5.5936     -0.00000
      8       6.4143     -0.00000
      9       6.9494     -0.00000
     10       7.9900     -0.00000
     11       8.4070      0.00000
     12       8.5494      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2790      1.00000
      2      -7.8850      1.00000
      3      -5.9435      1.00000
      4      -3.0871      1.00000
      5       0.1615      1.00000
      6       3.9081     -0.00000
      7       5.5936     -0.00000
      8       6.4143     -0.00000
      9       6.9494     -0.00000
     10       7.9900     -0.00000
     11       8.4070      0.00000
     12       8.5494      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2790      1.00000
      2      -7.8850      1.00000
      3      -5.9435      1.00000
      4      -3.0871      1.00000
      5       0.1615      1.00000
      6       3.9081     -0.00000
      7       5.5936     -0.00000
      8       6.4143     -0.00000
      9       6.9494     -0.00000
     10       7.9900     -0.00000
     11       8.4070      0.00000
     12       8.5494      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.0695      1.00000
      3      -4.1243      1.00000
      4      -1.2940      1.00000
      5       1.3381      1.00000
      6       2.1488      1.00005
      7       3.1490     -0.01177
      8       4.8687     -0.00000
      9       5.6582     -0.00000
     10       7.0781     -0.00000
     11       7.4783     -0.00000
     12       8.2910      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.0695      1.00000
      3      -4.1243      1.00000
      4      -1.2940      1.00000
      5       1.3381      1.00000
      6       2.1488      1.00005
      7       3.1490     -0.01177
      8       4.8687     -0.00000
      9       5.6582     -0.00000
     10       7.0781     -0.00000
     11       7.4783     -0.00000
     12       8.2910      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.0695      1.00000
      3      -4.1243      1.00000
      4      -1.2940      1.00000
      5       1.3381      1.00000
      6       2.1488      1.00005
      7       3.1490     -0.01177
      8       4.8687     -0.00000
      9       5.6582     -0.00000
     10       7.0781     -0.00000
     11       7.4783     -0.00000
     12       8.2910      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.0695      1.00000
      3      -4.1243      1.00000
      4      -1.2940      1.00000
      5       1.3381      1.00000
      6       2.1488      1.00005
      7       3.1490     -0.01177
      8       4.8687     -0.00000
      9       5.6582     -0.00000
     10       7.0781     -0.00000
     11       7.4783     -0.00000
     12       8.2910      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.0695      1.00000
      3      -4.1243      1.00000
      4      -1.2940      1.00000
      5       1.3381      1.00000
      6       2.1488      1.00005
      7       3.1490     -0.01177
      8       4.8687     -0.00000
      9       5.6582     -0.00000
     10       7.0781     -0.00000
     11       7.4783     -0.00000
     12       8.2910      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.0695      1.00000
      3      -4.1243      1.00000
      4      -1.2940      1.00000
      5       1.3381      1.00000
      6       2.1488      1.00005
      7       3.1490     -0.01177
      8       4.8687     -0.00000
      9       5.6582     -0.00000
     10       7.0781     -0.00000
     11       7.4783     -0.00000
     12       8.2910      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0517      1.00000
      2      -3.6485      1.00000
      3      -2.0442      1.00000
      4      -1.7838      1.00000
      5      -0.6110      1.00000
      6       1.0905      1.00000
      7       1.7308      1.00000
      8       4.1318     -0.00000
      9       4.3671     -0.00000
     10       6.5482     -0.00000
     11       7.0596     -0.00000
     12       7.8390     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0517      1.00000
      2      -3.6485      1.00000
      3      -2.0442      1.00000
      4      -1.7838      1.00000
      5      -0.6110      1.00000
      6       1.0905      1.00000
      7       1.7308      1.00000
      8       4.1318     -0.00000
      9       4.3671     -0.00000
     10       6.5482     -0.00000
     11       7.0596     -0.00000
     12       7.8390     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0517      1.00000
      2      -3.6485      1.00000
      3      -2.0442      1.00000
      4      -1.7838      1.00000
      5      -0.6110      1.00000
      6       1.0905      1.00000
      7       1.7308      1.00000
      8       4.1318     -0.00000
      9       4.3671     -0.00000
     10       6.5482     -0.00000
     11       7.0596     -0.00000
     12       7.8390     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0517      1.00000
      2      -3.6485      1.00000
      3      -2.0442      1.00000
      4      -1.7838      1.00000
      5      -0.6110      1.00000
      6       1.0905      1.00000
      7       1.7308      1.00000
      8       4.1318     -0.00000
      9       4.3671     -0.00000
     10       6.5482     -0.00000
     11       7.0596     -0.00000
     12       7.8390     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0517      1.00000
      2      -3.6485      1.00000
      3      -2.0442      1.00000
      4      -1.7838      1.00000
      5      -0.6110      1.00000
      6       1.0905      1.00000
      7       1.7308      1.00000
      8       4.1318     -0.00000
      9       4.3671     -0.00000
     10       6.5482     -0.00000
     11       7.0596     -0.00000
     12       7.8390     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0517      1.00000
      2      -3.6485      1.00000
      3      -2.0442      1.00000
      4      -1.7838      1.00000
      5      -0.6110      1.00000
      6       1.0905      1.00000
      7       1.7308      1.00000
      8       4.1318     -0.00000
      9       4.3671     -0.00000
     10       6.5482     -0.00000
     11       7.0596     -0.00000
     12       7.8390     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7730      1.00000
      2      -6.3729      1.00000
      3      -4.4267      1.00000
      4      -1.5762      1.00000
      5       1.5734      1.00000
      6       3.9663     -0.00000
      7       4.2226     -0.00000
      8       5.3019     -0.00000
      9       5.5215     -0.00000
     10       6.0295     -0.00000
     11       7.0808     -0.00000
     12       7.3905     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7730      1.00000
      2      -6.3729      1.00000
      3      -4.4267      1.00000
      4      -1.5762      1.00000
      5       1.5734      1.00000
      6       3.9663     -0.00000
      7       4.2226     -0.00000
      8       5.3019     -0.00000
      9       5.5215     -0.00000
     10       6.0295     -0.00000
     11       7.0808     -0.00000
     12       7.3905     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7730      1.00000
      2      -6.3729      1.00000
      3      -4.4267      1.00000
      4      -1.5762      1.00000
      5       1.5734      1.00000
      6       3.9663     -0.00000
      7       4.2226     -0.00000
      8       5.3019     -0.00000
      9       5.5215     -0.00000
     10       6.0295     -0.00000
     11       7.0808     -0.00000
     12       7.3905     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.2529      1.00000
      3      -2.3232      1.00000
      4       0.0921      1.00000
      5       0.6562      1.00000
      6       1.9064      1.00000
      7       3.1358     -0.01416
      8       3.6406     -0.00000
      9       4.0103     -0.00000
     10       4.8398     -0.00000
     11       6.3592     -0.00000
     12       6.9049     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.2529      1.00000
      3      -2.3232      1.00000
      4       0.0921      1.00000
      5       0.6562      1.00000
      6       1.9064      1.00000
      7       3.1358     -0.01416
      8       3.6406     -0.00000
      9       4.0103     -0.00000
     10       4.8398     -0.00000
     11       6.3592     -0.00000
     12       6.9049     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.2529      1.00000
      3      -2.3232      1.00000
      4       0.0921      1.00000
      5       0.6562      1.00000
      6       1.9064      1.00000
      7       3.1358     -0.01416
      8       3.6406     -0.00000
      9       4.0103     -0.00000
     10       4.8398     -0.00000
     11       6.3592     -0.00000
     12       6.9049     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.2529      1.00000
      3      -2.3232      1.00000
      4       0.0921      1.00000
      5       0.6562      1.00000
      6       1.9064      1.00000
      7       3.1358     -0.01416
      8       3.6406     -0.00000
      9       4.0103     -0.00000
     10       4.8398     -0.00000
     11       6.3592     -0.00000
     12       6.9049     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.2529      1.00000
      3      -2.3232      1.00000
      4       0.0921      1.00000
      5       0.6562      1.00000
      6       1.9064      1.00000
      7       3.1358     -0.01416
      8       3.6406     -0.00000
      9       4.0103     -0.00000
     10       4.8398     -0.00000
     11       6.3592     -0.00000
     12       6.9049     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.2529      1.00000
      3      -2.3232      1.00000
      4       0.0921      1.00000
      5       0.6562      1.00000
      6       1.9064      1.00000
      7       3.1358     -0.01416
      8       3.6406     -0.00000
      9       4.0103     -0.00000
     10       4.8398     -0.00000
     11       6.3592     -0.00000
     12       6.9049     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9495      1.00000
      2      -2.9223      1.00000
      3      -1.5789      1.00000
      4      -1.5655      1.00000
      5       0.0258      1.00000
      6       0.8968      1.00000
      7       2.6663      0.89101
      8       2.9967     -0.03311
      9       3.8652     -0.00000
     10       4.7829     -0.00000
     11       6.1609     -0.00000
     12       6.4461     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9495      1.00000
      2      -2.9223      1.00000
      3      -1.5789      1.00000
      4      -1.5655      1.00000
      5       0.0258      1.00000
      6       0.8968      1.00000
      7       2.6663      0.89102
      8       2.9967     -0.03311
      9       3.8652     -0.00000
     10       4.7829     -0.00000
     11       6.1609     -0.00000
     12       6.4461     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9495      1.00000
      2      -2.9223      1.00000
      3      -1.5789      1.00000
      4      -1.5655      1.00000
      5       0.0258      1.00000
      6       0.8968      1.00000
      7       2.6663      0.89102
      8       2.9967     -0.03311
      9       3.8652     -0.00000
     10       4.7829     -0.00000
     11       6.1609     -0.00000
     12       6.4461     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2361      1.00000
      2      -1.8515      1.00000
      3      -0.2716      1.00000
      4      -0.2454      1.00000
      5      -0.0925      1.00000
      6       0.9877      1.00000
      7       1.2779      1.00000
      8       2.4361      1.01901
      9       3.6909     -0.00000
     10       3.7967     -0.00000
     11       5.9859     -0.00000
     12       6.2088     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2361      1.00000
      2      -1.8515      1.00000
      3      -0.2716      1.00000
      4      -0.2454      1.00000
      5      -0.0925      1.00000
      6       0.9877      1.00000
      7       1.2779      1.00000
      8       2.4361      1.01901
      9       3.6909     -0.00000
     10       3.7967     -0.00000
     11       5.9854     -0.00000
     12       6.2053     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2361      1.00000
      2      -1.8515      1.00000
      3      -0.2716      1.00000
      4      -0.2454      1.00000
      5      -0.0925      1.00000
      6       0.9877      1.00000
      7       1.2779      1.00000
      8       2.4361      1.01901
      9       3.6909     -0.00000
     10       3.7967     -0.00000
     11       5.9851     -0.00000
     12       6.2087     -0.00000
 Fermi energy:         2.7749945014

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3815      1.00000
      2      -9.9960      1.00000
      3      -8.0661      1.00000
      4      -5.2382      1.00000
      5      -1.9365      1.00000
      6       2.0343      1.00000
      7       4.5120     -0.00000
      8       6.5295     -0.00000
      9       6.7047     -0.00000
     10      10.8420      0.00000
     11      10.8579      0.00000
     12      15.5527      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0814      1.00000
      2      -9.6948      1.00000
      3      -7.7630      1.00000
      4      -4.9292      1.00000
      5      -1.6332      1.00000
      6       2.3340      1.00389
      7       4.7683     -0.00000
      8       6.7785     -0.00000
      9       6.9484     -0.00000
     10      10.9713      0.00000
     11      11.0760      0.00000
     12      11.9606      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0814      1.00000
      2      -9.6948      1.00000
      3      -7.7630      1.00000
      4      -4.9292      1.00000
      5      -1.6332      1.00000
      6       2.3340      1.00389
      7       4.7683     -0.00000
      8       6.7785     -0.00000
      9       6.9484     -0.00000
     10      10.9713      0.00000
     11      11.0760      0.00000
     12      11.9606      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0814      1.00000
      2      -9.6948      1.00000
      3      -7.7630      1.00000
      4      -4.9292      1.00000
      5      -1.6332      1.00000
      6       2.3340      1.00389
      7       4.7683     -0.00000
      8       6.7785     -0.00000
      9       6.9484     -0.00000
     10      10.9713      0.00000
     11      11.0760      0.00000
     12      11.9606      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1807      1.00000
      2      -8.7906      1.00000
      3      -6.8536      1.00000
      4      -4.0057      1.00000
      5      -0.7295      1.00000
      6       3.1781     -0.00762
      7       5.5027     -0.00000
      8       7.2075     -0.00000
      9       7.5897     -0.00000
     10       8.0953     -0.00000
     11       8.7837      0.00000
     12      10.4079      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1807      1.00000
      2      -8.7906      1.00000
      3      -6.8536      1.00000
      4      -4.0057      1.00000
      5      -0.7295      1.00000
      6       3.1781     -0.00762
      7       5.5027     -0.00000
      8       7.2075     -0.00000
      9       7.5897     -0.00000
     10       8.0953     -0.00000
     11       8.7837      0.00000
     12      10.4079      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1807      1.00000
      2      -8.7906      1.00000
      3      -6.8536      1.00000
      4      -4.0057      1.00000
      5      -0.7295      1.00000
      6       3.1781     -0.00762
      7       5.5027     -0.00000
      8       7.2075     -0.00000
      9       7.5897     -0.00000
     10       8.0953     -0.00000
     11       8.7837      0.00000
     12      10.4079      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6771      1.00000
      2      -7.2804      1.00000
      3      -5.3366      1.00000
      4      -2.4815      1.00000
      5       0.7268      1.00000
      6       3.2432     -0.00226
      7       4.5373     -0.00000
      8       5.0415     -0.00000
      9       6.4424     -0.00000
     10       6.9447     -0.00000
     11       8.7810      0.00000
     12       9.5879      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6771      1.00000
      2      -7.2804      1.00000
      3      -5.3366      1.00000
      4      -2.4815      1.00000
      5       0.7268      1.00000
      6       3.2432     -0.00226
      7       4.5373     -0.00000
      8       5.0415     -0.00000
      9       6.4424     -0.00000
     10       6.9447     -0.00000
     11       8.7774      0.00000
     12       9.6751      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6771      1.00000
      2      -7.2804      1.00000
      3      -5.3366      1.00000
      4      -2.4815      1.00000
      5       0.7268      1.00000
      6       3.2432     -0.00226
      7       4.5373     -0.00000
      8       5.0415     -0.00000
      9       6.4424     -0.00000
     10       6.9447     -0.00000
     11       8.7935      0.00000
     12      10.0241      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5649      1.00000
      2      -5.1597      1.00000
      3      -3.2231      1.00000
      4      -0.7748      1.00000
      5      -0.2219      1.00000
      6       1.0783      1.00000
      7       2.8531      0.19415
      8       3.0657     -0.02950
      9       5.5580     -0.00000
     10       6.5498     -0.00000
     11       8.2844      0.00000
     12       9.4927      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5649      1.00000
      2      -5.1597      1.00000
      3      -3.2231      1.00000
      4      -0.7748      1.00000
      5      -0.2219      1.00000
      6       1.0783      1.00000
      7       2.8531      0.19415
      8       3.0657     -0.02950
      9       5.5580     -0.00000
     10       6.5498     -0.00000
     11       8.2847      0.00000
     12       9.7176      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5649      1.00000
      2      -5.1597      1.00000
      3      -3.2231      1.00000
      4      -0.7748      1.00000
      5      -0.2219      1.00000
      6       1.0783      1.00000
      7       2.8531      0.19416
      8       3.0657     -0.02950
      9       5.5580     -0.00000
     10       6.5498     -0.00000
     11       8.2846      0.00000
     12       9.6316      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8515      1.00000
      2      -3.8330      1.00000
      3      -2.4827      1.00000
      4      -2.4459      1.00000
      5      -0.8328      1.00000
      6       0.0177      1.00000
      7       2.3880      1.00985
      8       2.6567      0.91410
      9       5.2645     -0.00000
     10       5.6689     -0.00000
     11       8.4704      0.00000
     12       9.0174      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8515      1.00000
      2      -3.8330      1.00000
      3      -2.4827      1.00000
      4      -2.4459      1.00000
      5      -0.8328      1.00000
      6       0.0177      1.00000
      7       2.3880      1.00985
      8       2.6567      0.91409
      9       5.2645     -0.00000
     10       5.6689     -0.00000
     11       8.4704      0.00000
     12       9.5668      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8515      1.00000
      2      -3.8330      1.00000
      3      -2.4827      1.00000
      4      -2.4459      1.00000
      5      -0.8328      1.00000
      6       0.0177      1.00000
      7       2.3880      1.00985
      8       2.6567      0.91409
      9       5.2645     -0.00000
     10       5.6689     -0.00000
     11       8.4704      0.00000
     12       9.4591      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4810      1.00000
      2      -9.0921      1.00000
      3      -7.1568      1.00000
      4      -4.3129      1.00000
      5      -1.0296      1.00000
      6       2.9075      0.05422
      7       5.2699     -0.00000
      8       7.2551     -0.00000
      9       7.4051     -0.00000
     10       9.9025      0.00000
     11       9.9169      0.00000
     12      10.8808      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4810      1.00000
      2      -9.0921      1.00000
      3      -7.1568      1.00000
      4      -4.3129      1.00000
      5      -1.0296      1.00000
      6       2.9075      0.05422
      7       5.2699     -0.00000
      8       7.2551     -0.00000
      9       7.4051     -0.00000
     10       9.9025      0.00000
     11       9.9169      0.00000
     12      10.8710      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4810      1.00000
      2      -9.0921      1.00000
      3      -7.1568      1.00000
      4      -4.3129      1.00000
      5      -1.0296      1.00000
      6       2.9075      0.05422
      7       5.2699     -0.00000
      8       7.2551     -0.00000
      9       7.4051     -0.00000
     10       9.9025      0.00000
     11       9.9169      0.00000
     12      10.8750      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2790      1.00000
      2      -7.8850      1.00000
      3      -5.9435      1.00000
      4      -3.0871      1.00000
      5       0.1615      1.00000
      6       3.9081     -0.00000
      7       5.5936     -0.00000
      8       6.4143     -0.00000
      9       6.9494     -0.00000
     10       7.9901     -0.00000
     11       8.4280      0.00000
     12       8.5691      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2790      1.00000
      2      -7.8850      1.00000
      3      -5.9435      1.00000
      4      -3.0871      1.00000
      5       0.1615      1.00000
      6       3.9081     -0.00000
      7       5.5936     -0.00000
      8       6.4143     -0.00000
      9       6.9494     -0.00000
     10       7.9901     -0.00000
     11       8.4280      0.00000
     12       8.5691      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2790      1.00000
      2      -7.8850      1.00000
      3      -5.9435      1.00000
      4      -3.0871      1.00000
      5       0.1615      1.00000
      6       3.9081     -0.00000
      7       5.5936     -0.00000
      8       6.4143     -0.00000
      9       6.9494     -0.00000
     10       7.9901     -0.00000
     11       8.4280      0.00000
     12       8.5691      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2790      1.00000
      2      -7.8850      1.00000
      3      -5.9435      1.00000
      4      -3.0871      1.00000
      5       0.1615      1.00000
      6       3.9081     -0.00000
      7       5.5936     -0.00000
      8       6.4143     -0.00000
      9       6.9494     -0.00000
     10       7.9901     -0.00000
     11       8.4280      0.00000
     12       8.5691      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2790      1.00000
      2      -7.8850      1.00000
      3      -5.9435      1.00000
      4      -3.0871      1.00000
      5       0.1615      1.00000
      6       3.9081     -0.00000
      7       5.5936     -0.00000
      8       6.4143     -0.00000
      9       6.9494     -0.00000
     10       7.9901     -0.00000
     11       8.4280      0.00000
     12       8.5691      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2790      1.00000
      2      -7.8850      1.00000
      3      -5.9435      1.00000
      4      -3.0871      1.00000
      5       0.1615      1.00000
      6       3.9081     -0.00000
      7       5.5936     -0.00000
      8       6.4143     -0.00000
      9       6.9494     -0.00000
     10       7.9901     -0.00000
     11       8.4280      0.00000
     12       8.5691      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.0695      1.00000
      3      -4.1243      1.00000
      4      -1.2940      1.00000
      5       1.3381      1.00000
      6       2.1488      1.00005
      7       3.1490     -0.01177
      8       4.8687     -0.00000
      9       5.6582     -0.00000
     10       7.0781     -0.00000
     11       7.4783     -0.00000
     12       8.2909      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.0695      1.00000
      3      -4.1243      1.00000
      4      -1.2940      1.00000
      5       1.3381      1.00000
      6       2.1488      1.00005
      7       3.1490     -0.01177
      8       4.8687     -0.00000
      9       5.6582     -0.00000
     10       7.0781     -0.00000
     11       7.4783     -0.00000
     12       8.2909      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.0695      1.00000
      3      -4.1243      1.00000
      4      -1.2940      1.00000
      5       1.3381      1.00000
      6       2.1488      1.00005
      7       3.1490     -0.01177
      8       4.8687     -0.00000
      9       5.6582     -0.00000
     10       7.0781     -0.00000
     11       7.4783     -0.00000
     12       8.2909      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.0695      1.00000
      3      -4.1243      1.00000
      4      -1.2940      1.00000
      5       1.3381      1.00000
      6       2.1488      1.00005
      7       3.1490     -0.01177
      8       4.8687     -0.00000
      9       5.6582     -0.00000
     10       7.0781     -0.00000
     11       7.4783     -0.00000
     12       8.2909      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.0695      1.00000
      3      -4.1243      1.00000
      4      -1.2940      1.00000
      5       1.3381      1.00000
      6       2.1488      1.00005
      7       3.1490     -0.01177
      8       4.8687     -0.00000
      9       5.6582     -0.00000
     10       7.0781     -0.00000
     11       7.4783     -0.00000
     12       8.2909      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4713      1.00000
      2      -6.0695      1.00000
      3      -4.1243      1.00000
      4      -1.2940      1.00000
      5       1.3381      1.00000
      6       2.1488      1.00005
      7       3.1490     -0.01177
      8       4.8687     -0.00000
      9       5.6582     -0.00000
     10       7.0781     -0.00000
     11       7.4783     -0.00000
     12       8.2909      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0517      1.00000
      2      -3.6485      1.00000
      3      -2.0442      1.00000
      4      -1.7838      1.00000
      5      -0.6110      1.00000
      6       1.0905      1.00000
      7       1.7308      1.00000
      8       4.1318     -0.00000
      9       4.3671     -0.00000
     10       6.5482     -0.00000
     11       7.0596     -0.00000
     12       7.8389     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0517      1.00000
      2      -3.6485      1.00000
      3      -2.0442      1.00000
      4      -1.7838      1.00000
      5      -0.6110      1.00000
      6       1.0905      1.00000
      7       1.7308      1.00000
      8       4.1318     -0.00000
      9       4.3671     -0.00000
     10       6.5482     -0.00000
     11       7.0596     -0.00000
     12       7.8389     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0517      1.00000
      2      -3.6485      1.00000
      3      -2.0442      1.00000
      4      -1.7838      1.00000
      5      -0.6110      1.00000
      6       1.0905      1.00000
      7       1.7308      1.00000
      8       4.1318     -0.00000
      9       4.3671     -0.00000
     10       6.5482     -0.00000
     11       7.0596     -0.00000
     12       7.8389     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0517      1.00000
      2      -3.6485      1.00000
      3      -2.0442      1.00000
      4      -1.7838      1.00000
      5      -0.6110      1.00000
      6       1.0905      1.00000
      7       1.7308      1.00000
      8       4.1318     -0.00000
      9       4.3671     -0.00000
     10       6.5482     -0.00000
     11       7.0596     -0.00000
     12       7.8389     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0517      1.00000
      2      -3.6485      1.00000
      3      -2.0442      1.00000
      4      -1.7838      1.00000
      5      -0.6110      1.00000
      6       1.0905      1.00000
      7       1.7308      1.00000
      8       4.1318     -0.00000
      9       4.3671     -0.00000
     10       6.5482     -0.00000
     11       7.0596     -0.00000
     12       7.8389     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0517      1.00000
      2      -3.6485      1.00000
      3      -2.0442      1.00000
      4      -1.7838      1.00000
      5      -0.6110      1.00000
      6       1.0905      1.00000
      7       1.7308      1.00000
      8       4.1318     -0.00000
      9       4.3671     -0.00000
     10       6.5482     -0.00000
     11       7.0596     -0.00000
     12       7.8389     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7730      1.00000
      2      -6.3729      1.00000
      3      -4.4267      1.00000
      4      -1.5762      1.00000
      5       1.5734      1.00000
      6       3.9663     -0.00000
      7       4.2226     -0.00000
      8       5.3019     -0.00000
      9       5.5215     -0.00000
     10       6.0295     -0.00000
     11       7.0808     -0.00000
     12       7.3905     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7730      1.00000
      2      -6.3729      1.00000
      3      -4.4267      1.00000
      4      -1.5762      1.00000
      5       1.5734      1.00000
      6       3.9663     -0.00000
      7       4.2226     -0.00000
      8       5.3019     -0.00000
      9       5.5215     -0.00000
     10       6.0295     -0.00000
     11       7.0808     -0.00000
     12       7.3905     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7730      1.00000
      2      -6.3729      1.00000
      3      -4.4267      1.00000
      4      -1.5762      1.00000
      5       1.5734      1.00000
      6       3.9663     -0.00000
      7       4.2226     -0.00000
      8       5.3019     -0.00000
      9       5.5215     -0.00000
     10       6.0295     -0.00000
     11       7.0808     -0.00000
     12       7.3905     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.2529      1.00000
      3      -2.3232      1.00000
      4       0.0921      1.00000
      5       0.6562      1.00000
      6       1.9064      1.00000
      7       3.1358     -0.01416
      8       3.6406     -0.00000
      9       4.0103     -0.00000
     10       4.8398     -0.00000
     11       6.3592     -0.00000
     12       6.9049     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.2529      1.00000
      3      -2.3232      1.00000
      4       0.0921      1.00000
      5       0.6562      1.00000
      6       1.9064      1.00000
      7       3.1358     -0.01416
      8       3.6406     -0.00000
      9       4.0103     -0.00000
     10       4.8398     -0.00000
     11       6.3592     -0.00000
     12       6.9049     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.2529      1.00000
      3      -2.3232      1.00000
      4       0.0921      1.00000
      5       0.6562      1.00000
      6       1.9064      1.00000
      7       3.1358     -0.01416
      8       3.6406     -0.00000
      9       4.0103     -0.00000
     10       4.8398     -0.00000
     11       6.3592     -0.00000
     12       6.9049     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.2529      1.00000
      3      -2.3232      1.00000
      4       0.0921      1.00000
      5       0.6562      1.00000
      6       1.9064      1.00000
      7       3.1358     -0.01416
      8       3.6406     -0.00000
      9       4.0103     -0.00000
     10       4.8398     -0.00000
     11       6.3592     -0.00000
     12       6.9049     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.2529      1.00000
      3      -2.3232      1.00000
      4       0.0921      1.00000
      5       0.6562      1.00000
      6       1.9064      1.00000
      7       3.1358     -0.01416
      8       3.6406     -0.00000
      9       4.0103     -0.00000
     10       4.8398     -0.00000
     11       6.3592     -0.00000
     12       6.9049     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.2529      1.00000
      3      -2.3232      1.00000
      4       0.0921      1.00000
      5       0.6562      1.00000
      6       1.9064      1.00000
      7       3.1358     -0.01416
      8       3.6406     -0.00000
      9       4.0103     -0.00000
     10       4.8398     -0.00000
     11       6.3592     -0.00000
     12       6.9049     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9495      1.00000
      2      -2.9223      1.00000
      3      -1.5789      1.00000
      4      -1.5655      1.00000
      5       0.0258      1.00000
      6       0.8968      1.00000
      7       2.6663      0.89105
      8       2.9967     -0.03311
      9       3.8652     -0.00000
     10       4.7829     -0.00000
     11       6.1609     -0.00000
     12       6.4461     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9495      1.00000
      2      -2.9223      1.00000
      3      -1.5789      1.00000
      4      -1.5655      1.00000
      5       0.0258      1.00000
      6       0.8968      1.00000
      7       2.6663      0.89104
      8       2.9967     -0.03311
      9       3.8652     -0.00000
     10       4.7829     -0.00000
     11       6.1609     -0.00000
     12       6.4461     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9495      1.00000
      2      -2.9223      1.00000
      3      -1.5789      1.00000
      4      -1.5655      1.00000
      5       0.0258      1.00000
      6       0.8968      1.00000
      7       2.6663      0.89102
      8       2.9967     -0.03311
      9       3.8652     -0.00000
     10       4.7829     -0.00000
     11       6.1609     -0.00000
     12       6.4461     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2361      1.00000
      2      -1.8515      1.00000
      3      -0.2716      1.00000
      4      -0.2454      1.00000
      5      -0.0925      1.00000
      6       0.9877      1.00000
      7       1.2779      1.00000
      8       2.4361      1.01901
      9       3.6909     -0.00000
     10       3.7967     -0.00000
     11       5.9855     -0.00000
     12       6.2092     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2361      1.00000
      2      -1.8515      1.00000
      3      -0.2716      1.00000
      4      -0.2454      1.00000
      5      -0.0925      1.00000
      6       0.9877      1.00000
      7       1.2779      1.00000
      8       2.4361      1.01901
      9       3.6909     -0.00000
     10       3.7967     -0.00000
     11       5.9855     -0.00000
     12       6.2095     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2361      1.00000
      2      -1.8515      1.00000
      3      -0.2716      1.00000
      4      -0.2454      1.00000
      5      -0.0925      1.00000
      6       0.9877      1.00000
      7       1.2779      1.00000
      8       2.4361      1.01901
      9       3.6909     -0.00000
     10       3.7967     -0.00000
     11       5.9855     -0.00000
     12       6.2097     -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
116.415 -62.173  -0.000  -0.191   0.000   0.000  -0.004  -0.000
-62.173  33.205   0.000   0.093  -0.000  -0.000   0.003   0.000
 -0.000   0.000   2.096   0.000  -0.000  -0.325  -0.000   0.000
 -0.191   0.093   0.000   1.633   0.000  -0.000  -0.251  -0.000
  0.000  -0.000  -0.000   0.000   2.096   0.000   0.000  -0.325
  0.000  -0.000  -0.325  -0.000   0.000   0.050   0.000  -0.000
 -0.004   0.003  -0.000  -0.251   0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.325  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    114.3143: real time    115.2083
    FORNL :  cpu time      0.3510: real time      0.3558
    FORCOR:  cpu time      1.8692: real time      1.8805
    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
 -----------------------------------------------------------------------------------------------
   -.194E-05 -.102E-05 0.155E+03   0.437E-13 0.304E-13 -.155E+03   0.201E-05 0.132E-05 -.983E+00
   -.547E-05 -.656E-05 0.525E+02   -.149E-12 -.897E-13 -.527E+02   0.555E-05 0.455E-05 0.223E+00
   -.179E-04 0.443E-05 -.529E+02   0.148E-12 0.906E-13 0.531E+02   0.179E-04 -.385E-05 -.146E+00
   0.131E-06 0.504E-05 -.155E+03   -.416E-13 -.264E-13 0.154E+03   0.183E-05 -.460E-05 0.894E+00
 -----------------------------------------------------------------------------------------------
   -.262E-04 0.224E-05 0.982E-02   0.720E-15 0.484E-14 0.000E+00   0.273E-04 -.258E-05 -.121E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001      0.000000     -0.091768
      1.42873      0.82488      2.35503        -0.000001     -0.000002      0.012147
      2.85746      1.64976      4.64653         0.000000      0.000001      0.031642
      0.00000      0.00000      7.01894         0.000001      0.000001      0.047978
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000000     -0.002769


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97716824 eV

  energy  without entropy=      -10.98083913  energy(sigma->0) =      -10.97839187
 
 d Force = 0.1839007E-02[ 0.370E-03, 0.331E-02]  d Energy = 0.1904752E-02-0.657E-04
 d Force = 0.6147419E+00[ 0.608E+00, 0.621E+00]  d Ewald  = 0.6147419E+00 0.741E-07


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


    POTLOK:  cpu time      1.8808: real time      1.8926


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.166E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9792
 eigenvalue spectrum of G is  1.9792


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


    WAVPRE:  cpu time      0.0054: real time      0.0544
    FEWALD:  cpu time      0.0003: real time      0.0002
    ORTHCH:  cpu time      0.0400: real time      0.0402
    POTLOK:  cpu time      1.8827: real time      1.8949
    EDDIAG:  cpu time    155.0295: real time    156.3558
    CHARGE:  cpu time      0.1554: real time      0.1568
 writing wavefunctions
     LOOP+:  cpu time   2472.9418: real time   2495.3694


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


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2406: real time      1.2461
    TRIAL :  cpu time    155.2004: real time    156.6007
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1566: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    157.2470: real time    158.6609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5705704E-05  (-0.1360362E-03)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0017089 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.33079335
  -Hartree energ DENC   =      -507.82311020
  -exchange      EXHF   =        26.47555611
  -V(xc)+E(xc)   XCENC  =       -66.89739368
  PAW double counting   =     81632.63676594   -81551.87105123
  entropy T*S    EENTRO =         0.00349258
  eigenvalues    EBANDS =       -34.74172195
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97716763 eV

  energy without entropy =      -10.98066021  energy(sigma->0) =      -10.97833182
  exchange ACFDT corr.  =         0.00015625  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6490
    SETDIJ:  cpu time      1.2421: real time      1.2479
    TRIAL :  cpu time    154.9967: real time    156.3964
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1559: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    157.0402: real time    158.4539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7806988E-04  (-0.5918411E-04)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0017066 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.33079335
  -Hartree energ DENC   =      -507.68680002
  -exchange      EXHF   =        26.47458228
  -V(xc)+E(xc)   XCENC  =       -66.89772369
  PAW double counting   =     81637.81548795   -81557.04975974
  entropy T*S    EENTRO =         0.00345421
  eigenvalues    EBANDS =       -34.87675157
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97724570 eV

  energy without entropy =      -10.98069991  energy(sigma->0) =      -10.97839710
  exchange ACFDT corr.  =         0.00012418  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6485
    SETDIJ:  cpu time      1.2408: real time      1.2467
    TRIAL :  cpu time    155.0527: real time    156.4534
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1566: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    157.0958: real time    158.5091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4078686E-04  (-0.4487219E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0017059 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.33079335
  -Hartree energ DENC   =      -507.59787679
  -exchange      EXHF   =        26.47383225
  -V(xc)+E(xc)   XCENC  =       -66.89798495
  PAW double counting   =     81643.58710281   -81562.82136793
  entropy T*S    EENTRO =         0.00346818
  eigenvalues    EBANDS =       -34.96467259
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97728649 eV

  energy without entropy =      -10.98075467  energy(sigma->0) =      -10.97844255
  exchange ACFDT corr.  =         0.00010511  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6508
    SETDIJ:  cpu time      1.2419: real time      1.2475
    TRIAL :  cpu time    155.1051: real time    156.5013
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1565: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.1490: real time    158.5602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2759272E-04  (-0.2107538E-04)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0017060 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.33079335
  -Hartree energ DENC   =      -507.60892824
  -exchange      EXHF   =        26.47371501
  -V(xc)+E(xc)   XCENC  =       -66.89803990
  PAW double counting   =     81648.38494161   -81567.61924097
  entropy T*S    EENTRO =         0.00349747
  eigenvalues    EBANDS =       -34.95345627
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97731408 eV

  energy without entropy =      -10.98081155  energy(sigma->0) =      -10.97847990
  exchange ACFDT corr.  =         0.00010996  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2431: real time      1.2488
    TRIAL :  cpu time    155.2787: real time    156.6935
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1555: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    157.3230: real time    158.7509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1460279E-04  (-0.1075733E-04)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0017053 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.33079335
  -Hartree energ DENC   =      -507.65533814
  -exchange      EXHF   =        26.47391793
  -V(xc)+E(xc)   XCENC  =       -66.89798189
  PAW double counting   =     81653.47602823   -81572.71037516
  entropy T*S    EENTRO =         0.00351104
  eigenvalues    EBANDS =       -34.90730362
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97732868 eV

  energy without entropy =      -10.98083973  energy(sigma->0) =      -10.97849903
  exchange ACFDT corr.  =         0.00012243  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6484
    SETDIJ:  cpu time      1.2439: real time      1.2499
    TRIAL :  cpu time    154.8760: real time    156.2711
    CORREC:  cpu time      0.0019: real time      0.0020
    EDDIAG:  cpu time    154.8352: real time    156.1630
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    311.7567: real time    314.4926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6133792E-05  (-0.5269577E-05)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0017035 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.33079335
  -Hartree energ DENC   =      -507.67708931
  -exchange      EXHF   =        26.47409028
  -V(xc)+E(xc)   XCENC  =       -66.89792994
  PAW double counting   =     81660.06205961   -81579.29642204
  entropy T*S    EENTRO =         0.00350805
  eigenvalues    EBANDS =       -34.88576775
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97733482 eV

  energy without entropy =      -10.98084287  energy(sigma->0) =      -10.97850417
  exchange ACFDT corr.  =         0.00012837  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0563


 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 -70.3756       3 -70.3758       4 -70.4808
 
 
 
 E-fermi :   2.7752     XC(G=0):  -4.7821     alpha+bet : -8.1680

 Fermi energy:         2.7752310696

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3746      1.00000
      2      -9.9920      1.00000
      3      -8.0636      1.00000
      4      -5.2383      1.00000
      5      -1.9354      1.00000
      6       2.0321      1.00000
      7       4.5083     -0.00000
      8       6.5273     -0.00000
      9       6.7005     -0.00000
     10      10.8398      0.00000
     11      10.8556      0.00000
     12      15.5270      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0745      1.00000
      2      -9.6907      1.00000
      3      -7.7605      1.00000
      4      -4.9293      1.00000
      5      -1.6321      1.00000
      6       2.3318      1.00373
      7       4.7647     -0.00000
      8       6.7762     -0.00000
      9       6.9442     -0.00000
     10      10.9700      0.00000
     11      11.0738      0.00000
     12      11.9663      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0745      1.00000
      2      -9.6907      1.00000
      3      -7.7605      1.00000
      4      -4.9293      1.00000
      5      -1.6321      1.00000
      6       2.3318      1.00373
      7       4.7647     -0.00000
      8       6.7762     -0.00000
      9       6.9442     -0.00000
     10      10.9700      0.00000
     11      11.0738      0.00000
     12      11.9663      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0745      1.00000
      2      -9.6907      1.00000
      3      -7.7605      1.00000
      4      -4.9293      1.00000
      5      -1.6321      1.00000
      6       2.3318      1.00373
      7       4.7647     -0.00000
      8       6.7762     -0.00000
      9       6.9442     -0.00000
     10      10.9700      0.00000
     11      11.0738      0.00000
     12      11.9663      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1737      1.00000
      2      -8.7865      1.00000
      3      -6.8511      1.00000
      4      -4.0058      1.00000
      5      -0.7284      1.00000
      6       3.1762     -0.00788
      7       5.4993     -0.00000
      8       7.2091     -0.00000
      9       7.5871     -0.00000
     10       8.0966     -0.00000
     11       8.7876      0.00000
     12      10.4103      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1737      1.00000
      2      -8.7865      1.00000
      3      -6.8511      1.00000
      4      -4.0058      1.00000
      5      -0.7284      1.00000
      6       3.1762     -0.00788
      7       5.4993     -0.00000
      8       7.2091     -0.00000
      9       7.5871     -0.00000
     10       8.0966     -0.00000
     11       8.7876      0.00000
     12      10.4103      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1737      1.00000
      2      -8.7865      1.00000
      3      -6.8511      1.00000
      4      -4.0058      1.00000
      5      -0.7284      1.00000
      6       3.1762     -0.00788
      7       5.4993     -0.00000
      8       7.2091     -0.00000
      9       7.5871     -0.00000
     10       8.0966     -0.00000
     11       8.7876      0.00000
     12      10.4103      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6701      1.00000
      2      -7.2762      1.00000
      3      -5.3341      1.00000
      4      -2.4815      1.00000
      5       0.7282      1.00000
      6       3.2490     -0.00214
      7       4.5389     -0.00000
      8       5.0427     -0.00000
      9       6.4442     -0.00000
     10       6.9421     -0.00000
     11       8.7870      0.00000
     12      10.3605      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6701      1.00000
      2      -7.2762      1.00000
      3      -5.3341      1.00000
      4      -2.4815      1.00000
      5       0.7282      1.00000
      6       3.2490     -0.00214
      7       4.5389     -0.00000
      8       5.0427     -0.00000
      9       6.4442     -0.00000
     10       6.9421     -0.00000
     11       8.7872      0.00000
     12      10.4795      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6701      1.00000
      2      -7.2762      1.00000
      3      -5.3341      1.00000
      4      -2.4815      1.00000
      5       0.7282      1.00000
      6       3.2490     -0.00214
      7       4.5389     -0.00000
      8       5.0427     -0.00000
      9       6.4442     -0.00000
     10       6.9421     -0.00000
     11       8.7865      0.00000
     12      10.3030      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5579      1.00000
      2      -5.1555      1.00000
      3      -3.2204      1.00000
      4      -0.7702      1.00000
      5      -0.2189      1.00000
      6       1.0816      1.00000
      7       2.8549      0.19209
      8       3.0676     -0.02952
      9       5.5581     -0.00000
     10       6.5481     -0.00000
     11       8.2843      0.00000
     12       9.9484      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5579      1.00000
      2      -5.1555      1.00000
      3      -3.2204      1.00000
      4      -0.7702      1.00000
      5      -0.2189      1.00000
      6       1.0816      1.00000
      7       2.8549      0.19210
      8       3.0676     -0.02952
      9       5.5581     -0.00000
     10       6.5481     -0.00000
     11       8.2843      0.00000
     12       9.9723      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5579      1.00000
      2      -5.1555      1.00000
      3      -3.2204      1.00000
      4      -0.7702      1.00000
      5      -0.2189      1.00000
      6       1.0816      1.00000
      7       2.8549      0.19209
      8       3.0676     -0.02952
      9       5.5581     -0.00000
     10       6.5481     -0.00000
     11       8.2842      0.00000
     12       9.5914      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8444      1.00000
      2      -3.8259      1.00000
      3      -2.4782      1.00000
      4      -2.4418      1.00000
      5      -0.8300      1.00000
      6       0.0199      1.00000
      7       2.3880      1.00971
      8       2.6566      0.91852
      9       5.2658     -0.00000
     10       5.6697     -0.00000
     11       8.4686      0.00000
     12       9.6837      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8444      1.00000
      2      -3.8259      1.00000
      3      -2.4782      1.00000
      4      -2.4418      1.00000
      5      -0.8300      1.00000
      6       0.0199      1.00000
      7       2.3880      1.00971
      8       2.6566      0.91852
      9       5.2658     -0.00000
     10       5.6697     -0.00000
     11       8.4686      0.00000
     12       9.5844      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8444      1.00000
      2      -3.8259      1.00000
      3      -2.4782      1.00000
      4      -2.4418      1.00000
      5      -0.8300      1.00000
      6       0.0199      1.00000
      7       2.3880      1.00971
      8       2.6566      0.91852
      9       5.2658     -0.00000
     10       5.6697     -0.00000
     11       8.4686      0.00000
     12       9.4568      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4741      1.00000
      2      -9.0880      1.00000
      3      -7.1543      1.00000
      4      -4.3130      1.00000
      5      -1.0285      1.00000
      6       2.9054      0.05835
      7       5.2663     -0.00000
      8       7.2530     -0.00000
      9       7.4013     -0.00000
     10       9.9081      0.00000
     11       9.9235      0.00000
     12      10.9080      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4741      1.00000
      2      -9.0880      1.00000
      3      -7.1543      1.00000
      4      -4.3130      1.00000
      5      -1.0285      1.00000
      6       2.9054      0.05835
      7       5.2663     -0.00000
      8       7.2530     -0.00000
      9       7.4013     -0.00000
     10       9.9081      0.00000
     11       9.9235      0.00000
     12      10.8908      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4741      1.00000
      2      -9.0880      1.00000
      3      -7.1543      1.00000
      4      -4.3130      1.00000
      5      -1.0285      1.00000
      6       2.9054      0.05835
      7       5.2663     -0.00000
      8       7.2530     -0.00000
      9       7.4013     -0.00000
     10       9.9081      0.00000
     11       9.9235      0.00000
     12      10.8921      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2720      1.00000
      2      -7.8809      1.00000
      3      -5.9409      1.00000
      4      -3.0871      1.00000
      5       0.1628      1.00000
      6       3.9071     -0.00000
      7       5.5980     -0.00000
      8       6.4123     -0.00000
      9       6.9534     -0.00000
     10       7.9915     -0.00000
     11       8.4034      0.00000
     12       8.5496      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2720      1.00000
      2      -7.8809      1.00000
      3      -5.9409      1.00000
      4      -3.0871      1.00000
      5       0.1628      1.00000
      6       3.9071     -0.00000
      7       5.5980     -0.00000
      8       6.4123     -0.00000
      9       6.9534     -0.00000
     10       7.9915     -0.00000
     11       8.4034      0.00000
     12       8.5496      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2720      1.00000
      2      -7.8809      1.00000
      3      -5.9409      1.00000
      4      -3.0871      1.00000
      5       0.1628      1.00000
      6       3.9071     -0.00000
      7       5.5980     -0.00000
      8       6.4123     -0.00000
      9       6.9534     -0.00000
     10       7.9915     -0.00000
     11       8.4034      0.00000
     12       8.5496      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2720      1.00000
      2      -7.8809      1.00000
      3      -5.9409      1.00000
      4      -3.0871      1.00000
      5       0.1628      1.00000
      6       3.9071     -0.00000
      7       5.5980     -0.00000
      8       6.4123     -0.00000
      9       6.9534     -0.00000
     10       7.9915     -0.00000
     11       8.4034      0.00000
     12       8.5496      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2720      1.00000
      2      -7.8809      1.00000
      3      -5.9409      1.00000
      4      -3.0871      1.00000
      5       0.1628      1.00000
      6       3.9071     -0.00000
      7       5.5980     -0.00000
      8       6.4123     -0.00000
      9       6.9534     -0.00000
     10       7.9915     -0.00000
     11       8.4034      0.00000
     12       8.5496      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2720      1.00000
      2      -7.8809      1.00000
      3      -5.9409      1.00000
      4      -3.0871      1.00000
      5       0.1628      1.00000
      6       3.9071     -0.00000
      7       5.5980     -0.00000
      8       6.4123     -0.00000
      9       6.9534     -0.00000
     10       7.9915     -0.00000
     11       8.4034      0.00000
     12       8.5496      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4643      1.00000
      2      -6.0654      1.00000
      3      -4.1217      1.00000
      4      -1.2939      1.00000
      5       1.3435      1.00000
      6       2.1515      1.00005
      7       3.1527     -0.01141
      8       4.8713     -0.00000
      9       5.6575     -0.00000
     10       7.0820     -0.00000
     11       7.4788     -0.00000
     12       8.2520      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4643      1.00000
      2      -6.0654      1.00000
      3      -4.1217      1.00000
      4      -1.2939      1.00000
      5       1.3435      1.00000
      6       2.1515      1.00005
      7       3.1527     -0.01141
      8       4.8713     -0.00000
      9       5.6575     -0.00000
     10       7.0820     -0.00000
     11       7.4788     -0.00000
     12       8.2520      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4643      1.00000
      2      -6.0654      1.00000
      3      -4.1217      1.00000
      4      -1.2939      1.00000
      5       1.3435      1.00000
      6       2.1515      1.00005
      7       3.1527     -0.01141
      8       4.8713     -0.00000
      9       5.6575     -0.00000
     10       7.0820     -0.00000
     11       7.4788     -0.00000
     12       8.2520      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4643      1.00000
      2      -6.0654      1.00000
      3      -4.1217      1.00000
      4      -1.2939      1.00000
      5       1.3435      1.00000
      6       2.1515      1.00005
      7       3.1527     -0.01141
      8       4.8713     -0.00000
      9       5.6575     -0.00000
     10       7.0820     -0.00000
     11       7.4788     -0.00000
     12       8.2520      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4643      1.00000
      2      -6.0654      1.00000
      3      -4.1217      1.00000
      4      -1.2939      1.00000
      5       1.3435      1.00000
      6       2.1515      1.00005
      7       3.1527     -0.01141
      8       4.8713     -0.00000
      9       5.6575     -0.00000
     10       7.0820     -0.00000
     11       7.4788     -0.00000
     12       8.2520      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4643      1.00000
      2      -6.0654      1.00000
      3      -4.1217      1.00000
      4      -1.2939      1.00000
      5       1.3435      1.00000
      6       2.1515      1.00005
      7       3.1527     -0.01141
      8       4.8713     -0.00000
      9       5.6575     -0.00000
     10       7.0820     -0.00000
     11       7.4788     -0.00000
     12       8.2520      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0446      1.00000
      2      -3.6442      1.00000
      3      -2.0371      1.00000
      4      -1.7808      1.00000
      5      -0.6072      1.00000
      6       1.0914      1.00000
      7       1.7324      1.00000
      8       4.1322     -0.00000
      9       4.3683     -0.00000
     10       6.5538     -0.00000
     11       7.0606     -0.00000
     12       7.8395     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0446      1.00000
      2      -3.6442      1.00000
      3      -2.0371      1.00000
      4      -1.7808      1.00000
      5      -0.6072      1.00000
      6       1.0914      1.00000
      7       1.7324      1.00000
      8       4.1322     -0.00000
      9       4.3683     -0.00000
     10       6.5538     -0.00000
     11       7.0606     -0.00000
     12       7.8395     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0446      1.00000
      2      -3.6442      1.00000
      3      -2.0371      1.00000
      4      -1.7808      1.00000
      5      -0.6072      1.00000
      6       1.0914      1.00000
      7       1.7324      1.00000
      8       4.1322     -0.00000
      9       4.3683     -0.00000
     10       6.5538     -0.00000
     11       7.0606     -0.00000
     12       7.8395     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0446      1.00000
      2      -3.6442      1.00000
      3      -2.0371      1.00000
      4      -1.7808      1.00000
      5      -0.6072      1.00000
      6       1.0914      1.00000
      7       1.7324      1.00000
      8       4.1322     -0.00000
      9       4.3683     -0.00000
     10       6.5538     -0.00000
     11       7.0606     -0.00000
     12       7.8395     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0446      1.00000
      2      -3.6442      1.00000
      3      -2.0371      1.00000
      4      -1.7808      1.00000
      5      -0.6072      1.00000
      6       1.0914      1.00000
      7       1.7324      1.00000
      8       4.1322     -0.00000
      9       4.3683     -0.00000
     10       6.5538     -0.00000
     11       7.0606     -0.00000
     12       7.8395     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0446      1.00000
      2      -3.6442      1.00000
      3      -2.0371      1.00000
      4      -1.7808      1.00000
      5      -0.6072      1.00000
      6       1.0914      1.00000
      7       1.7324      1.00000
      8       4.1322     -0.00000
      9       4.3683     -0.00000
     10       6.5538     -0.00000
     11       7.0606     -0.00000
     12       7.8395     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7660      1.00000
      2      -6.3687      1.00000
      3      -4.4241      1.00000
      4      -1.5761      1.00000
      5       1.5750      1.00000
      6       3.9720     -0.00000
      7       4.2291     -0.00000
      8       5.3048     -0.00000
      9       5.5251     -0.00000
     10       6.0302     -0.00000
     11       7.0836     -0.00000
     12       7.3895     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7660      1.00000
      2      -6.3687      1.00000
      3      -4.4241      1.00000
      4      -1.5761      1.00000
      5       1.5750      1.00000
      6       3.9720     -0.00000
      7       4.2291     -0.00000
      8       5.3048     -0.00000
      9       5.5251     -0.00000
     10       6.0302     -0.00000
     11       7.0836     -0.00000
     12       7.3895     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7660      1.00000
      2      -6.3687      1.00000
      3      -4.4241      1.00000
      4      -1.5761      1.00000
      5       1.5750      1.00000
      6       3.9720     -0.00000
      7       4.2291     -0.00000
      8       5.3048     -0.00000
      9       5.5251     -0.00000
     10       6.0302     -0.00000
     11       7.0836     -0.00000
     12       7.3895     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6501      1.00000
      2      -4.2486      1.00000
      3      -2.3204      1.00000
      4       0.0967      1.00000
      5       0.6595      1.00000
      6       1.9101      1.00000
      7       3.1412     -0.01369
      8       3.6442     -0.00000
      9       4.0123     -0.00000
     10       4.8431     -0.00000
     11       6.3601     -0.00000
     12       6.9063     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6501      1.00000
      2      -4.2486      1.00000
      3      -2.3204      1.00000
      4       0.0967      1.00000
      5       0.6595      1.00000
      6       1.9101      1.00000
      7       3.1412     -0.01369
      8       3.6442     -0.00000
      9       4.0123     -0.00000
     10       4.8431     -0.00000
     11       6.3601     -0.00000
     12       6.9063     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6501      1.00000
      2      -4.2486      1.00000
      3      -2.3204      1.00000
      4       0.0967      1.00000
      5       0.6595      1.00000
      6       1.9101      1.00000
      7       3.1412     -0.01369
      8       3.6442     -0.00000
      9       4.0123     -0.00000
     10       4.8431     -0.00000
     11       6.3601     -0.00000
     12       6.9063     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6501      1.00000
      2      -4.2486      1.00000
      3      -2.3204      1.00000
      4       0.0967      1.00000
      5       0.6595      1.00000
      6       1.9101      1.00000
      7       3.1412     -0.01369
      8       3.6442     -0.00000
      9       4.0123     -0.00000
     10       4.8431     -0.00000
     11       6.3601     -0.00000
     12       6.9063     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6501      1.00000
      2      -4.2486      1.00000
      3      -2.3204      1.00000
      4       0.0967      1.00000
      5       0.6595      1.00000
      6       1.9101      1.00000
      7       3.1412     -0.01369
      8       3.6442     -0.00000
      9       4.0123     -0.00000
     10       4.8431     -0.00000
     11       6.3601     -0.00000
     12       6.9063     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6501      1.00000
      2      -4.2486      1.00000
      3      -2.3204      1.00000
      4       0.0967      1.00000
      5       0.6595      1.00000
      6       1.9101      1.00000
      7       3.1412     -0.01369
      8       3.6442     -0.00000
      9       4.0123     -0.00000
     10       4.8431     -0.00000
     11       6.3601     -0.00000
     12       6.9063     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9422      1.00000
      2      -2.9151      1.00000
      3      -1.5751      1.00000
      4      -1.5605      1.00000
      5       0.0287      1.00000
      6       0.8990      1.00000
      7       2.6723      0.88539
      8       2.9978     -0.03310
      9       3.8664     -0.00000
     10       4.7854     -0.00000
     11       6.1618     -0.00000
     12       6.4487     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9422      1.00000
      2      -2.9151      1.00000
      3      -1.5751      1.00000
      4      -1.5605      1.00000
      5       0.0287      1.00000
      6       0.8990      1.00000
      7       2.6723      0.88540
      8       2.9978     -0.03310
      9       3.8664     -0.00000
     10       4.7854     -0.00000
     11       6.1618     -0.00000
     12       6.4487     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9422      1.00000
      2      -2.9151      1.00000
      3      -1.5751      1.00000
      4      -1.5605      1.00000
      5       0.0287      1.00000
      6       0.8990      1.00000
      7       2.6723      0.88539
      8       2.9978     -0.03310
      9       3.8664     -0.00000
     10       4.7854     -0.00000
     11       6.1618     -0.00000
     12       6.4487     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2289      1.00000
      2      -1.8471      1.00000
      3      -0.2642      1.00000
      4      -0.2383      1.00000
      5      -0.0890      1.00000
      6       0.9925      1.00000
      7       1.2810      1.00000
      8       2.4380      1.01905
      9       3.6916     -0.00000
     10       3.7986     -0.00000
     11       5.9856     -0.00000
     12       6.2093     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2289      1.00000
      2      -1.8471      1.00000
      3      -0.2642      1.00000
      4      -0.2383      1.00000
      5      -0.0890      1.00000
      6       0.9925      1.00000
      7       1.2810      1.00000
      8       2.4380      1.01905
      9       3.6916     -0.00000
     10       3.7986     -0.00000
     11       5.9851     -0.00000
     12       6.2056     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2289      1.00000
      2      -1.8471      1.00000
      3      -0.2642      1.00000
      4      -0.2383      1.00000
      5      -0.0890      1.00000
      6       0.9925      1.00000
      7       1.2810      1.00000
      8       2.4380      1.01905
      9       3.6916     -0.00000
     10       3.7986     -0.00000
     11       5.9848     -0.00000
     12       6.2092     -0.00000
 Fermi energy:         2.7752310696

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3746      1.00000
      2      -9.9920      1.00000
      3      -8.0636      1.00000
      4      -5.2383      1.00000
      5      -1.9354      1.00000
      6       2.0321      1.00000
      7       4.5083     -0.00000
      8       6.5273     -0.00000
      9       6.7005     -0.00000
     10      10.8398      0.00000
     11      10.8556      0.00000
     12      15.5595      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0745      1.00000
      2      -9.6907      1.00000
      3      -7.7605      1.00000
      4      -4.9293      1.00000
      5      -1.6321      1.00000
      6       2.3318      1.00373
      7       4.7647     -0.00000
      8       6.7762     -0.00000
      9       6.9442     -0.00000
     10      10.9700      0.00000
     11      11.0738      0.00000
     12      11.9663      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0745      1.00000
      2      -9.6907      1.00000
      3      -7.7605      1.00000
      4      -4.9293      1.00000
      5      -1.6321      1.00000
      6       2.3318      1.00373
      7       4.7647     -0.00000
      8       6.7762     -0.00000
      9       6.9442     -0.00000
     10      10.9700      0.00000
     11      11.0738      0.00000
     12      11.9663      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0745      1.00000
      2      -9.6907      1.00000
      3      -7.7605      1.00000
      4      -4.9293      1.00000
      5      -1.6321      1.00000
      6       2.3318      1.00373
      7       4.7647     -0.00000
      8       6.7762     -0.00000
      9       6.9442     -0.00000
     10      10.9700      0.00000
     11      11.0738      0.00000
     12      11.9663      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1737      1.00000
      2      -8.7865      1.00000
      3      -6.8511      1.00000
      4      -4.0058      1.00000
      5      -0.7284      1.00000
      6       3.1762     -0.00788
      7       5.4993     -0.00000
      8       7.2091     -0.00000
      9       7.5871     -0.00000
     10       8.0966     -0.00000
     11       8.7876      0.00000
     12      10.4103      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1737      1.00000
      2      -8.7865      1.00000
      3      -6.8511      1.00000
      4      -4.0058      1.00000
      5      -0.7284      1.00000
      6       3.1762     -0.00788
      7       5.4993     -0.00000
      8       7.2091     -0.00000
      9       7.5871     -0.00000
     10       8.0966     -0.00000
     11       8.7876      0.00000
     12      10.4103      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1737      1.00000
      2      -8.7865      1.00000
      3      -6.8511      1.00000
      4      -4.0058      1.00000
      5      -0.7284      1.00000
      6       3.1762     -0.00788
      7       5.4993     -0.00000
      8       7.2091     -0.00000
      9       7.5871     -0.00000
     10       8.0966     -0.00000
     11       8.7876      0.00000
     12      10.4103      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6702      1.00000
      2      -7.2762      1.00000
      3      -5.3341      1.00000
      4      -2.4815      1.00000
      5       0.7282      1.00000
      6       3.2490     -0.00214
      7       4.5389     -0.00000
      8       5.0427     -0.00000
      9       6.4442     -0.00000
     10       6.9421     -0.00000
     11       8.7628      0.00000
     12       9.3311      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6702      1.00000
      2      -7.2762      1.00000
      3      -5.3341      1.00000
      4      -2.4815      1.00000
      5       0.7282      1.00000
      6       3.2490     -0.00214
      7       4.5389     -0.00000
      8       5.0427     -0.00000
      9       6.4442     -0.00000
     10       6.9421     -0.00000
     11       8.7586      0.00000
     12       9.4302      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6702      1.00000
      2      -7.2762      1.00000
      3      -5.3341      1.00000
      4      -2.4815      1.00000
      5       0.7282      1.00000
      6       3.2490     -0.00214
      7       4.5389     -0.00000
      8       5.0427     -0.00000
      9       6.4442     -0.00000
     10       6.9421     -0.00000
     11       8.7807      0.00000
     12       9.8088      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5579      1.00000
      2      -5.1555      1.00000
      3      -3.2204      1.00000
      4      -0.7702      1.00000
      5      -0.2189      1.00000
      6       1.0816      1.00000
      7       2.8549      0.19210
      8       3.0676     -0.02952
      9       5.5581     -0.00000
     10       6.5481     -0.00000
     11       8.2836      0.00000
     12       9.3478      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5579      1.00000
      2      -5.1555      1.00000
      3      -3.2204      1.00000
      4      -0.7702      1.00000
      5      -0.2189      1.00000
      6       1.0816      1.00000
      7       2.8549      0.19210
      8       3.0676     -0.02952
      9       5.5581     -0.00000
     10       6.5481     -0.00000
     11       8.2842      0.00000
     12       9.6008      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5579      1.00000
      2      -5.1555      1.00000
      3      -3.2204      1.00000
      4      -0.7702      1.00000
      5      -0.2189      1.00000
      6       1.0816      1.00000
      7       2.8549      0.19210
      8       3.0676     -0.02952
      9       5.5581     -0.00000
     10       6.5481     -0.00000
     11       8.2839      0.00000
     12       9.4975      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8444      1.00000
      2      -3.8259      1.00000
      3      -2.4782      1.00000
      4      -2.4418      1.00000
      5      -0.8300      1.00000
      6       0.0199      1.00000
      7       2.3880      1.00971
      8       2.6566      0.91853
      9       5.2658     -0.00000
     10       5.6697     -0.00000
     11       8.4686      0.00000
     12       9.0177      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8444      1.00000
      2      -3.8259      1.00000
      3      -2.4782      1.00000
      4      -2.4418      1.00000
      5      -0.8300      1.00000
      6       0.0198      1.00000
      7       2.3880      1.00971
      8       2.6566      0.91853
      9       5.2658     -0.00000
     10       5.6697     -0.00000
     11       8.4686      0.00000
     12       9.5437      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8444      1.00000
      2      -3.8259      1.00000
      3      -2.4782      1.00000
      4      -2.4418      1.00000
      5      -0.8300      1.00000
      6       0.0198      1.00000
      7       2.3880      1.00971
      8       2.6566      0.91852
      9       5.2658     -0.00000
     10       5.6697     -0.00000
     11       8.4686      0.00000
     12       9.4275      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4741      1.00000
      2      -9.0880      1.00000
      3      -7.1543      1.00000
      4      -4.3130      1.00000
      5      -1.0285      1.00000
      6       2.9054      0.05835
      7       5.2663     -0.00000
      8       7.2530     -0.00000
      9       7.4013     -0.00000
     10       9.9081      0.00000
     11       9.9235      0.00000
     12      10.8841      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4741      1.00000
      2      -9.0880      1.00000
      3      -7.1543      1.00000
      4      -4.3130      1.00000
      5      -1.0285      1.00000
      6       2.9054      0.05835
      7       5.2663     -0.00000
      8       7.2530     -0.00000
      9       7.4013     -0.00000
     10       9.9082      0.00000
     11       9.9234      0.00000
     12      10.8736      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4741      1.00000
      2      -9.0880      1.00000
      3      -7.1543      1.00000
      4      -4.3130      1.00000
      5      -1.0285      1.00000
      6       2.9054      0.05835
      7       5.2663     -0.00000
      8       7.2530     -0.00000
      9       7.4013     -0.00000
     10       9.9081      0.00000
     11       9.9234      0.00000
     12      10.8783      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2720      1.00000
      2      -7.8809      1.00000
      3      -5.9409      1.00000
      4      -3.0871      1.00000
      5       0.1628      1.00000
      6       3.9071     -0.00000
      7       5.5980     -0.00000
      8       6.4123     -0.00000
      9       6.9534     -0.00000
     10       7.9915     -0.00000
     11       8.4152      0.00000
     12       8.5633      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2720      1.00000
      2      -7.8809      1.00000
      3      -5.9409      1.00000
      4      -3.0871      1.00000
      5       0.1628      1.00000
      6       3.9071     -0.00000
      7       5.5980     -0.00000
      8       6.4123     -0.00000
      9       6.9534     -0.00000
     10       7.9915     -0.00000
     11       8.4152      0.00000
     12       8.5633      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2720      1.00000
      2      -7.8809      1.00000
      3      -5.9409      1.00000
      4      -3.0871      1.00000
      5       0.1628      1.00000
      6       3.9071     -0.00000
      7       5.5980     -0.00000
      8       6.4123     -0.00000
      9       6.9534     -0.00000
     10       7.9915     -0.00000
     11       8.4152      0.00000
     12       8.5633      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2720      1.00000
      2      -7.8809      1.00000
      3      -5.9409      1.00000
      4      -3.0871      1.00000
      5       0.1628      1.00000
      6       3.9071     -0.00000
      7       5.5980     -0.00000
      8       6.4123     -0.00000
      9       6.9534     -0.00000
     10       7.9915     -0.00000
     11       8.4152      0.00000
     12       8.5633      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2720      1.00000
      2      -7.8809      1.00000
      3      -5.9409      1.00000
      4      -3.0871      1.00000
      5       0.1628      1.00000
      6       3.9071     -0.00000
      7       5.5980     -0.00000
      8       6.4123     -0.00000
      9       6.9534     -0.00000
     10       7.9915     -0.00000
     11       8.4152      0.00000
     12       8.5633      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2720      1.00000
      2      -7.8809      1.00000
      3      -5.9409      1.00000
      4      -3.0871      1.00000
      5       0.1628      1.00000
      6       3.9071     -0.00000
      7       5.5980     -0.00000
      8       6.4123     -0.00000
      9       6.9534     -0.00000
     10       7.9915     -0.00000
     11       8.4152      0.00000
     12       8.5633      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4643      1.00000
      2      -6.0654      1.00000
      3      -4.1217      1.00000
      4      -1.2939      1.00000
      5       1.3435      1.00000
      6       2.1515      1.00005
      7       3.1527     -0.01141
      8       4.8713     -0.00000
      9       5.6575     -0.00000
     10       7.0820     -0.00000
     11       7.4788     -0.00000
     12       8.2519      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4643      1.00000
      2      -6.0654      1.00000
      3      -4.1217      1.00000
      4      -1.2939      1.00000
      5       1.3435      1.00000
      6       2.1515      1.00005
      7       3.1527     -0.01141
      8       4.8713     -0.00000
      9       5.6575     -0.00000
     10       7.0820     -0.00000
     11       7.4788     -0.00000
     12       8.2519      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4643      1.00000
      2      -6.0654      1.00000
      3      -4.1217      1.00000
      4      -1.2939      1.00000
      5       1.3435      1.00000
      6       2.1515      1.00005
      7       3.1527     -0.01141
      8       4.8713     -0.00000
      9       5.6575     -0.00000
     10       7.0820     -0.00000
     11       7.4788     -0.00000
     12       8.2519      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4643      1.00000
      2      -6.0654      1.00000
      3      -4.1217      1.00000
      4      -1.2939      1.00000
      5       1.3435      1.00000
      6       2.1515      1.00005
      7       3.1527     -0.01141
      8       4.8713     -0.00000
      9       5.6575     -0.00000
     10       7.0820     -0.00000
     11       7.4788     -0.00000
     12       8.2519      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4643      1.00000
      2      -6.0654      1.00000
      3      -4.1217      1.00000
      4      -1.2939      1.00000
      5       1.3435      1.00000
      6       2.1515      1.00005
      7       3.1527     -0.01141
      8       4.8713     -0.00000
      9       5.6575     -0.00000
     10       7.0820     -0.00000
     11       7.4788     -0.00000
     12       8.2519      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4643      1.00000
      2      -6.0654      1.00000
      3      -4.1217      1.00000
      4      -1.2939      1.00000
      5       1.3435      1.00000
      6       2.1515      1.00005
      7       3.1527     -0.01141
      8       4.8713     -0.00000
      9       5.6575     -0.00000
     10       7.0820     -0.00000
     11       7.4788     -0.00000
     12       8.2520      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0446      1.00000
      2      -3.6442      1.00000
      3      -2.0371      1.00000
      4      -1.7808      1.00000
      5      -0.6072      1.00000
      6       1.0914      1.00000
      7       1.7324      1.00000
      8       4.1322     -0.00000
      9       4.3683     -0.00000
     10       6.5538     -0.00000
     11       7.0606     -0.00000
     12       7.8395     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0446      1.00000
      2      -3.6442      1.00000
      3      -2.0371      1.00000
      4      -1.7808      1.00000
      5      -0.6072      1.00000
      6       1.0914      1.00000
      7       1.7324      1.00000
      8       4.1322     -0.00000
      9       4.3683     -0.00000
     10       6.5538     -0.00000
     11       7.0606     -0.00000
     12       7.8395     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0446      1.00000
      2      -3.6442      1.00000
      3      -2.0371      1.00000
      4      -1.7808      1.00000
      5      -0.6072      1.00000
      6       1.0914      1.00000
      7       1.7324      1.00000
      8       4.1322     -0.00000
      9       4.3683     -0.00000
     10       6.5538     -0.00000
     11       7.0606     -0.00000
     12       7.8395     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0446      1.00000
      2      -3.6442      1.00000
      3      -2.0371      1.00000
      4      -1.7808      1.00000
      5      -0.6072      1.00000
      6       1.0914      1.00000
      7       1.7324      1.00000
      8       4.1322     -0.00000
      9       4.3683     -0.00000
     10       6.5538     -0.00000
     11       7.0606     -0.00000
     12       7.8395     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0446      1.00000
      2      -3.6442      1.00000
      3      -2.0371      1.00000
      4      -1.7808      1.00000
      5      -0.6072      1.00000
      6       1.0914      1.00000
      7       1.7324      1.00000
      8       4.1322     -0.00000
      9       4.3683     -0.00000
     10       6.5538     -0.00000
     11       7.0606     -0.00000
     12       7.8395     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0446      1.00000
      2      -3.6442      1.00000
      3      -2.0371      1.00000
      4      -1.7808      1.00000
      5      -0.6072      1.00000
      6       1.0914      1.00000
      7       1.7324      1.00000
      8       4.1322     -0.00000
      9       4.3683     -0.00000
     10       6.5538     -0.00000
     11       7.0606     -0.00000
     12       7.8395     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7660      1.00000
      2      -6.3687      1.00000
      3      -4.4241      1.00000
      4      -1.5761      1.00000
      5       1.5750      1.00000
      6       3.9720     -0.00000
      7       4.2291     -0.00000
      8       5.3048     -0.00000
      9       5.5251     -0.00000
     10       6.0302     -0.00000
     11       7.0836     -0.00000
     12       7.3895     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7660      1.00000
      2      -6.3687      1.00000
      3      -4.4241      1.00000
      4      -1.5761      1.00000
      5       1.5750      1.00000
      6       3.9720     -0.00000
      7       4.2291     -0.00000
      8       5.3048     -0.00000
      9       5.5251     -0.00000
     10       6.0302     -0.00000
     11       7.0836     -0.00000
     12       7.3895     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7660      1.00000
      2      -6.3687      1.00000
      3      -4.4241      1.00000
      4      -1.5761      1.00000
      5       1.5750      1.00000
      6       3.9720     -0.00000
      7       4.2291     -0.00000
      8       5.3048     -0.00000
      9       5.5251     -0.00000
     10       6.0302     -0.00000
     11       7.0836     -0.00000
     12       7.3895     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6501      1.00000
      2      -4.2486      1.00000
      3      -2.3204      1.00000
      4       0.0967      1.00000
      5       0.6595      1.00000
      6       1.9101      1.00000
      7       3.1412     -0.01369
      8       3.6442     -0.00000
      9       4.0123     -0.00000
     10       4.8431     -0.00000
     11       6.3601     -0.00000
     12       6.9063     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6501      1.00000
      2      -4.2486      1.00000
      3      -2.3204      1.00000
      4       0.0967      1.00000
      5       0.6595      1.00000
      6       1.9101      1.00000
      7       3.1412     -0.01369
      8       3.6442     -0.00000
      9       4.0123     -0.00000
     10       4.8431     -0.00000
     11       6.3601     -0.00000
     12       6.9063     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6501      1.00000
      2      -4.2486      1.00000
      3      -2.3204      1.00000
      4       0.0967      1.00000
      5       0.6595      1.00000
      6       1.9101      1.00000
      7       3.1412     -0.01369
      8       3.6442     -0.00000
      9       4.0123     -0.00000
     10       4.8431     -0.00000
     11       6.3601     -0.00000
     12       6.9063     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6501      1.00000
      2      -4.2486      1.00000
      3      -2.3204      1.00000
      4       0.0967      1.00000
      5       0.6595      1.00000
      6       1.9101      1.00000
      7       3.1412     -0.01369
      8       3.6442     -0.00000
      9       4.0123     -0.00000
     10       4.8431     -0.00000
     11       6.3601     -0.00000
     12       6.9063     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6501      1.00000
      2      -4.2486      1.00000
      3      -2.3204      1.00000
      4       0.0967      1.00000
      5       0.6595      1.00000
      6       1.9101      1.00000
      7       3.1412     -0.01369
      8       3.6442     -0.00000
      9       4.0123     -0.00000
     10       4.8431     -0.00000
     11       6.3601     -0.00000
     12       6.9063     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6501      1.00000
      2      -4.2486      1.00000
      3      -2.3204      1.00000
      4       0.0967      1.00000
      5       0.6595      1.00000
      6       1.9101      1.00000
      7       3.1412     -0.01369
      8       3.6442     -0.00000
      9       4.0123     -0.00000
     10       4.8431     -0.00000
     11       6.3601     -0.00000
     12       6.9063     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9422      1.00000
      2      -2.9151      1.00000
      3      -1.5751      1.00000
      4      -1.5605      1.00000
      5       0.0287      1.00000
      6       0.8990      1.00000
      7       2.6723      0.88540
      8       2.9978     -0.03310
      9       3.8664     -0.00000
     10       4.7854     -0.00000
     11       6.1618     -0.00000
     12       6.4487     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9422      1.00000
      2      -2.9151      1.00000
      3      -1.5751      1.00000
      4      -1.5605      1.00000
      5       0.0287      1.00000
      6       0.8990      1.00000
      7       2.6723      0.88540
      8       2.9978     -0.03310
      9       3.8664     -0.00000
     10       4.7854     -0.00000
     11       6.1618     -0.00000
     12       6.4487     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9422      1.00000
      2      -2.9151      1.00000
      3      -1.5751      1.00000
      4      -1.5605      1.00000
      5       0.0287      1.00000
      6       0.8990      1.00000
      7       2.6723      0.88540
      8       2.9978     -0.03310
      9       3.8664     -0.00000
     10       4.7854     -0.00000
     11       6.1617     -0.00000
     12       6.4487     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2289      1.00000
      2      -1.8471      1.00000
      3      -0.2642      1.00000
      4      -0.2383      1.00000
      5      -0.0890      1.00000
      6       0.9925      1.00000
      7       1.2810      1.00000
      8       2.4380      1.01905
      9       3.6916     -0.00000
     10       3.7986     -0.00000
     11       5.9852     -0.00000
     12       6.2097     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2289      1.00000
      2      -1.8471      1.00000
      3      -0.2642      1.00000
      4      -0.2383      1.00000
      5      -0.0890      1.00000
      6       0.9925      1.00000
      7       1.2810      1.00000
      8       2.4380      1.01905
      9       3.6916     -0.00000
     10       3.7986     -0.00000
     11       5.9852     -0.00000
     12       6.2100     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2289      1.00000
      2      -1.8471      1.00000
      3      -0.2642      1.00000
      4      -0.2383      1.00000
      5      -0.0890      1.00000
      6       0.9925      1.00000
      7       1.2810      1.00000
      8       2.4380      1.01905
      9       3.6916     -0.00000
     10       3.7986     -0.00000
     11       5.9851     -0.00000
     12       6.2101     -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  15.782  -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  13.804   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  15.782  -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
116.431 -62.182   0.000  -0.192   0.000  -0.000  -0.004  -0.000
-62.182  33.210  -0.000   0.094  -0.000   0.000   0.003   0.000
  0.000  -0.000   2.096   0.000  -0.000  -0.325  -0.000   0.000
 -0.192   0.094   0.000   1.632   0.000  -0.000  -0.251  -0.000
  0.000  -0.000  -0.000   0.000   2.096   0.000  -0.000  -0.325
 -0.000   0.000  -0.325  -0.000   0.000   0.050   0.000  -0.000
 -0.004   0.003  -0.000  -0.251  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.325  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    113.9787: real time    114.8627
    FORNL :  cpu time      0.3482: real time      0.3530
    FORCOR:  cpu time      1.8697: real time      1.8811
    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
 -----------------------------------------------------------------------------------------------
   0.679E-06 0.166E-05 0.155E+03   0.430E-13 0.312E-13 -.155E+03   -.748E-06 -.169E-05 -.981E+00
   0.297E-05 0.454E-05 0.524E+02   -.144E-12 -.899E-13 -.527E+02   -.287E-05 -.483E-05 0.230E+00
   -.425E-05 0.896E-07 -.529E+02   0.147E-12 0.893E-13 0.531E+02   0.592E-05 -.739E-06 -.154E+00
   -.159E-04 -.998E-05 -.155E+03   -.454E-13 -.257E-13 0.154E+03   0.162E-04 0.106E-04 0.894E+00
 -----------------------------------------------------------------------------------------------
   -.201E-04 -.533E-05 0.122E-01   0.721E-15 0.484E-14 0.000E+00   0.185E-04 0.334E-05 -.105E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.086342
      1.42873      0.82488      2.35571        -0.000001     -0.000000      0.016894
      2.85746      1.64976      4.64801         0.000002     -0.000000      0.029015
      0.00000      0.00000      7.02138        -0.000001      0.000000      0.040433
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.000881


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97733482 eV

  energy  without entropy=      -10.98084287  energy(sigma->0) =      -10.97850417
 
 d Force = 0.1624807E-03[ 0.153E-03, 0.172E-03]  d Energy = 0.1665768E-03-0.410E-05
 d Force = 0.4182953E+00[ 0.418E+00, 0.418E+00]  d Ewald  = 0.4182953E+00-0.772E-09


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


    POTLOK:  cpu time      1.8808: real time      1.8944


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.133E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3146
 eigenvalue spectrum of G is  2.0940  4.5351


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


    WAVPRE:  cpu time      0.0054: real time      0.0570
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0403: real time      0.0405
    POTLOK:  cpu time      1.8803: real time      1.8927
    EDDIAG:  cpu time    154.8405: real time    156.1766
    CHARGE:  cpu time      0.1555: real time      0.1570
 writing wavefunctions
     LOOP+:  cpu time   1373.1249: real time   1385.5863


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


    POTLOK:  cpu time      0.6434: real time      0.6510
    SETDIJ:  cpu time      1.2335: real time      1.2394
    TRIAL :  cpu time    155.0315: real time    156.4463
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.0714: real time    158.5021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2252047E-02  (-0.1955332E-02)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0018160 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.67052498
  -Hartree energ DENC   =      -506.57182708
  -exchange      EXHF   =        26.46614082
  -V(xc)+E(xc)   XCENC  =       -66.90044254
  PAW double counting   =     81593.99657037   -81513.23024533
  entropy T*S    EENTRO =         0.00261784
  eigenvalues    EBANDS =       -34.31803840
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97507664 eV

  energy without entropy =      -10.97769447  energy(sigma->0) =      -10.97594925
  exchange ACFDT corr.  =        -0.00023466  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2332: real time      1.2390
    TRIAL :  cpu time    154.9880: real time    156.4057
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.0232: real time    158.4541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216971E-02  (-0.1052520E-02)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0018064 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.67052498
  -Hartree energ DENC   =      -506.15206001
  -exchange      EXHF   =        26.46264984
  -V(xc)+E(xc)   XCENC  =       -66.90161650
  PAW double counting   =     81597.94436085   -81517.17793087
  entropy T*S    EENTRO =         0.00251450
  eigenvalues    EBANDS =       -34.73427287
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97629361 eV

  energy without entropy =      -10.97880811  energy(sigma->0) =      -10.97713177
  exchange ACFDT corr.  =        -0.00031809  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2226: real time      1.2287
    TRIAL :  cpu time    154.9586: real time    156.3396
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1564: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    156.9836: real time    158.3777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7637886E-03  (-0.6983995E-03)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0018078 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.67052498
  -Hartree energ DENC   =      -505.86174050
  -exchange      EXHF   =        26.45978652
  -V(xc)+E(xc)   XCENC  =       -66.90259153
  PAW double counting   =     81600.08702742   -81519.32051327
  entropy T*S    EENTRO =         0.00255959
  eigenvalues    EBANDS =       -35.02149866
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97705740 eV

  energy without entropy =      -10.97961698  energy(sigma->0) =      -10.97791059
  exchange ACFDT corr.  =        -0.00038317  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6487
    SETDIJ:  cpu time      1.2365: real time      1.2422
    TRIAL :  cpu time    155.2213: real time    156.5940
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.2594: real time    158.6452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4391979E-03  (-0.3221714E-03)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0018162 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.67052498
  -Hartree energ DENC   =      -505.87418785
  -exchange      EXHF   =        26.45918350
  -V(xc)+E(xc)   XCENC  =       -66.90283314
  PAW double counting   =     81597.90011517   -81517.13367004
  entropy T*S    EENTRO =         0.00264912
  eigenvalues    EBANDS =       -35.00862194
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97749659 eV

  energy without entropy =      -10.98014571  energy(sigma->0) =      -10.97837963
  exchange ACFDT corr.  =        -0.00036859  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6488
    SETDIJ:  cpu time      1.2415: real time      1.2472
    TRIAL :  cpu time    154.7621: real time    156.1337
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1558: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    156.8048: real time    158.1894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2374783E-03  (-0.1892796E-03)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0018232 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.67052498
  -Hartree energ DENC   =      -506.00662616
  -exchange      EXHF   =        26.45987775
  -V(xc)+E(xc)   XCENC  =       -66.90263356
  PAW double counting   =     81597.57066270   -81516.80430544
  entropy T*S    EENTRO =         0.00269689
  eigenvalues    EBANDS =       -34.87731660
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97773407 eV

  energy without entropy =      -10.98043096  energy(sigma->0) =      -10.97863304
  exchange ACFDT corr.  =        -0.00032910  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6494
    SETDIJ:  cpu time      1.2425: real time      1.2482
    TRIAL :  cpu time    154.9921: real time    156.3654
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1565: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    157.0371: real time    158.4237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1198495E-03  (-0.8637044E-04)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0018250 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.67052498
  -Hartree energ DENC   =      -506.08088921
  -exchange      EXHF   =        26.46058345
  -V(xc)+E(xc)   XCENC  =       -66.90240782
  PAW double counting   =     81604.91503099   -81524.14880012
  entropy T*S    EENTRO =         0.00269895
  eigenvalues    EBANDS =       -34.80402623
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97785392 eV

  energy without entropy =      -10.98055287  energy(sigma->0) =      -10.97875357
  exchange ACFDT corr.  =        -0.00030683  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6490
    SETDIJ:  cpu time      1.2422: real time      1.2478
    TRIAL :  cpu time    155.5324: real time    156.9234
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.5767: real time    158.9807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6478303E-04  (-0.5081820E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0018220 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.67052498
  -Hartree energ DENC   =      -506.07185337
  -exchange      EXHF   =        26.46085035
  -V(xc)+E(xc)   XCENC  =       -66.90231529
  PAW double counting   =     81618.58885611   -81537.82263830
  entropy T*S    EENTRO =         0.00269034
  eigenvalues    EBANDS =       -34.81347528
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97791870 eV

  energy without entropy =      -10.98060905  energy(sigma->0) =      -10.97881549
  exchange ACFDT corr.  =        -0.00030534  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6493
    SETDIJ:  cpu time      1.2409: real time      1.2466
    TRIAL :  cpu time    155.3201: real time    156.7002
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.3632: real time    158.7564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3261650E-04  (-0.2729118E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0018159 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.67052498
  -Hartree energ DENC   =      -506.04119742
  -exchange      EXHF   =        26.46083951
  -V(xc)+E(xc)   XCENC  =       -66.90231196
  PAW double counting   =     81634.15162282   -81553.38540119
  entropy T*S    EENTRO =         0.00269401
  eigenvalues    EBANDS =       -34.84415156
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97795132 eV

  energy without entropy =      -10.98064533  energy(sigma->0) =      -10.97884933
  exchange ACFDT corr.  =        -0.00030947  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6488
    SETDIJ:  cpu time      1.2424: real time      1.2482
    TRIAL :  cpu time    155.0943: real time    156.4682
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.1382: real time    158.5253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2256925E-04  (-0.2090730E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0018087 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.67052498
  -Hartree energ DENC   =      -506.03491834
  -exchange      EXHF   =        26.46077988
  -V(xc)+E(xc)   XCENC  =       -66.90232577
  PAW double counting   =     81648.78812871   -81568.02191221
  entropy T*S    EENTRO =         0.00270709
  eigenvalues    EBANDS =       -34.85037831
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97797389 eV

  energy without entropy =      -10.98068098  energy(sigma->0) =      -10.97887625
  exchange ACFDT corr.  =        -0.00030874  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2418: real time      1.2478
    TRIAL :  cpu time    155.1495: real time    156.5324
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1559: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.1924: real time    158.5889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1511080E-04  (-0.1056476E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0018020 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.67052498
  -Hartree energ DENC   =      -506.04775470
  -exchange      EXHF   =        26.46073328
  -V(xc)+E(xc)   XCENC  =       -66.90233781
  PAW double counting   =     81661.80615998   -81581.03991213
  entropy T*S    EENTRO =         0.00271675
  eigenvalues    EBANDS =       -34.83754284
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97798900 eV

  energy without entropy =      -10.98070575  energy(sigma->0) =      -10.97889458
  exchange ACFDT corr.  =        -0.00030406  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2416: real time      1.2474
    TRIAL :  cpu time    154.8699: real time    156.2537
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.5131: real time    155.8249
    CHARGE:  cpu time      0.1555: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    311.4259: real time    314.1346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8054456E-05  (-0.5426369E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0017969 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.67052498
  -Hartree energ DENC   =      -506.05527038
  -exchange      EXHF   =        26.46061085
  -V(xc)+E(xc)   XCENC  =       -66.90235491
  PAW double counting   =     81673.38710736   -81592.62086202
  entropy T*S    EENTRO =         0.00271804
  eigenvalues    EBANDS =       -34.82996862
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97799706 eV

  energy without entropy =      -10.98071510  energy(sigma->0) =      -10.97890307
  exchange ACFDT corr.  =        -0.00030090  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.2077


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4781       2 -70.3764       3 -70.3791       4 -70.4811
 
 
 
 E-fermi :   2.7740     XC(G=0):  -4.7855     alpha+bet : -8.1680

 Fermi energy:         2.7739812272

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3653      1.00000
      2      -9.9805      1.00000
      3      -8.0631      1.00000
      4      -5.2461      1.00000
      5      -1.9381      1.00000
      6       2.0185      1.00000
      7       4.5004     -0.00000
      8       6.5260     -0.00000
      9       6.6886     -0.00000
     10      10.8340      0.00000
     11      10.8497      0.00000
     12      15.5340      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0652      1.00000
      2      -9.6792      1.00000
      3      -7.7600      1.00000
      4      -4.9370      1.00000
      5      -1.6347      1.00000
      6       2.3185      1.00299
      7       4.7569     -0.00000
      8       6.7750     -0.00000
      9       6.9325     -0.00000
     10      10.9662      0.00000
     11      11.0683      0.00000
     12      11.9725      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0652      1.00000
      2      -9.6792      1.00000
      3      -7.7600      1.00000
      4      -4.9370      1.00000
      5      -1.6347      1.00000
      6       2.3185      1.00299
      7       4.7569     -0.00000
      8       6.7750     -0.00000
      9       6.9325     -0.00000
     10      10.9662      0.00000
     11      11.0683      0.00000
     12      11.9725      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0652      1.00000
      2      -9.6792      1.00000
      3      -7.7600      1.00000
      4      -4.9370      1.00000
      5      -1.6347      1.00000
      6       2.3185      1.00299
      7       4.7569     -0.00000
      8       6.7750     -0.00000
      9       6.9325     -0.00000
     10      10.9662      0.00000
     11      11.0683      0.00000
     12      11.9725      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1643      1.00000
      2      -8.7748      1.00000
      3      -6.8504      1.00000
      4      -4.0134      1.00000
      5      -0.7307      1.00000
      6       3.1640     -0.00928
      7       5.4922     -0.00000
      8       7.2115     -0.00000
      9       7.5821     -0.00000
     10       8.0942     -0.00000
     11       8.7985      0.00000
     12      10.4110      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1643      1.00000
      2      -8.7748      1.00000
      3      -6.8504      1.00000
      4      -4.0134      1.00000
      5      -0.7307      1.00000
      6       3.1640     -0.00928
      7       5.4922     -0.00000
      8       7.2115     -0.00000
      9       7.5821     -0.00000
     10       8.0942     -0.00000
     11       8.7985      0.00000
     12      10.4110      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1643      1.00000
      2      -8.7748      1.00000
      3      -6.8504      1.00000
      4      -4.0134      1.00000
      5      -0.7307      1.00000
      6       3.1640     -0.00928
      7       5.4922     -0.00000
      8       7.2115     -0.00000
      9       7.5821     -0.00000
     10       8.0942     -0.00000
     11       8.7985      0.00000
     12      10.4110      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6606      1.00000
      2      -7.2644      1.00000
      3      -5.3332      1.00000
      4      -2.4888      1.00000
      5       0.7266      1.00000
      6       3.2561     -0.00174
      7       4.5415     -0.00000
      8       5.0418     -0.00000
      9       6.4433     -0.00000
     10       6.9368     -0.00000
     11       8.7665      0.00000
     12      10.0081      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6606      1.00000
      2      -7.2644      1.00000
      3      -5.3332      1.00000
      4      -2.4888      1.00000
      5       0.7266      1.00000
      6       3.2561     -0.00174
      7       4.5415     -0.00000
      8       5.0418     -0.00000
      9       6.4433     -0.00000
     10       6.9368     -0.00000
     11       8.7670      0.00000
     12      10.2247      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6606      1.00000
      2      -7.2644      1.00000
      3      -5.3332      1.00000
      4      -2.4888      1.00000
      5       0.7266      1.00000
      6       3.2561     -0.00174
      7       4.5415     -0.00000
      8       5.0418     -0.00000
      9       6.4433     -0.00000
     10       6.9368     -0.00000
     11       8.7546      0.00000
     12       9.9561      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5482      1.00000
      2      -5.1434      1.00000
      3      -3.2190      1.00000
      4      -0.7669      1.00000
      5      -0.2170      1.00000
      6       1.0906      1.00000
      7       2.8566      0.18215
      8       3.0654     -0.02952
      9       5.5515     -0.00000
     10       6.5371     -0.00000
     11       8.2788      0.00000
     12       9.9183      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5482      1.00000
      2      -5.1434      1.00000
      3      -3.2190      1.00000
      4      -0.7669      1.00000
      5      -0.2170      1.00000
      6       1.0906      1.00000
      7       2.8566      0.18215
      8       3.0654     -0.02952
      9       5.5515     -0.00000
     10       6.5371     -0.00000
     11       8.2788      0.00000
     12       9.9767      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5482      1.00000
      2      -5.1434      1.00000
      3      -3.2190      1.00000
      4      -0.7670      1.00000
      5      -0.2170      1.00000
      6       1.0906      1.00000
      7       2.8566      0.18214
      8       3.0654     -0.02952
      9       5.5515     -0.00000
     10       6.5371     -0.00000
     11       8.2785      0.00000
     12       9.3567      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8339      1.00000
      2      -3.8168      1.00000
      3      -2.4652      1.00000
      4      -2.4300      1.00000
      5      -0.8278      1.00000
      6       0.0199      1.00000
      7       2.3827      1.00917
      8       2.6475      0.93306
      9       5.2655     -0.00000
     10       5.6660     -0.00000
     11       8.4574      0.00000
     12       9.6719      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8339      1.00000
      2      -3.8168      1.00000
      3      -2.4652      1.00000
      4      -2.4300      1.00000
      5      -0.8278      1.00000
      6       0.0199      1.00000
      7       2.3827      1.00917
      8       2.6475      0.93306
      9       5.2655     -0.00000
     10       5.6660     -0.00000
     11       8.4574      0.00000
     12       9.5439      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8339      1.00000
      2      -3.8168      1.00000
      3      -2.4652      1.00000
      4      -2.4300      1.00000
      5      -0.8278      1.00000
      6       0.0199      1.00000
      7       2.3827      1.00917
      8       2.6475      0.93306
      9       5.2655     -0.00000
     10       5.6660     -0.00000
     11       8.4574      0.00000
     12       9.3997      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4647      1.00000
      2      -9.0764      1.00000
      3      -7.1537      1.00000
      4      -4.3207      1.00000
      5      -1.0309      1.00000
      6       2.8928      0.08125
      7       5.2588     -0.00000
      8       7.2520     -0.00000
      9       7.3907     -0.00000
     10       9.9159      0.00000
     11       9.9309      0.00000
     12      10.9165      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4647      1.00000
      2      -9.0764      1.00000
      3      -7.1537      1.00000
      4      -4.3207      1.00000
      5      -1.0309      1.00000
      6       2.8928      0.08125
      7       5.2588     -0.00000
      8       7.2520     -0.00000
      9       7.3907     -0.00000
     10       9.9159      0.00000
     11       9.9309      0.00000
     12      10.8984      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4647      1.00000
      2      -9.0764      1.00000
      3      -7.1537      1.00000
      4      -4.3207      1.00000
      5      -1.0309      1.00000
      6       2.8928      0.08125
      7       5.2588     -0.00000
      8       7.2520     -0.00000
      9       7.3907     -0.00000
     10       9.9159      0.00000
     11       9.9309      0.00000
     12      10.8996      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2625      1.00000
      2      -7.8692      1.00000
      3      -5.9402      1.00000
      4      -3.0946      1.00000
      5       0.1607      1.00000
      6       3.8975     -0.00000
      7       5.6036     -0.00000
      8       6.4075     -0.00000
      9       6.9635     -0.00000
     10       7.9942     -0.00000
     11       8.3967      0.00000
     12       8.5499      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2625      1.00000
      2      -7.8692      1.00000
      3      -5.9402      1.00000
      4      -3.0946      1.00000
      5       0.1607      1.00000
      6       3.8975     -0.00000
      7       5.6036     -0.00000
      8       6.4075     -0.00000
      9       6.9635     -0.00000
     10       7.9942     -0.00000
     11       8.3967      0.00000
     12       8.5499      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2625      1.00000
      2      -7.8692      1.00000
      3      -5.9402      1.00000
      4      -3.0946      1.00000
      5       0.1607      1.00000
      6       3.8975     -0.00000
      7       5.6036     -0.00000
      8       6.4075     -0.00000
      9       6.9635     -0.00000
     10       7.9942     -0.00000
     11       8.3967      0.00000
     12       8.5499      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2625      1.00000
      2      -7.8692      1.00000
      3      -5.9402      1.00000
      4      -3.0946      1.00000
      5       0.1607      1.00000
      6       3.8975     -0.00000
      7       5.6036     -0.00000
      8       6.4075     -0.00000
      9       6.9635     -0.00000
     10       7.9942     -0.00000
     11       8.3967      0.00000
     12       8.5499      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2625      1.00000
      2      -7.8692      1.00000
      3      -5.9402      1.00000
      4      -3.0946      1.00000
      5       0.1607      1.00000
      6       3.8975     -0.00000
      7       5.6036     -0.00000
      8       6.4075     -0.00000
      9       6.9635     -0.00000
     10       7.9942     -0.00000
     11       8.3967      0.00000
     12       8.5499      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2625      1.00000
      2      -7.8692      1.00000
      3      -5.9402      1.00000
      4      -3.0946      1.00000
      5       0.1607      1.00000
      6       3.8975     -0.00000
      7       5.6036     -0.00000
      8       6.4075     -0.00000
      9       6.9635     -0.00000
     10       7.9942     -0.00000
     11       8.3967      0.00000
     12       8.5499      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4546      1.00000
      2      -6.0534      1.00000
      3      -4.1206      1.00000
      4      -1.3006      1.00000
      5       1.3504      1.00000
      6       2.1535      1.00005
      7       3.1630     -0.00954
      8       4.8726     -0.00000
      9       5.6490     -0.00000
     10       7.0850     -0.00000
     11       7.4758     -0.00000
     12       8.1142     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4546      1.00000
      2      -6.0534      1.00000
      3      -4.1206      1.00000
      4      -1.3006      1.00000
      5       1.3504      1.00000
      6       2.1535      1.00005
      7       3.1630     -0.00954
      8       4.8726     -0.00000
      9       5.6490     -0.00000
     10       7.0850     -0.00000
     11       7.4758     -0.00000
     12       8.1142     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4546      1.00000
      2      -6.0534      1.00000
      3      -4.1206      1.00000
      4      -1.3006      1.00000
      5       1.3504      1.00000
      6       2.1535      1.00005
      7       3.1630     -0.00954
      8       4.8726     -0.00000
      9       5.6490     -0.00000
     10       7.0850     -0.00000
     11       7.4758     -0.00000
     12       8.1142     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4546      1.00000
      2      -6.0534      1.00000
      3      -4.1206      1.00000
      4      -1.3006      1.00000
      5       1.3504      1.00000
      6       2.1535      1.00005
      7       3.1630     -0.00954
      8       4.8726     -0.00000
      9       5.6490     -0.00000
     10       7.0850     -0.00000
     11       7.4758     -0.00000
     12       8.1142     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4546      1.00000
      2      -6.0534      1.00000
      3      -4.1206      1.00000
      4      -1.3006      1.00000
      5       1.3504      1.00000
      6       2.1535      1.00005
      7       3.1630     -0.00954
      8       4.8726     -0.00000
      9       5.6490     -0.00000
     10       7.0850     -0.00000
     11       7.4758     -0.00000
     12       8.1142     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4546      1.00000
      2      -6.0534      1.00000
      3      -4.1206      1.00000
      4      -1.3006      1.00000
      5       1.3504      1.00000
      6       2.1535      1.00005
      7       3.1630     -0.00954
      8       4.8726     -0.00000
      9       5.6490     -0.00000
     10       7.0850     -0.00000
     11       7.4758     -0.00000
     12       8.1142     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0348      1.00000
      2      -3.6320      1.00000
      3      -2.0273      1.00000
      4      -1.7781      1.00000
      5      -0.5967      1.00000
      6       1.0885      1.00000
      7       1.7300      1.00000
      8       4.1268     -0.00000
      9       4.3657     -0.00000
     10       6.5613     -0.00000
     11       7.0587     -0.00000
     12       7.8388     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0348      1.00000
      2      -3.6320      1.00000
      3      -2.0273      1.00000
      4      -1.7781      1.00000
      5      -0.5967      1.00000
      6       1.0885      1.00000
      7       1.7300      1.00000
      8       4.1268     -0.00000
      9       4.3657     -0.00000
     10       6.5613     -0.00000
     11       7.0587     -0.00000
     12       7.8388     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0348      1.00000
      2      -3.6320      1.00000
      3      -2.0273      1.00000
      4      -1.7781      1.00000
      5      -0.5967      1.00000
      6       1.0885      1.00000
      7       1.7300      1.00000
      8       4.1268     -0.00000
      9       4.3657     -0.00000
     10       6.5613     -0.00000
     11       7.0587     -0.00000
     12       7.8388     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0348      1.00000
      2      -3.6320      1.00000
      3      -2.0273      1.00000
      4      -1.7781      1.00000
      5      -0.5967      1.00000
      6       1.0885      1.00000
      7       1.7300      1.00000
      8       4.1268     -0.00000
      9       4.3657     -0.00000
     10       6.5613     -0.00000
     11       7.0587     -0.00000
     12       7.8388     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0348      1.00000
      2      -3.6320      1.00000
      3      -2.0273      1.00000
      4      -1.7781      1.00000
      5      -0.5967      1.00000
      6       1.0885      1.00000
      7       1.7300      1.00000
      8       4.1268     -0.00000
      9       4.3657     -0.00000
     10       6.5613     -0.00000
     11       7.0587     -0.00000
     12       7.8388     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0348      1.00000
      2      -3.6320      1.00000
      3      -2.0273      1.00000
      4      -1.7781      1.00000
      5      -0.5967      1.00000
      6       1.0885      1.00000
      7       1.7300      1.00000
      8       4.1268     -0.00000
      9       4.3657     -0.00000
     10       6.5613     -0.00000
     11       7.0587     -0.00000
     12       7.8388     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3568      1.00000
      3      -4.4230      1.00000
      4      -1.5831      1.00000
      5       1.5740      1.00000
      6       3.9785     -0.00000
      7       4.2387     -0.00000
      8       5.3110     -0.00000
      9       5.5362     -0.00000
     10       6.0277     -0.00000
     11       7.0841     -0.00000
     12       7.3846     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3568      1.00000
      3      -4.4230      1.00000
      4      -1.5831      1.00000
      5       1.5740      1.00000
      6       3.9785     -0.00000
      7       4.2387     -0.00000
      8       5.3110     -0.00000
      9       5.5362     -0.00000
     10       6.0277     -0.00000
     11       7.0841     -0.00000
     12       7.3846     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3568      1.00000
      3      -4.4230      1.00000
      4      -1.5831      1.00000
      5       1.5740      1.00000
      6       3.9785     -0.00000
      7       4.2387     -0.00000
      8       5.3110     -0.00000
      9       5.5362     -0.00000
     10       6.0277     -0.00000
     11       7.0841     -0.00000
     12       7.3846     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6402      1.00000
      2      -4.2364      1.00000
      3      -2.3189      1.00000
      4       0.1002      1.00000
      5       0.6624      1.00000
      6       1.9194      1.00000
      7       3.1498     -0.01171
      8       3.6481     -0.00000
      9       4.0114     -0.00000
     10       4.8516     -0.00000
     11       6.3576     -0.00000
     12       6.9029     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6402      1.00000
      2      -4.2364      1.00000
      3      -2.3189      1.00000
      4       0.1002      1.00000
      5       0.6624      1.00000
      6       1.9194      1.00000
      7       3.1498     -0.01171
      8       3.6481     -0.00000
      9       4.0114     -0.00000
     10       4.8516     -0.00000
     11       6.3576     -0.00000
     12       6.9029     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6402      1.00000
      2      -4.2364      1.00000
      3      -2.3189      1.00000
      4       0.1002      1.00000
      5       0.6624      1.00000
      6       1.9194      1.00000
      7       3.1498     -0.01171
      8       3.6481     -0.00000
      9       4.0114     -0.00000
     10       4.8516     -0.00000
     11       6.3576     -0.00000
     12       6.9029     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6402      1.00000
      2      -4.2364      1.00000
      3      -2.3189      1.00000
      4       0.1002      1.00000
      5       0.6624      1.00000
      6       1.9194      1.00000
      7       3.1498     -0.01171
      8       3.6481     -0.00000
      9       4.0114     -0.00000
     10       4.8516     -0.00000
     11       6.3576     -0.00000
     12       6.9029     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6402      1.00000
      2      -4.2364      1.00000
      3      -2.3189      1.00000
      4       0.1002      1.00000
      5       0.6624      1.00000
      6       1.9194      1.00000
      7       3.1498     -0.01171
      8       3.6481     -0.00000
      9       4.0114     -0.00000
     10       4.8516     -0.00000
     11       6.3576     -0.00000
     12       6.9029     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6402      1.00000
      2      -4.2364      1.00000
      3      -2.3189      1.00000
      4       0.1002      1.00000
      5       0.6624      1.00000
      6       1.9194      1.00000
      7       3.1498     -0.01171
      8       3.6481     -0.00000
      9       4.0114     -0.00000
     10       4.8516     -0.00000
     11       6.3576     -0.00000
     12       6.9029     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9313      1.00000
      2      -2.9056      1.00000
      3      -1.5619      1.00000
      4      -1.5488      1.00000
      5       0.0312      1.00000
      6       0.8992      1.00000
      7       2.6789      0.85912
      8       2.9967     -0.03322
      9       3.8623     -0.00000
     10       4.7919     -0.00000
     11       6.1619     -0.00000
     12       6.4478     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9313      1.00000
      2      -2.9056      1.00000
      3      -1.5619      1.00000
      4      -1.5488      1.00000
      5       0.0312      1.00000
      6       0.8992      1.00000
      7       2.6789      0.85912
      8       2.9967     -0.03321
      9       3.8623     -0.00000
     10       4.7919     -0.00000
     11       6.1619     -0.00000
     12       6.4478     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9313      1.00000
      2      -2.9056      1.00000
      3      -1.5619      1.00000
      4      -1.5488      1.00000
      5       0.0312      1.00000
      6       0.8992      1.00000
      7       2.6789      0.85912
      8       2.9967     -0.03322
      9       3.8623     -0.00000
     10       4.7919     -0.00000
     11       6.1620     -0.00000
     12       6.4478     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2185      1.00000
      2      -1.8347      1.00000
      3      -0.2528      1.00000
      4      -0.2283      1.00000
      5      -0.0850      1.00000
      6       1.0046      1.00000
      7       1.2904      1.00000
      8       2.4385      1.01953
      9       3.6866     -0.00000
     10       3.7981     -0.00000
     11       5.9792     -0.00000
     12       6.2022     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2185      1.00000
      2      -1.8347      1.00000
      3      -0.2528      1.00000
      4      -0.2283      1.00000
      5      -0.0850      1.00000
      6       1.0046      1.00000
      7       1.2904      1.00000
      8       2.4385      1.01953
      9       3.6866     -0.00000
     10       3.7981     -0.00000
     11       5.9787     -0.00000
     12       6.1985     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2185      1.00000
      2      -1.8347      1.00000
      3      -0.2528      1.00000
      4      -0.2283      1.00000
      5      -0.0850      1.00000
      6       1.0046      1.00000
      7       1.2904      1.00000
      8       2.4385      1.01953
      9       3.6866     -0.00000
     10       3.7981     -0.00000
     11       5.9785     -0.00000
     12       6.2021     -0.00000
 Fermi energy:         2.7739812272

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3653      1.00000
      2      -9.9805      1.00000
      3      -8.0631      1.00000
      4      -5.2461      1.00000
      5      -1.9381      1.00000
      6       2.0185      1.00000
      7       4.5004     -0.00000
      8       6.5260     -0.00000
      9       6.6886     -0.00000
     10      10.8340      0.00000
     11      10.8497      0.00000
     12      15.5675      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0652      1.00000
      2      -9.6792      1.00000
      3      -7.7600      1.00000
      4      -4.9370      1.00000
      5      -1.6347      1.00000
      6       2.3185      1.00299
      7       4.7569     -0.00000
      8       6.7750     -0.00000
      9       6.9325     -0.00000
     10      10.9662      0.00000
     11      11.0683      0.00000
     12      11.9725      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0652      1.00000
      2      -9.6792      1.00000
      3      -7.7600      1.00000
      4      -4.9370      1.00000
      5      -1.6347      1.00000
      6       2.3185      1.00299
      7       4.7569     -0.00000
      8       6.7750     -0.00000
      9       6.9325     -0.00000
     10      10.9662      0.00000
     11      11.0683      0.00000
     12      11.9725      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0652      1.00000
      2      -9.6792      1.00000
      3      -7.7600      1.00000
      4      -4.9370      1.00000
      5      -1.6347      1.00000
      6       2.3185      1.00299
      7       4.7569     -0.00000
      8       6.7750     -0.00000
      9       6.9325     -0.00000
     10      10.9662      0.00000
     11      11.0683      0.00000
     12      11.9725      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1643      1.00000
      2      -8.7748      1.00000
      3      -6.8504      1.00000
      4      -4.0134      1.00000
      5      -0.7307      1.00000
      6       3.1640     -0.00928
      7       5.4922     -0.00000
      8       7.2115     -0.00000
      9       7.5821     -0.00000
     10       8.0942     -0.00000
     11       8.7985      0.00000
     12      10.4110      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1643      1.00000
      2      -8.7748      1.00000
      3      -6.8504      1.00000
      4      -4.0134      1.00000
      5      -0.7307      1.00000
      6       3.1640     -0.00928
      7       5.4922     -0.00000
      8       7.2115     -0.00000
      9       7.5821     -0.00000
     10       8.0942     -0.00000
     11       8.7985      0.00000
     12      10.4110      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1643      1.00000
      2      -8.7748      1.00000
      3      -6.8504      1.00000
      4      -4.0134      1.00000
      5      -0.7307      1.00000
      6       3.1640     -0.00928
      7       5.4922     -0.00000
      8       7.2115     -0.00000
      9       7.5821     -0.00000
     10       8.0942     -0.00000
     11       8.7985      0.00000
     12      10.4110      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6606      1.00000
      2      -7.2644      1.00000
      3      -5.3332      1.00000
      4      -2.4888      1.00000
      5       0.7266      1.00000
      6       3.2561     -0.00174
      7       4.5415     -0.00000
      8       5.0418     -0.00000
      9       6.4433     -0.00000
     10       6.9368     -0.00000
     11       8.7311      0.00000
     12       9.0954      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6606      1.00000
      2      -7.2644      1.00000
      3      -5.3332      1.00000
      4      -2.4888      1.00000
      5       0.7266      1.00000
      6       3.2561     -0.00174
      7       4.5415     -0.00000
      8       5.0418     -0.00000
      9       6.4433     -0.00000
     10       6.9368     -0.00000
     11       8.7293      0.00000
     12       9.1068      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6606      1.00000
      2      -7.2644      1.00000
      3      -5.3332      1.00000
      4      -2.4888      1.00000
      5       0.7266      1.00000
      6       3.2561     -0.00174
      7       4.5415     -0.00000
      8       5.0418     -0.00000
      9       6.4433     -0.00000
     10       6.9368     -0.00000
     11       8.7467      0.00000
     12       9.4275      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5482      1.00000
      2      -5.1434      1.00000
      3      -3.2190      1.00000
      4      -0.7670      1.00000
      5      -0.2170      1.00000
      6       1.0906      1.00000
      7       2.8566      0.18215
      8       3.0654     -0.02952
      9       5.5515     -0.00000
     10       6.5371     -0.00000
     11       8.2781      0.00000
     12       8.9941      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5482      1.00000
      2      -5.1434      1.00000
      3      -3.2190      1.00000
      4      -0.7669      1.00000
      5      -0.2170      1.00000
      6       1.0906      1.00000
      7       2.8566      0.18216
      8       3.0654     -0.02952
      9       5.5515     -0.00000
     10       6.5371     -0.00000
     11       8.2785      0.00000
     12       9.3671      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5482      1.00000
      2      -5.1434      1.00000
      3      -3.2190      1.00000
      4      -0.7669      1.00000
      5      -0.2170      1.00000
      6       1.0906      1.00000
      7       2.8566      0.18216
      8       3.0654     -0.02952
      9       5.5515     -0.00000
     10       6.5371     -0.00000
     11       8.2783      0.00000
     12       9.2549      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8339      1.00000
      2      -3.8168      1.00000
      3      -2.4652      1.00000
      4      -2.4300      1.00000
      5      -0.8278      1.00000
      6       0.0199      1.00000
      7       2.3827      1.00917
      8       2.6475      0.93306
      9       5.2655     -0.00000
     10       5.6660     -0.00000
     11       8.4574      0.00000
     12       9.0133      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8339      1.00000
      2      -3.8168      1.00000
      3      -2.4652      1.00000
      4      -2.4300      1.00000
      5      -0.8278      1.00000
      6       0.0199      1.00000
      7       2.3827      1.00917
      8       2.6475      0.93305
      9       5.2655     -0.00000
     10       5.6660     -0.00000
     11       8.4574      0.00000
     12       9.4957      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8339      1.00000
      2      -3.8168      1.00000
      3      -2.4652      1.00000
      4      -2.4300      1.00000
      5      -0.8278      1.00000
      6       0.0199      1.00000
      7       2.3827      1.00917
      8       2.6475      0.93306
      9       5.2655     -0.00000
     10       5.6660     -0.00000
     11       8.4574      0.00000
     12       9.3693      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4647      1.00000
      2      -9.0764      1.00000
      3      -7.1537      1.00000
      4      -4.3207      1.00000
      5      -1.0309      1.00000
      6       2.8928      0.08125
      7       5.2588     -0.00000
      8       7.2520     -0.00000
      9       7.3907     -0.00000
     10       9.9159      0.00000
     11       9.9309      0.00000
     12      10.8920      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4647      1.00000
      2      -9.0764      1.00000
      3      -7.1537      1.00000
      4      -4.3207      1.00000
      5      -1.0309      1.00000
      6       2.8928      0.08124
      7       5.2588     -0.00000
      8       7.2520     -0.00000
      9       7.3907     -0.00000
     10       9.9159      0.00000
     11       9.9309      0.00000
     12      10.8823      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4647      1.00000
      2      -9.0764      1.00000
      3      -7.1537      1.00000
      4      -4.3207      1.00000
      5      -1.0309      1.00000
      6       2.8928      0.08125
      7       5.2588     -0.00000
      8       7.2520     -0.00000
      9       7.3907     -0.00000
     10       9.9159      0.00000
     11       9.9309      0.00000
     12      10.8864      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2625      1.00000
      2      -7.8692      1.00000
      3      -5.9402      1.00000
      4      -3.0946      1.00000
      5       0.1607      1.00000
      6       3.8975     -0.00000
      7       5.6036     -0.00000
      8       6.4075     -0.00000
      9       6.9635     -0.00000
     10       7.9942     -0.00000
     11       8.4013      0.00000
     12       8.5532      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2625      1.00000
      2      -7.8692      1.00000
      3      -5.9402      1.00000
      4      -3.0946      1.00000
      5       0.1607      1.00000
      6       3.8975     -0.00000
      7       5.6036     -0.00000
      8       6.4075     -0.00000
      9       6.9635     -0.00000
     10       7.9942     -0.00000
     11       8.4013      0.00000
     12       8.5532      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2625      1.00000
      2      -7.8692      1.00000
      3      -5.9402      1.00000
      4      -3.0946      1.00000
      5       0.1607      1.00000
      6       3.8975     -0.00000
      7       5.6036     -0.00000
      8       6.4075     -0.00000
      9       6.9635     -0.00000
     10       7.9942     -0.00000
     11       8.4013      0.00000
     12       8.5532      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2625      1.00000
      2      -7.8692      1.00000
      3      -5.9402      1.00000
      4      -3.0946      1.00000
      5       0.1607      1.00000
      6       3.8975     -0.00000
      7       5.6036     -0.00000
      8       6.4075     -0.00000
      9       6.9635     -0.00000
     10       7.9942     -0.00000
     11       8.4013      0.00000
     12       8.5532      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2625      1.00000
      2      -7.8692      1.00000
      3      -5.9402      1.00000
      4      -3.0946      1.00000
      5       0.1607      1.00000
      6       3.8975     -0.00000
      7       5.6036     -0.00000
      8       6.4075     -0.00000
      9       6.9635     -0.00000
     10       7.9942     -0.00000
     11       8.4013      0.00000
     12       8.5532      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2625      1.00000
      2      -7.8692      1.00000
      3      -5.9402      1.00000
      4      -3.0946      1.00000
      5       0.1607      1.00000
      6       3.8975     -0.00000
      7       5.6036     -0.00000
      8       6.4075     -0.00000
      9       6.9635     -0.00000
     10       7.9942     -0.00000
     11       8.4013      0.00000
     12       8.5532      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4546      1.00000
      2      -6.0534      1.00000
      3      -4.1206      1.00000
      4      -1.3006      1.00000
      5       1.3504      1.00000
      6       2.1535      1.00005
      7       3.1630     -0.00954
      8       4.8726     -0.00000
      9       5.6490     -0.00000
     10       7.0850     -0.00000
     11       7.4758     -0.00000
     12       8.1141     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4546      1.00000
      2      -6.0534      1.00000
      3      -4.1206      1.00000
      4      -1.3006      1.00000
      5       1.3504      1.00000
      6       2.1535      1.00005
      7       3.1630     -0.00954
      8       4.8726     -0.00000
      9       5.6490     -0.00000
     10       7.0850     -0.00000
     11       7.4758     -0.00000
     12       8.1141     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4546      1.00000
      2      -6.0534      1.00000
      3      -4.1206      1.00000
      4      -1.3006      1.00000
      5       1.3504      1.00000
      6       2.1535      1.00005
      7       3.1630     -0.00954
      8       4.8726     -0.00000
      9       5.6490     -0.00000
     10       7.0850     -0.00000
     11       7.4758     -0.00000
     12       8.1142     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4546      1.00000
      2      -6.0534      1.00000
      3      -4.1206      1.00000
      4      -1.3006      1.00000
      5       1.3504      1.00000
      6       2.1535      1.00005
      7       3.1630     -0.00954
      8       4.8726     -0.00000
      9       5.6490     -0.00000
     10       7.0850     -0.00000
     11       7.4758     -0.00000
     12       8.1142     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4546      1.00000
      2      -6.0534      1.00000
      3      -4.1206      1.00000
      4      -1.3006      1.00000
      5       1.3504      1.00000
      6       2.1535      1.00005
      7       3.1630     -0.00954
      8       4.8726     -0.00000
      9       5.6490     -0.00000
     10       7.0850     -0.00000
     11       7.4758     -0.00000
     12       8.1142     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4546      1.00000
      2      -6.0534      1.00000
      3      -4.1206      1.00000
      4      -1.3006      1.00000
      5       1.3504      1.00000
      6       2.1535      1.00005
      7       3.1630     -0.00954
      8       4.8726     -0.00000
      9       5.6490     -0.00000
     10       7.0850     -0.00000
     11       7.4758     -0.00000
     12       8.1142     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0348      1.00000
      2      -3.6320      1.00000
      3      -2.0273      1.00000
      4      -1.7781      1.00000
      5      -0.5967      1.00000
      6       1.0885      1.00000
      7       1.7300      1.00000
      8       4.1268     -0.00000
      9       4.3657     -0.00000
     10       6.5613     -0.00000
     11       7.0587     -0.00000
     12       7.8388     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0348      1.00000
      2      -3.6320      1.00000
      3      -2.0273      1.00000
      4      -1.7781      1.00000
      5      -0.5967      1.00000
      6       1.0885      1.00000
      7       1.7300      1.00000
      8       4.1268     -0.00000
      9       4.3657     -0.00000
     10       6.5613     -0.00000
     11       7.0587     -0.00000
     12       7.8388     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0348      1.00000
      2      -3.6320      1.00000
      3      -2.0273      1.00000
      4      -1.7781      1.00000
      5      -0.5967      1.00000
      6       1.0885      1.00000
      7       1.7300      1.00000
      8       4.1268     -0.00000
      9       4.3657     -0.00000
     10       6.5613     -0.00000
     11       7.0587     -0.00000
     12       7.8388     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0348      1.00000
      2      -3.6320      1.00000
      3      -2.0273      1.00000
      4      -1.7781      1.00000
      5      -0.5967      1.00000
      6       1.0885      1.00000
      7       1.7300      1.00000
      8       4.1268     -0.00000
      9       4.3657     -0.00000
     10       6.5613     -0.00000
     11       7.0587     -0.00000
     12       7.8388     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0348      1.00000
      2      -3.6320      1.00000
      3      -2.0273      1.00000
      4      -1.7781      1.00000
      5      -0.5967      1.00000
      6       1.0885      1.00000
      7       1.7300      1.00000
      8       4.1268     -0.00000
      9       4.3657     -0.00000
     10       6.5613     -0.00000
     11       7.0587     -0.00000
     12       7.8388     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0348      1.00000
      2      -3.6320      1.00000
      3      -2.0273      1.00000
      4      -1.7781      1.00000
      5      -0.5967      1.00000
      6       1.0885      1.00000
      7       1.7300      1.00000
      8       4.1268     -0.00000
      9       4.3657     -0.00000
     10       6.5613     -0.00000
     11       7.0587     -0.00000
     12       7.8388     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3568      1.00000
      3      -4.4230      1.00000
      4      -1.5831      1.00000
      5       1.5740      1.00000
      6       3.9785     -0.00000
      7       4.2387     -0.00000
      8       5.3110     -0.00000
      9       5.5362     -0.00000
     10       6.0277     -0.00000
     11       7.0841     -0.00000
     12       7.3846     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3568      1.00000
      3      -4.4230      1.00000
      4      -1.5831      1.00000
      5       1.5740      1.00000
      6       3.9785     -0.00000
      7       4.2387     -0.00000
      8       5.3110     -0.00000
      9       5.5362     -0.00000
     10       6.0277     -0.00000
     11       7.0841     -0.00000
     12       7.3846     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3568      1.00000
      3      -4.4230      1.00000
      4      -1.5831      1.00000
      5       1.5740      1.00000
      6       3.9785     -0.00000
      7       4.2387     -0.00000
      8       5.3110     -0.00000
      9       5.5362     -0.00000
     10       6.0277     -0.00000
     11       7.0841     -0.00000
     12       7.3846     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6402      1.00000
      2      -4.2364      1.00000
      3      -2.3189      1.00000
      4       0.1002      1.00000
      5       0.6624      1.00000
      6       1.9194      1.00000
      7       3.1498     -0.01171
      8       3.6481     -0.00000
      9       4.0114     -0.00000
     10       4.8516     -0.00000
     11       6.3576     -0.00000
     12       6.9029     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6402      1.00000
      2      -4.2364      1.00000
      3      -2.3189      1.00000
      4       0.1002      1.00000
      5       0.6624      1.00000
      6       1.9194      1.00000
      7       3.1498     -0.01171
      8       3.6481     -0.00000
      9       4.0114     -0.00000
     10       4.8516     -0.00000
     11       6.3576     -0.00000
     12       6.9029     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6402      1.00000
      2      -4.2364      1.00000
      3      -2.3189      1.00000
      4       0.1002      1.00000
      5       0.6624      1.00000
      6       1.9194      1.00000
      7       3.1498     -0.01171
      8       3.6481     -0.00000
      9       4.0114     -0.00000
     10       4.8516     -0.00000
     11       6.3576     -0.00000
     12       6.9029     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6402      1.00000
      2      -4.2364      1.00000
      3      -2.3189      1.00000
      4       0.1002      1.00000
      5       0.6624      1.00000
      6       1.9194      1.00000
      7       3.1498     -0.01171
      8       3.6481     -0.00000
      9       4.0114     -0.00000
     10       4.8516     -0.00000
     11       6.3576     -0.00000
     12       6.9029     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6402      1.00000
      2      -4.2364      1.00000
      3      -2.3189      1.00000
      4       0.1002      1.00000
      5       0.6624      1.00000
      6       1.9194      1.00000
      7       3.1498     -0.01171
      8       3.6481     -0.00000
      9       4.0114     -0.00000
     10       4.8516     -0.00000
     11       6.3576     -0.00000
     12       6.9029     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6402      1.00000
      2      -4.2364      1.00000
      3      -2.3189      1.00000
      4       0.1002      1.00000
      5       0.6624      1.00000
      6       1.9194      1.00000
      7       3.1498     -0.01171
      8       3.6481     -0.00000
      9       4.0114     -0.00000
     10       4.8516     -0.00000
     11       6.3576     -0.00000
     12       6.9029     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9313      1.00000
      2      -2.9056      1.00000
      3      -1.5619      1.00000
      4      -1.5488      1.00000
      5       0.0312      1.00000
      6       0.8992      1.00000
      7       2.6789      0.85910
      8       2.9967     -0.03322
      9       3.8623     -0.00000
     10       4.7919     -0.00000
     11       6.1619     -0.00000
     12       6.4478     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9313      1.00000
      2      -2.9056      1.00000
      3      -1.5619      1.00000
      4      -1.5488      1.00000
      5       0.0312      1.00000
      6       0.8992      1.00000
      7       2.6789      0.85911
      8       2.9967     -0.03321
      9       3.8623     -0.00000
     10       4.7919     -0.00000
     11       6.1619     -0.00000
     12       6.4478     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9313      1.00000
      2      -2.9056      1.00000
      3      -1.5619      1.00000
      4      -1.5488      1.00000
      5       0.0312      1.00000
      6       0.8992      1.00000
      7       2.6789      0.85912
      8       2.9967     -0.03321
      9       3.8623     -0.00000
     10       4.7919     -0.00000
     11       6.1619     -0.00000
     12       6.4478     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2185      1.00000
      2      -1.8347      1.00000
      3      -0.2528      1.00000
      4      -0.2283      1.00000
      5      -0.0850      1.00000
      6       1.0046      1.00000
      7       1.2904      1.00000
      8       2.4385      1.01953
      9       3.6866     -0.00000
     10       3.7981     -0.00000
     11       5.9789     -0.00000
     12       6.2026     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2185      1.00000
      2      -1.8347      1.00000
      3      -0.2528      1.00000
      4      -0.2283      1.00000
      5      -0.0850      1.00000
      6       1.0046      1.00000
      7       1.2904      1.00000
      8       2.4385      1.01953
      9       3.6866     -0.00000
     10       3.7981     -0.00000
     11       5.9788     -0.00000
     12       6.2028     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2185      1.00000
      2      -1.8347      1.00000
      3      -0.2528      1.00000
      4      -0.2283      1.00000
      5      -0.0850      1.00000
      6       1.0046      1.00000
      7       1.2904      1.00000
      8       2.4385      1.01953
      9       3.6866     -0.00000
     10       3.7981     -0.00000
     11       5.9788     -0.00000
     12       6.2027     -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  15.773  -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  15.773
 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  15.773   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  15.773
 total augmentation occupancy for first ion, spin component:           1
116.453 -62.194   0.000  -0.197   0.000  -0.000  -0.003  -0.000
-62.194  33.216  -0.000   0.096  -0.000   0.000   0.003   0.000
  0.000  -0.000   2.095  -0.000  -0.000  -0.325   0.000   0.000
 -0.197   0.096  -0.000   1.626   0.000  -0.000  -0.250  -0.000
  0.000  -0.000  -0.000   0.000   2.095   0.000  -0.000  -0.325
 -0.000   0.000  -0.325  -0.000   0.000   0.050  -0.000  -0.000
 -0.003   0.003   0.000  -0.250  -0.000  -0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.325  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    113.8753: real time    114.7446
    FORNL :  cpu time      0.3478: real time      0.3527
    FORCOR:  cpu time      1.8655: real time      1.8769
    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
 -----------------------------------------------------------------------------------------------
   0.386E-05 0.128E-05 0.155E+03   0.420E-13 0.253E-13 -.154E+03   -.394E-05 -.129E-05 -.964E+00
   0.208E-05 0.141E-05 0.524E+02   -.144E-12 -.827E-13 -.526E+02   -.202E-05 -.128E-05 0.223E+00
   -.152E-04 -.644E-06 -.529E+02   0.147E-12 0.863E-13 0.530E+02   0.154E-04 0.355E-06 -.151E+00
   0.563E-05 0.338E-05 -.155E+03   -.440E-13 -.241E-13 0.154E+03   -.488E-05 -.315E-05 0.881E+00
 -----------------------------------------------------------------------------------------------
   -.373E-05 0.569E-05 0.178E-02   0.721E-15 0.484E-14 0.000E+00   0.459E-05 -.535E-05 -.116E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.070134
      1.42873      0.82488      2.36031        -0.000001     -0.000000      0.001756
      2.85746      1.64976      4.65430         0.000001      0.000000      0.034368
      0.00000      0.00000      7.03156         0.000000      0.000000      0.034010
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.010445


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97799706 eV

  energy  without entropy=      -10.98071510  energy(sigma->0) =      -10.97890307
 
 d Force = 0.6214126E-03[ 0.571E-03, 0.672E-03]  d Energy = 0.6622391E-03-0.408E-04
 d Force = 0.1660269E+01[ 0.166E+01, 0.166E+01]  d Ewald  = 0.1660268E+01 0.102E-05


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


    POTLOK:  cpu time      1.8807: real time      1.8924


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.113E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.6009
 eigenvalue spectrum of G is  7.6009  7.6009


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


    WAVPRE:  cpu time      0.0054: real time      0.0488
    FEWALD:  cpu time      0.0003: real time      0.0002
    ORTHCH:  cpu time      0.0405: real time      0.0407
    POTLOK:  cpu time      1.8776: real time      1.8897
    EDDIAG:  cpu time    155.0602: real time    156.3798
    CHARGE:  cpu time      0.1555: real time      0.1570
 writing wavefunctions
     LOOP+:  cpu time   2158.5009: real time   2178.0113


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


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2356: real time      1.2411
    TRIAL :  cpu time    154.8115: real time    156.1840
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1560: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    156.8533: real time    158.2393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7256664E-02  (-0.4270587E-02)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0020703 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -504.03225311
  -exchange      EXHF   =        26.44619057
  -V(xc)+E(xc)   XCENC  =       -66.90687973
  PAW double counting   =     81476.49453167   -81395.72698303
  entropy T*S    EENTRO =         0.00125648
  eigenvalues    EBANDS =       -33.81977707
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97073234 eV

  energy without entropy =      -10.97198882  energy(sigma->0) =      -10.97115116
  exchange ACFDT corr.  =        -0.00094180  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6483
    SETDIJ:  cpu time      1.2378: real time      1.2435
    TRIAL :  cpu time    155.1063: real time    156.4664
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.1452: real time    158.5185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3270515E-02  (-0.3061450E-02)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0020528 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -503.26381651
  -exchange      EXHF   =        26.44007764
  -V(xc)+E(xc)   XCENC  =       -66.90894163
  PAW double counting   =     81476.89129758   -81396.12362954
  entropy T*S    EENTRO =         0.00108539
  eigenvalues    EBANDS =       -34.58311026
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97400285 eV

  energy without entropy =      -10.97508824  energy(sigma->0) =      -10.97436465
  exchange ACFDT corr.  =        -0.00123488  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6493
    SETDIJ:  cpu time      1.2280: real time      1.2338
    TRIAL :  cpu time    154.7524: real time    156.1375
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1559: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    156.7823: real time    158.1806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2240832E-02  (-0.1799083E-02)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0020506 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -502.75395774
  -exchange      EXHF   =        26.43517478
  -V(xc)+E(xc)   XCENC  =       -66.91060838
  PAW double counting   =     81473.62840004   -81392.86059721
  entropy T*S    EENTRO =         0.00116661
  eigenvalues    EBANDS =       -35.08860396
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97624368 eV

  energy without entropy =      -10.97741030  energy(sigma->0) =      -10.97663256
  exchange ACFDT corr.  =        -0.00121462  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2355: real time      1.2412
    TRIAL :  cpu time    154.9938: real time    156.3623
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.0310: real time    158.4128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1336452E-02  (-0.9563465E-03)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0020581 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -502.80753626
  -exchange      EXHF   =        26.43425714
  -V(xc)+E(xc)   XCENC  =       -66.91097214
  PAW double counting   =     81467.92564673   -81387.15795085
  entropy T*S    EENTRO =         0.00132031
  eigenvalues    EBANDS =       -35.03505476
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97758014 eV

  energy without entropy =      -10.97890045  energy(sigma->0) =      -10.97802024
  exchange ACFDT corr.  =        -0.00117490  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6479
    SETDIJ:  cpu time      1.2429: real time      1.2490
    TRIAL :  cpu time    155.0092: real time    156.3968
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1565: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    157.0534: real time    158.4543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6836817E-03  (-0.4357283E-03)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0020632 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -503.06236269
  -exchange      EXHF   =        26.43549373
  -V(xc)+E(xc)   XCENC  =       -66.91060928
  PAW double counting   =     81471.30173370   -81390.53426544
  entropy T*S    EENTRO =         0.00139157
  eigenvalues    EBANDS =       -34.78243755
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97826382 eV

  energy without entropy =      -10.97965539  energy(sigma->0) =      -10.97872768
  exchange ACFDT corr.  =        -0.00111731  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6484
    SETDIJ:  cpu time      1.2393: real time      1.2450
    TRIAL :  cpu time    155.2903: real time    156.6611
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.3307: real time    158.7149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3144626E-03  (-0.2356388E-03)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0020602 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -503.18455778
  -exchange      EXHF   =        26.43657553
  -V(xc)+E(xc)   XCENC  =       -66.91026135
  PAW double counting   =     81491.35127766   -81410.58398561
  entropy T*S    EENTRO =         0.00137757
  eigenvalues    EBANDS =       -34.66188170
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97857828 eV

  energy without entropy =      -10.97995585  energy(sigma->0) =      -10.97903747
  exchange ACFDT corr.  =        -0.00108564  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2426: real time      1.2484
    TRIAL :  cpu time    155.0909: real time    156.4682
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1566: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    157.1355: real time    158.5257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761202E-03  (-0.1236960E-03)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0020507 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -503.14580271
  -exchange      EXHF   =        26.43681900
  -V(xc)+E(xc)   XCENC  =       -66.91016762
  PAW double counting   =     81523.60628337   -81442.83909484
  entropy T*S    EENTRO =         0.00135107
  eigenvalues    EBANDS =       -34.70103255
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97875440 eV

  energy without entropy =      -10.98010547  energy(sigma->0) =      -10.97920476
  exchange ACFDT corr.  =        -0.00109545  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6489
    SETDIJ:  cpu time      1.2430: real time      1.2487
    TRIAL :  cpu time    155.0169: real time    156.4034
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.0611: real time    158.4614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9149122E-04  (-0.7636466E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0020368 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -503.08023011
  -exchange      EXHF   =        26.43667685
  -V(xc)+E(xc)   XCENC  =       -66.91019730
  PAW double counting   =     81557.85232820   -81477.08507926
  entropy T*S    EENTRO =         0.00135476
  eigenvalues    EBANDS =       -34.76655875
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97884589 eV

  energy without entropy =      -10.98020065  energy(sigma->0) =      -10.97929748
  exchange ACFDT corr.  =        -0.00111222  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6484
    SETDIJ:  cpu time      1.2433: real time      1.2493
    TRIAL :  cpu time    155.2030: real time    156.5639
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1559: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    157.2476: real time    158.6217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6377538E-04  (-0.5649831E-04)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0020218 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -503.07405550
  -exchange      EXHF   =        26.43659123
  -V(xc)+E(xc)   XCENC  =       -66.91021304
  PAW double counting   =     81589.80572693   -81509.03847079
  entropy T*S    EENTRO =         0.00137678
  eigenvalues    EBANDS =       -34.77270664
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97890967 eV

  energy without entropy =      -10.98028645  energy(sigma->0) =      -10.97936859
  exchange ACFDT corr.  =        -0.00111488  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6481
    SETDIJ:  cpu time      1.2441: real time      1.2498
    TRIAL :  cpu time    155.0371: real time    156.4166
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1569: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    157.0834: real time    158.4757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4463240E-04  (-0.2968235E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0020081 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -503.10491034
  -exchange      EXHF   =        26.43657118
  -V(xc)+E(xc)   XCENC  =       -66.91021343
  PAW double counting   =     81618.07990427   -81537.31263241
  entropy T*S    EENTRO =         0.00139026
  eigenvalues    EBANDS =       -34.74191374
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97895430 eV

  energy without entropy =      -10.98034456  energy(sigma->0) =      -10.97941772
  exchange ACFDT corr.  =        -0.00110867  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2458: real time      1.2516
    TRIAL :  cpu time    155.2122: real time    156.5828
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1564: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time    157.2594: real time    158.6436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2279761E-04  (-0.1496852E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0019971 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -503.12069507
  -exchange      EXHF   =        26.43649425
  -V(xc)+E(xc)   XCENC  =       -66.91023563
  PAW double counting   =     81643.32793183   -81562.56063434
  entropy T*S    EENTRO =         0.00138801
  eigenvalues    EBANDS =       -34.72609179
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97897710 eV

  energy without entropy =      -10.98036511  energy(sigma->0) =      -10.97943977
  exchange ACFDT corr.  =        -0.00110624  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2445: real time      1.2504
    TRIAL :  cpu time    155.0072: real time    156.3811
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1567: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time    157.0534: real time    158.4402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1171809E-04  (-0.7609839E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0019889 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -503.10788026
  -exchange      EXHF   =        26.43635550
  -V(xc)+E(xc)   XCENC  =       -66.91027858
  PAW double counting   =     81665.15370320   -81584.38637720
  entropy T*S    EENTRO =         0.00138163
  eigenvalues    EBANDS =       -34.73876288
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97898882 eV

  energy without entropy =      -10.98037044  energy(sigma->0) =      -10.97944936
  exchange ACFDT corr.  =        -0.00111087  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2432: real time      1.2490
    TRIAL :  cpu time    154.8880: real time    156.2476
    CORREC:  cpu time      0.0020: real time      0.0020
    EDDIAG:  cpu time    154.7243: real time    156.0328
    CHARGE:  cpu time      0.1558: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    311.6573: real time    314.3385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5753624E-05  (-0.3443413E-05)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0019826 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.66343024
  -Hartree energ DENC   =      -503.09008967
  -exchange      EXHF   =        26.43624249
  -V(xc)+E(xc)   XCENC  =       -66.91031114
  PAW double counting   =     81683.11511348   -81602.34779823
  entropy T*S    EENTRO =         0.00138125
  eigenvalues    EBANDS =       -34.75640678
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97899457 eV

  energy without entropy =      -10.98037582  energy(sigma->0) =      -10.97945499
  exchange ACFDT corr.  =        -0.00111684  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1095


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4768       2 -70.3804       3 -70.3847       4 -70.4843
 
 
 
 E-fermi :   2.7708     XC(G=0):  -4.7901     alpha+bet : -8.1680

 Fermi energy:         2.7707760608

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3488      1.00000
      2      -9.9674      1.00000
      3      -8.0622      1.00000
      4      -5.2622      1.00000
      5      -1.9446      1.00000
      6       1.9904      1.00000
      7       4.4894     -0.00000
      8       6.5235     -0.00000
      9       6.6734     -0.00000
     10      10.8226      0.00000
     11      10.8454      0.00000
     12      15.5484      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0486      1.00000
      2      -9.6661      1.00000
      3      -7.7590      1.00000
      4      -4.9530      1.00000
      5      -1.6410      1.00000
      6       2.2910      1.00188
      7       4.7461     -0.00000
      8       6.7727     -0.00000
      9       6.9176     -0.00000
     10      10.9594      0.00000
     11      11.0635      0.00000
     12      11.9835      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0486      1.00000
      2      -9.6661      1.00000
      3      -7.7590      1.00000
      4      -4.9530      1.00000
      5      -1.6410      1.00000
      6       2.2910      1.00188
      7       4.7461     -0.00000
      8       6.7727     -0.00000
      9       6.9176     -0.00000
     10      10.9594      0.00000
     11      11.0635      0.00000
     12      11.9835      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0486      1.00000
      2      -9.6661      1.00000
      3      -7.7590      1.00000
      4      -4.9530      1.00000
      5      -1.6410      1.00000
      6       2.2910      1.00188
      7       4.7461     -0.00000
      8       6.7727     -0.00000
      9       6.9176     -0.00000
     10      10.9594      0.00000
     11      11.0635      0.00000
     12      11.9835      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1476      1.00000
      2      -8.7615      1.00000
      3      -6.8491      1.00000
      4      -4.0290      1.00000
      5      -0.7364      1.00000
      6       3.1391     -0.01256
      7       5.4825     -0.00000
      8       7.2173     -0.00000
      9       7.5755     -0.00000
     10       8.0928     -0.00000
     11       8.8113      0.00000
     12      10.4121      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1476      1.00000
      2      -8.7615      1.00000
      3      -6.8491      1.00000
      4      -4.0290      1.00000
      5      -0.7364      1.00000
      6       3.1391     -0.01256
      7       5.4825     -0.00000
      8       7.2173     -0.00000
      9       7.5755     -0.00000
     10       8.0928     -0.00000
     11       8.8113      0.00000
     12      10.4121      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1476      1.00000
      2      -8.7615      1.00000
      3      -6.8491      1.00000
      4      -4.0290      1.00000
      5      -0.7364      1.00000
      6       3.1391     -0.01256
      7       5.4825     -0.00000
      8       7.2173     -0.00000
      9       7.5755     -0.00000
     10       8.0928     -0.00000
     11       8.8113      0.00000
     12      10.4121      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6436      1.00000
      2      -7.2507      1.00000
      3      -5.3313      1.00000
      4      -2.5038      1.00000
      5       0.7225      1.00000
      6       3.2688     -0.00117
      7       4.5407     -0.00000
      8       5.0362     -0.00000
      9       6.4430     -0.00000
     10       6.9304     -0.00000
     11       8.7291      0.00000
     12       9.5504      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6436      1.00000
      2      -7.2507      1.00000
      3      -5.3313      1.00000
      4      -2.5038      1.00000
      5       0.7225      1.00000
      6       3.2688     -0.00117
      7       4.5407     -0.00000
      8       5.0362     -0.00000
      9       6.4430     -0.00000
     10       6.9304     -0.00000
     11       8.7305      0.00000
     12       9.8280      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6436      1.00000
      2      -7.2507      1.00000
      3      -5.3313      1.00000
      4      -2.5038      1.00000
      5       0.7225      1.00000
      6       3.2688     -0.00117
      7       4.5407     -0.00000
      8       5.0362     -0.00000
      9       6.4430     -0.00000
     10       6.9304     -0.00000
     11       8.7215      0.00000
     12       9.5473      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5307      1.00000
      2      -5.1293      1.00000
      3      -3.2163      1.00000
      4      -0.7619      1.00000
      5      -0.2151      1.00000
      6       1.1006      1.00000
      7       2.8584      0.16408
      8       3.0616     -0.02930
      9       5.5383     -0.00000
     10       6.5154     -0.00000
     11       8.2698      0.00000
     12       9.8315      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5307      1.00000
      2      -5.1293      1.00000
      3      -3.2163      1.00000
      4      -0.7619      1.00000
      5      -0.2151      1.00000
      6       1.1006      1.00000
      7       2.8584      0.16408
      8       3.0616     -0.02930
      9       5.5383     -0.00000
     10       6.5154     -0.00000
     11       8.2698      0.00000
     12       9.9790      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5307      1.00000
      2      -5.1293      1.00000
      3      -3.2163      1.00000
      4      -0.7619      1.00000
      5      -0.2151      1.00000
      6       1.1006      1.00000
      7       2.8584      0.16407
      8       3.0616     -0.02930
      9       5.5383     -0.00000
     10       6.5154     -0.00000
     11       8.2695      0.00000
     12       8.9127      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8155      1.00000
      2      -3.7995      1.00000
      3      -2.4498      1.00000
      4      -2.4162      1.00000
      5      -0.8239      1.00000
      6       0.0207      1.00000
      7       2.3714      1.00819
      8       2.6299      0.95760
      9       5.2636     -0.00000
     10       5.6583     -0.00000
     11       8.4359      0.00000
     12       9.6538      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8155      1.00000
      2      -3.7995      1.00000
      3      -2.4498      1.00000
      4      -2.4162      1.00000
      5      -0.8239      1.00000
      6       0.0207      1.00000
      7       2.3714      1.00819
      8       2.6299      0.95760
      9       5.2636     -0.00000
     10       5.6583     -0.00000
     11       8.4359      0.00000
     12       9.4883      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8155      1.00000
      2      -3.7995      1.00000
      3      -2.4498      1.00000
      4      -2.4162      1.00000
      5      -0.8239      1.00000
      6       0.0207      1.00000
      7       2.3714      1.00819
      8       2.6299      0.95761
      9       5.2636     -0.00000
     10       5.6583     -0.00000
     11       8.4359      0.00000
     12       9.2523      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4480      1.00000
      2      -9.0631      1.00000
      3      -7.1525      1.00000
      4      -4.3364      1.00000
      5      -1.0368      1.00000
      6       2.8669      0.13562
      7       5.2485     -0.00000
      8       7.2503     -0.00000
      9       7.3774     -0.00000
     10       9.9304      0.00000
     11       9.9451      0.00000
     12      10.9258      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4480      1.00000
      2      -9.0631      1.00000
      3      -7.1525      1.00000
      4      -4.3364      1.00000
      5      -1.0368      1.00000
      6       2.8669      0.13563
      7       5.2485     -0.00000
      8       7.2503     -0.00000
      9       7.3774     -0.00000
     10       9.9304      0.00000
     11       9.9451      0.00000
     12      10.9060      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4480      1.00000
      2      -9.0631      1.00000
      3      -7.1525      1.00000
      4      -4.3364      1.00000
      5      -1.0368      1.00000
      6       2.8669      0.13563
      7       5.2485     -0.00000
      8       7.2503     -0.00000
      9       7.3774     -0.00000
     10       9.9304      0.00000
     11       9.9451      0.00000
     12      10.9071      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2456      1.00000
      2      -7.8556      1.00000
      3      -5.9385      1.00000
      4      -3.1099      1.00000
      5       0.1557      1.00000
      6       3.8780     -0.00000
      7       5.6132     -0.00000
      8       6.4026     -0.00000
      9       6.9748     -0.00000
     10       8.0003     -0.00000
     11       8.3913      0.00000
     12       8.5532      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2456      1.00000
      2      -7.8556      1.00000
      3      -5.9385      1.00000
      4      -3.1099      1.00000
      5       0.1557      1.00000
      6       3.8780     -0.00000
      7       5.6132     -0.00000
      8       6.4026     -0.00000
      9       6.9748     -0.00000
     10       8.0003     -0.00000
     11       8.3913      0.00000
     12       8.5532      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2456      1.00000
      2      -7.8556      1.00000
      3      -5.9385      1.00000
      4      -3.1099      1.00000
      5       0.1557      1.00000
      6       3.8780     -0.00000
      7       5.6132     -0.00000
      8       6.4026     -0.00000
      9       6.9748     -0.00000
     10       8.0003     -0.00000
     11       8.3913      0.00000
     12       8.5532      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2456      1.00000
      2      -7.8556      1.00000
      3      -5.9385      1.00000
      4      -3.1099      1.00000
      5       0.1557      1.00000
      6       3.8780     -0.00000
      7       5.6132     -0.00000
      8       6.4026     -0.00000
      9       6.9748     -0.00000
     10       8.0003     -0.00000
     11       8.3913      0.00000
     12       8.5532      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2456      1.00000
      2      -7.8556      1.00000
      3      -5.9385      1.00000
      4      -3.1099      1.00000
      5       0.1557      1.00000
      6       3.8780     -0.00000
      7       5.6132     -0.00000
      8       6.4026     -0.00000
      9       6.9748     -0.00000
     10       8.0003     -0.00000
     11       8.3913      0.00000
     12       8.5532      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2456      1.00000
      2      -7.8556      1.00000
      3      -5.9385      1.00000
      4      -3.1099      1.00000
      5       0.1557      1.00000
      6       3.8780     -0.00000
      7       5.6132     -0.00000
      8       6.4026     -0.00000
      9       6.9748     -0.00000
     10       8.0003     -0.00000
     11       8.3913      0.00000
     12       8.5532      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4373      1.00000
      2      -6.0395      1.00000
      3      -4.1183      1.00000
      4      -1.3144      1.00000
      5       1.3621      1.00000
      6       2.1562      1.00006
      7       3.1747     -0.00734
      8       4.8753     -0.00000
      9       5.6317     -0.00000
     10       7.0894     -0.00000
     11       7.4693     -0.00000
     12       8.0343     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4373      1.00000
      2      -6.0395      1.00000
      3      -4.1184      1.00000
      4      -1.3144      1.00000
      5       1.3621      1.00000
      6       2.1562      1.00006
      7       3.1747     -0.00734
      8       4.8753     -0.00000
      9       5.6317     -0.00000
     10       7.0894     -0.00000
     11       7.4693     -0.00000
     12       8.0343     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4373      1.00000
      2      -6.0395      1.00000
      3      -4.1184      1.00000
      4      -1.3144      1.00000
      5       1.3621      1.00000
      6       2.1562      1.00006
      7       3.1747     -0.00734
      8       4.8753     -0.00000
      9       5.6317     -0.00000
     10       7.0894     -0.00000
     11       7.4693     -0.00000
     12       8.0343     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4373      1.00000
      2      -6.0395      1.00000
      3      -4.1183      1.00000
      4      -1.3144      1.00000
      5       1.3621      1.00000
      6       2.1562      1.00006
      7       3.1747     -0.00734
      8       4.8753     -0.00000
      9       5.6317     -0.00000
     10       7.0894     -0.00000
     11       7.4693     -0.00000
     12       8.0343     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4373      1.00000
      2      -6.0395      1.00000
      3      -4.1184      1.00000
      4      -1.3144      1.00000
      5       1.3621      1.00000
      6       2.1562      1.00006
      7       3.1747     -0.00734
      8       4.8753     -0.00000
      9       5.6317     -0.00000
     10       7.0894     -0.00000
     11       7.4693     -0.00000
     12       8.0343     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4373      1.00000
      2      -6.0395      1.00000
      3      -4.1184      1.00000
      4      -1.3144      1.00000
      5       1.3621      1.00000
      6       2.1562      1.00006
      7       3.1747     -0.00734
      8       4.8753     -0.00000
      9       5.6317     -0.00000
     10       7.0894     -0.00000
     11       7.4693     -0.00000
     12       8.0343     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0169      1.00000
      2      -3.6175      1.00000
      3      -2.0091      1.00000
      4      -1.7736      1.00000
      5      -0.5847      1.00000
      6       1.0825      1.00000
      7       1.7253      1.00000
      8       4.1163     -0.00000
      9       4.3594     -0.00000
     10       6.5746     -0.00000
     11       7.0537     -0.00000
     12       7.8349     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0169      1.00000
      2      -3.6175      1.00000
      3      -2.0091      1.00000
      4      -1.7736      1.00000
      5      -0.5847      1.00000
      6       1.0825      1.00000
      7       1.7253      1.00000
      8       4.1163     -0.00000
      9       4.3594     -0.00000
     10       6.5746     -0.00000
     11       7.0537     -0.00000
     12       7.8349     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0169      1.00000
      2      -3.6175      1.00000
      3      -2.0091      1.00000
      4      -1.7736      1.00000
      5      -0.5847      1.00000
      6       1.0825      1.00000
      7       1.7253      1.00000
      8       4.1163     -0.00000
      9       4.3594     -0.00000
     10       6.5746     -0.00000
     11       7.0537     -0.00000
     12       7.8349     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0169      1.00000
      2      -3.6175      1.00000
      3      -2.0091      1.00000
      4      -1.7736      1.00000
      5      -0.5847      1.00000
      6       1.0825      1.00000
      7       1.7253      1.00000
      8       4.1163     -0.00000
      9       4.3594     -0.00000
     10       6.5746     -0.00000
     11       7.0537     -0.00000
     12       7.8349     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0169      1.00000
      2      -3.6175      1.00000
      3      -2.0091      1.00000
      4      -1.7736      1.00000
      5      -0.5847      1.00000
      6       1.0825      1.00000
      7       1.7253      1.00000
      8       4.1163     -0.00000
      9       4.3594     -0.00000
     10       6.5746     -0.00000
     11       7.0537     -0.00000
     12       7.8349     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0169      1.00000
      2      -3.6175      1.00000
      3      -2.0091      1.00000
      4      -1.7736      1.00000
      5      -0.5847      1.00000
      6       1.0825      1.00000
      7       1.7253      1.00000
      8       4.1163     -0.00000
      9       4.3594     -0.00000
     10       6.5746     -0.00000
     11       7.0537     -0.00000
     12       7.8349     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7390      1.00000
      2      -6.3429      1.00000
      3      -4.4209      1.00000
      4      -1.5975      1.00000
      5       1.5710      1.00000
      6       3.9907     -0.00000
      7       4.2556     -0.00000
      8       5.3168     -0.00000
      9       5.5491     -0.00000
     10       6.0193     -0.00000
     11       7.0850     -0.00000
     12       7.3786     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7390      1.00000
      2      -6.3429      1.00000
      3      -4.4209      1.00000
      4      -1.5975      1.00000
      5       1.5710      1.00000
      6       3.9907     -0.00000
      7       4.2556     -0.00000
      8       5.3168     -0.00000
      9       5.5491     -0.00000
     10       6.0193     -0.00000
     11       7.0850     -0.00000
     12       7.3786     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7390      1.00000
      2      -6.3429      1.00000
      3      -4.4209      1.00000
      4      -1.5975      1.00000
      5       1.5710      1.00000
      6       3.9907     -0.00000
      7       4.2556     -0.00000
      8       5.3168     -0.00000
      9       5.5491     -0.00000
     10       6.0193     -0.00000
     11       7.0850     -0.00000
     12       7.3786     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6221      1.00000
      2      -4.2220      1.00000
      3      -2.3158      1.00000
      4       0.1058      1.00000
      5       0.6660      1.00000
      6       1.9304      1.00000
      7       3.1642     -0.00870
      8       3.6548     -0.00000
      9       4.0093     -0.00000
     10       4.8611     -0.00000
     11       6.3522     -0.00000
     12       6.8966     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6221      1.00000
      2      -4.2220      1.00000
      3      -2.3158      1.00000
      4       0.1058      1.00000
      5       0.6660      1.00000
      6       1.9304      1.00000
      7       3.1642     -0.00870
      8       3.6548     -0.00000
      9       4.0093     -0.00000
     10       4.8611     -0.00000
     11       6.3522     -0.00000
     12       6.8966     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6221      1.00000
      2      -4.2220      1.00000
      3      -2.3158      1.00000
      4       0.1058      1.00000
      5       0.6660      1.00000
      6       1.9304      1.00000
      7       3.1642     -0.00870
      8       3.6548     -0.00000
      9       4.0093     -0.00000
     10       4.8611     -0.00000
     11       6.3522     -0.00000
     12       6.8966     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6221      1.00000
      2      -4.2220      1.00000
      3      -2.3158      1.00000
      4       0.1058      1.00000
      5       0.6660      1.00000
      6       1.9304      1.00000
      7       3.1642     -0.00870
      8       3.6548     -0.00000
      9       4.0093     -0.00000
     10       4.8611     -0.00000
     11       6.3522     -0.00000
     12       6.8966     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6221      1.00000
      2      -4.2220      1.00000
      3      -2.3158      1.00000
      4       0.1058      1.00000
      5       0.6660      1.00000
      6       1.9304      1.00000
      7       3.1642     -0.00870
      8       3.6548     -0.00000
      9       4.0093     -0.00000
     10       4.8611     -0.00000
     11       6.3522     -0.00000
     12       6.8966     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6221      1.00000
      2      -4.2220      1.00000
      3      -2.3158      1.00000
      4       0.1058      1.00000
      5       0.6660      1.00000
      6       1.9304      1.00000
      7       3.1642     -0.00870
      8       3.6548     -0.00000
      9       4.0093     -0.00000
     10       4.8611     -0.00000
     11       6.3522     -0.00000
     12       6.8966     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9120      1.00000
      2      -2.8873      1.00000
      3      -1.5459      1.00000
      4      -1.5349      1.00000
      5       0.0356      1.00000
      6       0.9001      1.00000
      7       2.6916      0.80291
      8       2.9915     -0.03302
      9       3.8530     -0.00000
     10       4.7985     -0.00000
     11       6.1609     -0.00000
     12       6.4474     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9120      1.00000
      2      -2.8873      1.00000
      3      -1.5459      1.00000
      4      -1.5349      1.00000
      5       0.0356      1.00000
      6       0.9001      1.00000
      7       2.6916      0.80290
      8       2.9915     -0.03302
      9       3.8530     -0.00000
     10       4.7985     -0.00000
     11       6.1609     -0.00000
     12       6.4474     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9120      1.00000
      2      -2.8873      1.00000
      3      -1.5459      1.00000
      4      -1.5349      1.00000
      5       0.0356      1.00000
      6       0.9001      1.00000
      7       2.6916      0.80290
      8       2.9915     -0.03302
      9       3.8530     -0.00000
     10       4.7985     -0.00000
     11       6.1609     -0.00000
     12       6.4474     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1993      1.00000
      2      -1.8197      1.00000
      3      -0.2321      1.00000
      4      -0.2088      1.00000
      5      -0.0785      1.00000
      6       1.0188      1.00000
      7       1.3012      1.00000
      8       2.4391      1.02063
      9       3.6763     -0.00000
     10       3.7980     -0.00000
     11       5.9664     -0.00000
     12       6.1870     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1993      1.00000
      2      -1.8197      1.00000
      3      -0.2321      1.00000
      4      -0.2088      1.00000
      5      -0.0785      1.00000
      6       1.0188      1.00000
      7       1.3012      1.00000
      8       2.4391      1.02063
      9       3.6763     -0.00000
     10       3.7980     -0.00000
     11       5.9660     -0.00000
     12       6.1837     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1993      1.00000
      2      -1.8197      1.00000
      3      -0.2321      1.00000
      4      -0.2088      1.00000
      5      -0.0785      1.00000
      6       1.0188      1.00000
      7       1.3012      1.00000
      8       2.4391      1.02063
      9       3.6763     -0.00000
     10       3.7980     -0.00000
     11       5.9659     -0.00000
     12       6.1869     -0.00000
 Fermi energy:         2.7707760608

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3488      1.00000
      2      -9.9674      1.00000
      3      -8.0622      1.00000
      4      -5.2622      1.00000
      5      -1.9446      1.00000
      6       1.9904      1.00000
      7       4.4894     -0.00000
      8       6.5235     -0.00000
      9       6.6734     -0.00000
     10      10.8226      0.00000
     11      10.8454      0.00000
     12      15.5819      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0486      1.00000
      2      -9.6661      1.00000
      3      -7.7590      1.00000
      4      -4.9530      1.00000
      5      -1.6410      1.00000
      6       2.2910      1.00188
      7       4.7461     -0.00000
      8       6.7727     -0.00000
      9       6.9176     -0.00000
     10      10.9594      0.00000
     11      11.0635      0.00000
     12      11.9835      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0486      1.00000
      2      -9.6661      1.00000
      3      -7.7590      1.00000
      4      -4.9530      1.00000
      5      -1.6410      1.00000
      6       2.2910      1.00188
      7       4.7461     -0.00000
      8       6.7727     -0.00000
      9       6.9176     -0.00000
     10      10.9594      0.00000
     11      11.0635      0.00000
     12      11.9835      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0486      1.00000
      2      -9.6661      1.00000
      3      -7.7590      1.00000
      4      -4.9530      1.00000
      5      -1.6410      1.00000
      6       2.2910      1.00188
      7       4.7461     -0.00000
      8       6.7727     -0.00000
      9       6.9176     -0.00000
     10      10.9594      0.00000
     11      11.0635      0.00000
     12      11.9835      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1476      1.00000
      2      -8.7615      1.00000
      3      -6.8491      1.00000
      4      -4.0290      1.00000
      5      -0.7364      1.00000
      6       3.1392     -0.01256
      7       5.4825     -0.00000
      8       7.2173     -0.00000
      9       7.5755     -0.00000
     10       8.0928     -0.00000
     11       8.8113      0.00000
     12      10.4121      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1476      1.00000
      2      -8.7615      1.00000
      3      -6.8491      1.00000
      4      -4.0290      1.00000
      5      -0.7364      1.00000
      6       3.1392     -0.01256
      7       5.4825     -0.00000
      8       7.2173     -0.00000
      9       7.5755     -0.00000
     10       8.0928     -0.00000
     11       8.8113      0.00000
     12      10.4121      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1476      1.00000
      2      -8.7615      1.00000
      3      -6.8491      1.00000
      4      -4.0290      1.00000
      5      -0.7364      1.00000
      6       3.1392     -0.01256
      7       5.4825     -0.00000
      8       7.2173     -0.00000
      9       7.5755     -0.00000
     10       8.0928     -0.00000
     11       8.8113      0.00000
     12      10.4121      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6436      1.00000
      2      -7.2507      1.00000
      3      -5.3313      1.00000
      4      -2.5038      1.00000
      5       0.7225      1.00000
      6       3.2688     -0.00117
      7       4.5407     -0.00000
      8       5.0362     -0.00000
      9       6.4430     -0.00000
     10       6.9304     -0.00000
     11       8.7102      0.00000
     12       9.0577      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6436      1.00000
      2      -7.2507      1.00000
      3      -5.3313      1.00000
      4      -2.5038      1.00000
      5       0.7225      1.00000
      6       3.2688     -0.00117
      7       4.5407     -0.00000
      8       5.0362     -0.00000
      9       6.4430     -0.00000
     10       6.9304     -0.00000
     11       8.7077      0.00000
     12       9.0607      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6436      1.00000
      2      -7.2507      1.00000
      3      -5.3313      1.00000
      4      -2.5038      1.00000
      5       0.7225      1.00000
      6       3.2688     -0.00117
      7       4.5407     -0.00000
      8       5.0362     -0.00000
      9       6.4430     -0.00000
     10       6.9304     -0.00000
     11       8.7128      0.00000
     12       9.0676      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5307      1.00000
      2      -5.1293      1.00000
      3      -3.2163      1.00000
      4      -0.7619      1.00000
      5      -0.2151      1.00000
      6       1.1006      1.00000
      7       2.8584      0.16409
      8       3.0616     -0.02930
      9       5.5383     -0.00000
     10       6.5154     -0.00000
     11       8.2691      0.00000
     12       8.7047      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5307      1.00000
      2      -5.1293      1.00000
      3      -3.2163      1.00000
      4      -0.7619      1.00000
      5      -0.2151      1.00000
      6       1.1006      1.00000
      7       2.8584      0.16410
      8       3.0616     -0.02930
      9       5.5383     -0.00000
     10       6.5154     -0.00000
     11       8.2695      0.00000
     12       8.9179      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5307      1.00000
      2      -5.1293      1.00000
      3      -3.2163      1.00000
      4      -0.7619      1.00000
      5      -0.2151      1.00000
      6       1.1006      1.00000
      7       2.8584      0.16410
      8       3.0616     -0.02930
      9       5.5383     -0.00000
     10       6.5154     -0.00000
     11       8.2693      0.00000
     12       8.7378      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8155      1.00000
      2      -3.7995      1.00000
      3      -2.4498      1.00000
      4      -2.4162      1.00000
      5      -0.8239      1.00000
      6       0.0207      1.00000
      7       2.3714      1.00819
      8       2.6299      0.95761
      9       5.2636     -0.00000
     10       5.6583     -0.00000
     11       8.4359      0.00000
     12       9.0042      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8155      1.00000
      2      -3.7995      1.00000
      3      -2.4498      1.00000
      4      -2.4162      1.00000
      5      -0.8239      1.00000
      6       0.0207      1.00000
      7       2.3714      1.00819
      8       2.6299      0.95759
      9       5.2636     -0.00000
     10       5.6583     -0.00000
     11       8.4359      0.00000
     12       9.4329      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8155      1.00000
      2      -3.7995      1.00000
      3      -2.4498      1.00000
      4      -2.4162      1.00000
      5      -0.8239      1.00000
      6       0.0207      1.00000
      7       2.3714      1.00819
      8       2.6299      0.95760
      9       5.2636     -0.00000
     10       5.6583     -0.00000
     11       8.4359      0.00000
     12       9.1788      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4480      1.00000
      2      -9.0631      1.00000
      3      -7.1525      1.00000
      4      -4.3364      1.00000
      5      -1.0368      1.00000
      6       2.8669      0.13562
      7       5.2485     -0.00000
      8       7.2504     -0.00000
      9       7.3774     -0.00000
     10       9.9304      0.00000
     11       9.9451      0.00000
     12      10.9000      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4480      1.00000
      2      -9.0631      1.00000
      3      -7.1525      1.00000
      4      -4.3364      1.00000
      5      -1.0368      1.00000
      6       2.8669      0.13562
      7       5.2485     -0.00000
      8       7.2504     -0.00000
      9       7.3774     -0.00000
     10       9.9304      0.00000
     11       9.9451      0.00000
     12      10.8915      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4480      1.00000
      2      -9.0631      1.00000
      3      -7.1525      1.00000
      4      -4.3364      1.00000
      5      -1.0368      1.00000
      6       2.8669      0.13562
      7       5.2485     -0.00000
      8       7.2504     -0.00000
      9       7.3774     -0.00000
     10       9.9304      0.00000
     11       9.9451      0.00000
     12      10.8945      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2456      1.00000
      2      -7.8556      1.00000
      3      -5.9385      1.00000
      4      -3.1099      1.00000
      5       0.1557      1.00000
      6       3.8780     -0.00000
      7       5.6132     -0.00000
      8       6.4026     -0.00000
      9       6.9748     -0.00000
     10       8.0003     -0.00000
     11       8.3927      0.00000
     12       8.5538      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2456      1.00000
      2      -7.8556      1.00000
      3      -5.9385      1.00000
      4      -3.1099      1.00000
      5       0.1557      1.00000
      6       3.8780     -0.00000
      7       5.6132     -0.00000
      8       6.4026     -0.00000
      9       6.9748     -0.00000
     10       8.0003     -0.00000
     11       8.3927      0.00000
     12       8.5538      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2456      1.00000
      2      -7.8556      1.00000
      3      -5.9385      1.00000
      4      -3.1099      1.00000
      5       0.1557      1.00000
      6       3.8780     -0.00000
      7       5.6132     -0.00000
      8       6.4026     -0.00000
      9       6.9748     -0.00000
     10       8.0003     -0.00000
     11       8.3927      0.00000
     12       8.5538      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2456      1.00000
      2      -7.8556      1.00000
      3      -5.9385      1.00000
      4      -3.1099      1.00000
      5       0.1557      1.00000
      6       3.8780     -0.00000
      7       5.6132     -0.00000
      8       6.4026     -0.00000
      9       6.9748     -0.00000
     10       8.0003     -0.00000
     11       8.3927      0.00000
     12       8.5538      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2456      1.00000
      2      -7.8556      1.00000
      3      -5.9385      1.00000
      4      -3.1099      1.00000
      5       0.1557      1.00000
      6       3.8780     -0.00000
      7       5.6132     -0.00000
      8       6.4026     -0.00000
      9       6.9748     -0.00000
     10       8.0003     -0.00000
     11       8.3927      0.00000
     12       8.5538      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2456      1.00000
      2      -7.8556      1.00000
      3      -5.9385      1.00000
      4      -3.1099      1.00000
      5       0.1557      1.00000
      6       3.8780     -0.00000
      7       5.6132     -0.00000
      8       6.4026     -0.00000
      9       6.9748     -0.00000
     10       8.0003     -0.00000
     11       8.3927      0.00000
     12       8.5538      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4373      1.00000
      2      -6.0395      1.00000
      3      -4.1184      1.00000
      4      -1.3144      1.00000
      5       1.3621      1.00000
      6       2.1562      1.00006
      7       3.1747     -0.00734
      8       4.8753     -0.00000
      9       5.6317     -0.00000
     10       7.0894     -0.00000
     11       7.4693     -0.00000
     12       8.0343     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4373      1.00000
      2      -6.0395      1.00000
      3      -4.1184      1.00000
      4      -1.3144      1.00000
      5       1.3621      1.00000
      6       2.1562      1.00006
      7       3.1747     -0.00734
      8       4.8753     -0.00000
      9       5.6317     -0.00000
     10       7.0894     -0.00000
     11       7.4693     -0.00000
     12       8.0343     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4373      1.00000
      2      -6.0395      1.00000
      3      -4.1184      1.00000
      4      -1.3144      1.00000
      5       1.3621      1.00000
      6       2.1562      1.00006
      7       3.1747     -0.00734
      8       4.8753     -0.00000
      9       5.6317     -0.00000
     10       7.0894     -0.00000
     11       7.4693     -0.00000
     12       8.0343     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4373      1.00000
      2      -6.0395      1.00000
      3      -4.1184      1.00000
      4      -1.3144      1.00000
      5       1.3621      1.00000
      6       2.1562      1.00006
      7       3.1747     -0.00734
      8       4.8753     -0.00000
      9       5.6317     -0.00000
     10       7.0894     -0.00000
     11       7.4693     -0.00000
     12       8.0343     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4373      1.00000
      2      -6.0395      1.00000
      3      -4.1184      1.00000
      4      -1.3144      1.00000
      5       1.3621      1.00000
      6       2.1562      1.00006
      7       3.1747     -0.00734
      8       4.8753     -0.00000
      9       5.6317     -0.00000
     10       7.0894     -0.00000
     11       7.4693     -0.00000
     12       8.0343     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4373      1.00000
      2      -6.0395      1.00000
      3      -4.1184      1.00000
      4      -1.3144      1.00000
      5       1.3621      1.00000
      6       2.1562      1.00006
      7       3.1747     -0.00734
      8       4.8753     -0.00000
      9       5.6317     -0.00000
     10       7.0894     -0.00000
     11       7.4693     -0.00000
     12       8.0343     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0169      1.00000
      2      -3.6175      1.00000
      3      -2.0091      1.00000
      4      -1.7736      1.00000
      5      -0.5847      1.00000
      6       1.0825      1.00000
      7       1.7253      1.00000
      8       4.1163     -0.00000
      9       4.3594     -0.00000
     10       6.5747     -0.00000
     11       7.0537     -0.00000
     12       7.8349     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0169      1.00000
      2      -3.6175      1.00000
      3      -2.0091      1.00000
      4      -1.7736      1.00000
      5      -0.5847      1.00000
      6       1.0825      1.00000
      7       1.7253      1.00000
      8       4.1163     -0.00000
      9       4.3594     -0.00000
     10       6.5747     -0.00000
     11       7.0537     -0.00000
     12       7.8349     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0169      1.00000
      2      -3.6175      1.00000
      3      -2.0091      1.00000
      4      -1.7736      1.00000
      5      -0.5847      1.00000
      6       1.0825      1.00000
      7       1.7253      1.00000
      8       4.1163     -0.00000
      9       4.3594     -0.00000
     10       6.5746     -0.00000
     11       7.0537     -0.00000
     12       7.8349     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0169      1.00000
      2      -3.6175      1.00000
      3      -2.0091      1.00000
      4      -1.7736      1.00000
      5      -0.5847      1.00000
      6       1.0825      1.00000
      7       1.7253      1.00000
      8       4.1163     -0.00000
      9       4.3594     -0.00000
     10       6.5747     -0.00000
     11       7.0537     -0.00000
     12       7.8349     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0169      1.00000
      2      -3.6175      1.00000
      3      -2.0091      1.00000
      4      -1.7736      1.00000
      5      -0.5847      1.00000
      6       1.0825      1.00000
      7       1.7253      1.00000
      8       4.1163     -0.00000
      9       4.3594     -0.00000
     10       6.5746     -0.00000
     11       7.0537     -0.00000
     12       7.8349     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0169      1.00000
      2      -3.6175      1.00000
      3      -2.0091      1.00000
      4      -1.7736      1.00000
      5      -0.5847      1.00000
      6       1.0825      1.00000
      7       1.7253      1.00000
      8       4.1163     -0.00000
      9       4.3594     -0.00000
     10       6.5747     -0.00000
     11       7.0537     -0.00000
     12       7.8349     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7390      1.00000
      2      -6.3429      1.00000
      3      -4.4209      1.00000
      4      -1.5975      1.00000
      5       1.5710      1.00000
      6       3.9907     -0.00000
      7       4.2556     -0.00000
      8       5.3168     -0.00000
      9       5.5491     -0.00000
     10       6.0193     -0.00000
     11       7.0850     -0.00000
     12       7.3786     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7390      1.00000
      2      -6.3429      1.00000
      3      -4.4209      1.00000
      4      -1.5975      1.00000
      5       1.5710      1.00000
      6       3.9907     -0.00000
      7       4.2556     -0.00000
      8       5.3168     -0.00000
      9       5.5491     -0.00000
     10       6.0193     -0.00000
     11       7.0850     -0.00000
     12       7.3786     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7390      1.00000
      2      -6.3429      1.00000
      3      -4.4209      1.00000
      4      -1.5975      1.00000
      5       1.5710      1.00000
      6       3.9907     -0.00000
      7       4.2556     -0.00000
      8       5.3168     -0.00000
      9       5.5491     -0.00000
     10       6.0193     -0.00000
     11       7.0850     -0.00000
     12       7.3786     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6221      1.00000
      2      -4.2221      1.00000
      3      -2.3158      1.00000
      4       0.1058      1.00000
      5       0.6660      1.00000
      6       1.9304      1.00000
      7       3.1642     -0.00870
      8       3.6548     -0.00000
      9       4.0093     -0.00000
     10       4.8611     -0.00000
     11       6.3522     -0.00000
     12       6.8966     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6221      1.00000
      2      -4.2221      1.00000
      3      -2.3158      1.00000
      4       0.1058      1.00000
      5       0.6660      1.00000
      6       1.9304      1.00000
      7       3.1642     -0.00870
      8       3.6548     -0.00000
      9       4.0093     -0.00000
     10       4.8611     -0.00000
     11       6.3522     -0.00000
     12       6.8966     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6221      1.00000
      2      -4.2221      1.00000
      3      -2.3158      1.00000
      4       0.1058      1.00000
      5       0.6660      1.00000
      6       1.9304      1.00000
      7       3.1642     -0.00870
      8       3.6548     -0.00000
      9       4.0093     -0.00000
     10       4.8611     -0.00000
     11       6.3522     -0.00000
     12       6.8966     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6221      1.00000
      2      -4.2221      1.00000
      3      -2.3158      1.00000
      4       0.1058      1.00000
      5       0.6660      1.00000
      6       1.9304      1.00000
      7       3.1642     -0.00870
      8       3.6548     -0.00000
      9       4.0093     -0.00000
     10       4.8611     -0.00000
     11       6.3522     -0.00000
     12       6.8966     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6221      1.00000
      2      -4.2221      1.00000
      3      -2.3158      1.00000
      4       0.1058      1.00000
      5       0.6660      1.00000
      6       1.9304      1.00000
      7       3.1642     -0.00870
      8       3.6548     -0.00000
      9       4.0093     -0.00000
     10       4.8611     -0.00000
     11       6.3522     -0.00000
     12       6.8966     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6221      1.00000
      2      -4.2221      1.00000
      3      -2.3158      1.00000
      4       0.1058      1.00000
      5       0.6660      1.00000
      6       1.9304      1.00000
      7       3.1642     -0.00870
      8       3.6548     -0.00000
      9       4.0093     -0.00000
     10       4.8611     -0.00000
     11       6.3522     -0.00000
     12       6.8966     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9120      1.00000
      2      -2.8873      1.00000
      3      -1.5459      1.00000
      4      -1.5349      1.00000
      5       0.0356      1.00000
      6       0.9001      1.00000
      7       2.6916      0.80286
      8       2.9915     -0.03302
      9       3.8530     -0.00000
     10       4.7985     -0.00000
     11       6.1609     -0.00000
     12       6.4474     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9120      1.00000
      2      -2.8873      1.00000
      3      -1.5459      1.00000
      4      -1.5349      1.00000
      5       0.0356      1.00000
      6       0.9001      1.00000
      7       2.6916      0.80288
      8       2.9915     -0.03302
      9       3.8530     -0.00000
     10       4.7985     -0.00000
     11       6.1609     -0.00000
     12       6.4474     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9120      1.00000
      2      -2.8873      1.00000
      3      -1.5459      1.00000
      4      -1.5349      1.00000
      5       0.0356      1.00000
      6       0.9001      1.00000
      7       2.6916      0.80291
      8       2.9915     -0.03302
      9       3.8530     -0.00000
     10       4.7985     -0.00000
     11       6.1609     -0.00000
     12       6.4474     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1993      1.00000
      2      -1.8197      1.00000
      3      -0.2321      1.00000
      4      -0.2088      1.00000
      5      -0.0785      1.00000
      6       1.0188      1.00000
      7       1.3012      1.00000
      8       2.4391      1.02063
      9       3.6763     -0.00000
     10       3.7980     -0.00000
     11       5.9661     -0.00000
     12       6.1871     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1993      1.00000
      2      -1.8197      1.00000
      3      -0.2321      1.00000
      4      -0.2088      1.00000
      5      -0.0785      1.00000
      6       1.0188      1.00000
      7       1.3012      1.00000
      8       2.4391      1.02063
      9       3.6763     -0.00000
     10       3.7980     -0.00000
     11       5.9661     -0.00000
     12       6.1872     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1993      1.00000
      2      -1.8197      1.00000
      3      -0.2321      1.00000
      4      -0.2088      1.00000
      5      -0.0785      1.00000
      6       1.0188      1.00000
      7       1.3012      1.00000
      8       2.4391      1.02063
      9       3.6763     -0.00000
     10       3.7980     -0.00000
     11       5.9661     -0.00000
     12       6.1869     -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   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000  -0.000  15.781  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 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   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.773   0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000   0.000  15.781  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
116.464 -62.199   0.000  -0.199   0.000  -0.000  -0.002  -0.000
-62.199  33.219  -0.000   0.098  -0.000   0.000   0.003   0.000
  0.000  -0.000   2.094  -0.000  -0.000  -0.325   0.000   0.000
 -0.199   0.098  -0.000   1.618   0.000   0.000  -0.249  -0.000
  0.000  -0.000  -0.000   0.000   2.094   0.000  -0.000  -0.325
 -0.000   0.000  -0.325   0.000   0.000   0.050  -0.000  -0.000
 -0.002   0.003   0.000  -0.249  -0.000  -0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.325  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    114.2241: real time    115.0813
    FORNL :  cpu time      0.3486: real time      0.3535
    FORCOR:  cpu time      1.8728: real time      1.8842
    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
 -----------------------------------------------------------------------------------------------
   0.332E-05 0.112E-05 0.155E+03   0.415E-13 0.265E-13 -.154E+03   -.338E-05 -.706E-06 -.944E+00
   -.288E-05 -.574E-06 0.522E+02   -.142E-12 -.782E-13 -.525E+02   0.304E-05 0.339E-06 0.227E+00
   -.123E-04 -.345E-05 -.527E+02   0.146E-12 0.810E-13 0.529E+02   0.144E-04 0.327E-05 -.167E+00
   0.313E-05 0.676E-06 -.154E+03   -.444E-13 -.245E-13 0.153E+03   -.238E-05 -.112E-05 0.863E+00
 -----------------------------------------------------------------------------------------------
   -.843E-05 -.192E-05 0.117E-01   0.721E-15 0.484E-14 0.000E+00   0.117E-04 0.178E-05 -.200E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000001     -0.058364
      1.42873      0.82488      2.36710        -0.000001     -0.000000     -0.009565
      2.85746      1.64976      4.66652         0.000001     -0.000000      0.046143
      0.00000      0.00000      7.04924         0.000000     -0.000000      0.021787
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000000     -0.009196


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97899457 eV

  energy  without entropy=      -10.98037582  energy(sigma->0) =      -10.97945499
 
 d Force = 0.9586448E-03[ 0.884E-03, 0.103E-02]  d Energy = 0.9975138E-03-0.389E-04
 d Force = 0.3007094E+01[ 0.300E+01, 0.301E+01]  d Ewald  = 0.3007095E+01-0.287E-06


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


    POTLOK:  cpu time      1.8839: real time      1.8955


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.130E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.4236
 eigenvalue spectrum of G is  7.4236


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


    WAVPRE:  cpu time      0.0054: real time      0.0722
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0407: real time      0.0409
    POTLOK:  cpu time      1.8836: real time      1.8962
    EDDIAG:  cpu time    154.8116: real time    156.1032
    CHARGE:  cpu time      0.1563: real time      0.1577
 writing wavefunctions
     LOOP+:  cpu time   2472.4357: real time   2494.5078


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


    POTLOK:  cpu time      0.6444: real time      0.6500
    SETDIJ:  cpu time      1.2317: real time      1.2376
    TRIAL :  cpu time    154.8907: real time    156.2215
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    156.9301: real time    158.2745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6274332E-02  (-0.2550068E-02)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0019635 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -504.77028155
  -exchange      EXHF   =        26.44843029
  -V(xc)+E(xc)   XCENC  =       -66.90635098
  PAW double counting   =     81586.78572642   -81506.01930577
  entropy T*S    EENTRO =         0.00257944
  eigenvalues    EBANDS =       -35.53606166
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97271448 eV

  energy without entropy =      -10.97529392  energy(sigma->0) =      -10.97357430
  exchange ACFDT corr.  =        -0.00057798  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2413: real time      1.2470
    TRIAL :  cpu time    155.3087: real time    156.6537
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1568: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    157.3529: real time    158.7109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2009493E-02  (-0.1863269E-02)
 number of electron      12.0000000 magnetization       0.0000007
 augmentation part       -0.0019418 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -505.30521859
  -exchange      EXHF   =        26.45278909
  -V(xc)+E(xc)   XCENC  =       -66.90486650
  PAW double counting   =     81586.73410647   -81505.96783369
  entropy T*S    EENTRO =         0.00273411
  eigenvalues    EBANDS =       -35.00907783
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97472398 eV

  energy without entropy =      -10.97745809  energy(sigma->0) =      -10.97563535
  exchange ACFDT corr.  =        -0.00044395  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2388: real time      1.2445
    TRIAL :  cpu time    155.0038: real time    156.3397
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1564: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.0444: real time    158.3932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1440385E-02  (-0.1113313E-02)
 number of electron      12.0000000 magnetization       0.0000009
 augmentation part       -0.0019168 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -505.68156411
  -exchange      EXHF   =        26.45640059
  -V(xc)+E(xc)   XCENC  =       -66.90361107
  PAW double counting   =     81598.15639164   -81517.39022149
  entropy T*S    EENTRO =         0.00270115
  eigenvalues    EBANDS =       -34.63909167
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97616436 eV

  energy without entropy =      -10.97886551  energy(sigma->0) =      -10.97706474
  exchange ACFDT corr.  =        -0.00035912  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6488
    SETDIJ:  cpu time      1.2405: real time      1.2462
    TRIAL :  cpu time    154.9817: real time    156.3120
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1560: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    157.0238: real time    158.3672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8678360E-03  (-0.6364763E-03)
 number of electron      12.0000000 magnetization       0.0000012
 augmentation part       -0.0018919 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -505.70286057
  -exchange      EXHF   =        26.45753654
  -V(xc)+E(xc)   XCENC  =       -66.90320125
  PAW double counting   =     81618.07051978   -81537.30424595
  entropy T*S    EENTRO =         0.00259197
  eigenvalues    EBANDS =       -34.62027953
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97703220 eV

  energy without entropy =      -10.97962417  energy(sigma->0) =      -10.97789619
  exchange ACFDT corr.  =        -0.00034222  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2386: real time      1.2442
    TRIAL :  cpu time    154.9374: real time    156.2757
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    156.9773: real time    158.3287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4950007E-03  (-0.3514872E-03)
 number of electron      12.0000000 magnetization       0.0000013
 augmentation part       -0.0018703 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -505.55490980
  -exchange      EXHF   =        26.45707407
  -V(xc)+E(xc)   XCENC  =       -66.90335265
  PAW double counting   =     81639.04593024   -81558.27958416
  entropy T*S    EENTRO =         0.00252411
  eigenvalues    EBANDS =       -34.76807451
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97752720 eV

  energy without entropy =      -10.98005131  energy(sigma->0) =      -10.97836857
  exchange ACFDT corr.  =        -0.00040969  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2404: real time      1.2461
    TRIAL :  cpu time    154.9191: real time    156.2506
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    156.9610: real time    158.3055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2744721E-03  (-0.2079728E-03)
 number of electron      12.0000000 magnetization       0.0000013
 augmentation part       -0.0018532 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -505.46007109
  -exchange      EXHF   =        26.45640145
  -V(xc)+E(xc)   XCENC  =       -66.90359215
  PAW double counting   =     81654.52098150   -81573.75449798
  entropy T*S    EENTRO =         0.00251702
  eigenvalues    EBANDS =       -34.86234515
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97780167 eV

  energy without entropy =      -10.98031869  energy(sigma->0) =      -10.97864068
  exchange ACFDT corr.  =        -0.00044207  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2364: real time      1.2427
    TRIAL :  cpu time    154.8852: real time    156.2125
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1569: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    156.9244: real time    158.2651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1660482E-03  (-0.1180773E-03)
 number of electron      12.0000000 magnetization       0.0000012
 augmentation part       -0.0018420 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -505.46753788
  -exchange      EXHF   =        26.45610650
  -V(xc)+E(xc)   XCENC  =       -66.90371429
  PAW double counting   =     81665.15900186   -81584.39252744
  entropy T*S    EENTRO =         0.00252787
  eigenvalues    EBANDS =       -34.85461112
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97796772 eV

  energy without entropy =      -10.98049559  energy(sigma->0) =      -10.97881034
  exchange ACFDT corr.  =        -0.00044493  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6482
    SETDIJ:  cpu time      1.2401: real time      1.2457
    TRIAL :  cpu time    154.8785: real time    156.2055
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    156.9191: real time    158.2590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9144573E-04  (-0.6432061E-04)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0018351 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -505.50398808
  -exchange      EXHF   =        26.45606365
  -V(xc)+E(xc)   XCENC  =       -66.90375273
  PAW double counting   =     81672.56088961   -81591.79445482
  entropy T*S    EENTRO =         0.00252370
  eigenvalues    EBANDS =       -34.81814230
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97805916 eV

  energy without entropy =      -10.98058286  energy(sigma->0) =      -10.97890040
  exchange ACFDT corr.  =        -0.00043915  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6486
    SETDIJ:  cpu time      1.2377: real time      1.2435
    TRIAL :  cpu time    154.7738: real time    156.1072
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    156.8131: real time    158.1597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5403020E-04  (-0.4412577E-04)
 number of electron      12.0000000 magnetization       0.0000009
 augmentation part       -0.0018298 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -505.51085181
  -exchange      EXHF   =        26.45604664
  -V(xc)+E(xc)   XCENC  =       -66.90378020
  PAW double counting   =     81679.59337616   -81598.82694176
  entropy T*S    EENTRO =         0.00250616
  eigenvalues    EBANDS =       -34.81128355
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97811320 eV

  energy without entropy =      -10.98061936  energy(sigma->0) =      -10.97894858
  exchange ACFDT corr.  =        -0.00043955  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2368: real time      1.2426
    TRIAL :  cpu time    155.1146: real time    156.4451
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.1527: real time    158.4962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3715088E-04  (-0.2691224E-04)
 number of electron      12.0000000 magnetization       0.0000007
 augmentation part       -0.0018246 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -505.49203655
  -exchange      EXHF   =        26.45600753
  -V(xc)+E(xc)   XCENC  =       -66.90380912
  PAW double counting   =     81687.87366723   -81607.10725141
  entropy T*S    EENTRO =         0.00249189
  eigenvalues    EBANDS =       -34.83003182
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97815035 eV

  energy without entropy =      -10.98064224  energy(sigma->0) =      -10.97898098
  exchange ACFDT corr.  =        -0.00044559  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2395: real time      1.2454
    TRIAL :  cpu time    154.8896: real time    156.2199
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1559: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    156.9304: real time    158.2739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2243461E-04  (-0.1547692E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0018191 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -505.47723637
  -exchange      EXHF   =        26.45601765
  -V(xc)+E(xc)   XCENC  =       -66.90381456
  PAW double counting   =     81696.92486211   -81616.15844981
  entropy T*S    EENTRO =         0.00248909
  eigenvalues    EBANDS =       -34.84484133
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97817278 eV

  energy without entropy =      -10.98066187  energy(sigma->0) =      -10.97900248
  exchange ACFDT corr.  =        -0.00044997  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2388: real time      1.2445
    TRIAL :  cpu time    154.8645: real time    156.1889
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    156.9049: real time    158.2424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294867E-04  (-0.9099069E-05)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0018137 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -505.47998309
  -exchange      EXHF   =        26.45610133
  -V(xc)+E(xc)   XCENC  =       -66.90378923
  PAW double counting   =     81706.37416482   -81625.60778322
  entropy T*S    EENTRO =         0.00249310
  eigenvalues    EBANDS =       -34.84218305
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97818573 eV

  energy without entropy =      -10.98067883  energy(sigma->0) =      -10.97901676
  exchange ACFDT corr.  =        -0.00044926  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2387: real time      1.2446
    TRIAL :  cpu time    154.7680: real time    156.1037
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    154.7509: real time    156.0387
    CHARGE:  cpu time      0.1558: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    311.5588: real time    314.1954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7668554E-05  (-0.5380598E-05)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0018089 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.11336448
  -Hartree energ DENC   =      -505.49207622
  -exchange      EXHF   =        26.45625104
  -V(xc)+E(xc)   XCENC  =       -66.90375493
  PAW double counting   =     81715.22475443   -81634.45835968
  entropy T*S    EENTRO =         0.00249574
  eigenvalues    EBANDS =       -34.83024858
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97819340 eV

  energy without entropy =      -10.98068914  energy(sigma->0) =      -10.97902531
  exchange ACFDT corr.  =        -0.00044576  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9859


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4760       2 -70.3798       3 -70.3820       4 -70.4831
 
 
 
 E-fermi :   2.7723     XC(G=0):  -4.7863     alpha+bet : -8.1680

 Fermi energy:         2.7722844768

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3636      1.00000
      2      -9.9809      1.00000
      3      -8.0628      1.00000
      4      -5.2498      1.00000
      5      -1.9399      1.00000
      6       2.0121      1.00000
      7       4.4995     -0.00000
      8       6.5259     -0.00000
      9       6.6866     -0.00000
     10      10.8322      0.00000
     11      10.8492      0.00000
     12      15.5351      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0634      1.00000
      2      -9.6796      1.00000
      3      -7.7596      1.00000
      4      -4.9407      1.00000
      5      -1.6365      1.00000
      6       2.3123      1.00263
      7       4.7560     -0.00000
      8       6.7750     -0.00000
      9       6.9306     -0.00000
     10      10.9652      0.00000
     11      11.0676      0.00000
     12      11.9731      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0634      1.00000
      2      -9.6796      1.00000
      3      -7.7596      1.00000
      4      -4.9407      1.00000
      5      -1.6365      1.00000
      6       2.3123      1.00263
      7       4.7560     -0.00000
      8       6.7750     -0.00000
      9       6.9306     -0.00000
     10      10.9652      0.00000
     11      11.0676      0.00000
     12      11.9731      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0634      1.00000
      2      -9.6796      1.00000
      3      -7.7596      1.00000
      4      -4.9407      1.00000
      5      -1.6365      1.00000
      6       2.3123      1.00263
      7       4.7560     -0.00000
      8       6.7750     -0.00000
      9       6.9306     -0.00000
     10      10.9652      0.00000
     11      11.0676      0.00000
     12      11.9731      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1626      1.00000
      2      -8.7752      1.00000
      3      -6.8500      1.00000
      4      -4.0170      1.00000
      5      -0.7323      1.00000
      6       3.1585     -0.01008
      7       5.4915     -0.00000
      8       7.2125     -0.00000
      9       7.5814     -0.00000
     10       8.0936     -0.00000
     11       8.7983      0.00000
     12      10.4113      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1626      1.00000
      2      -8.7752      1.00000
      3      -6.8500      1.00000
      4      -4.0170      1.00000
      5      -0.7323      1.00000
      6       3.1585     -0.01008
      7       5.4915     -0.00000
      8       7.2125     -0.00000
      9       7.5814     -0.00000
     10       8.0936     -0.00000
     11       8.7983      0.00000
     12      10.4113      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1626      1.00000
      2      -8.7752      1.00000
      3      -6.8500      1.00000
      4      -4.0170      1.00000
      5      -0.7323      1.00000
      6       3.1585     -0.01008
      7       5.4915     -0.00000
      8       7.2125     -0.00000
      9       7.5814     -0.00000
     10       8.0936     -0.00000
     11       8.7983      0.00000
     12      10.4113      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6588      1.00000
      2      -7.2647      1.00000
      3      -5.3326      1.00000
      4      -2.4923      1.00000
      5       0.7254      1.00000
      6       3.2575     -0.00161
      7       4.5399     -0.00000
      8       5.0386     -0.00000
      9       6.4438     -0.00000
     10       6.9365     -0.00000
     11       8.7218      0.00000
     12       9.0047      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6588      1.00000
      2      -7.2647      1.00000
      3      -5.3326      1.00000
      4      -2.4923      1.00000
      5       0.7254      1.00000
      6       3.2575     -0.00161
      7       4.5399     -0.00000
      8       5.0386     -0.00000
      9       6.4438     -0.00000
     10       6.9365     -0.00000
     11       8.7246      0.00000
     12       9.3427      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6588      1.00000
      2      -7.2647      1.00000
      3      -5.3326      1.00000
      4      -2.4923      1.00000
      5       0.7254      1.00000
      6       3.2575     -0.00161
      7       4.5399     -0.00000
      8       5.0386     -0.00000
      9       6.4438     -0.00000
     10       6.9365     -0.00000
     11       8.7186      0.00000
     12       9.0357      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5462      1.00000
      2      -5.1437      1.00000
      3      -3.2183      1.00000
      4      -0.7669      1.00000
      5      -0.2179      1.00000
      6       1.0901      1.00000
      7       2.8571      0.17455
      8       3.0644     -0.02952
      9       5.5484     -0.00000
     10       6.5324     -0.00000
     11       8.2762      0.00000
     12       9.6330      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5462      1.00000
      2      -5.1437      1.00000
      3      -3.2183      1.00000
      4      -0.7669      1.00000
      5      -0.2179      1.00000
      6       1.0901      1.00000
      7       2.8571      0.17455
      8       3.0644     -0.02952
      9       5.5484     -0.00000
     10       6.5324     -0.00000
     11       8.2762      0.00000
     12       9.9268      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5462      1.00000
      2      -5.1437      1.00000
      3      -3.2183      1.00000
      4      -0.7669      1.00000
      5      -0.2179      1.00000
      6       1.0901      1.00000
      7       2.8571      0.17457
      8       3.0644     -0.02952
      9       5.5484     -0.00000
     10       6.5324     -0.00000
     11       8.2760      0.00000
     12       8.7009      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8320      1.00000
      2      -3.8146      1.00000
      3      -2.4655      1.00000
      4      -2.4301      1.00000
      5      -0.8269      1.00000
      6       0.0206      1.00000
      7       2.3805      1.00908
      8       2.6430      0.94200
      9       5.2647     -0.00000
     10       5.6640     -0.00000
     11       8.4531      0.00000
     12       9.6012      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8320      1.00000
      2      -3.8146      1.00000
      3      -2.4655      1.00000
      4      -2.4301      1.00000
      5      -0.8269      1.00000
      6       0.0206      1.00000
      7       2.3805      1.00908
      8       2.6430      0.94202
      9       5.2647     -0.00000
     10       5.6640     -0.00000
     11       8.4531      0.00000
     12       9.3998      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8320      1.00000
      2      -3.8146      1.00000
      3      -2.4655      1.00000
      4      -2.4301      1.00000
      5      -0.8269      1.00000
      6       0.0206      1.00000
      7       2.3805      1.00908
      8       2.6430      0.94202
      9       5.2647     -0.00000
     10       5.6640     -0.00000
     11       8.4531      0.00000
     12       9.0931      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4629      1.00000
      2      -9.0768      1.00000
      3      -7.1533      1.00000
      4      -4.3243      1.00000
      5      -1.0325      1.00000
      6       2.8870      0.09478
      7       5.2580     -0.00000
      8       7.2522     -0.00000
      9       7.3890     -0.00000
     10       9.9178      0.00000
     11       9.9323      0.00000
     12      10.9147      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4629      1.00000
      2      -9.0768      1.00000
      3      -7.1533      1.00000
      4      -4.3243      1.00000
      5      -1.0325      1.00000
      6       2.8870      0.09478
      7       5.2580     -0.00000
      8       7.2522     -0.00000
      9       7.3890     -0.00000
     10       9.9178      0.00000
     11       9.9323      0.00000
     12      10.8963      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4629      1.00000
      2      -9.0768      1.00000
      3      -7.1533      1.00000
      4      -4.3243      1.00000
      5      -1.0325      1.00000
      6       2.8870      0.09478
      7       5.2580     -0.00000
      8       7.2522     -0.00000
      9       7.3890     -0.00000
     10       9.9178      0.00000
     11       9.9323      0.00000
     12      10.8973      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2607      1.00000
      2      -7.8695      1.00000
      3      -5.9396      1.00000
      4      -3.0982      1.00000
      5       0.1593      1.00000
      6       3.8931     -0.00000
      7       5.6045     -0.00000
      8       6.4074     -0.00000
      9       6.9629     -0.00000
     10       7.9952     -0.00000
     11       8.3938      0.00000
     12       8.5494      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2607      1.00000
      2      -7.8695      1.00000
      3      -5.9396      1.00000
      4      -3.0982      1.00000
      5       0.1593      1.00000
      6       3.8931     -0.00000
      7       5.6045     -0.00000
      8       6.4074     -0.00000
      9       6.9629     -0.00000
     10       7.9952     -0.00000
     11       8.3938      0.00000
     12       8.5494      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2607      1.00000
      2      -7.8695      1.00000
      3      -5.9396      1.00000
      4      -3.0982      1.00000
      5       0.1593      1.00000
      6       3.8931     -0.00000
      7       5.6045     -0.00000
      8       6.4074     -0.00000
      9       6.9629     -0.00000
     10       7.9952     -0.00000
     11       8.3938      0.00000
     12       8.5494      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2607      1.00000
      2      -7.8695      1.00000
      3      -5.9396      1.00000
      4      -3.0982      1.00000
      5       0.1593      1.00000
      6       3.8931     -0.00000
      7       5.6045     -0.00000
      8       6.4074     -0.00000
      9       6.9629     -0.00000
     10       7.9952     -0.00000
     11       8.3938      0.00000
     12       8.5494      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2607      1.00000
      2      -7.8695      1.00000
      3      -5.9396      1.00000
      4      -3.0982      1.00000
      5       0.1593      1.00000
      6       3.8931     -0.00000
      7       5.6045     -0.00000
      8       6.4074     -0.00000
      9       6.9629     -0.00000
     10       7.9952     -0.00000
     11       8.3938      0.00000
     12       8.5494      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2607      1.00000
      2      -7.8695      1.00000
      3      -5.9396      1.00000
      4      -3.0982      1.00000
      5       0.1593      1.00000
      6       3.8931     -0.00000
      7       5.6045     -0.00000
      8       6.4074     -0.00000
      9       6.9629     -0.00000
     10       7.9952     -0.00000
     11       8.3938      0.00000
     12       8.5494      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4527      1.00000
      2      -6.0537      1.00000
      3      -4.1199      1.00000
      4      -1.3039      1.00000
      5       1.3515      1.00000
      6       2.1534      1.00005
      7       3.1626     -0.00941
      8       4.8734     -0.00000
      9       5.6450     -0.00000
     10       7.0849     -0.00000
     11       7.4739     -0.00000
     12       8.0176     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4527      1.00000
      2      -6.0537      1.00000
      3      -4.1199      1.00000
      4      -1.3039      1.00000
      5       1.3515      1.00000
      6       2.1534      1.00005
      7       3.1626     -0.00941
      8       4.8734     -0.00000
      9       5.6450     -0.00000
     10       7.0849     -0.00000
     11       7.4739     -0.00000
     12       8.0176     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4527      1.00000
      2      -6.0537      1.00000
      3      -4.1199      1.00000
      4      -1.3039      1.00000
      5       1.3515      1.00000
      6       2.1534      1.00005
      7       3.1626     -0.00941
      8       4.8734     -0.00000
      9       5.6450     -0.00000
     10       7.0849     -0.00000
     11       7.4739     -0.00000
     12       8.0176     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4527      1.00000
      2      -6.0537      1.00000
      3      -4.1199      1.00000
      4      -1.3039      1.00000
      5       1.3515      1.00000
      6       2.1534      1.00005
      7       3.1626     -0.00941
      8       4.8734     -0.00000
      9       5.6450     -0.00000
     10       7.0849     -0.00000
     11       7.4739     -0.00000
     12       8.0176     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4527      1.00000
      2      -6.0537      1.00000
      3      -4.1199      1.00000
      4      -1.3039      1.00000
      5       1.3515      1.00000
      6       2.1534      1.00005
      7       3.1626     -0.00941
      8       4.8734     -0.00000
      9       5.6450     -0.00000
     10       7.0849     -0.00000
     11       7.4739     -0.00000
     12       8.0176     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4527      1.00000
      2      -6.0537      1.00000
      3      -4.1199      1.00000
      4      -1.3039      1.00000
      5       1.3515      1.00000
      6       2.1534      1.00005
      7       3.1626     -0.00941
      8       4.8734     -0.00000
      9       5.6450     -0.00000
     10       7.0849     -0.00000
     11       7.4739     -0.00000
     12       8.0176     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0327      1.00000
      2      -3.6322      1.00000
      3      -2.0251      1.00000
      4      -1.7773      1.00000
      5      -0.5970      1.00000
      6       1.0874      1.00000
      7       1.7289      1.00000
      8       4.1246     -0.00000
      9       4.3636     -0.00000
     10       6.5628     -0.00000
     11       7.0572     -0.00000
     12       7.8362     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0327      1.00000
      2      -3.6322      1.00000
      3      -2.0251      1.00000
      4      -1.7773      1.00000
      5      -0.5970      1.00000
      6       1.0874      1.00000
      7       1.7289      1.00000
      8       4.1246     -0.00000
      9       4.3636     -0.00000
     10       6.5628     -0.00000
     11       7.0572     -0.00000
     12       7.8362     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0327      1.00000
      2      -3.6322      1.00000
      3      -2.0251      1.00000
      4      -1.7773      1.00000
      5      -0.5970      1.00000
      6       1.0874      1.00000
      7       1.7289      1.00000
      8       4.1246     -0.00000
      9       4.3636     -0.00000
     10       6.5628     -0.00000
     11       7.0572     -0.00000
     12       7.8362     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0327      1.00000
      2      -3.6322      1.00000
      3      -2.0251      1.00000
      4      -1.7773      1.00000
      5      -0.5970      1.00000
      6       1.0874      1.00000
      7       1.7289      1.00000
      8       4.1246     -0.00000
      9       4.3636     -0.00000
     10       6.5628     -0.00000
     11       7.0572     -0.00000
     12       7.8362     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0327      1.00000
      2      -3.6322      1.00000
      3      -2.0251      1.00000
      4      -1.7773      1.00000
      5      -0.5970      1.00000
      6       1.0874      1.00000
      7       1.7289      1.00000
      8       4.1246     -0.00000
      9       4.3636     -0.00000
     10       6.5628     -0.00000
     11       7.0572     -0.00000
     12       7.8362     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0327      1.00000
      2      -3.6322      1.00000
      3      -2.0251      1.00000
      4      -1.7773      1.00000
      5      -0.5970      1.00000
      6       1.0874      1.00000
      7       1.7289      1.00000
      8       4.1246     -0.00000
      9       4.3636     -0.00000
     10       6.5628     -0.00000
     11       7.0572     -0.00000
     12       7.8362     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7545      1.00000
      2      -6.3571      1.00000
      3      -4.4224      1.00000
      4      -1.5865      1.00000
      5       1.5730      1.00000
      6       3.9800     -0.00000
      7       4.2405     -0.00000
      8       5.3102     -0.00000
      9       5.5361     -0.00000
     10       6.0244     -0.00000
     11       7.0841     -0.00000
     12       7.3844     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7545      1.00000
      2      -6.3571      1.00000
      3      -4.4224      1.00000
      4      -1.5865      1.00000
      5       1.5730      1.00000
      6       3.9800     -0.00000
      7       4.2405     -0.00000
      8       5.3102     -0.00000
      9       5.5361     -0.00000
     10       6.0244     -0.00000
     11       7.0841     -0.00000
     12       7.3844     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7545      1.00000
      2      -6.3571      1.00000
      3      -4.4224      1.00000
      4      -1.5865      1.00000
      5       1.5730      1.00000
      6       3.9800     -0.00000
      7       4.2405     -0.00000
      8       5.3102     -0.00000
      9       5.5361     -0.00000
     10       6.0244     -0.00000
     11       7.0841     -0.00000
     12       7.3844     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6381      1.00000
      2      -4.2366      1.00000
      3      -2.3181      1.00000
      4       0.1003      1.00000
      5       0.6618      1.00000
      6       1.9192      1.00000
      7       3.1514     -0.01105
      8       3.6492     -0.00000
      9       4.0105     -0.00000
     10       4.8512     -0.00000
     11       6.3565     -0.00000
     12       6.9014     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6381      1.00000
      2      -4.2366      1.00000
      3      -2.3181      1.00000
      4       0.1003      1.00000
      5       0.6618      1.00000
      6       1.9192      1.00000
      7       3.1514     -0.01105
      8       3.6492     -0.00000
      9       4.0105     -0.00000
     10       4.8512     -0.00000
     11       6.3565     -0.00000
     12       6.9014     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6381      1.00000
      2      -4.2366      1.00000
      3      -2.3181      1.00000
      4       0.1003      1.00000
      5       0.6618      1.00000
      6       1.9192      1.00000
      7       3.1514     -0.01105
      8       3.6492     -0.00000
      9       4.0105     -0.00000
     10       4.8512     -0.00000
     11       6.3565     -0.00000
     12       6.9014     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6381      1.00000
      2      -4.2366      1.00000
      3      -2.3181      1.00000
      4       0.1003      1.00000
      5       0.6618      1.00000
      6       1.9192      1.00000
      7       3.1514     -0.01105
      8       3.6492     -0.00000
      9       4.0105     -0.00000
     10       4.8512     -0.00000
     11       6.3565     -0.00000
     12       6.9014     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6381      1.00000
      2      -4.2366      1.00000
      3      -2.3181      1.00000
      4       0.1003      1.00000
      5       0.6618      1.00000
      6       1.9192      1.00000
      7       3.1514     -0.01105
      8       3.6492     -0.00000
      9       4.0105     -0.00000
     10       4.8512     -0.00000
     11       6.3565     -0.00000
     12       6.9014     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6381      1.00000
      2      -4.2366      1.00000
      3      -2.3181      1.00000
      4       0.1003      1.00000
      5       0.6618      1.00000
      6       1.9192      1.00000
      7       3.1514     -0.01105
      8       3.6492     -0.00000
      9       4.0105     -0.00000
     10       4.8512     -0.00000
     11       6.3565     -0.00000
     12       6.9014     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9292      1.00000
      2      -2.9031      1.00000
      3      -1.5618      1.00000
      4      -1.5491      1.00000
      5       0.0321      1.00000
      6       0.8999      1.00000
      7       2.6803      0.84779
      8       2.9949     -0.03316
      9       3.8592     -0.00000
     10       4.7914     -0.00000
     11       6.1615     -0.00000
     12       6.4480     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9292      1.00000
      2      -2.9031      1.00000
      3      -1.5618      1.00000
      4      -1.5491      1.00000
      5       0.0321      1.00000
      6       0.8999      1.00000
      7       2.6803      0.84781
      8       2.9949     -0.03316
      9       3.8592     -0.00000
     10       4.7914     -0.00000
     11       6.1615     -0.00000
     12       6.4480     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9292      1.00000
      2      -2.9031      1.00000
      3      -1.5618      1.00000
      4      -1.5491      1.00000
      5       0.0321      1.00000
      6       0.8999      1.00000
      7       2.6803      0.84780
      8       2.9949     -0.03316
      9       3.8592     -0.00000
     10       4.7914     -0.00000
     11       6.1615     -0.00000
     12       6.4480     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2161      1.00000
      2      -1.8348      1.00000
      3      -0.2503      1.00000
      4      -0.2255      1.00000
      5      -0.0841      1.00000
      6       1.0041      1.00000
      7       1.2905      1.00000
      8       2.4388      1.01988
      9       3.6841     -0.00000
     10       3.7986     -0.00000
     11       5.9764     -0.00000
     12       6.1976     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2161      1.00000
      2      -1.8348      1.00000
      3      -0.2503      1.00000
      4      -0.2255      1.00000
      5      -0.0841      1.00000
      6       1.0041      1.00000
      7       1.2905      1.00000
      8       2.4388      1.01988
      9       3.6841     -0.00000
     10       3.7986     -0.00000
     11       5.9761     -0.00000
     12       6.1925     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2161      1.00000
      2      -1.8348      1.00000
      3      -0.2503      1.00000
      4      -0.2255      1.00000
      5      -0.0841      1.00000
      6       1.0041      1.00000
      7       1.2905      1.00000
      8       2.4388      1.01988
      9       3.6841     -0.00000
     10       3.7986     -0.00000
     11       5.9759     -0.00000
     12       6.1975     -0.00000
 Fermi energy:         2.7722844768

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3636      1.00000
      2      -9.9809      1.00000
      3      -8.0628      1.00000
      4      -5.2498      1.00000
      5      -1.9399      1.00000
      6       2.0121      1.00000
      7       4.4995     -0.00000
      8       6.5259     -0.00000
      9       6.6866     -0.00000
     10      10.8322      0.00000
     11      10.8492      0.00000
     12      15.5671      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0634      1.00000
      2      -9.6796      1.00000
      3      -7.7596      1.00000
      4      -4.9407      1.00000
      5      -1.6365      1.00000
      6       2.3123      1.00264
      7       4.7560     -0.00000
      8       6.7750     -0.00000
      9       6.9306     -0.00000
     10      10.9652      0.00000
     11      11.0676      0.00000
     12      11.9731      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0634      1.00000
      2      -9.6796      1.00000
      3      -7.7596      1.00000
      4      -4.9407      1.00000
      5      -1.6365      1.00000
      6       2.3123      1.00264
      7       4.7560     -0.00000
      8       6.7750     -0.00000
      9       6.9306     -0.00000
     10      10.9652      0.00000
     11      11.0676      0.00000
     12      11.9731      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0634      1.00000
      2      -9.6796      1.00000
      3      -7.7596      1.00000
      4      -4.9407      1.00000
      5      -1.6365      1.00000
      6       2.3123      1.00264
      7       4.7560     -0.00000
      8       6.7750     -0.00000
      9       6.9306     -0.00000
     10      10.9652      0.00000
     11      11.0676      0.00000
     12      11.9731      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1626      1.00000
      2      -8.7752      1.00000
      3      -6.8500      1.00000
      4      -4.0170      1.00000
      5      -0.7323      1.00000
      6       3.1585     -0.01008
      7       5.4915     -0.00000
      8       7.2125     -0.00000
      9       7.5814     -0.00000
     10       8.0936     -0.00000
     11       8.7983      0.00000
     12      10.4113      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1626      1.00000
      2      -8.7752      1.00000
      3      -6.8500      1.00000
      4      -4.0170      1.00000
      5      -0.7323      1.00000
      6       3.1585     -0.01008
      7       5.4915     -0.00000
      8       7.2125     -0.00000
      9       7.5814     -0.00000
     10       8.0936     -0.00000
     11       8.7983      0.00000
     12      10.4113      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1626      1.00000
      2      -8.7752      1.00000
      3      -6.8500      1.00000
      4      -4.0170      1.00000
      5      -0.7323      1.00000
      6       3.1585     -0.01008
      7       5.4915     -0.00000
      8       7.2125     -0.00000
      9       7.5814     -0.00000
     10       8.0936     -0.00000
     11       8.7983      0.00000
     12      10.4113      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6588      1.00000
      2      -7.2647      1.00000
      3      -5.3326      1.00000
      4      -2.4923      1.00000
      5       0.7254      1.00000
      6       3.2575     -0.00161
      7       4.5399     -0.00000
      8       5.0386     -0.00000
      9       6.4438     -0.00000
     10       6.9365     -0.00000
     11       8.7175      0.00000
     12       9.0657      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6588      1.00000
      2      -7.2647      1.00000
      3      -5.3326      1.00000
      4      -2.4923      1.00000
      5       0.7254      1.00000
      6       3.2575     -0.00161
      7       4.5399     -0.00000
      8       5.0386     -0.00000
      9       6.4438     -0.00000
     10       6.9365     -0.00000
     11       8.7152      0.00000
     12       9.0667      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6588      1.00000
      2      -7.2647      1.00000
      3      -5.3326      1.00000
      4      -2.4923      1.00000
      5       0.7254      1.00000
      6       3.2575     -0.00161
      7       4.5399     -0.00000
      8       5.0386     -0.00000
      9       6.4438     -0.00000
     10       6.9365     -0.00000
     11       8.7152      0.00000
     12       9.0583      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5462      1.00000
      2      -5.1437      1.00000
      3      -3.2183      1.00000
      4      -0.7669      1.00000
      5      -0.2179      1.00000
      6       1.0901      1.00000
      7       2.8571      0.17456
      8       3.0644     -0.02952
      9       5.5484     -0.00000
     10       6.5324     -0.00000
     11       8.2759      0.00000
     12       8.6839      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5462      1.00000
      2      -5.1437      1.00000
      3      -3.2183      1.00000
      4      -0.7669      1.00000
      5      -0.2179      1.00000
      6       1.0901      1.00000
      7       2.8571      0.17454
      8       3.0644     -0.02952
      9       5.5484     -0.00000
     10       6.5324     -0.00000
     11       8.2760      0.00000
     12       8.7015      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5462      1.00000
      2      -5.1437      1.00000
      3      -3.2183      1.00000
      4      -0.7669      1.00000
      5      -0.2179      1.00000
      6       1.0901      1.00000
      7       2.8571      0.17454
      8       3.0644     -0.02952
      9       5.5484     -0.00000
     10       6.5324     -0.00000
     11       8.2759      0.00000
     12       8.6851      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8320      1.00000
      2      -3.8146      1.00000
      3      -2.4655      1.00000
      4      -2.4301      1.00000
      5      -0.8269      1.00000
      6       0.0206      1.00000
      7       2.3805      1.00908
      8       2.6430      0.94204
      9       5.2647     -0.00000
     10       5.6640     -0.00000
     11       8.4531      0.00000
     12       9.0108      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8320      1.00000
      2      -3.8146      1.00000
      3      -2.4655      1.00000
      4      -2.4301      1.00000
      5      -0.8269      1.00000
      6       0.0206      1.00000
      7       2.3805      1.00908
      8       2.6430      0.94202
      9       5.2647     -0.00000
     10       5.6640     -0.00000
     11       8.4531      0.00000
     12       9.3378      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8320      1.00000
      2      -3.8146      1.00000
      3      -2.4655      1.00000
      4      -2.4301      1.00000
      5      -0.8269      1.00000
      6       0.0206      1.00000
      7       2.3805      1.00908
      8       2.6430      0.94203
      9       5.2647     -0.00000
     10       5.6640     -0.00000
     11       8.4531      0.00000
     12       9.0638      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4629      1.00000
      2      -9.0768      1.00000
      3      -7.1533      1.00000
      4      -4.3243      1.00000
      5      -1.0325      1.00000
      6       2.8870      0.09476
      7       5.2580     -0.00000
      8       7.2522     -0.00000
      9       7.3890     -0.00000
     10       9.9178      0.00000
     11       9.9323      0.00000
     12      10.8902      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4629      1.00000
      2      -9.0768      1.00000
      3      -7.1533      1.00000
      4      -4.3243      1.00000
      5      -1.0325      1.00000
      6       2.8870      0.09476
      7       5.2580     -0.00000
      8       7.2522     -0.00000
      9       7.3890     -0.00000
     10       9.9178      0.00000
     11       9.9323      0.00000
     12      10.8816      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4629      1.00000
      2      -9.0768      1.00000
      3      -7.1533      1.00000
      4      -4.3243      1.00000
      5      -1.0325      1.00000
      6       2.8870      0.09477
      7       5.2580     -0.00000
      8       7.2522     -0.00000
      9       7.3890     -0.00000
     10       9.9178      0.00000
     11       9.9323      0.00000
     12      10.8850      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2607      1.00000
      2      -7.8695      1.00000
      3      -5.9396      1.00000
      4      -3.0982      1.00000
      5       0.1593      1.00000
      6       3.8931     -0.00000
      7       5.6045     -0.00000
      8       6.4074     -0.00000
      9       6.9629     -0.00000
     10       7.9952     -0.00000
     11       8.3942      0.00000
     12       8.5496      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2607      1.00000
      2      -7.8695      1.00000
      3      -5.9396      1.00000
      4      -3.0982      1.00000
      5       0.1593      1.00000
      6       3.8931     -0.00000
      7       5.6045     -0.00000
      8       6.4074     -0.00000
      9       6.9629     -0.00000
     10       7.9952     -0.00000
     11       8.3942      0.00000
     12       8.5496      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2607      1.00000
      2      -7.8695      1.00000
      3      -5.9396      1.00000
      4      -3.0982      1.00000
      5       0.1593      1.00000
      6       3.8931     -0.00000
      7       5.6045     -0.00000
      8       6.4074     -0.00000
      9       6.9629     -0.00000
     10       7.9952     -0.00000
     11       8.3942      0.00000
     12       8.5496      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2607      1.00000
      2      -7.8695      1.00000
      3      -5.9396      1.00000
      4      -3.0982      1.00000
      5       0.1593      1.00000
      6       3.8931     -0.00000
      7       5.6045     -0.00000
      8       6.4074     -0.00000
      9       6.9629     -0.00000
     10       7.9952     -0.00000
     11       8.3942      0.00000
     12       8.5496      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2607      1.00000
      2      -7.8695      1.00000
      3      -5.9396      1.00000
      4      -3.0982      1.00000
      5       0.1593      1.00000
      6       3.8931     -0.00000
      7       5.6045     -0.00000
      8       6.4074     -0.00000
      9       6.9629     -0.00000
     10       7.9952     -0.00000
     11       8.3942      0.00000
     12       8.5496      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2607      1.00000
      2      -7.8695      1.00000
      3      -5.9396      1.00000
      4      -3.0982      1.00000
      5       0.1593      1.00000
      6       3.8931     -0.00000
      7       5.6045     -0.00000
      8       6.4074     -0.00000
      9       6.9629     -0.00000
     10       7.9952     -0.00000
     11       8.3942      0.00000
     12       8.5496      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4527      1.00000
      2      -6.0537      1.00000
      3      -4.1199      1.00000
      4      -1.3039      1.00000
      5       1.3515      1.00000
      6       2.1534      1.00005
      7       3.1626     -0.00941
      8       4.8734     -0.00000
      9       5.6450     -0.00000
     10       7.0849     -0.00000
     11       7.4739     -0.00000
     12       8.0176     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4527      1.00000
      2      -6.0537      1.00000
      3      -4.1199      1.00000
      4      -1.3039      1.00000
      5       1.3515      1.00000
      6       2.1534      1.00005
      7       3.1626     -0.00941
      8       4.8734     -0.00000
      9       5.6450     -0.00000
     10       7.0849     -0.00000
     11       7.4739     -0.00000
     12       8.0176     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4527      1.00000
      2      -6.0537      1.00000
      3      -4.1199      1.00000
      4      -1.3039      1.00000
      5       1.3515      1.00000
      6       2.1534      1.00005
      7       3.1626     -0.00941
      8       4.8734     -0.00000
      9       5.6450     -0.00000
     10       7.0849     -0.00000
     11       7.4739     -0.00000
     12       8.0176     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4527      1.00000
      2      -6.0537      1.00000
      3      -4.1199      1.00000
      4      -1.3039      1.00000
      5       1.3515      1.00000
      6       2.1534      1.00005
      7       3.1626     -0.00941
      8       4.8734     -0.00000
      9       5.6450     -0.00000
     10       7.0849     -0.00000
     11       7.4739     -0.00000
     12       8.0176     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4527      1.00000
      2      -6.0537      1.00000
      3      -4.1199      1.00000
      4      -1.3039      1.00000
      5       1.3515      1.00000
      6       2.1534      1.00005
      7       3.1626     -0.00941
      8       4.8734     -0.00000
      9       5.6450     -0.00000
     10       7.0849     -0.00000
     11       7.4739     -0.00000
     12       8.0176     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4527      1.00000
      2      -6.0537      1.00000
      3      -4.1199      1.00000
      4      -1.3039      1.00000
      5       1.3515      1.00000
      6       2.1534      1.00005
      7       3.1626     -0.00941
      8       4.8734     -0.00000
      9       5.6450     -0.00000
     10       7.0849     -0.00000
     11       7.4739     -0.00000
     12       8.0176     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0327      1.00000
      2      -3.6322      1.00000
      3      -2.0251      1.00000
      4      -1.7773      1.00000
      5      -0.5970      1.00000
      6       1.0874      1.00000
      7       1.7289      1.00000
      8       4.1246     -0.00000
      9       4.3636     -0.00000
     10       6.5628     -0.00000
     11       7.0572     -0.00000
     12       7.8362     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0327      1.00000
      2      -3.6322      1.00000
      3      -2.0251      1.00000
      4      -1.7773      1.00000
      5      -0.5970      1.00000
      6       1.0874      1.00000
      7       1.7289      1.00000
      8       4.1246     -0.00000
      9       4.3636     -0.00000
     10       6.5628     -0.00000
     11       7.0572     -0.00000
     12       7.8362     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0327      1.00000
      2      -3.6322      1.00000
      3      -2.0251      1.00000
      4      -1.7773      1.00000
      5      -0.5970      1.00000
      6       1.0874      1.00000
      7       1.7289      1.00000
      8       4.1246     -0.00000
      9       4.3636     -0.00000
     10       6.5628     -0.00000
     11       7.0572     -0.00000
     12       7.8362     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0327      1.00000
      2      -3.6322      1.00000
      3      -2.0251      1.00000
      4      -1.7773      1.00000
      5      -0.5970      1.00000
      6       1.0874      1.00000
      7       1.7289      1.00000
      8       4.1246     -0.00000
      9       4.3636     -0.00000
     10       6.5628     -0.00000
     11       7.0572     -0.00000
     12       7.8362     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0327      1.00000
      2      -3.6322      1.00000
      3      -2.0251      1.00000
      4      -1.7773      1.00000
      5      -0.5970      1.00000
      6       1.0874      1.00000
      7       1.7289      1.00000
      8       4.1246     -0.00000
      9       4.3636     -0.00000
     10       6.5628     -0.00000
     11       7.0572     -0.00000
     12       7.8362     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0327      1.00000
      2      -3.6322      1.00000
      3      -2.0251      1.00000
      4      -1.7773      1.00000
      5      -0.5970      1.00000
      6       1.0874      1.00000
      7       1.7289      1.00000
      8       4.1246     -0.00000
      9       4.3636     -0.00000
     10       6.5628     -0.00000
     11       7.0572     -0.00000
     12       7.8362     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7545      1.00000
      2      -6.3571      1.00000
      3      -4.4224      1.00000
      4      -1.5865      1.00000
      5       1.5730      1.00000
      6       3.9800     -0.00000
      7       4.2405     -0.00000
      8       5.3102     -0.00000
      9       5.5361     -0.00000
     10       6.0244     -0.00000
     11       7.0841     -0.00000
     12       7.3844     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7545      1.00000
      2      -6.3571      1.00000
      3      -4.4224      1.00000
      4      -1.5865      1.00000
      5       1.5730      1.00000
      6       3.9800     -0.00000
      7       4.2405     -0.00000
      8       5.3102     -0.00000
      9       5.5361     -0.00000
     10       6.0244     -0.00000
     11       7.0841     -0.00000
     12       7.3844     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7545      1.00000
      2      -6.3571      1.00000
      3      -4.4224      1.00000
      4      -1.5865      1.00000
      5       1.5730      1.00000
      6       3.9800     -0.00000
      7       4.2405     -0.00000
      8       5.3102     -0.00000
      9       5.5361     -0.00000
     10       6.0244     -0.00000
     11       7.0841     -0.00000
     12       7.3844     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6381      1.00000
      2      -4.2366      1.00000
      3      -2.3181      1.00000
      4       0.1003      1.00000
      5       0.6618      1.00000
      6       1.9192      1.00000
      7       3.1514     -0.01105
      8       3.6492     -0.00000
      9       4.0105     -0.00000
     10       4.8512     -0.00000
     11       6.3565     -0.00000
     12       6.9014     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6381      1.00000
      2      -4.2366      1.00000
      3      -2.3181      1.00000
      4       0.1003      1.00000
      5       0.6618      1.00000
      6       1.9192      1.00000
      7       3.1514     -0.01105
      8       3.6492     -0.00000
      9       4.0105     -0.00000
     10       4.8512     -0.00000
     11       6.3565     -0.00000
     12       6.9014     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6381      1.00000
      2      -4.2366      1.00000
      3      -2.3181      1.00000
      4       0.1003      1.00000
      5       0.6618      1.00000
      6       1.9192      1.00000
      7       3.1514     -0.01105
      8       3.6492     -0.00000
      9       4.0105     -0.00000
     10       4.8512     -0.00000
     11       6.3565     -0.00000
     12       6.9014     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6381      1.00000
      2      -4.2366      1.00000
      3      -2.3181      1.00000
      4       0.1003      1.00000
      5       0.6618      1.00000
      6       1.9192      1.00000
      7       3.1514     -0.01105
      8       3.6492     -0.00000
      9       4.0105     -0.00000
     10       4.8512     -0.00000
     11       6.3565     -0.00000
     12       6.9014     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6381      1.00000
      2      -4.2366      1.00000
      3      -2.3181      1.00000
      4       0.1003      1.00000
      5       0.6618      1.00000
      6       1.9192      1.00000
      7       3.1514     -0.01105
      8       3.6492     -0.00000
      9       4.0105     -0.00000
     10       4.8512     -0.00000
     11       6.3565     -0.00000
     12       6.9014     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6381      1.00000
      2      -4.2366      1.00000
      3      -2.3181      1.00000
      4       0.1003      1.00000
      5       0.6618      1.00000
      6       1.9192      1.00000
      7       3.1514     -0.01105
      8       3.6492     -0.00000
      9       4.0105     -0.00000
     10       4.8512     -0.00000
     11       6.3565     -0.00000
     12       6.9014     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9292      1.00000
      2      -2.9031      1.00000
      3      -1.5618      1.00000
      4      -1.5491      1.00000
      5       0.0321      1.00000
      6       0.8999      1.00000
      7       2.6803      0.84783
      8       2.9949     -0.03316
      9       3.8592     -0.00000
     10       4.7914     -0.00000
     11       6.1615     -0.00000
     12       6.4480     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9292      1.00000
      2      -2.9031      1.00000
      3      -1.5618      1.00000
      4      -1.5491      1.00000
      5       0.0321      1.00000
      6       0.8999      1.00000
      7       2.6803      0.84781
      8       2.9949     -0.03316
      9       3.8592     -0.00000
     10       4.7914     -0.00000
     11       6.1615     -0.00000
     12       6.4480     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9292      1.00000
      2      -2.9031      1.00000
      3      -1.5618      1.00000
      4      -1.5491      1.00000
      5       0.0321      1.00000
      6       0.8999      1.00000
      7       2.6803      0.84780
      8       2.9949     -0.03316
      9       3.8592     -0.00000
     10       4.7914     -0.00000
     11       6.1615     -0.00000
     12       6.4480     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2161      1.00000
      2      -1.8348      1.00000
      3      -0.2503      1.00000
      4      -0.2255      1.00000
      5      -0.0841      1.00000
      6       1.0041      1.00000
      7       1.2905      1.00000
      8       2.4388      1.01988
      9       3.6841     -0.00000
     10       3.7986     -0.00000
     11       5.9762     -0.00000
     12       6.1980     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2161      1.00000
      2      -1.8348      1.00000
      3      -0.2503      1.00000
      4      -0.2255      1.00000
      5      -0.0841      1.00000
      6       1.0041      1.00000
      7       1.2905      1.00000
      8       2.4388      1.01988
      9       3.6841     -0.00000
     10       3.7986     -0.00000
     11       5.9762     -0.00000
     12       6.1983     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2161      1.00000
      2      -1.8348      1.00000
      3      -0.2503      1.00000
      4      -0.2255      1.00000
      5      -0.0841      1.00000
      6       1.0041      1.00000
      7       1.2905      1.00000
      8       2.4388      1.01988
      9       3.6841     -0.00000
     10       3.7986     -0.00000
     11       5.9761     -0.00000
     12       6.1982     -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  15.773   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  15.773
 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  15.773  -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  15.773
 total augmentation occupancy for first ion, spin component:           1
116.489 -62.214  -0.000  -0.191  -0.000   0.000  -0.003   0.000
-62.214  33.228   0.000   0.093   0.000  -0.000   0.003  -0.000
 -0.000   0.000   2.095   0.000   0.000  -0.325  -0.000   0.000
 -0.191   0.093   0.000   1.625  -0.000  -0.000  -0.250   0.000
 -0.000   0.000   0.000  -0.000   2.095   0.000   0.000  -0.325
  0.000  -0.000  -0.325  -0.000   0.000   0.050   0.000  -0.000
 -0.003   0.003  -0.000  -0.250   0.000   0.000   0.038  -0.000
  0.000  -0.000   0.000   0.000  -0.325  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    114.0965: real time    114.9514
    FORNL :  cpu time      0.3485: real time      0.3533
    FORCOR:  cpu time      1.8775: real time      1.8889
    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
 -----------------------------------------------------------------------------------------------
   -.870E-06 -.151E-05 0.155E+03   0.426E-13 0.320E-13 -.154E+03   0.586E-06 0.124E-05 -.965E+00
   0.782E-05 0.855E-06 0.523E+02   -.141E-12 -.880E-13 -.526E+02   -.717E-05 0.219E-06 0.240E+00
   0.767E-05 -.681E-06 -.528E+02   0.140E-12 0.845E-13 0.530E+02   -.109E-04 0.191E-06 -.158E+00
   -.404E-05 -.297E-05 -.155E+03   -.407E-13 -.237E-13 0.154E+03   0.438E-05 0.376E-05 0.896E+00
 -----------------------------------------------------------------------------------------------
   0.113E-04 -.457E-05 -.433E-02   0.721E-15 0.484E-14 0.000E+00   -.131E-04 0.540E-05 0.132E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000001     -0.076254
      1.42873      0.82488      2.36086         0.000000      0.000000      0.004303
      2.85746      1.64976      4.65691        -0.000002     -0.000000      0.035401
      0.00000      0.00000      7.03447         0.000001      0.000001      0.036550
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000001      0.010282


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97819340 eV

  energy  without entropy=      -10.98068914  energy(sigma->0) =      -10.97902531
 
 d Force =-0.8062820E-03[-0.907E-03,-0.706E-03]  d Energy =-0.8011714E-03-0.511E-05
 d Force =-0.2449934E+01[-0.245E+01,-0.245E+01]  d Ewald  =-0.2449934E+01 0.182E-06


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


    POTLOK:  cpu time      1.8832: real time      1.8948


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.126E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.9387
 eigenvalue spectrum of G is  7.9387


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


    WAVPRE:  cpu time      0.0054: real time      0.0719
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0406: real time      0.0408
    POTLOK:  cpu time      1.8796: real time      1.8915
    EDDIAG:  cpu time    154.9885: real time    156.2898
    CHARGE:  cpu time      0.1552: real time      0.1566
 writing wavefunctions
     LOOP+:  cpu time   2471.2810: real time   2492.9679


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


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2376: real time      1.2432
    TRIAL :  cpu time    154.9107: real time    156.2452
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1560: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    156.9547: real time    158.3031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1012786E-02  (-0.7793265E-03)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0018973 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.76108673
  -Hartree energ DENC   =      -504.53156472
  -exchange      EXHF   =        26.44950711
  -V(xc)+E(xc)   XCENC  =       -66.90589064
  PAW double counting   =     81682.23643699   -81601.46957598
  entropy T*S    EENTRO =         0.00180585
  eigenvalues    EBANDS =       -34.42854080
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97717294 eV

  energy without entropy =      -10.97897879  energy(sigma->0) =      -10.97777489
  exchange ACFDT corr.  =        -0.00074728  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6480
    SETDIJ:  cpu time      1.2357: real time      1.2417
    TRIAL :  cpu time    154.9809: real time    156.3382
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.0180: real time    158.3880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5951663E-03  (-0.5738476E-03)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0018945 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.76108673
  -Hartree energ DENC   =      -504.22540747
  -exchange      EXHF   =        26.44706268
  -V(xc)+E(xc)   XCENC  =       -66.90669681
  PAW double counting   =     81685.82980479   -81605.06285418
  entropy T*S    EENTRO =         0.00173778
  eigenvalues    EBANDS =       -34.73200286
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97776811 eV

  energy without entropy =      -10.97950589  energy(sigma->0) =      -10.97834737
  exchange ACFDT corr.  =        -0.00081570  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2425: real time      1.2482
    TRIAL :  cpu time    154.9876: real time    156.3443
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.0319: real time    158.4018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4258687E-03  (-0.3427939E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0018978 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.76108673
  -Hartree energ DENC   =      -504.02349677
  -exchange      EXHF   =        26.44508823
  -V(xc)+E(xc)   XCENC  =       -66.90735543
  PAW double counting   =     81687.74288382   -81606.97588677
  entropy T*S    EENTRO =         0.00177419
  eigenvalues    EBANDS =       -34.93168472
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97819398 eV

  energy without entropy =      -10.97996817  energy(sigma->0) =      -10.97878538
  exchange ACFDT corr.  =        -0.00085552  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2424: real time      1.2484
    TRIAL :  cpu time    154.9373: real time    156.2893
    CORREC:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.1560: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    156.9805: real time    158.3458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2503816E-03  (-0.1695685E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0019043 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.76108673
  -Hartree energ DENC   =      -504.04696394
  -exchange      EXHF   =        26.44468826
  -V(xc)+E(xc)   XCENC  =       -66.90750287
  PAW double counting   =     81687.31769428   -81606.55072598
  entropy T*S    EENTRO =         0.00183956
  eigenvalues    EBANDS =       -34.90792819
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97844436 eV

  energy without entropy =      -10.98028392  energy(sigma->0) =      -10.97905755
  exchange ACFDT corr.  =        -0.00083751  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2426: real time      1.2483
    TRIAL :  cpu time    154.7634: real time    156.1073
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    156.8072: real time    158.1642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179786E-03  (-0.7041008E-04)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0019083 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.76108673
  -Hartree energ DENC   =      -504.15143481
  -exchange      EXHF   =        26.44516417
  -V(xc)+E(xc)   XCENC  =       -66.90735534
  PAW double counting   =     81688.88727863   -81608.12036212
  entropy T*S    EENTRO =         0.00186953
  eigenvalues    EBANDS =       -34.80421231
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97856234 eV

  energy without entropy =      -10.98043187  energy(sigma->0) =      -10.97918552
  exchange ACFDT corr.  =        -0.00081364  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6488
    SETDIJ:  cpu time      1.2432: real time      1.2489
    TRIAL :  cpu time    155.0161: real time    156.3759
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1559: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.0605: real time    158.4340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4777421E-04  (-0.3541685E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0019085 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.76108673
  -Hartree energ DENC   =      -504.20202680
  -exchange      EXHF   =        26.44559630
  -V(xc)+E(xc)   XCENC  =       -66.90721062
  PAW double counting   =     81696.62944529   -81615.86259283
  entropy T*S    EENTRO =         0.00186301
  eigenvalues    EBANDS =       -34.75421087
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97861011 eV

  energy without entropy =      -10.98047312  energy(sigma->0) =      -10.97923112
  exchange ACFDT corr.  =        -0.00080046  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6490
    SETDIJ:  cpu time      1.2422: real time      1.2482
    TRIAL :  cpu time    154.7569: real time    156.0994
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1559: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    156.8013: real time    158.1566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2554226E-04  (-0.1897858E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0019060 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.76108673
  -Hartree energ DENC   =      -504.18631369
  -exchange      EXHF   =        26.44569413
  -V(xc)+E(xc)   XCENC  =       -66.90717091
  PAW double counting   =     81708.20603906   -81627.43922270
  entropy T*S    EENTRO =         0.00185029
  eigenvalues    EBANDS =       -34.77004442
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97863565 eV

  energy without entropy =      -10.98048595  energy(sigma->0) =      -10.97925242
  exchange ACFDT corr.  =        -0.00080476  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2418: real time      1.2480
    TRIAL :  cpu time    154.5478: real time    155.8892
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1556: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.5910: real time    157.9455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1354590E-04  (-0.1201913E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0019021 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.76108673
  -Hartree energ DENC   =      -504.15865479
  -exchange      EXHF   =        26.44563185
  -V(xc)+E(xc)   XCENC  =       -66.90718402
  PAW double counting   =     81719.95708286   -81639.19024758
  entropy T*S    EENTRO =         0.00184982
  eigenvalues    EBANDS =       -34.79764770
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97864920 eV

  energy without entropy =      -10.98049902  energy(sigma->0) =      -10.97926581
  exchange ACFDT corr.  =        -0.00081237  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2387: real time      1.2447
    TRIAL :  cpu time    154.6031: real time    155.9480
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    154.4764: real time    155.7708
    CHARGE:  cpu time      0.1556: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    311.1192: real time    313.7716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9931755E-05  (-0.9130421E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0018980 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       272.76108673
  -Hartree energ DENC   =      -504.15496436
  -exchange      EXHF   =        26.44558526
  -V(xc)+E(xc)   XCENC  =       -66.90719271
  PAW double counting   =     81729.79758107   -81649.03074481
  entropy T*S    EENTRO =         0.00185744
  eigenvalues    EBANDS =       -34.80130082
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97865913 eV

  energy without entropy =      -10.98051657  energy(sigma->0) =      -10.97927828
  exchange ACFDT corr.  =        -0.00081436  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0568


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4731       2 -70.3827       3 -70.3865       4 -70.4839
 
 
 
 E-fermi :   2.7723     XC(G=0):  -4.7886     alpha+bet : -8.1680

 Fermi energy:         2.7722610302

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3566      1.00000
      2      -9.9766      1.00000
      3      -8.0614      1.00000
      4      -5.2570      1.00000
      5      -1.9428      1.00000
      6       1.9998      1.00000
      7       4.4947     -0.00000
      8       6.5248     -0.00000
      9       6.6796     -0.00000
     10      10.8269      0.00000
     11      10.8470      0.00000
     12      15.5415      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0564      1.00000
      2      -9.6753      1.00000
      3      -7.7582      1.00000
      4      -4.9479      1.00000
      5      -1.6393      1.00000
      6       2.3002      1.00219
      7       4.7513     -0.00000
      8       6.7739     -0.00000
      9       6.9236     -0.00000
     10      10.9621      0.00000
     11      11.0651      0.00000
     12      11.9775      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0564      1.00000
      2      -9.6753      1.00000
      3      -7.7582      1.00000
      4      -4.9479      1.00000
      5      -1.6393      1.00000
      6       2.3002      1.00219
      7       4.7513     -0.00000
      8       6.7739     -0.00000
      9       6.9236     -0.00000
     10      10.9621      0.00000
     11      11.0651      0.00000
     12      11.9775      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0564      1.00000
      2      -9.6753      1.00000
      3      -7.7582      1.00000
      4      -4.9479      1.00000
      5      -1.6393      1.00000
      6       2.3002      1.00219
      7       4.7513     -0.00000
      8       6.7739     -0.00000
      9       6.9236     -0.00000
     10      10.9621      0.00000
     11      11.0651      0.00000
     12      11.9775      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1555      1.00000
      2      -8.7708      1.00000
      3      -6.8485      1.00000
      4      -4.0240      1.00000
      5      -0.7349      1.00000
      6       3.1475     -0.01143
      7       5.4872     -0.00000
      8       7.2149     -0.00000
      9       7.5781     -0.00000
     10       8.0929     -0.00000
     11       8.8025      0.00000
     12      10.4126      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1555      1.00000
      2      -8.7708      1.00000
      3      -6.8485      1.00000
      4      -4.0240      1.00000
      5      -0.7349      1.00000
      6       3.1475     -0.01143
      7       5.4872     -0.00000
      8       7.2149     -0.00000
      9       7.5781     -0.00000
     10       8.0929     -0.00000
     11       8.8025      0.00000
     12      10.4126      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1555      1.00000
      2      -8.7708      1.00000
      3      -6.8485      1.00000
      4      -4.0240      1.00000
      5      -0.7349      1.00000
      6       3.1475     -0.01143
      7       5.4872     -0.00000
      8       7.2149     -0.00000
      9       7.5781     -0.00000
     10       8.0929     -0.00000
     11       8.8025      0.00000
     12      10.4126      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6515      1.00000
      2      -7.2603      1.00000
      3      -5.3309      1.00000
      4      -2.4990      1.00000
      5       0.7234      1.00000
      6       3.2630     -0.00134
      7       4.5385     -0.00000
      8       5.0352     -0.00000
      9       6.4444     -0.00000
     10       6.9337     -0.00000
     11       8.7104      0.00000
     12       8.9845      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6515      1.00000
      2      -7.2603      1.00000
      3      -5.3309      1.00000
      4      -2.4990      1.00000
      5       0.7234      1.00000
      6       3.2630     -0.00134
      7       4.5385     -0.00000
      8       5.0352     -0.00000
      9       6.4444     -0.00000
     10       6.9337     -0.00000
     11       8.7122      0.00000
     12       9.0882      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6515      1.00000
      2      -7.2603      1.00000
      3      -5.3309      1.00000
      4      -2.4990      1.00000
      5       0.7234      1.00000
      6       3.2630     -0.00134
      7       4.5385     -0.00000
      8       5.0352     -0.00000
      9       6.4444     -0.00000
     10       6.9337     -0.00000
     11       8.7093      0.00000
     12       9.0116      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5388      1.00000
      2      -5.1390      1.00000
      3      -3.2162      1.00000
      4      -0.7648      1.00000
      5      -0.2175      1.00000
      6       1.0933      1.00000
      7       2.8578      0.17104
      8       3.0634     -0.02922
      9       5.5423     -0.00000
     10       6.5225     -0.00000
     11       8.2725      0.00000
     12       9.4331      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5388      1.00000
      2      -5.1390      1.00000
      3      -3.2162      1.00000
      4      -0.7648      1.00000
      5      -0.2175      1.00000
      6       1.0933      1.00000
      7       2.8578      0.17104
      8       3.0634     -0.02922
      9       5.5423     -0.00000
     10       6.5225     -0.00000
     11       8.2725      0.00000
     12       9.8687      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5388      1.00000
      2      -5.1390      1.00000
      3      -3.2162      1.00000
      4      -0.7648      1.00000
      5      -0.2175      1.00000
      6       1.0933      1.00000
      7       2.8578      0.17103
      8       3.0634     -0.02922
      9       5.5423     -0.00000
     10       6.5225     -0.00000
     11       8.2723      0.00000
     12       8.6840      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8244      1.00000
      2      -3.8069      1.00000
      3      -2.4606      1.00000
      4      -2.4253      1.00000
      5      -0.8244      1.00000
      6       0.0219      1.00000
      7       2.3751      1.00846
      8       2.6354      0.95039
      9       5.2637     -0.00000
     10       5.6605     -0.00000
     11       8.4435      0.00000
     12       9.5656      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8244      1.00000
      2      -3.8069      1.00000
      3      -2.4606      1.00000
      4      -2.4253      1.00000
      5      -0.8244      1.00000
      6       0.0219      1.00000
      7       2.3751      1.00846
      8       2.6354      0.95039
      9       5.2637     -0.00000
     10       5.6605     -0.00000
     11       8.4435      0.00000
     12       9.3413      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8244      1.00000
      2      -3.8069      1.00000
      3      -2.4606      1.00000
      4      -2.4253      1.00000
      5      -0.8244      1.00000
      6       0.0219      1.00000
      7       2.3751      1.00846
      8       2.6354      0.95040
      9       5.2637     -0.00000
     10       5.6605     -0.00000
     11       8.4435      0.00000
     12       9.0496      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4559      1.00000
      2      -9.0724      1.00000
      3      -7.1518      1.00000
      4      -4.3313      1.00000
      5      -1.0352      1.00000
      6       2.8755      0.11676
      7       5.2535     -0.00000
      8       7.2514     -0.00000
      9       7.3827     -0.00000
     10       9.9242      0.00000
     11       9.9383      0.00000
     12      10.9175      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4559      1.00000
      2      -9.0724      1.00000
      3      -7.1518      1.00000
      4      -4.3313      1.00000
      5      -1.0352      1.00000
      6       2.8755      0.11676
      7       5.2535     -0.00000
      8       7.2514     -0.00000
      9       7.3827     -0.00000
     10       9.9242      0.00000
     11       9.9383      0.00000
     12      10.8980      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4559      1.00000
      2      -9.0724      1.00000
      3      -7.1518      1.00000
      4      -4.3313      1.00000
      5      -1.0352      1.00000
      6       2.8755      0.11676
      7       5.2535     -0.00000
      8       7.2514     -0.00000
      9       7.3827     -0.00000
     10       9.9242      0.00000
     11       9.9383      0.00000
     12      10.8990      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2535      1.00000
      2      -7.8651      1.00000
      3      -5.9380      1.00000
      4      -3.1050      1.00000
      5       0.1570      1.00000
      6       3.8845     -0.00000
      7       5.6084     -0.00000
      8       6.4054     -0.00000
      9       6.9663     -0.00000
     10       7.9976     -0.00000
     11       8.3921      0.00000
     12       8.5512      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2535      1.00000
      2      -7.8651      1.00000
      3      -5.9380      1.00000
      4      -3.1050      1.00000
      5       0.1570      1.00000
      6       3.8845     -0.00000
      7       5.6084     -0.00000
      8       6.4054     -0.00000
      9       6.9663     -0.00000
     10       7.9976     -0.00000
     11       8.3921      0.00000
     12       8.5512      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2535      1.00000
      2      -7.8651      1.00000
      3      -5.9380      1.00000
      4      -3.1050      1.00000
      5       0.1570      1.00000
      6       3.8845     -0.00000
      7       5.6084     -0.00000
      8       6.4054     -0.00000
      9       6.9663     -0.00000
     10       7.9976     -0.00000
     11       8.3921      0.00000
     12       8.5512      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2535      1.00000
      2      -7.8651      1.00000
      3      -5.9380      1.00000
      4      -3.1050      1.00000
      5       0.1570      1.00000
      6       3.8845     -0.00000
      7       5.6084     -0.00000
      8       6.4054     -0.00000
      9       6.9663     -0.00000
     10       7.9976     -0.00000
     11       8.3921      0.00000
     12       8.5512      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2535      1.00000
      2      -7.8651      1.00000
      3      -5.9380      1.00000
      4      -3.1050      1.00000
      5       0.1570      1.00000
      6       3.8845     -0.00000
      7       5.6084     -0.00000
      8       6.4054     -0.00000
      9       6.9663     -0.00000
     10       7.9976     -0.00000
     11       8.3921      0.00000
     12       8.5512      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2535      1.00000
      2      -7.8651      1.00000
      3      -5.9380      1.00000
      4      -3.1050      1.00000
      5       0.1570      1.00000
      6       3.8845     -0.00000
      7       5.6084     -0.00000
      8       6.4054     -0.00000
      9       6.9663     -0.00000
     10       7.9976     -0.00000
     11       8.3921      0.00000
     12       8.5512      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4453      1.00000
      2      -6.0491      1.00000
      3      -4.1180      1.00000
      4      -1.3101      1.00000
      5       1.3563      1.00000
      6       2.1546      1.00006
      7       3.1661     -0.00870
      8       4.8755     -0.00000
      9       5.6371     -0.00000
     10       7.0866     -0.00000
     11       7.4707     -0.00000
     12       8.0115     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4453      1.00000
      2      -6.0491      1.00000
      3      -4.1180      1.00000
      4      -1.3101      1.00000
      5       1.3563      1.00000
      6       2.1546      1.00006
      7       3.1661     -0.00870
      8       4.8755     -0.00000
      9       5.6371     -0.00000
     10       7.0866     -0.00000
     11       7.4707     -0.00000
     12       8.0115     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4453      1.00000
      2      -6.0491      1.00000
      3      -4.1180      1.00000
      4      -1.3101      1.00000
      5       1.3563      1.00000
      6       2.1546      1.00006
      7       3.1661     -0.00870
      8       4.8755     -0.00000
      9       5.6371     -0.00000
     10       7.0866     -0.00000
     11       7.4707     -0.00000
     12       8.0115     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4453      1.00000
      2      -6.0491      1.00000
      3      -4.1180      1.00000
      4      -1.3101      1.00000
      5       1.3563      1.00000
      6       2.1546      1.00006
      7       3.1661     -0.00870
      8       4.8755     -0.00000
      9       5.6371     -0.00000
     10       7.0866     -0.00000
     11       7.4707     -0.00000
     12       8.0115     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4453      1.00000
      2      -6.0491      1.00000
      3      -4.1180      1.00000
      4      -1.3101      1.00000
      5       1.3563      1.00000
      6       2.1546      1.00006
      7       3.1661     -0.00870
      8       4.8755     -0.00000
      9       5.6371     -0.00000
     10       7.0866     -0.00000
     11       7.4707     -0.00000
     12       8.0115     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4453      1.00000
      2      -6.0491      1.00000
      3      -4.1180      1.00000
      4      -1.3101      1.00000
      5       1.3563      1.00000
      6       2.1546      1.00006
      7       3.1661     -0.00870
      8       4.8755     -0.00000
      9       5.6371     -0.00000
     10       7.0866     -0.00000
     11       7.4707     -0.00000
     12       8.0115     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0250      1.00000
      2      -3.6275      1.00000
      3      -2.0173      1.00000
      4      -1.7746      1.00000
      5      -0.5932      1.00000
      6       1.0852      1.00000
      7       1.7270      1.00000
      8       4.1202     -0.00000
      9       4.3603     -0.00000
     10       6.5685     -0.00000
     11       7.0547     -0.00000
     12       7.8340     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0250      1.00000
      2      -3.6275      1.00000
      3      -2.0173      1.00000
      4      -1.7746      1.00000
      5      -0.5932      1.00000
      6       1.0852      1.00000
      7       1.7270      1.00000
      8       4.1202     -0.00000
      9       4.3603     -0.00000
     10       6.5685     -0.00000
     11       7.0547     -0.00000
     12       7.8340     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0250      1.00000
      2      -3.6275      1.00000
      3      -2.0173      1.00000
      4      -1.7746      1.00000
      5      -0.5932      1.00000
      6       1.0852      1.00000
      7       1.7270      1.00000
      8       4.1202     -0.00000
      9       4.3603     -0.00000
     10       6.5685     -0.00000
     11       7.0547     -0.00000
     12       7.8340     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0250      1.00000
      2      -3.6275      1.00000
      3      -2.0173      1.00000
      4      -1.7746      1.00000
      5      -0.5932      1.00000
      6       1.0852      1.00000
      7       1.7270      1.00000
      8       4.1202     -0.00000
      9       4.3603     -0.00000
     10       6.5685     -0.00000
     11       7.0547     -0.00000
     12       7.8340     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0250      1.00000
      2      -3.6275      1.00000
      3      -2.0173      1.00000
      4      -1.7746      1.00000
      5      -0.5932      1.00000
      6       1.0852      1.00000
      7       1.7270      1.00000
      8       4.1202     -0.00000
      9       4.3603     -0.00000
     10       6.5685     -0.00000
     11       7.0547     -0.00000
     12       7.8340     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0250      1.00000
      2      -3.6275      1.00000
      3      -2.0173      1.00000
      4      -1.7746      1.00000
      5      -0.5932      1.00000
      6       1.0852      1.00000
      7       1.7270      1.00000
      8       4.1202     -0.00000
      9       4.3603     -0.00000
     10       6.5685     -0.00000
     11       7.0547     -0.00000
     12       7.8340     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7471      1.00000
      2      -6.3525      1.00000
      3      -4.4205      1.00000
      4      -1.5929      1.00000
      5       1.5714      1.00000
      6       3.9856     -0.00000
      7       4.2476     -0.00000
      8       5.3115     -0.00000
      9       5.5406     -0.00000
     10       6.0200     -0.00000
     11       7.0850     -0.00000
     12       7.3825     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7471      1.00000
      2      -6.3525      1.00000
      3      -4.4205      1.00000
      4      -1.5929      1.00000
      5       1.5714      1.00000
      6       3.9856     -0.00000
      7       4.2476     -0.00000
      8       5.3115     -0.00000
      9       5.5406     -0.00000
     10       6.0200     -0.00000
     11       7.0850     -0.00000
     12       7.3825     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7471      1.00000
      2      -6.3525      1.00000
      3      -4.4205      1.00000
      4      -1.5929      1.00000
      5       1.5714      1.00000
      6       3.9856     -0.00000
      7       4.2476     -0.00000
      8       5.3115     -0.00000
      9       5.5406     -0.00000
     10       6.0200     -0.00000
     11       7.0850     -0.00000
     12       7.3825     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6304      1.00000
      2      -4.2319      1.00000
      3      -2.3158      1.00000
      4       0.1028      1.00000
      5       0.6629      1.00000
      6       1.9229      1.00000
      7       3.1574     -0.00979
      8       3.6525     -0.00000
      9       4.0098     -0.00000
     10       4.8542     -0.00000
     11       6.3546     -0.00000
     12       6.8989     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6304      1.00000
      2      -4.2319      1.00000
      3      -2.3158      1.00000
      4       0.1028      1.00000
      5       0.6629      1.00000
      6       1.9229      1.00000
      7       3.1574     -0.00980
      8       3.6525     -0.00000
      9       4.0098     -0.00000
     10       4.8542     -0.00000
     11       6.3546     -0.00000
     12       6.8989     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6304      1.00000
      2      -4.2319      1.00000
      3      -2.3158      1.00000
      4       0.1028      1.00000
      5       0.6629      1.00000
      6       1.9229      1.00000
      7       3.1574     -0.00980
      8       3.6525     -0.00000
      9       4.0098     -0.00000
     10       4.8542     -0.00000
     11       6.3546     -0.00000
     12       6.8989     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6304      1.00000
      2      -4.2319      1.00000
      3      -2.3158      1.00000
      4       0.1028      1.00000
      5       0.6629      1.00000
      6       1.9229      1.00000
      7       3.1574     -0.00979
      8       3.6525     -0.00000
      9       4.0098     -0.00000
     10       4.8542     -0.00000
     11       6.3546     -0.00000
     12       6.8989     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6304      1.00000
      2      -4.2319      1.00000
      3      -2.3158      1.00000
      4       0.1028      1.00000
      5       0.6629      1.00000
      6       1.9229      1.00000
      7       3.1574     -0.00979
      8       3.6525     -0.00000
      9       4.0098     -0.00000
     10       4.8542     -0.00000
     11       6.3546     -0.00000
     12       6.8989     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6304      1.00000
      2      -4.2319      1.00000
      3      -2.3158      1.00000
      4       0.1028      1.00000
      5       0.6629      1.00000
      6       1.9229      1.00000
      7       3.1574     -0.00980
      8       3.6525     -0.00000
      9       4.0098     -0.00000
     10       4.8542     -0.00000
     11       6.3546     -0.00000
     12       6.8989     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9211      1.00000
      2      -2.8949      1.00000
      3      -1.5564      1.00000
      4      -1.5446      1.00000
      5       0.0348      1.00000
      6       0.9013      1.00000
      7       2.6860      0.82181
      8       2.9920     -0.03273
      9       3.8548     -0.00000
     10       4.7933     -0.00000
     11       6.1608     -0.00000
     12       6.4489     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9211      1.00000
      2      -2.8949      1.00000
      3      -1.5564      1.00000
      4      -1.5446      1.00000
      5       0.0348      1.00000
      6       0.9013      1.00000
      7       2.6860      0.82180
      8       2.9920     -0.03273
      9       3.8548     -0.00000
     10       4.7933     -0.00000
     11       6.1608     -0.00000
     12       6.4489     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9211      1.00000
      2      -2.8949      1.00000
      3      -1.5564      1.00000
      4      -1.5446      1.00000
      5       0.0348      1.00000
      6       0.9013      1.00000
      7       2.6860      0.82180
      8       2.9920     -0.03273
      9       3.8548     -0.00000
     10       4.7933     -0.00000
     11       6.1608     -0.00000
     12       6.4489     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -1.8298      1.00000
      3      -0.2416      1.00000
      4      -0.2168      1.00000
      5      -0.0806      1.00000
      6       1.0084      1.00000
      7       1.2944      1.00000
      8       2.4399      1.02036
      9       3.6793     -0.00000
     10       3.7996     -0.00000
     11       5.9707     -0.00000
     12       6.1900     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -1.8298      1.00000
      3      -0.2416      1.00000
      4      -0.2168      1.00000
      5      -0.0806      1.00000
      6       1.0084      1.00000
      7       1.2944      1.00000
      8       2.4399      1.02036
      9       3.6794     -0.00000
     10       3.7996     -0.00000
     11       5.9704     -0.00000
     12       6.1847     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -1.8298      1.00000
      3      -0.2416      1.00000
      4      -0.2168      1.00000
      5      -0.0806      1.00000
      6       1.0084      1.00000
      7       1.2944      1.00000
      8       2.4399      1.02036
      9       3.6794     -0.00000
     10       3.7996     -0.00000
     11       5.9703     -0.00000
     12       6.1899     -0.00000
 Fermi energy:         2.7722610302

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3566      1.00000
      2      -9.9766      1.00000
      3      -8.0614      1.00000
      4      -5.2570      1.00000
      5      -1.9428      1.00000
      6       1.9998      1.00000
      7       4.4947     -0.00000
      8       6.5248     -0.00000
      9       6.6796     -0.00000
     10      10.8269      0.00000
     11      10.8470      0.00000
     12      15.5730      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0564      1.00000
      2      -9.6753      1.00000
      3      -7.7582      1.00000
      4      -4.9479      1.00000
      5      -1.6393      1.00000
      6       2.3002      1.00219
      7       4.7513     -0.00000
      8       6.7739     -0.00000
      9       6.9236     -0.00000
     10      10.9621      0.00000
     11      11.0651      0.00000
     12      11.9775      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0564      1.00000
      2      -9.6753      1.00000
      3      -7.7582      1.00000
      4      -4.9479      1.00000
      5      -1.6393      1.00000
      6       2.3002      1.00219
      7       4.7513     -0.00000
      8       6.7739     -0.00000
      9       6.9236     -0.00000
     10      10.9621      0.00000
     11      11.0651      0.00000
     12      11.9775      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0564      1.00000
      2      -9.6753      1.00000
      3      -7.7582      1.00000
      4      -4.9479      1.00000
      5      -1.6393      1.00000
      6       2.3002      1.00219
      7       4.7513     -0.00000
      8       6.7739     -0.00000
      9       6.9236     -0.00000
     10      10.9621      0.00000
     11      11.0651      0.00000
     12      11.9775      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1555      1.00000
      2      -8.7708      1.00000
      3      -6.8485      1.00000
      4      -4.0240      1.00000
      5      -0.7349      1.00000
      6       3.1475     -0.01143
      7       5.4872     -0.00000
      8       7.2149     -0.00000
      9       7.5781     -0.00000
     10       8.0929     -0.00000
     11       8.8025      0.00000
     12      10.4126      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1555      1.00000
      2      -8.7708      1.00000
      3      -6.8485      1.00000
      4      -4.0240      1.00000
      5      -0.7349      1.00000
      6       3.1475     -0.01143
      7       5.4872     -0.00000
      8       7.2149     -0.00000
      9       7.5781     -0.00000
     10       8.0929     -0.00000
     11       8.8025      0.00000
     12      10.4126      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1555      1.00000
      2      -8.7708      1.00000
      3      -6.8485      1.00000
      4      -4.0240      1.00000
      5      -0.7349      1.00000
      6       3.1475     -0.01143
      7       5.4872     -0.00000
      8       7.2149     -0.00000
      9       7.5781     -0.00000
     10       8.0929     -0.00000
     11       8.8025      0.00000
     12      10.4126      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6515      1.00000
      2      -7.2603      1.00000
      3      -5.3309      1.00000
      4      -2.4990      1.00000
      5       0.7234      1.00000
      6       3.2630     -0.00134
      7       4.5385     -0.00000
      8       5.0352     -0.00000
      9       6.4444     -0.00000
     10       6.9337     -0.00000
     11       8.7116      0.00000
     12       9.0599      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6515      1.00000
      2      -7.2603      1.00000
      3      -5.3309      1.00000
      4      -2.4990      1.00000
      5       0.7234      1.00000
      6       3.2630     -0.00134
      7       4.5385     -0.00000
      8       5.0352     -0.00000
      9       6.4444     -0.00000
     10       6.9337     -0.00000
     11       8.7100      0.00000
     12       9.0620      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6515      1.00000
      2      -7.2603      1.00000
      3      -5.3309      1.00000
      4      -2.4990      1.00000
      5       0.7234      1.00000
      6       3.2630     -0.00134
      7       4.5385     -0.00000
      8       5.0352     -0.00000
      9       6.4444     -0.00000
     10       6.9337     -0.00000
     11       8.7101      0.00000
     12       9.0529      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5388      1.00000
      2      -5.1390      1.00000
      3      -3.2162      1.00000
      4      -0.7648      1.00000
      5      -0.2175      1.00000
      6       1.0933      1.00000
      7       2.8578      0.17104
      8       3.0634     -0.02922
      9       5.5423     -0.00000
     10       6.5225     -0.00000
     11       8.2723      0.00000
     12       8.6798      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5388      1.00000
      2      -5.1390      1.00000
      3      -3.2162      1.00000
      4      -0.7648      1.00000
      5      -0.2175      1.00000
      6       1.0933      1.00000
      7       2.8578      0.17104
      8       3.0634     -0.02922
      9       5.5423     -0.00000
     10       6.5225     -0.00000
     11       8.2723      0.00000
     12       8.6842      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5388      1.00000
      2      -5.1390      1.00000
      3      -3.2162      1.00000
      4      -0.7648      1.00000
      5      -0.2175      1.00000
      6       1.0933      1.00000
      7       2.8578      0.17104
      8       3.0634     -0.02922
      9       5.5423     -0.00000
     10       6.5225     -0.00000
     11       8.2723      0.00000
     12       8.6803      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8244      1.00000
      2      -3.8069      1.00000
      3      -2.4606      1.00000
      4      -2.4253      1.00000
      5      -0.8244      1.00000
      6       0.0219      1.00000
      7       2.3751      1.00846
      8       2.6354      0.95039
      9       5.2637     -0.00000
     10       5.6605     -0.00000
     11       8.4435      0.00000
     12       9.0066      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8244      1.00000
      2      -3.8069      1.00000
      3      -2.4606      1.00000
      4      -2.4253      1.00000
      5      -0.8244      1.00000
      6       0.0219      1.00000
      7       2.3751      1.00846
      8       2.6354      0.95039
      9       5.2637     -0.00000
     10       5.6605     -0.00000
     11       8.4435      0.00000
     12       9.2129      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8244      1.00000
      2      -3.8069      1.00000
      3      -2.4606      1.00000
      4      -2.4253      1.00000
      5      -0.8244      1.00000
      6       0.0219      1.00000
      7       2.3751      1.00846
      8       2.6354      0.95039
      9       5.2637     -0.00000
     10       5.6605     -0.00000
     11       8.4435      0.00000
     12       9.0338      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4559      1.00000
      2      -9.0724      1.00000
      3      -7.1518      1.00000
      4      -4.3313      1.00000
      5      -1.0352      1.00000
      6       2.8755      0.11677
      7       5.2535     -0.00000
      8       7.2514     -0.00000
      9       7.3827     -0.00000
     10       9.9242      0.00000
     11       9.9383      0.00000
     12      10.8923      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4559      1.00000
      2      -9.0724      1.00000
      3      -7.1518      1.00000
      4      -4.3313      1.00000
      5      -1.0352      1.00000
      6       2.8755      0.11677
      7       5.2535     -0.00000
      8       7.2514     -0.00000
      9       7.3827     -0.00000
     10       9.9242      0.00000
     11       9.9383      0.00000
     12      10.8843      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4559      1.00000
      2      -9.0724      1.00000
      3      -7.1518      1.00000
      4      -4.3313      1.00000
      5      -1.0352      1.00000
      6       2.8755      0.11677
      7       5.2535     -0.00000
      8       7.2514     -0.00000
      9       7.3827     -0.00000
     10       9.9242      0.00000
     11       9.9383      0.00000
     12      10.8871      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2535      1.00000
      2      -7.8651      1.00000
      3      -5.9380      1.00000
      4      -3.1050      1.00000
      5       0.1570      1.00000
      6       3.8845     -0.00000
      7       5.6084     -0.00000
      8       6.4054     -0.00000
      9       6.9663     -0.00000
     10       7.9976     -0.00000
     11       8.3923      0.00000
     12       8.5513      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2535      1.00000
      2      -7.8651      1.00000
      3      -5.9380      1.00000
      4      -3.1050      1.00000
      5       0.1570      1.00000
      6       3.8845     -0.00000
      7       5.6084     -0.00000
      8       6.4054     -0.00000
      9       6.9663     -0.00000
     10       7.9976     -0.00000
     11       8.3923      0.00000
     12       8.5513      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2535      1.00000
      2      -7.8651      1.00000
      3      -5.9380      1.00000
      4      -3.1050      1.00000
      5       0.1570      1.00000
      6       3.8845     -0.00000
      7       5.6084     -0.00000
      8       6.4054     -0.00000
      9       6.9663     -0.00000
     10       7.9976     -0.00000
     11       8.3923      0.00000
     12       8.5513      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2535      1.00000
      2      -7.8651      1.00000
      3      -5.9380      1.00000
      4      -3.1050      1.00000
      5       0.1570      1.00000
      6       3.8845     -0.00000
      7       5.6084     -0.00000
      8       6.4054     -0.00000
      9       6.9663     -0.00000
     10       7.9976     -0.00000
     11       8.3923      0.00000
     12       8.5513      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2535      1.00000
      2      -7.8651      1.00000
      3      -5.9380      1.00000
      4      -3.1050      1.00000
      5       0.1570      1.00000
      6       3.8845     -0.00000
      7       5.6084     -0.00000
      8       6.4054     -0.00000
      9       6.9663     -0.00000
     10       7.9976     -0.00000
     11       8.3923      0.00000
     12       8.5513      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2535      1.00000
      2      -7.8651      1.00000
      3      -5.9380      1.00000
      4      -3.1050      1.00000
      5       0.1570      1.00000
      6       3.8845     -0.00000
      7       5.6084     -0.00000
      8       6.4054     -0.00000
      9       6.9663     -0.00000
     10       7.9976     -0.00000
     11       8.3923      0.00000
     12       8.5513      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4453      1.00000
      2      -6.0491      1.00000
      3      -4.1181      1.00000
      4      -1.3101      1.00000
      5       1.3563      1.00000
      6       2.1546      1.00006
      7       3.1661     -0.00870
      8       4.8755     -0.00000
      9       5.6371     -0.00000
     10       7.0866     -0.00000
     11       7.4707     -0.00000
     12       8.0115     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4453      1.00000
      2      -6.0491      1.00000
      3      -4.1181      1.00000
      4      -1.3101      1.00000
      5       1.3563      1.00000
      6       2.1546      1.00006
      7       3.1661     -0.00870
      8       4.8755     -0.00000
      9       5.6371     -0.00000
     10       7.0866     -0.00000
     11       7.4707     -0.00000
     12       8.0115     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4453      1.00000
      2      -6.0491      1.00000
      3      -4.1181      1.00000
      4      -1.3101      1.00000
      5       1.3563      1.00000
      6       2.1546      1.00006
      7       3.1661     -0.00870
      8       4.8755     -0.00000
      9       5.6371     -0.00000
     10       7.0866     -0.00000
     11       7.4707     -0.00000
     12       8.0115     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4453      1.00000
      2      -6.0491      1.00000
      3      -4.1181      1.00000
      4      -1.3101      1.00000
      5       1.3563      1.00000
      6       2.1546      1.00006
      7       3.1661     -0.00870
      8       4.8755     -0.00000
      9       5.6371     -0.00000
     10       7.0866     -0.00000
     11       7.4707     -0.00000
     12       8.0115     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4453      1.00000
      2      -6.0491      1.00000
      3      -4.1181      1.00000
      4      -1.3101      1.00000
      5       1.3563      1.00000
      6       2.1546      1.00006
      7       3.1661     -0.00870
      8       4.8755     -0.00000
      9       5.6371     -0.00000
     10       7.0866     -0.00000
     11       7.4707     -0.00000
     12       8.0115     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4453      1.00000
      2      -6.0491      1.00000
      3      -4.1181      1.00000
      4      -1.3101      1.00000
      5       1.3563      1.00000
      6       2.1546      1.00006
      7       3.1661     -0.00870
      8       4.8755     -0.00000
      9       5.6371     -0.00000
     10       7.0866     -0.00000
     11       7.4707     -0.00000
     12       8.0115     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0250      1.00000
      2      -3.6275      1.00000
      3      -2.0173      1.00000
      4      -1.7746      1.00000
      5      -0.5932      1.00000
      6       1.0852      1.00000
      7       1.7270      1.00000
      8       4.1202     -0.00000
      9       4.3603     -0.00000
     10       6.5685     -0.00000
     11       7.0547     -0.00000
     12       7.8340     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0250      1.00000
      2      -3.6275      1.00000
      3      -2.0173      1.00000
      4      -1.7746      1.00000
      5      -0.5932      1.00000
      6       1.0852      1.00000
      7       1.7270      1.00000
      8       4.1202     -0.00000
      9       4.3603     -0.00000
     10       6.5685     -0.00000
     11       7.0547     -0.00000
     12       7.8340     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0250      1.00000
      2      -3.6275      1.00000
      3      -2.0173      1.00000
      4      -1.7746      1.00000
      5      -0.5932      1.00000
      6       1.0852      1.00000
      7       1.7270      1.00000
      8       4.1202     -0.00000
      9       4.3603     -0.00000
     10       6.5685     -0.00000
     11       7.0547     -0.00000
     12       7.8340     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0250      1.00000
      2      -3.6275      1.00000
      3      -2.0173      1.00000
      4      -1.7746      1.00000
      5      -0.5932      1.00000
      6       1.0852      1.00000
      7       1.7270      1.00000
      8       4.1202     -0.00000
      9       4.3603     -0.00000
     10       6.5685     -0.00000
     11       7.0547     -0.00000
     12       7.8340     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0250      1.00000
      2      -3.6275      1.00000
      3      -2.0173      1.00000
      4      -1.7746      1.00000
      5      -0.5932      1.00000
      6       1.0852      1.00000
      7       1.7270      1.00000
      8       4.1202     -0.00000
      9       4.3603     -0.00000
     10       6.5685     -0.00000
     11       7.0547     -0.00000
     12       7.8340     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.0250      1.00000
      2      -3.6275      1.00000
      3      -2.0173      1.00000
      4      -1.7746      1.00000
      5      -0.5932      1.00000
      6       1.0852      1.00000
      7       1.7270      1.00000
      8       4.1202     -0.00000
      9       4.3603     -0.00000
     10       6.5685     -0.00000
     11       7.0547     -0.00000
     12       7.8340     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7471      1.00000
      2      -6.3525      1.00000
      3      -4.4205      1.00000
      4      -1.5929      1.00000
      5       1.5714      1.00000
      6       3.9856     -0.00000
      7       4.2476     -0.00000
      8       5.3115     -0.00000
      9       5.5406     -0.00000
     10       6.0200     -0.00000
     11       7.0850     -0.00000
     12       7.3825     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7471      1.00000
      2      -6.3525      1.00000
      3      -4.4205      1.00000
      4      -1.5929      1.00000
      5       1.5714      1.00000
      6       3.9856     -0.00000
      7       4.2476     -0.00000
      8       5.3115     -0.00000
      9       5.5406     -0.00000
     10       6.0200     -0.00000
     11       7.0850     -0.00000
     12       7.3825     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7471      1.00000
      2      -6.3525      1.00000
      3      -4.4205      1.00000
      4      -1.5929      1.00000
      5       1.5714      1.00000
      6       3.9856     -0.00000
      7       4.2476     -0.00000
      8       5.3115     -0.00000
      9       5.5406     -0.00000
     10       6.0200     -0.00000
     11       7.0850     -0.00000
     12       7.3825     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6304      1.00000
      2      -4.2319      1.00000
      3      -2.3158      1.00000
      4       0.1028      1.00000
      5       0.6629      1.00000
      6       1.9229      1.00000
      7       3.1574     -0.00979
      8       3.6525     -0.00000
      9       4.0098     -0.00000
     10       4.8542     -0.00000
     11       6.3546     -0.00000
     12       6.8989     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6304      1.00000
      2      -4.2319      1.00000
      3      -2.3158      1.00000
      4       0.1028      1.00000
      5       0.6629      1.00000
      6       1.9229      1.00000
      7       3.1574     -0.00979
      8       3.6525     -0.00000
      9       4.0098     -0.00000
     10       4.8542     -0.00000
     11       6.3546     -0.00000
     12       6.8989     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6304      1.00000
      2      -4.2319      1.00000
      3      -2.3158      1.00000
      4       0.1028      1.00000
      5       0.6629      1.00000
      6       1.9229      1.00000
      7       3.1574     -0.00979
      8       3.6525     -0.00000
      9       4.0098     -0.00000
     10       4.8542     -0.00000
     11       6.3546     -0.00000
     12       6.8989     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.6304      1.00000
      2      -4.2319      1.00000
      3      -2.3158      1.00000
      4       0.1028      1.00000
      5       0.6629      1.00000
      6       1.9229      1.00000
      7       3.1574     -0.00979
      8       3.6525     -0.00000
      9       4.0098     -0.00000
     10       4.8542     -0.00000
     11       6.3546     -0.00000
     12       6.8989     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6304      1.00000
      2      -4.2319      1.00000
      3      -2.3158      1.00000
      4       0.1028      1.00000
      5       0.6629      1.00000
      6       1.9229      1.00000
      7       3.1574     -0.00979
      8       3.6525     -0.00000
      9       4.0098     -0.00000
     10       4.8542     -0.00000
     11       6.3546     -0.00000
     12       6.8989     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.6304      1.00000
      2      -4.2319      1.00000
      3      -2.3158      1.00000
      4       0.1028      1.00000
      5       0.6629      1.00000
      6       1.9229      1.00000
      7       3.1574     -0.00979
      8       3.6525     -0.00000
      9       4.0098     -0.00000
     10       4.8542     -0.00000
     11       6.3546     -0.00000
     12       6.8989     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.9211      1.00000
      2      -2.8949      1.00000
      3      -1.5564      1.00000
      4      -1.5446      1.00000
      5       0.0348      1.00000
      6       0.9013      1.00000
      7       2.6860      0.82180
      8       2.9920     -0.03273
      9       3.8548     -0.00000
     10       4.7933     -0.00000
     11       6.1608     -0.00000
     12       6.4489     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9211      1.00000
      2      -2.8949      1.00000
      3      -1.5564      1.00000
      4      -1.5446      1.00000
      5       0.0348      1.00000
      6       0.9013      1.00000
      7       2.6860      0.82180
      8       2.9920     -0.03273
      9       3.8549     -0.00000
     10       4.7933     -0.00000
     11       6.1608     -0.00000
     12       6.4489     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9211      1.00000
      2      -2.8949      1.00000
      3      -1.5564      1.00000
      4      -1.5446      1.00000
      5       0.0348      1.00000
      6       0.9013      1.00000
      7       2.6860      0.82181
      8       2.9920     -0.03273
      9       3.8549     -0.00000
     10       4.7933     -0.00000
     11       6.1608     -0.00000
     12       6.4489     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -1.8298      1.00000
      3      -0.2416      1.00000
      4      -0.2168      1.00000
      5      -0.0806      1.00000
      6       1.0084      1.00000
      7       1.2944      1.00000
      8       2.4399      1.02036
      9       3.6794     -0.00000
     10       3.7996     -0.00000
     11       5.9705     -0.00000
     12       6.1904     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -1.8298      1.00000
      3      -0.2416      1.00000
      4      -0.2168      1.00000
      5      -0.0806      1.00000
      6       1.0084      1.00000
      7       1.2944      1.00000
      8       2.4399      1.02036
      9       3.6793     -0.00000
     10       3.7996     -0.00000
     11       5.9704     -0.00000
     12       6.1906     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -1.8298      1.00000
      3      -0.2416      1.00000
      4      -0.2168      1.00000
      5      -0.0806      1.00000
      6       1.0084      1.00000
      7       1.2944      1.00000
      8       2.4399      1.02036
      9       3.6794     -0.00000
     10       3.7996     -0.00000
     11       5.9704     -0.00000
     12       6.1904     -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   5.470  -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  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000  -0.000  15.781  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.773
 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   5.470  -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  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000  -0.000  15.781  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
116.473 -62.204   0.000  -0.195   0.000  -0.000  -0.003  -0.000
-62.204  33.222  -0.000   0.095  -0.000   0.000   0.003   0.000
  0.000  -0.000   2.095   0.000  -0.000  -0.325  -0.000   0.000
 -0.195   0.095   0.000   1.622   0.000  -0.000  -0.249  -0.000
  0.000  -0.000  -0.000   0.000   2.095   0.000  -0.000  -0.325
 -0.000   0.000  -0.325  -0.000   0.000   0.050   0.000  -0.000
 -0.003   0.003  -0.000  -0.249  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.325  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    114.1636: real time    115.0352
    FORNL :  cpu time      0.3477: real time      0.3526
    FORCOR:  cpu time      1.8763: 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
 -----------------------------------------------------------------------------------------------
   -.918E-06 -.654E-06 0.155E+03   0.464E-13 0.277E-13 -.154E+03   0.123E-05 0.842E-06 -.958E+00
   0.383E-05 0.255E-05 0.522E+02   -.148E-12 -.836E-13 -.525E+02   -.406E-05 -.315E-05 0.246E+00
   0.906E-06 0.684E-05 -.527E+02   0.139E-12 0.882E-13 0.529E+02   -.767E-06 -.825E-05 -.172E+00
   0.129E-05 0.121E-05 -.154E+03   -.365E-13 -.275E-13 0.154E+03   -.146E-05 -.199E-05 0.887E+00
 -----------------------------------------------------------------------------------------------
   0.552E-05 0.107E-04 -.136E-02   0.721E-15 0.484E-14 0.000E+00   -.506E-05 -.126E-04 0.299E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000001     -0.070021
      1.42873      0.82488      2.36339        -0.000001     -0.000000      0.005244
      2.85746      1.64976      4.66284         0.000000     -0.000001      0.035727
      0.00000      0.00000      7.04209         0.000000      0.000000      0.029051
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000002      0.001402


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.97865913 eV

  energy  without entropy=      -10.98051657  energy(sigma->0) =      -10.97927828
 
 d Force = 0.4728343E-03[ 0.446E-03, 0.499E-03]  d Energy = 0.4657344E-03 0.710E-05
 d Force = 0.1352278E+01[ 0.135E+01, 0.135E+01]  d Ewald  = 0.1352278E+01-0.292E-07


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


    POTLOK:  cpu time      1.8821: real time      1.8936


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.104E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  19.1334
 eigenvalue spectrum of G is 19.1334


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


    WAVPRE:  cpu time      0.0055: real time      0.0674
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0404: real time      0.0406
    POTLOK:  cpu time      1.8827: real time      1.8947
    EDDIAG:  cpu time    155.3240: real time    156.6257
    CHARGE:  cpu time      0.1554: real time      0.1572
 writing wavefunctions
     LOOP+:  cpu time   1842.5543: real time   1859.1567


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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2365: real time      1.2425
    TRIAL :  cpu time    155.1742: real time    156.5095
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1557: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    157.2163: real time    158.5652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1955033E-01  (-0.1157333E-01)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0024996 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -500.76106914
  -exchange      EXHF   =        26.42147637
  -V(xc)+E(xc)   XCENC  =       -66.91460591
  PAW double counting   =     81222.99537404   -81142.22649171
  entropy T*S    EENTRO =        -0.00021164
  eigenvalues    EBANDS =       -33.31185974
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95909887 eV

  energy without entropy =      -10.95888724  energy(sigma->0) =      -10.95902833
  exchange ACFDT corr.  =        -0.00179058  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6488
    SETDIJ:  cpu time      1.2320: real time      1.2376
    TRIAL :  cpu time    155.4044: real time    156.7410
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1559: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    157.4378: real time    158.7874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8117008E-02  (-0.7440829E-02)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part       -0.0024675 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -499.57880024
  -exchange      EXHF   =        26.41228592
  -V(xc)+E(xc)   XCENC  =       -66.91769764
  PAW double counting   =     81209.70834815   -81128.93918780
  entropy T*S    EENTRO =        -0.00041909
  eigenvalues    EBANDS =       -34.48981644
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96721588 eV

  energy without entropy =      -10.96679680  energy(sigma->0) =      -10.96707619
  exchange ACFDT corr.  =        -0.00199615  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6489
    SETDIJ:  cpu time      1.2377: real time      1.2435
    TRIAL :  cpu time    155.1329: real time    156.4595
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.1724: real time    158.5123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5592221E-02  (-0.5000028E-02)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.0024514 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -498.83261390
  -exchange      EXHF   =        26.40516921
  -V(xc)+E(xc)   XCENC  =       -66.92010462
  PAW double counting   =     81192.72964083   -81111.96039495
  entropy T*S    EENTRO =        -0.00029265
  eigenvalues    EBANDS =       -35.23194941
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97280810 eV

  energy without entropy =      -10.97251546  energy(sigma->0) =      -10.97271055
  exchange ACFDT corr.  =        -0.00212686  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2434: real time      1.2491
    TRIAL :  cpu time    155.2415: real time    156.5741
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1557: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.2857: real time    158.6317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3583515E-02  (-0.2491983E-02)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0024466 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -498.96281430
  -exchange      EXHF   =        26.40401873
  -V(xc)+E(xc)   XCENC  =       -66.92055091
  PAW double counting   =     81182.54998741   -81101.78084337
  entropy T*S    EENTRO =        -0.00008540
  eigenvalues    EBANDS =       -35.10376035
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97639162 eV

  energy without entropy =      -10.97630622  energy(sigma->0) =      -10.97636315
  exchange ACFDT corr.  =        -0.00206521  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6486
    SETDIJ:  cpu time      1.2343: real time      1.2403
    TRIAL :  cpu time    155.3501: real time    156.6841
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.3864: real time    158.7333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794446E-02  (-0.1173574E-02)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0024389 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -499.36971183
  -exchange      EXHF   =        26.40582341
  -V(xc)+E(xc)   XCENC  =       -66.92000210
  PAW double counting   =     81198.01709207   -81117.24833610
  entropy T*S    EENTRO =        -0.00000247
  eigenvalues    EBANDS =       -34.70082993
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97818606 eV

  energy without entropy =      -10.97818360  energy(sigma->0) =      -10.97818524
  exchange ACFDT corr.  =        -0.00195968  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2349: real time      1.2406
    TRIAL :  cpu time    155.3765: real time    156.7124
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.4130: real time    158.7620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8075709E-03  (-0.6134743E-03)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0024215 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -499.53602490
  -exchange      EXHF   =        26.40715237
  -V(xc)+E(xc)   XCENC  =       -66.91956383
  PAW double counting   =     81245.66670392   -81164.89817525
  entropy T*S    EENTRO =        -0.00003470
  eigenvalues    EBANDS =       -34.53694729
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97899364 eV

  energy without entropy =      -10.97895894  energy(sigma->0) =      -10.97898207
  exchange ACFDT corr.  =        -0.00192435  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2356: real time      1.2413
    TRIAL :  cpu time    155.0488: real time    156.3721
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1565: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    157.0860: real time    158.4227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4652622E-03  (-0.3378953E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0023966 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -499.44755016
  -exchange      EXHF   =        26.40720275
  -V(xc)+E(xc)   XCENC  =       -66.91952322
  PAW double counting   =     81314.34511381   -81233.57669203
  entropy T*S    EENTRO =        -0.00007583
  eigenvalues    EBANDS =       -34.62583917
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97945890 eV

  energy without entropy =      -10.97938307  energy(sigma->0) =      -10.97943362
  exchange ACFDT corr.  =        -0.00194440  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2401: real time      1.2460
    TRIAL :  cpu time    155.1251: real time    156.4614
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1565: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time    157.1676: real time    158.5170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2390993E-03  (-0.1992756E-03)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0023686 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -499.33670152
  -exchange      EXHF   =        26.40684972
  -V(xc)+E(xc)   XCENC  =       -66.91961083
  PAW double counting   =     81386.29720441   -81305.52880215
  entropy T*S    EENTRO =        -0.00007133
  eigenvalues    EBANDS =       -34.73642560
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97969800 eV

  energy without entropy =      -10.97962666  energy(sigma->0) =      -10.97967422
  exchange ACFDT corr.  =        -0.00196926  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6484
    SETDIJ:  cpu time      1.2415: real time      1.2472
    TRIAL :  cpu time    155.4361: real time    156.7699
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1564: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.4792: real time    158.8259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1678830E-03  (-0.1494590E-03)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0023408 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -499.33461834
  -exchange      EXHF   =        26.40675691
  -V(xc)+E(xc)   XCENC  =       -66.91962078
  PAW double counting   =     81451.42818484   -81370.65976701
  entropy T*S    EENTRO =        -0.00004222
  eigenvalues    EBANDS =       -34.73859397
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97986588 eV

  energy without entropy =      -10.97982366  energy(sigma->0) =      -10.97985181
  exchange ACFDT corr.  =        -0.00196961  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2430: real time      1.2487
    TRIAL :  cpu time    155.2134: real time    156.5592
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1555: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    157.2570: real time    158.6158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1154678E-03  (-0.7900905E-04)
 number of electron      12.0000000 magnetization       0.0000014
 augmentation part       -0.0023144 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -499.39122836
  -exchange      EXHF   =        26.40679735
  -V(xc)+E(xc)   XCENC  =       -66.91959517
  PAW double counting   =     81508.49268321   -81427.72417965
  entropy T*S    EENTRO =        -0.00002621
  eigenvalues    EBANDS =       -34.68228031
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97998135 eV

  energy without entropy =      -10.97995514  energy(sigma->0) =      -10.97997261
  exchange ACFDT corr.  =        -0.00195656  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2431: real time      1.2490
    TRIAL :  cpu time    155.0448: real time    156.3801
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1557: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    157.0887: real time    158.4370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6180964E-04  (-0.4184894E-04)
 number of electron      12.0000000 magnetization       0.0000017
 augmentation part       -0.0022920 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -499.41807986
  -exchange      EXHF   =        26.40668787
  -V(xc)+E(xc)   XCENC  =       -66.91962269
  PAW double counting   =     81560.89817011   -81480.12965554
  entropy T*S    EENTRO =        -0.00003215
  eigenvalues    EBANDS =       -34.65538064
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98004316 eV

  energy without entropy =      -10.98001100  energy(sigma->0) =      -10.98003244
  exchange ACFDT corr.  =        -0.00195035  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6486
    SETDIJ:  cpu time      1.2438: real time      1.2494
    TRIAL :  cpu time    155.0233: real time    156.3498
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.0686: real time    158.4082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3214553E-04  (-0.2106045E-04)
 number of electron      12.0000000 magnetization       0.0000020
 augmentation part       -0.0022743 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -499.39557664
  -exchange      EXHF   =        26.40641596
  -V(xc)+E(xc)   XCENC  =       -66.91970601
  PAW double counting   =     81607.26120578   -81526.49267226
  entropy T*S    EENTRO =        -0.00004343
  eigenvalues    EBANDS =       -34.67757379
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98007530 eV

  energy without entropy =      -10.98003187  energy(sigma->0) =      -10.98006083
  exchange ACFDT corr.  =        -0.00195566  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2411: real time      1.2470
    TRIAL :  cpu time    155.0458: real time    156.3739
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1570: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time    157.0894: real time    158.4304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1614801E-04  (-0.9736210E-05)
 number of electron      12.0000000 magnetization       0.0000022
 augmentation part       -0.0022605 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -499.36433062
  -exchange      EXHF   =        26.40617961
  -V(xc)+E(xc)   XCENC  =       -66.91977952
  PAW double counting   =     81646.15416887   -81565.38565365
  entropy T*S    EENTRO =        -0.00004591
  eigenvalues    EBANDS =       -34.70849651
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98009145 eV

  energy without entropy =      -10.98004554  energy(sigma->0) =      -10.98007615
  exchange ACFDT corr.  =        -0.00196357  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6485
    SETDIJ:  cpu time      1.2448: real time      1.2505
    TRIAL :  cpu time    155.4278: real time    156.7647
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    154.9374: real time    156.2384
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    312.4114: real time    315.0624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7463503E-05  (-0.5710906E-05)
 number of electron      12.0000000 magnetization       0.0000024
 augmentation part       -0.0022492 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       267.92843066
  -Hartree energ DENC   =      -499.35670176
  -exchange      EXHF   =        26.40614565
  -V(xc)+E(xc)   XCENC  =       -66.91980020
  PAW double counting   =     81677.74420817   -81596.97572765
  entropy T*S    EENTRO =        -0.00004063
  eigenvalues    EBANDS =       -34.71600414
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98009891 eV

  energy without entropy =      -10.98005828  energy(sigma->0) =      -10.98008537
  exchange ACFDT corr.  =        -0.00196648  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9840


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4834       2 -70.3939       3 -70.3939       4 -70.4836
 
 
 
 E-fermi :   2.7643     XC(G=0):  -4.7942     alpha+bet : -8.1680

 Fermi energy:         2.7643307636

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3292      1.00000
      2      -9.9674      1.00000
      3      -8.0585      1.00000
      4      -5.2860      1.00000
      5      -1.9561      1.00000
      6       1.9478      1.00000
      7       4.4814     -0.00000
      8       6.5204     -0.00000
      9       6.6637     -0.00000
     10      10.8072      0.00000
     11      10.8479      0.00000
     12      15.5687      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0289      1.00000
      2      -9.6660      1.00000
      3      -7.7551      1.00000
      4      -4.9766      1.00000
      5      -1.6521      1.00000
      6       2.2496      1.00090
      7       4.7384     -0.00000
      8       6.7699     -0.00000
      9       6.9082     -0.00000
     10      10.9507      0.00000
     11      11.0644      0.00000
     12      11.9961      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0289      1.00000
      2      -9.6660      1.00000
      3      -7.7551      1.00000
      4      -4.9766      1.00000
      5      -1.6521      1.00000
      6       2.2496      1.00090
      7       4.7384     -0.00000
      8       6.7699     -0.00000
      9       6.9082     -0.00000
     10      10.9507      0.00000
     11      11.0644      0.00000
     12      11.9961      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0289      1.00000
      2      -9.6660      1.00000
      3      -7.7551      1.00000
      4      -4.9766      1.00000
      5      -1.6521      1.00000
      6       2.2496      1.00090
      7       4.7384     -0.00000
      8       6.7699     -0.00000
      9       6.9082     -0.00000
     10      10.9507      0.00000
     11      11.0644      0.00000
     12      11.9961      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1276      1.00000
      2      -8.7612      1.00000
      3      -6.8447      1.00000
      4      -4.0519      1.00000
      5      -0.7463      1.00000
      6       3.1021     -0.01831
      7       5.4758     -0.00000
      8       7.2266     -0.00000
      9       7.5706     -0.00000
     10       8.0954     -0.00000
     11       8.8123      0.00000
     12      10.4156      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1276      1.00000
      2      -8.7612      1.00000
      3      -6.8447      1.00000
      4      -4.0519      1.00000
      5      -0.7463      1.00000
      6       3.1021     -0.01831
      7       5.4758     -0.00000
      8       7.2266     -0.00000
      9       7.5706     -0.00000
     10       8.0954     -0.00000
     11       8.8123      0.00000
     12      10.4156      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1276      1.00000
      2      -8.7612      1.00000
      3      -6.8447      1.00000
      4      -4.0519      1.00000
      5      -0.7463      1.00000
      6       3.1021     -0.01831
      7       5.4758     -0.00000
      8       7.2266     -0.00000
      9       7.5706     -0.00000
     10       8.0954     -0.00000
     11       8.8123      0.00000
     12      10.4156      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6229      1.00000
      2      -7.2501      1.00000
      3      -5.3261      1.00000
      4      -2.5254      1.00000
      5       0.7149      1.00000
      6       3.2844     -0.00067
      7       4.5283     -0.00000
      8       5.0201     -0.00000
      9       6.4472     -0.00000
     10       6.9275     -0.00000
     11       8.6952      0.00000
     12       8.9658      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6229      1.00000
      2      -7.2501      1.00000
      3      -5.3261      1.00000
      4      -2.5254      1.00000
      5       0.7149      1.00000
      6       3.2844     -0.00067
      7       4.5283     -0.00000
      8       5.0201     -0.00000
      9       6.4472     -0.00000
     10       6.9275     -0.00000
     11       8.6949      0.00000
     12       8.9998      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6229      1.00000
      2      -7.2501      1.00000
      3      -5.3261      1.00000
      4      -2.5254      1.00000
      5       0.7149      1.00000
      6       3.2844     -0.00067
      7       4.5283     -0.00000
      8       5.0201     -0.00000
      9       6.4472     -0.00000
     10       6.9275     -0.00000
     11       8.6948      0.00000
     12       8.9908      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5093      1.00000
      2      -5.1282      1.00000
      3      -3.2098      1.00000
      4      -0.7571      1.00000
      5      -0.2158      1.00000
      6       1.0996      1.00000
      7       2.8588      0.14213
      8       3.0596     -0.02806
      9       5.5192     -0.00000
     10       6.4845     -0.00000
     11       8.2597      0.00000
     12       9.0561      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5093      1.00000
      2      -5.1282      1.00000
      3      -3.2098      1.00000
      4      -0.7571      1.00000
      5      -0.2158      1.00000
      6       1.0996      1.00000
      7       2.8588      0.14214
      8       3.0596     -0.02806
      9       5.5192     -0.00000
     10       6.4845     -0.00000
     11       8.2597      0.00000
     12       9.7160      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5093      1.00000
      2      -5.1282      1.00000
      3      -3.2098      1.00000
      4      -0.7571      1.00000
      5      -0.2158      1.00000
      6       1.0996      1.00000
      7       2.8588      0.14210
      8       3.0596     -0.02806
      9       5.5192     -0.00000
     10       6.4845     -0.00000
     11       8.2597      0.00000
     12       8.6772      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7945      1.00000
      2      -3.7757      1.00000
      3      -2.4485      1.00000
      4      -2.4138      1.00000
      5      -0.8168      1.00000
      6       0.0257      1.00000
      7       2.3542      1.00694
      8       2.6066      0.98228
      9       5.2591     -0.00000
     10       5.6468     -0.00000
     11       8.4070      0.00000
     12       9.5107      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7945      1.00000
      2      -3.7757      1.00000
      3      -2.4485      1.00000
      4      -2.4138      1.00000
      5      -0.8168      1.00000
      6       0.0257      1.00000
      7       2.3542      1.00694
      8       2.6066      0.98228
      9       5.2591     -0.00000
     10       5.6468     -0.00000
     11       8.4070      0.00000
     12       9.0913      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7945      1.00000
      2      -3.7757      1.00000
      3      -2.4485      1.00000
      4      -2.4138      1.00000
      5      -0.8168      1.00000
      6       0.0257      1.00000
      7       2.3542      1.00694
      8       2.6066      0.98231
      9       5.2591     -0.00000
     10       5.6468     -0.00000
     11       8.4070      0.00000
     12       9.0019      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4281      1.00000
      2      -9.0629      1.00000
      3      -7.1483      1.00000
      4      -4.3596      1.00000
      5      -1.0472      1.00000
      6       2.8281      0.23235
      7       5.2414     -0.00000
      8       7.2486     -0.00000
      9       7.3693     -0.00000
     10       9.9503      0.00000
     11       9.9634      0.00000
     12      10.9229      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4281      1.00000
      2      -9.0629      1.00000
      3      -7.1483      1.00000
      4      -4.3596      1.00000
      5      -1.0472      1.00000
      6       2.8281      0.23235
      7       5.2414     -0.00000
      8       7.2486     -0.00000
      9       7.3693     -0.00000
     10       9.9503      0.00000
     11       9.9634      0.00000
     12      10.9007      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4281      1.00000
      2      -9.0629      1.00000
      3      -7.1483      1.00000
      4      -4.3595      1.00000
      5      -1.0472      1.00000
      6       2.8281      0.23235
      7       5.2414     -0.00000
      8       7.2486     -0.00000
      9       7.3693     -0.00000
     10       9.9503      0.00000
     11       9.9634      0.00000
     12      10.9015      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2252      1.00000
      2      -7.8551      1.00000
      3      -5.9336      1.00000
      4      -3.1320      1.00000
      5       0.1469      1.00000
      6       3.8488     -0.00000
      7       5.6240     -0.00000
      8       6.4035     -0.00000
      9       6.9738     -0.00000
     10       8.0097     -0.00000
     11       8.3900      0.00000
     12       8.5568      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2252      1.00000
      2      -7.8551      1.00000
      3      -5.9336      1.00000
      4      -3.1320      1.00000
      5       0.1469      1.00000
      6       3.8488     -0.00000
      7       5.6240     -0.00000
      8       6.4035     -0.00000
      9       6.9738     -0.00000
     10       8.0097     -0.00000
     11       8.3900      0.00000
     12       8.5568      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2252      1.00000
      2      -7.8551      1.00000
      3      -5.9336      1.00000
      4      -3.1320      1.00000
      5       0.1469      1.00000
      6       3.8488     -0.00000
      7       5.6240     -0.00000
      8       6.4035     -0.00000
      9       6.9738     -0.00000
     10       8.0097     -0.00000
     11       8.3900      0.00000
     12       8.5568      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2252      1.00000
      2      -7.8551      1.00000
      3      -5.9336      1.00000
      4      -3.1320      1.00000
      5       0.1469      1.00000
      6       3.8488     -0.00000
      7       5.6240     -0.00000
      8       6.4035     -0.00000
      9       6.9738     -0.00000
     10       8.0097     -0.00000
     11       8.3900      0.00000
     12       8.5568      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2252      1.00000
      2      -7.8551      1.00000
      3      -5.9336      1.00000
      4      -3.1320      1.00000
      5       0.1469      1.00000
      6       3.8488     -0.00000
      7       5.6240     -0.00000
      8       6.4035     -0.00000
      9       6.9738     -0.00000
     10       8.0097     -0.00000
     11       8.3900      0.00000
     12       8.5568      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2252      1.00000
      2      -7.8551      1.00000
      3      -5.9336      1.00000
      4      -3.1320      1.00000
      5       0.1469      1.00000
      6       3.8488     -0.00000
      7       5.6240     -0.00000
      8       6.4035     -0.00000
      9       6.9738     -0.00000
     10       8.0097     -0.00000
     11       8.3900      0.00000
     12       8.5568      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -6.0386      1.00000
      3      -4.1124      1.00000
      4      -1.3344      1.00000
      5       1.3750      1.00000
      6       2.1586      1.00009
      7       3.1740     -0.00655
      8       4.8821     -0.00000
      9       5.6062     -0.00000
     10       7.0931     -0.00000
     11       7.4593     -0.00000
     12       8.0072     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -6.0386      1.00000
      3      -4.1124      1.00000
      4      -1.3344      1.00000
      5       1.3750      1.00000
      6       2.1586      1.00009
      7       3.1740     -0.00655
      8       4.8821     -0.00000
      9       5.6062     -0.00000
     10       7.0931     -0.00000
     11       7.4593     -0.00000
     12       8.0072     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -6.0386      1.00000
      3      -4.1124      1.00000
      4      -1.3344      1.00000
      5       1.3750      1.00000
      6       2.1587      1.00009
      7       3.1740     -0.00655
      8       4.8821     -0.00000
      9       5.6062     -0.00000
     10       7.0931     -0.00000
     11       7.4593     -0.00000
     12       8.0072     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -6.0386      1.00000
      3      -4.1124      1.00000
      4      -1.3344      1.00000
      5       1.3750      1.00000
      6       2.1586      1.00009
      7       3.1740     -0.00655
      8       4.8821     -0.00000
      9       5.6062     -0.00000
     10       7.0931     -0.00000
     11       7.4593     -0.00000
     12       8.0072     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -6.0386      1.00000
      3      -4.1124      1.00000
      4      -1.3344      1.00000
      5       1.3750      1.00000
      6       2.1587      1.00009
      7       3.1740     -0.00655
      8       4.8821     -0.00000
      9       5.6062     -0.00000
     10       7.0931     -0.00000
     11       7.4593     -0.00000
     12       8.0072     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -6.0386      1.00000
      3      -4.1124      1.00000
      4      -1.3344      1.00000
      5       1.3750      1.00000
      6       2.1586      1.00009
      7       3.1740     -0.00655
      8       4.8821     -0.00000
      9       5.6062     -0.00000
     10       7.0931     -0.00000
     11       7.4593     -0.00000
     12       8.0072     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9946      1.00000
      2      -3.6161      1.00000
      3      -1.9860      1.00000
      4      -1.7662      1.00000
      5      -0.5848      1.00000
      6       1.0751      1.00000
      7       1.7199      1.00000
      8       4.1027     -0.00000
      9       4.3478     -0.00000
     10       6.5909     -0.00000
     11       7.0445     -0.00000
     12       7.8229     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9946      1.00000
      2      -3.6161      1.00000
      3      -1.9860      1.00000
      4      -1.7662      1.00000
      5      -0.5848      1.00000
      6       1.0751      1.00000
      7       1.7199      1.00000
      8       4.1027     -0.00000
      9       4.3478     -0.00000
     10       6.5909     -0.00000
     11       7.0445     -0.00000
     12       7.8229     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9946      1.00000
      2      -3.6161      1.00000
      3      -1.9860      1.00000
      4      -1.7662      1.00000
      5      -0.5848      1.00000
      6       1.0751      1.00000
      7       1.7199      1.00000
      8       4.1027     -0.00000
      9       4.3478     -0.00000
     10       6.5909     -0.00000
     11       7.0445     -0.00000
     12       7.8229     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9946      1.00000
      2      -3.6161      1.00000
      3      -1.9860      1.00000
      4      -1.7662      1.00000
      5      -0.5848      1.00000
      6       1.0751      1.00000
      7       1.7199      1.00000
      8       4.1027     -0.00000
      9       4.3478     -0.00000
     10       6.5909     -0.00000
     11       7.0445     -0.00000
     12       7.8229     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9946      1.00000
      2      -3.6161      1.00000
      3      -1.9860      1.00000
      4      -1.7662      1.00000
      5      -0.5848      1.00000
      6       1.0751      1.00000
      7       1.7199      1.00000
      8       4.1027     -0.00000
      9       4.3478     -0.00000
     10       6.5909     -0.00000
     11       7.0445     -0.00000
     12       7.8229     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9946      1.00000
      2      -3.6161      1.00000
      3      -1.9860      1.00000
      4      -1.7662      1.00000
      5      -0.5848      1.00000
      6       1.0751      1.00000
      7       1.7199      1.00000
      8       4.1027     -0.00000
      9       4.3478     -0.00000
     10       6.5909     -0.00000
     11       7.0445     -0.00000
     12       7.8229     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7179      1.00000
      2      -6.3421      1.00000
      3      -4.4151      1.00000
      4      -1.6182      1.00000
      5       1.5649      1.00000
      6       4.0075     -0.00000
      7       4.2754     -0.00000
      8       5.3125     -0.00000
      9       5.5505     -0.00000
     10       6.0006     -0.00000
     11       7.0877     -0.00000
     12       7.3779     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7179      1.00000
      2      -6.3421      1.00000
      3      -4.4151      1.00000
      4      -1.6182      1.00000
      5       1.5649      1.00000
      6       4.0075     -0.00000
      7       4.2754     -0.00000
      8       5.3125     -0.00000
      9       5.5505     -0.00000
     10       6.0006     -0.00000
     11       7.0877     -0.00000
     12       7.3779     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7179      1.00000
      2      -6.3421      1.00000
      3      -4.4151      1.00000
      4      -1.6182      1.00000
      5       1.5649      1.00000
      6       4.0075     -0.00000
      7       4.2754     -0.00000
      8       5.3125     -0.00000
      9       5.5505     -0.00000
     10       6.0006     -0.00000
     11       7.0877     -0.00000
     12       7.3779     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5997      1.00000
      2      -4.2207      1.00000
      3      -2.3089      1.00000
      4       0.1117      1.00000
      5       0.6676      1.00000
      6       1.9318      1.00000
      7       3.1795     -0.00591
      8       3.6644     -0.00000
      9       4.0067     -0.00000
     10       4.8602     -0.00000
     11       6.3447     -0.00000
     12       6.8898     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5997      1.00000
      2      -4.2207      1.00000
      3      -2.3089      1.00000
      4       0.1117      1.00000
      5       0.6676      1.00000
      6       1.9318      1.00000
      7       3.1795     -0.00591
      8       3.6644     -0.00000
      9       4.0067     -0.00000
     10       4.8602     -0.00000
     11       6.3447     -0.00000
     12       6.8898     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5997      1.00000
      2      -4.2207      1.00000
      3      -2.3089      1.00000
      4       0.1116      1.00000
      5       0.6676      1.00000
      6       1.9318      1.00000
      7       3.1795     -0.00591
      8       3.6644     -0.00000
      9       4.0067     -0.00000
     10       4.8602     -0.00000
     11       6.3447     -0.00000
     12       6.8898     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5997      1.00000
      2      -4.2207      1.00000
      3      -2.3089      1.00000
      4       0.1117      1.00000
      5       0.6676      1.00000
      6       1.9318      1.00000
      7       3.1795     -0.00591
      8       3.6644     -0.00000
      9       4.0067     -0.00000
     10       4.8602     -0.00000
     11       6.3447     -0.00000
     12       6.8898     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5997      1.00000
      2      -4.2207      1.00000
      3      -2.3089      1.00000
      4       0.1117      1.00000
      5       0.6676      1.00000
      6       1.9318      1.00000
      7       3.1795     -0.00591
      8       3.6644     -0.00000
      9       4.0067     -0.00000
     10       4.8602     -0.00000
     11       6.3447     -0.00000
     12       6.8898     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5997      1.00000
      2      -4.2207      1.00000
      3      -2.3089      1.00000
      4       0.1117      1.00000
      5       0.6676      1.00000
      6       1.9318      1.00000
      7       3.1795     -0.00591
      8       3.6644     -0.00000
      9       4.0067     -0.00000
     10       4.8602     -0.00000
     11       6.3447     -0.00000
     12       6.8898     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8894      1.00000
      2      -2.8619      1.00000
      3      -1.5434      1.00000
      4      -1.5328      1.00000
      5       0.0433      1.00000
      6       0.9052      1.00000
      7       2.7094      0.71060
      8       2.9786     -0.03156
      9       3.8381     -0.00000
     10       4.7957     -0.00000
     11       6.1566     -0.00000
     12       6.4521     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8894      1.00000
      2      -2.8619      1.00000
      3      -1.5434      1.00000
      4      -1.5328      1.00000
      5       0.0433      1.00000
      6       0.9052      1.00000
      7       2.7094      0.71056
      8       2.9786     -0.03155
      9       3.8381     -0.00000
     10       4.7957     -0.00000
     11       6.1566     -0.00000
     12       6.4521     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8894      1.00000
      2      -2.8619      1.00000
      3      -1.5434      1.00000
      4      -1.5328      1.00000
      5       0.0433      1.00000
      6       0.9052      1.00000
      7       2.7094      0.71055
      8       2.9786     -0.03156
      9       3.8381     -0.00000
     10       4.7957     -0.00000
     11       6.1566     -0.00000
     12       6.4521     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1749      1.00000
      2      -1.8174      1.00000
      3      -0.2071      1.00000
      4      -0.1814      1.00000
      5      -0.0694      1.00000
      6       1.0192      1.00000
      7       1.3024      1.00000
      8       2.4415      1.02281
      9       3.6615     -0.00000
     10       3.8019     -0.00000
     11       5.9483     -0.00000
     12       6.1620     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1749      1.00000
      2      -1.8174      1.00000
      3      -0.2071      1.00000
      4      -0.1814      1.00000
      5      -0.0694      1.00000
      6       1.0192      1.00000
      7       1.3024      1.00000
      8       2.4415      1.02281
      9       3.6615     -0.00000
     10       3.8019     -0.00000
     11       5.9481     -0.00000
     12       6.1579     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1749      1.00000
      2      -1.8174      1.00000
      3      -0.2071      1.00000
      4      -0.1814      1.00000
      5      -0.0694      1.00000
      6       1.0192      1.00000
      7       1.3024      1.00000
      8       2.4415      1.02281
      9       3.6615     -0.00000
     10       3.8019     -0.00000
     11       5.9481     -0.00000
     12       6.1618     -0.00000
 Fermi energy:         2.7643307636

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3292      1.00000
      2      -9.9674      1.00000
      3      -8.0585      1.00000
      4      -5.2860      1.00000
      5      -1.9561      1.00000
      6       1.9478      1.00000
      7       4.4814     -0.00000
      8       6.5204     -0.00000
      9       6.6637     -0.00000
     10      10.8072      0.00000
     11      10.8479      0.00000
     12      15.5976      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0289      1.00000
      2      -9.6660      1.00000
      3      -7.7551      1.00000
      4      -4.9766      1.00000
      5      -1.6521      1.00000
      6       2.2496      1.00090
      7       4.7384     -0.00000
      8       6.7699     -0.00000
      9       6.9082     -0.00000
     10      10.9507      0.00000
     11      11.0644      0.00000
     12      11.9962      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0289      1.00000
      2      -9.6660      1.00000
      3      -7.7551      1.00000
      4      -4.9766      1.00000
      5      -1.6521      1.00000
      6       2.2496      1.00090
      7       4.7384     -0.00000
      8       6.7699     -0.00000
      9       6.9082     -0.00000
     10      10.9507      0.00000
     11      11.0644      0.00000
     12      11.9961      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0289      1.00000
      2      -9.6660      1.00000
      3      -7.7551      1.00000
      4      -4.9766      1.00000
      5      -1.6521      1.00000
      6       2.2496      1.00090
      7       4.7384     -0.00000
      8       6.7699     -0.00000
      9       6.9082     -0.00000
     10      10.9507      0.00000
     11      11.0644      0.00000
     12      11.9961      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1276      1.00000
      2      -8.7612      1.00000
      3      -6.8447      1.00000
      4      -4.0519      1.00000
      5      -0.7463      1.00000
      6       3.1021     -0.01831
      7       5.4758     -0.00000
      8       7.2266     -0.00000
      9       7.5706     -0.00000
     10       8.0954     -0.00000
     11       8.8123      0.00000
     12      10.4156      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1276      1.00000
      2      -8.7612      1.00000
      3      -6.8447      1.00000
      4      -4.0519      1.00000
      5      -0.7463      1.00000
      6       3.1021     -0.01831
      7       5.4758     -0.00000
      8       7.2266     -0.00000
      9       7.5706     -0.00000
     10       8.0954     -0.00000
     11       8.8123      0.00000
     12      10.4156      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.1276      1.00000
      2      -8.7612      1.00000
      3      -6.8447      1.00000
      4      -4.0519      1.00000
      5      -0.7463      1.00000
      6       3.1021     -0.01831
      7       5.4758     -0.00000
      8       7.2266     -0.00000
      9       7.5706     -0.00000
     10       8.0954     -0.00000
     11       8.8123      0.00000
     12      10.4156      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6229      1.00000
      2      -7.2501      1.00000
      3      -5.3261      1.00000
      4      -2.5254      1.00000
      5       0.7149      1.00000
      6       3.2844     -0.00067
      7       4.5283     -0.00000
      8       5.0201     -0.00000
      9       6.4472     -0.00000
     10       6.9275     -0.00000
     11       8.6954      0.00000
     12       9.0438      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6229      1.00000
      2      -7.2501      1.00000
      3      -5.3261      1.00000
      4      -2.5254      1.00000
      5       0.7149      1.00000
      6       3.2844     -0.00067
      7       4.5283     -0.00000
      8       5.0201     -0.00000
      9       6.4472     -0.00000
     10       6.9275     -0.00000
     11       8.6950      0.00000
     12       9.0479      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.6229      1.00000
      2      -7.2501      1.00000
      3      -5.3261      1.00000
      4      -2.5254      1.00000
      5       0.7149      1.00000
      6       3.2844     -0.00067
      7       4.5283     -0.00000
      8       5.0201     -0.00000
      9       6.4472     -0.00000
     10       6.9275     -0.00000
     11       8.6950      0.00000
     12       9.0383      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5093      1.00000
      2      -5.1282      1.00000
      3      -3.2098      1.00000
      4      -0.7571      1.00000
      5      -0.2158      1.00000
      6       1.0996      1.00000
      7       2.8588      0.14213
      8       3.0596     -0.02807
      9       5.5192     -0.00000
     10       6.4845     -0.00000
     11       8.2597      0.00000
     12       8.6760      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5093      1.00000
      2      -5.1282      1.00000
      3      -3.2098      1.00000
      4      -0.7571      1.00000
      5      -0.2158      1.00000
      6       1.0996      1.00000
      7       2.8588      0.14214
      8       3.0596     -0.02806
      9       5.5192     -0.00000
     10       6.4845     -0.00000
     11       8.2597      0.00000
     12       8.6773      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5093      1.00000
      2      -5.1282      1.00000
      3      -3.2098      1.00000
      4      -0.7571      1.00000
      5      -0.2158      1.00000
      6       1.0996      1.00000
      7       2.8588      0.14215
      8       3.0596     -0.02806
      9       5.5192     -0.00000
     10       6.4845     -0.00000
     11       8.2597      0.00000
     12       8.6762      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7945      1.00000
      2      -3.7757      1.00000
      3      -2.4485      1.00000
      4      -2.4138      1.00000
      5      -0.8168      1.00000
      6       0.0257      1.00000
      7       2.3542      1.00694
      8       2.6066      0.98230
      9       5.2591     -0.00000
     10       5.6468     -0.00000
     11       8.4070      0.00000
     12       8.9900      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7945      1.00000
      2      -3.7757      1.00000
      3      -2.4485      1.00000
      4      -2.4138      1.00000
      5      -0.8168      1.00000
      6       0.0257      1.00000
      7       2.3542      1.00694
      8       2.6066      0.98228
      9       5.2591     -0.00000
     10       5.6468     -0.00000
     11       8.4070      0.00000
     12       9.0413      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7945      1.00000
      2      -3.7757      1.00000
      3      -2.4485      1.00000
      4      -2.4138      1.00000
      5      -0.8168      1.00000
      6       0.0257      1.00000
      7       2.3542      1.00694
      8       2.6066      0.98230
      9       5.2591     -0.00000
     10       5.6468     -0.00000
     11       8.4070      0.00000
     12       8.9992      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4281      1.00000
      2      -9.0629      1.00000
      3      -7.1483      1.00000
      4      -4.3595      1.00000
      5      -1.0472      1.00000
      6       2.8281      0.23233
      7       5.2414     -0.00000
      8       7.2486     -0.00000
      9       7.3693     -0.00000
     10       9.9503      0.00000
     11       9.9634      0.00000
     12      10.8953      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.4281      1.00000
      2      -9.0629      1.00000
      3      -7.1483      1.00000
      4      -4.3595      1.00000
      5      -1.0472      1.00000
      6       2.8281      0.23233
      7       5.2414     -0.00000
      8       7.2486     -0.00000
      9       7.3693     -0.00000
     10       9.9503      0.00000
     11       9.9633      0.00000
     12      10.8886      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.4281      1.00000
      2      -9.0629      1.00000
      3      -7.1483      1.00000
      4      -4.3595      1.00000
      5      -1.0472      1.00000
      6       2.8281      0.23233
      7       5.2414     -0.00000
      8       7.2486     -0.00000
      9       7.3693     -0.00000
     10       9.9503      0.00000
     11       9.9634      0.00000
     12      10.8903      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2252      1.00000
      2      -7.8551      1.00000
      3      -5.9336      1.00000
      4      -3.1320      1.00000
      5       0.1469      1.00000
      6       3.8488     -0.00000
      7       5.6240     -0.00000
      8       6.4035     -0.00000
      9       6.9738     -0.00000
     10       8.0097     -0.00000
     11       8.3901      0.00000
     12       8.5570      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2252      1.00000
      2      -7.8551      1.00000
      3      -5.9336      1.00000
      4      -3.1320      1.00000
      5       0.1469      1.00000
      6       3.8488     -0.00000
      7       5.6240     -0.00000
      8       6.4035     -0.00000
      9       6.9738     -0.00000
     10       8.0097     -0.00000
     11       8.3901      0.00000
     12       8.5570      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2252      1.00000
      2      -7.8551      1.00000
      3      -5.9336      1.00000
      4      -3.1320      1.00000
      5       0.1469      1.00000
      6       3.8488     -0.00000
      7       5.6240     -0.00000
      8       6.4035     -0.00000
      9       6.9738     -0.00000
     10       8.0097     -0.00000
     11       8.3901      0.00000
     12       8.5570      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.2252      1.00000
      2      -7.8551      1.00000
      3      -5.9336      1.00000
      4      -3.1320      1.00000
      5       0.1469      1.00000
      6       3.8488     -0.00000
      7       5.6240     -0.00000
      8       6.4035     -0.00000
      9       6.9738     -0.00000
     10       8.0097     -0.00000
     11       8.3901      0.00000
     12       8.5570      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.2252      1.00000
      2      -7.8551      1.00000
      3      -5.9336      1.00000
      4      -3.1320      1.00000
      5       0.1469      1.00000
      6       3.8488     -0.00000
      7       5.6240     -0.00000
      8       6.4035     -0.00000
      9       6.9738     -0.00000
     10       8.0097     -0.00000
     11       8.3901      0.00000
     12       8.5570      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2252      1.00000
      2      -7.8551      1.00000
      3      -5.9336      1.00000
      4      -3.1320      1.00000
      5       0.1469      1.00000
      6       3.8488     -0.00000
      7       5.6240     -0.00000
      8       6.4035     -0.00000
      9       6.9738     -0.00000
     10       8.0097     -0.00000
     11       8.3901      0.00000
     12       8.5570      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -6.0386      1.00000
      3      -4.1124      1.00000
      4      -1.3344      1.00000
      5       1.3750      1.00000
      6       2.1587      1.00009
      7       3.1740     -0.00655
      8       4.8821     -0.00000
      9       5.6063     -0.00000
     10       7.0931     -0.00000
     11       7.4593     -0.00000
     12       8.0072     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -6.0386      1.00000
      3      -4.1124      1.00000
      4      -1.3344      1.00000
      5       1.3750      1.00000
      6       2.1587      1.00009
      7       3.1740     -0.00655
      8       4.8821     -0.00000
      9       5.6063     -0.00000
     10       7.0931     -0.00000
     11       7.4593     -0.00000
     12       8.0072     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -6.0386      1.00000
      3      -4.1124      1.00000
      4      -1.3344      1.00000
      5       1.3750      1.00000
      6       2.1587      1.00009
      7       3.1740     -0.00655
      8       4.8821     -0.00000
      9       5.6063     -0.00000
     10       7.0931     -0.00000
     11       7.4593     -0.00000
     12       8.0072     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -6.0386      1.00000
      3      -4.1124      1.00000
      4      -1.3344      1.00000
      5       1.3750      1.00000
      6       2.1587      1.00009
      7       3.1740     -0.00655
      8       4.8821     -0.00000
      9       5.6063     -0.00000
     10       7.0931     -0.00000
     11       7.4593     -0.00000
     12       8.0072     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -6.0386      1.00000
      3      -4.1124      1.00000
      4      -1.3344      1.00000
      5       1.3750      1.00000
      6       2.1587      1.00009
      7       3.1740     -0.00655
      8       4.8821     -0.00000
      9       5.6063     -0.00000
     10       7.0931     -0.00000
     11       7.4593     -0.00000
     12       8.0072     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.4161      1.00000
      2      -6.0386      1.00000
      3      -4.1124      1.00000
      4      -1.3344      1.00000
      5       1.3750      1.00000
      6       2.1587      1.00009
      7       3.1740     -0.00655
      8       4.8821     -0.00000
      9       5.6063     -0.00000
     10       7.0931     -0.00000
     11       7.4593     -0.00000
     12       8.0072     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9946      1.00000
      2      -3.6161      1.00000
      3      -1.9860      1.00000
      4      -1.7662      1.00000
      5      -0.5848      1.00000
      6       1.0752      1.00000
      7       1.7199      1.00000
      8       4.1027     -0.00000
      9       4.3478     -0.00000
     10       6.5909     -0.00000
     11       7.0446     -0.00000
     12       7.8229     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9946      1.00000
      2      -3.6161      1.00000
      3      -1.9860      1.00000
      4      -1.7662      1.00000
      5      -0.5848      1.00000
      6       1.0752      1.00000
      7       1.7199      1.00000
      8       4.1027     -0.00000
      9       4.3478     -0.00000
     10       6.5909     -0.00000
     11       7.0446     -0.00000
     12       7.8229     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9946      1.00000
      2      -3.6161      1.00000
      3      -1.9860      1.00000
      4      -1.7662      1.00000
      5      -0.5848      1.00000
      6       1.0752      1.00000
      7       1.7198      1.00000
      8       4.1027     -0.00000
      9       4.3478     -0.00000
     10       6.5909     -0.00000
     11       7.0446     -0.00000
     12       7.8229     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9946      1.00000
      2      -3.6161      1.00000
      3      -1.9860      1.00000
      4      -1.7662      1.00000
      5      -0.5848      1.00000
      6       1.0752      1.00000
      7       1.7199      1.00000
      8       4.1027     -0.00000
      9       4.3478     -0.00000
     10       6.5909     -0.00000
     11       7.0446     -0.00000
     12       7.8229     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9946      1.00000
      2      -3.6161      1.00000
      3      -1.9860      1.00000
      4      -1.7662      1.00000
      5      -0.5848      1.00000
      6       1.0752      1.00000
      7       1.7198      1.00000
      8       4.1027     -0.00000
      9       4.3478     -0.00000
     10       6.5909     -0.00000
     11       7.0446     -0.00000
     12       7.8229     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9946      1.00000
      2      -3.6161      1.00000
      3      -1.9860      1.00000
      4      -1.7662      1.00000
      5      -0.5848      1.00000
      6       1.0752      1.00000
      7       1.7199      1.00000
      8       4.1027     -0.00000
      9       4.3478     -0.00000
     10       6.5909     -0.00000
     11       7.0446     -0.00000
     12       7.8229     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7179      1.00000
      2      -6.3421      1.00000
      3      -4.4152      1.00000
      4      -1.6182      1.00000
      5       1.5649      1.00000
      6       4.0075     -0.00000
      7       4.2754     -0.00000
      8       5.3125     -0.00000
      9       5.5505     -0.00000
     10       6.0006     -0.00000
     11       7.0877     -0.00000
     12       7.3779     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.7179      1.00000
      2      -6.3421      1.00000
      3      -4.4152      1.00000
      4      -1.6182      1.00000
      5       1.5649      1.00000
      6       4.0075     -0.00000
      7       4.2754     -0.00000
      8       5.3125     -0.00000
      9       5.5505     -0.00000
     10       6.0006     -0.00000
     11       7.0877     -0.00000
     12       7.3779     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.7179      1.00000
      2      -6.3421      1.00000
      3      -4.4152      1.00000
      4      -1.6182      1.00000
      5       1.5649      1.00000
      6       4.0075     -0.00000
      7       4.2754     -0.00000
      8       5.3125     -0.00000
      9       5.5505     -0.00000
     10       6.0006     -0.00000
     11       7.0877     -0.00000
     12       7.3779     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5997      1.00000
      2      -4.2207      1.00000
      3      -2.3089      1.00000
      4       0.1117      1.00000
      5       0.6676      1.00000
      6       1.9318      1.00000
      7       3.1795     -0.00591
      8       3.6644     -0.00000
      9       4.0067     -0.00000
     10       4.8602     -0.00000
     11       6.3447     -0.00000
     12       6.8898     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5997      1.00000
      2      -4.2207      1.00000
      3      -2.3089      1.00000
      4       0.1117      1.00000
      5       0.6676      1.00000
      6       1.9318      1.00000
      7       3.1795     -0.00591
      8       3.6644     -0.00000
      9       4.0067     -0.00000
     10       4.8602     -0.00000
     11       6.3447     -0.00000
     12       6.8898     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5997      1.00000
      2      -4.2207      1.00000
      3      -2.3089      1.00000
      4       0.1117      1.00000
      5       0.6676      1.00000
      6       1.9318      1.00000
      7       3.1795     -0.00591
      8       3.6644     -0.00000
      9       4.0067     -0.00000
     10       4.8602     -0.00000
     11       6.3447     -0.00000
     12       6.8898     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5997      1.00000
      2      -4.2207      1.00000
      3      -2.3089      1.00000
      4       0.1117      1.00000
      5       0.6676      1.00000
      6       1.9318      1.00000
      7       3.1795     -0.00591
      8       3.6644     -0.00000
      9       4.0067     -0.00000
     10       4.8602     -0.00000
     11       6.3447     -0.00000
     12       6.8898     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5997      1.00000
      2      -4.2207      1.00000
      3      -2.3089      1.00000
      4       0.1117      1.00000
      5       0.6676      1.00000
      6       1.9318      1.00000
      7       3.1795     -0.00591
      8       3.6644     -0.00000
      9       4.0067     -0.00000
     10       4.8602     -0.00000
     11       6.3447     -0.00000
     12       6.8898     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5997      1.00000
      2      -4.2207      1.00000
      3      -2.3089      1.00000
      4       0.1117      1.00000
      5       0.6676      1.00000
      6       1.9318      1.00000
      7       3.1795     -0.00591
      8       3.6644     -0.00000
      9       4.0067     -0.00000
     10       4.8602     -0.00000
     11       6.3447     -0.00000
     12       6.8898     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8894      1.00000
      2      -2.8619      1.00000
      3      -1.5434      1.00000
      4      -1.5328      1.00000
      5       0.0433      1.00000
      6       0.9052      1.00000
      7       2.7094      0.71052
      8       2.9786     -0.03156
      9       3.8381     -0.00000
     10       4.7957     -0.00000
     11       6.1566     -0.00000
     12       6.4521     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8894      1.00000
      2      -2.8619      1.00000
      3      -1.5434      1.00000
      4      -1.5328      1.00000
      5       0.0433      1.00000
      6       0.9052      1.00000
      7       2.7094      0.71054
      8       2.9786     -0.03155
      9       3.8381     -0.00000
     10       4.7957     -0.00000
     11       6.1566     -0.00000
     12       6.4521     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8894      1.00000
      2      -2.8619      1.00000
      3      -1.5434      1.00000
      4      -1.5328      1.00000
      5       0.0433      1.00000
      6       0.9052      1.00000
      7       2.7094      0.71056
      8       2.9786     -0.03155
      9       3.8381     -0.00000
     10       4.7957     -0.00000
     11       6.1566     -0.00000
     12       6.4521     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1749      1.00000
      2      -1.8174      1.00000
      3      -0.2071      1.00000
      4      -0.1814      1.00000
      5      -0.0694      1.00000
      6       1.0192      1.00000
      7       1.3024      1.00000
      8       2.4415      1.02281
      9       3.6615     -0.00000
     10       3.8019     -0.00000
     11       5.9481     -0.00000
     12       6.1619     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1749      1.00000
      2      -1.8174      1.00000
      3      -0.2071      1.00000
      4      -0.1814      1.00000
      5      -0.0694      1.00000
      6       1.0192      1.00000
      7       1.3024      1.00000
      8       2.4415      1.02281
      9       3.6615     -0.00000
     10       3.8020     -0.00000
     11       5.9481     -0.00000
     12       6.1619     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1749      1.00000
      2      -1.8174      1.00000
      3      -0.2071      1.00000
      4      -0.1814      1.00000
      5      -0.0694      1.00000
      6       1.0192      1.00000
      7       1.3024      1.00000
      8       2.4415      1.02281
      9       3.6615     -0.00000
     10       3.8020     -0.00000
     11       5.9481     -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  13.803   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   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000  -0.000  15.781  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 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   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000  -0.000  15.781  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
116.477 -62.206   0.000  -0.191  -0.000  -0.000  -0.003  -0.000
-62.206  33.222  -0.000   0.094   0.000   0.000   0.003   0.000
  0.000  -0.000   2.092   0.000  -0.000  -0.324  -0.000   0.000
 -0.191   0.094   0.000   1.613   0.000  -0.000  -0.248  -0.000
 -0.000   0.000  -0.000   0.000   2.092   0.000  -0.000  -0.324
 -0.000   0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
 -0.003   0.003  -0.000  -0.248  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   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    114.4827: real time    115.3378
    FORNL :  cpu time      0.3494: real time      0.3541
    FORCOR:  cpu time      1.8772: real time      1.8889
    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
 -----------------------------------------------------------------------------------------------
   -.183E-05 -.105E-06 0.154E+03   0.421E-13 0.257E-13 -.153E+03   0.261E-05 0.584E-06 -.938E+00
   0.167E-05 -.113E-05 0.519E+02   -.134E-12 -.789E-13 -.522E+02   -.167E-05 -.607E-07 0.276E+00
   0.548E-05 0.202E-05 -.522E+02   0.127E-12 0.842E-13 0.525E+02   -.405E-05 -.273E-05 -.243E+00
   -.244E-05 -.407E-05 -.154E+03   -.341E-13 -.261E-13 0.153E+03   0.149E-05 0.305E-05 0.877E+00
 -----------------------------------------------------------------------------------------------
   0.289E-05 -.346E-05 0.133E-01   0.721E-15 0.484E-14 0.284E-13   -.162E-05 0.835E-06 -.266E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.051055
      1.42873      0.82488      2.37270         0.000000     -0.000000      0.006342
      2.85746      1.64976      4.68547         0.000001     -0.000000      0.019527
      0.00000      0.00000      7.06902        -0.000002     -0.000001      0.025186
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000003     -0.014694


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98009891 eV

  energy  without entropy=      -10.98005828  energy(sigma->0) =      -10.98008537
 
 d Force = 0.1409236E-02[ 0.118E-02, 0.164E-02]  d Energy = 0.1439783E-02-0.305E-04
 d Force = 0.4832655E+01[ 0.482E+01, 0.484E+01]  d Ewald  = 0.4832656E+01-0.157E-05


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


    POTLOK:  cpu time      1.8783: real time      1.8900


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.509E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  34.2585
 eigenvalue spectrum of G is 34.2585


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


    WAVPRE:  cpu time      0.0054: real time      0.0680
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0403: real time      0.0405
    POTLOK:  cpu time      1.8779: real time      1.8902
    EDDIAG:  cpu time    154.5088: real time    155.7967
    CHARGE:  cpu time      0.1559: real time      0.1573
 writing wavefunctions
     LOOP+:  cpu time   2632.2476: real time   2655.0566


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


    POTLOK:  cpu time      0.6437: real time      0.6491
    SETDIJ:  cpu time      1.2307: real time      1.2366
    TRIAL :  cpu time    154.8814: real time    156.2439
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    156.9190: real time    158.2949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4520990E-01  (-0.2634337E-01)
 number of electron      12.0000000 magnetization       0.0000016
 augmentation part       -0.0034031 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -494.28417567
  -exchange      EXHF   =        26.36951910
  -V(xc)+E(xc)   XCENC  =       -66.93104811
  PAW double counting   =     80619.16317730   -80538.39142382
  entropy T*S    EENTRO =        -0.00164507
  eigenvalues    EBANDS =       -32.57247998
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93488156 eV

  energy without entropy =      -10.93323649  energy(sigma->0) =      -10.93433320
  exchange ACFDT corr.  =        -0.00280333  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2308: real time      1.2365
    TRIAL :  cpu time    154.8174: real time    156.1498
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    156.8500: real time    158.1956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1820016E-01  (-0.1644700E-01)
 number of electron      12.0000000 magnetization       0.0000006
 augmentation part       -0.0033275 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.54733945
  -exchange      EXHF   =        26.35598316
  -V(xc)+E(xc)   XCENC  =       -66.93571415
  PAW double counting   =     80585.66497915   -80504.89294418
  entropy T*S    EENTRO =        -0.00174016
  eigenvalues    EBANDS =       -34.30929584
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95308171 eV

  energy without entropy =      -10.95134155  energy(sigma->0) =      -10.95250166
  exchange ACFDT corr.  =        -0.00395511  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2347: real time      1.2403
    TRIAL :  cpu time    154.6322: real time    155.9620
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    156.6684: real time    158.0109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1241470E-01  (-0.1122137E-01)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0032708 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -491.46799822
  -exchange      EXHF   =        26.34562591
  -V(xc)+E(xc)   XCENC  =       -66.93931784
  PAW double counting   =     80556.06518097   -80475.29305007
  entropy T*S    EENTRO =        -0.00159381
  eigenvalues    EBANDS =       -35.38709166
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96549641 eV

  energy without entropy =      -10.96390261  energy(sigma->0) =      -10.96496514
  exchange ACFDT corr.  =        -0.00308561  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2334: real time      1.2393
    TRIAL :  cpu time    154.9420: real time    156.2803
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1560: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    156.9767: real time    158.3282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7965219E-02  (-0.5489540E-02)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0032332 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -491.66804946
  -exchange      EXHF   =        26.34401319
  -V(xc)+E(xc)   XCENC  =       -66.93997447
  PAW double counting   =     80556.31428906   -80475.54244685
  entropy T*S    EENTRO =        -0.00139475
  eigenvalues    EBANDS =       -35.19259396
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97346163 eV

  energy without entropy =      -10.97206689  energy(sigma->0) =      -10.97299672
  exchange ACFDT corr.  =        -0.00298550  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2437: real time      1.2495
    TRIAL :  cpu time    154.8308: real time    156.1695
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    156.8763: real time    158.2280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3976982E-02  (-0.2685038E-02)
 number of electron      12.0000000 magnetization       0.0000013
 augmentation part       -0.0031949 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.25877077
  -exchange      EXHF   =        26.34664349
  -V(xc)+E(xc)   XCENC  =       -66.93917550
  PAW double counting   =     80607.67711346   -80526.90579731
  entropy T*S    EENTRO =        -0.00129761
  eigenvalues    EBANDS =       -34.60895190
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97743861 eV

  energy without entropy =      -10.97614101  energy(sigma->0) =      -10.97700608
  exchange ACFDT corr.  =        -0.00289740  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6489
    SETDIJ:  cpu time      1.2373: real time      1.2430
    TRIAL :  cpu time    154.8462: real time    156.1987
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1564: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time    156.8853: real time    158.2514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1839933E-02  (-0.1378356E-02)
 number of electron      12.0000000 magnetization       0.0000018
 augmentation part       -0.0031458 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.48749049
  -exchange      EXHF   =        26.34846462
  -V(xc)+E(xc)   XCENC  =       -66.93858496
  PAW double counting   =     80715.35844468   -80634.58752216
  entropy T*S    EENTRO =        -0.00129065
  eigenvalues    EBANDS =       -34.38418729
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97927855 eV

  energy without entropy =      -10.97798790  energy(sigma->0) =      -10.97884833
  exchange ACFDT corr.  =        -0.00286010  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6481
    SETDIJ:  cpu time      1.2343: real time      1.2403
    TRIAL :  cpu time    154.9091: real time    156.2596
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1564: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    156.9449: real time    158.3086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1044010E-02  (-0.7691788E-03)
 number of electron      12.0000000 magnetization       0.0000025
 augmentation part       -0.0030884 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.34872023
  -exchange      EXHF   =        26.34840236
  -V(xc)+E(xc)   XCENC  =       -66.93857603
  PAW double counting   =     80857.77854483   -80777.00778226
  entropy T*S    EENTRO =        -0.00128646
  eigenvalues    EBANDS =       -34.52379523
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98032256 eV

  energy without entropy =      -10.97903609  energy(sigma->0) =      -10.97989374
  exchange ACFDT corr.  =        -0.00305423  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6488
    SETDIJ:  cpu time      1.2403: real time      1.2461
    TRIAL :  cpu time    154.5836: real time    155.9372
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1567: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time    156.6259: real time    157.9927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5404544E-03  (-0.4536311E-03)
 number of electron      12.0000000 magnetization       0.0000031
 augmentation part       -0.0030286 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.19052918
  -exchange      EXHF   =        26.34783012
  -V(xc)+E(xc)   XCENC  =       -66.93872234
  PAW double counting   =     81005.51368716   -80924.74295587
  entropy T*S    EENTRO =        -0.00124738
  eigenvalues    EBANDS =       -34.68178111
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98086301 eV

  energy without entropy =      -10.97961563  energy(sigma->0) =      -10.98044722
  exchange ACFDT corr.  =        -0.00288372  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2376: real time      1.2433
    TRIAL :  cpu time    154.9938: real time    156.3532
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1564: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    157.0331: real time    158.4061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3835221E-03  (-0.3436151E-03)
 number of electron      12.0000000 magnetization       0.0000036
 augmentation part       -0.0029710 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.19572718
  -exchange      EXHF   =        26.34767729
  -V(xc)+E(xc)   XCENC  =       -66.93873580
  PAW double counting   =     81141.39613169   -81060.62534370
  entropy T*S    EENTRO =        -0.00119415
  eigenvalues    EBANDS =       -34.67689612
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98124653 eV

  energy without entropy =      -10.98005238  energy(sigma->0) =      -10.98084848
  exchange ACFDT corr.  =        -0.00287369  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2427: real time      1.2488
    TRIAL :  cpu time    154.6561: real time    156.0088
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1558: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    156.7002: real time    158.0659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2643892E-03  (-0.1821010E-03)
 number of electron      12.0000000 magnetization       0.0000041
 augmentation part       -0.0029190 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.28005939
  -exchange      EXHF   =        26.34769206
  -V(xc)+E(xc)   XCENC  =       -66.93870727
  PAW double counting   =     81262.80831335   -81182.03752600
  entropy T*S    EENTRO =        -0.00115521
  eigenvalues    EBANDS =       -34.59292417
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98151092 eV

  energy without entropy =      -10.98035571  energy(sigma->0) =      -10.98112585
  exchange ACFDT corr.  =        -0.00285368  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2400: real time      1.2461
    TRIAL :  cpu time    154.7520: real time    156.1272
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1566: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    156.7934: real time    158.1817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1441398E-03  (-0.9982066E-04)
 number of electron      12.0000000 magnetization       0.0000044
 augmentation part       -0.0028750 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.31368464
  -exchange      EXHF   =        26.34745071
  -V(xc)+E(xc)   XCENC  =       -66.93877765
  PAW double counting   =     81372.00477108   -81291.23393920
  entropy T*S    EENTRO =        -0.00113496
  eigenvalues    EBANDS =       -34.55921482
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98165506 eV

  energy without entropy =      -10.98052010  energy(sigma->0) =      -10.98127674
  exchange ACFDT corr.  =        -0.00284135  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2441: real time      1.2499
    TRIAL :  cpu time    154.6442: real time    156.0094
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    156.6899: real time    158.0682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7693110E-04  (-0.5001324E-04)
 number of electron      12.0000000 magnetization       0.0000047
 augmentation part       -0.0028394 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.27523764
  -exchange      EXHF   =        26.34697510
  -V(xc)+E(xc)   XCENC  =       -66.93893209
  PAW double counting   =     81467.76310861   -81386.99226297
  entropy T*S    EENTRO =        -0.00112050
  eigenvalues    EBANDS =       -34.59714270
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98173199 eV

  energy without entropy =      -10.98061149  energy(sigma->0) =      -10.98135849
  exchange ACFDT corr.  =        -0.00283945  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6489
    SETDIJ:  cpu time      1.2443: real time      1.2501
    TRIAL :  cpu time    154.8395: real time    156.1997
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1568: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    156.8860: real time    158.2595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3901140E-04  (-0.2465769E-04)
 number of electron      12.0000000 magnetization       0.0000050
 augmentation part       -0.0028103 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.22890290
  -exchange      EXHF   =        26.34658265
  -V(xc)+E(xc)   XCENC  =       -66.93906400
  PAW double counting   =     81548.69554934   -81467.92470303
  entropy T*S    EENTRO =        -0.00110259
  eigenvalues    EBANDS =       -34.64300722
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98177100 eV

  energy without entropy =      -10.98066841  energy(sigma->0) =      -10.98140347
  exchange ACFDT corr.  =        -0.00283990  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2435: real time      1.2496
    TRIAL :  cpu time    154.8433: real time    156.2075
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    156.8883: real time    158.2656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1929796E-04  (-0.1484561E-04)
 number of electron      12.0000000 magnetization       0.0000053
 augmentation part       -0.0027853 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.21896327
  -exchange      EXHF   =        26.34644608
  -V(xc)+E(xc)   XCENC  =       -66.93911161
  PAW double counting   =     81616.21979923   -81535.44902519
  entropy T*S    EENTRO =        -0.00108232
  eigenvalues    EBANDS =       -34.65272761
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98179030 eV

  energy without entropy =      -10.98070799  energy(sigma->0) =      -10.98142953
  exchange ACFDT corr.  =        -0.00283691  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2393: real time      1.2451
    TRIAL :  cpu time    154.8142: real time    156.1887
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    156.8548: real time    158.2425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1243936E-04  (-0.9465680E-05)
 number of electron      12.0000000 magnetization       0.0000055
 augmentation part       -0.0027631 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.23562138
  -exchange      EXHF   =        26.34646370
  -V(xc)+E(xc)   XCENC  =       -66.93910716
  PAW double counting   =     81673.78350247   -81593.01277135
  entropy T*S    EENTRO =        -0.00106459
  eigenvalues    EBANDS =       -34.63608137
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98180274 eV

  energy without entropy =      -10.98073815  energy(sigma->0) =      -10.98144788
  exchange ACFDT corr.  =        -0.00283133  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6485
    SETDIJ:  cpu time      1.2400: real time      1.2459
    TRIAL :  cpu time    154.6232: real time    155.9743
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    154.5223: real time    155.8462
    CHARGE:  cpu time      0.1560: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    311.1868: real time    313.8750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7806753E-05  (-0.6414247E-05)
 number of electron      12.0000000 magnetization       0.0000056
 augmentation part       -0.0027428 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       260.80346151
  -Hartree energ DENC   =      -492.24994496
  -exchange      EXHF   =        26.34635117
  -V(xc)+E(xc)   XCENC  =       -66.93910973
  PAW double counting   =     81724.44079713   -81643.67010248
  entropy T*S    EENTRO =        -0.00105153
  eigenvalues    EBANDS =       -34.62173602
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98181055 eV

  energy without entropy =      -10.98075902  energy(sigma->0) =      -10.98146004
  exchange ACFDT corr.  =        -0.00282647  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9753


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4896       2 -70.4092       3 -70.4108       4 -70.4957
 
 
 
 E-fermi :   2.7436     XC(G=0):  -4.8029     alpha+bet : -8.1680

 Fermi energy:         2.7435886545

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2927      1.00000
      2      -9.9544      1.00000
      3      -8.0587      1.00000
      4      -5.3333      1.00000
      5      -1.9801      1.00000
      6       1.8598      1.00000
      7       4.4598     -0.00000
      8       6.5138     -0.00000
      9       6.6386     -0.00000
     10      10.7749      0.00000
     11      10.8499      0.00000
     12      15.6047      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9922      1.00000
      2      -9.6528      1.00000
      3      -7.7549      1.00000
      4      -5.0233      1.00000
      5      -1.6752      1.00000
      6       2.1641      1.00019
      7       4.7175     -0.00000
      8       6.7638     -0.00000
      9       6.8837     -0.00000
     10      10.9287      0.00000
     11      11.0651      0.00000
     12      12.0213      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9922      1.00000
      2      -9.6528      1.00000
      3      -7.7549      1.00000
      4      -5.0233      1.00000
      5      -1.6752      1.00000
      6       2.1641      1.00019
      7       4.7175     -0.00000
      8       6.7638     -0.00000
      9       6.8837     -0.00000
     10      10.9287      0.00000
     11      11.0651      0.00000
     12      12.0213      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9922      1.00000
      2      -9.6528      1.00000
      3      -7.7549      1.00000
      4      -5.0233      1.00000
      5      -1.6752      1.00000
      6       2.1641      1.00019
      7       4.7175     -0.00000
      8       6.7638     -0.00000
      9       6.8837     -0.00000
     10      10.9287      0.00000
     11      11.0651      0.00000
     12      12.0213      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0901      1.00000
      2      -8.7473      1.00000
      3      -6.8433      1.00000
      4      -4.0967      1.00000
      5      -0.7665      1.00000
      6       3.0263     -0.03048
      7       5.4575     -0.00000
      8       7.2412     -0.00000
      9       7.5587     -0.00000
     10       8.0985     -0.00000
     11       8.8272      0.00000
     12      10.4167      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0901      1.00000
      2      -8.7473      1.00000
      3      -6.8433      1.00000
      4      -4.0967      1.00000
      5      -0.7665      1.00000
      6       3.0263     -0.03048
      7       5.4575     -0.00000
      8       7.2412     -0.00000
      9       7.5587     -0.00000
     10       8.0985     -0.00000
     11       8.8272      0.00000
     12      10.4167      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0901      1.00000
      2      -8.7473      1.00000
      3      -6.8433      1.00000
      4      -4.0967      1.00000
      5      -0.7665      1.00000
      6       3.0263     -0.03048
      7       5.4575     -0.00000
      8       7.2412     -0.00000
      9       7.5587     -0.00000
     10       8.0985     -0.00000
     11       8.8272      0.00000
     12      10.4167      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5843      1.00000
      2      -7.2352      1.00000
      3      -5.3227      1.00000
      4      -2.5671      1.00000
      5       0.7002      1.00000
      6       3.3110     -0.00022
      7       4.5069     -0.00000
      8       5.0003     -0.00000
      9       6.4482     -0.00000
     10       6.9179     -0.00000
     11       8.6713      0.00000
     12       8.9509      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5843      1.00000
      2      -7.2352      1.00000
      3      -5.3227      1.00000
      4      -2.5671      1.00000
      5       0.7002      1.00000
      6       3.3110     -0.00022
      7       4.5069     -0.00000
      8       5.0003     -0.00000
      9       6.4482     -0.00000
     10       6.9179     -0.00000
     11       8.6713      0.00000
     12       8.9805      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5843      1.00000
      2      -7.2352      1.00000
      3      -5.3227      1.00000
      4      -2.5671      1.00000
      5       0.7002      1.00000
      6       3.3110     -0.00022
      7       4.5069     -0.00000
      8       5.0003     -0.00000
      9       6.4482     -0.00000
     10       6.9179     -0.00000
     11       8.6713      0.00000
     12       8.9742      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.4690      1.00000
      2      -5.1120      1.00000
      3      -3.2037      1.00000
      4      -0.7529      1.00000
      5      -0.2114      1.00000
      6       1.1095      1.00000
      7       2.8578      0.09231
      8       3.0522     -0.02539
      9       5.4837     -0.00000
     10       6.4245     -0.00000
     11       8.2397      0.00000
     12       8.6796      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4690      1.00000
      2      -5.1120      1.00000
      3      -3.2037      1.00000
      4      -0.7529      1.00000
      5      -0.2114      1.00000
      6       1.1095      1.00000
      7       2.8578      0.09233
      8       3.0522     -0.02538
      9       5.4837     -0.00000
     10       6.4245     -0.00000
     11       8.2397      0.00000
     12       9.4275      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4690      1.00000
      2      -5.1120      1.00000
      3      -3.2037      1.00000
      4      -0.7529      1.00000
      5      -0.2114      1.00000
      6       1.1095      1.00000
      7       2.8578      0.09228
      8       3.0522     -0.02539
      9       5.4837     -0.00000
     10       6.4245     -0.00000
     11       8.2398      0.00000
     12       8.6724      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7535      1.00000
      2      -3.7330      1.00000
      3      -2.4301      1.00000
      4      -2.3965      1.00000
      5      -0.8080      1.00000
      6       0.0277      1.00000
      7       2.3211      1.00554
      8       2.5638      1.00983
      9       5.2507     -0.00000
     10       5.6259     -0.00000
     11       8.3504      0.00000
     12       9.3540      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7535      1.00000
      2      -3.7330      1.00000
      3      -2.4301      1.00000
      4      -2.3965      1.00000
      5      -0.8080      1.00000
      6       0.0277      1.00000
      7       2.3211      1.00554
      8       2.5638      1.00984
      9       5.2507     -0.00000
     10       5.6259     -0.00000
     11       8.3504      0.00000
     12       8.9734      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7535      1.00000
      2      -3.7330      1.00000
      3      -2.4301      1.00000
      4      -2.3965      1.00000
      5      -0.8080      1.00000
      6       0.0277      1.00000
      7       2.3211      1.00554
      8       2.5638      1.00985
      9       5.2507     -0.00000
     10       5.6259     -0.00000
     11       8.3504      0.00000
     12       8.9650      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3909      1.00000
      2      -9.0492      1.00000
      3      -7.1472      1.00000
      4      -4.4050      1.00000
      5      -1.0683      1.00000
      6       2.7487      0.46042
      7       5.2220     -0.00000
      8       7.2443     -0.00000
      9       7.3482     -0.00000
     10       9.9851      0.00000
     11       9.9976      0.00000
     12      10.9308      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.3909      1.00000
      2      -9.0492      1.00000
      3      -7.1472      1.00000
      4      -4.4050      1.00000
      5      -1.0683      1.00000
      6       2.7487      0.46043
      7       5.2220     -0.00000
      8       7.2443     -0.00000
      9       7.3482     -0.00000
     10       9.9851      0.00000
     11       9.9976      0.00000
     12      10.9038      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3909      1.00000
      2      -9.0492      1.00000
      3      -7.1472      1.00000
      4      -4.4050      1.00000
      5      -1.0683      1.00000
      6       2.7487      0.46043
      7       5.2220     -0.00000
      8       7.2443     -0.00000
      9       7.3482     -0.00000
     10       9.9851      0.00000
     11       9.9976      0.00000
     12      10.9043      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1869      1.00000
      2      -7.8406      1.00000
      3      -5.9310      1.00000
      4      -3.1750      1.00000
      5       0.1294      1.00000
      6       3.7885     -0.00000
      7       5.6439     -0.00000
      8       6.4004     -0.00000
      9       6.9850     -0.00000
     10       8.0248     -0.00000
     11       8.3847      0.00000
     12       8.5650      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1870      1.00000
      2      -7.8406      1.00000
      3      -5.9310      1.00000
      4      -3.1750      1.00000
      5       0.1294      1.00000
      6       3.7885     -0.00000
      7       5.6439     -0.00000
      8       6.4004     -0.00000
      9       6.9850     -0.00000
     10       8.0248     -0.00000
     11       8.3847      0.00000
     12       8.5650      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1870      1.00000
      2      -7.8406      1.00000
      3      -5.9310      1.00000
      4      -3.1750      1.00000
      5       0.1294      1.00000
      6       3.7885     -0.00000
      7       5.6439     -0.00000
      8       6.4004     -0.00000
      9       6.9850     -0.00000
     10       8.0248     -0.00000
     11       8.3847      0.00000
     12       8.5650      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1869      1.00000
      2      -7.8406      1.00000
      3      -5.9310      1.00000
      4      -3.1750      1.00000
      5       0.1294      1.00000
      6       3.7885     -0.00000
      7       5.6439     -0.00000
      8       6.4004     -0.00000
      9       6.9850     -0.00000
     10       8.0248     -0.00000
     11       8.3847      0.00000
     12       8.5650      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1870      1.00000
      2      -7.8406      1.00000
      3      -5.9310      1.00000
      4      -3.1750      1.00000
      5       0.1294      1.00000
      6       3.7885     -0.00000
      7       5.6439     -0.00000
      8       6.4004     -0.00000
      9       6.9850     -0.00000
     10       8.0248     -0.00000
     11       8.3847      0.00000
     12       8.5650      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1870      1.00000
      2      -7.8406      1.00000
      3      -5.9310      1.00000
      4      -3.1750      1.00000
      5       0.1294      1.00000
      6       3.7885     -0.00000
      7       5.6439     -0.00000
      8       6.4004     -0.00000
      9       6.9850     -0.00000
     10       8.0248     -0.00000
     11       8.3847      0.00000
     12       8.5650      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3763      1.00000
      2      -6.0228      1.00000
      3      -4.1076      1.00000
      4      -1.3725      1.00000
      5       1.3988      1.00000
      6       2.1634      1.00017
      7       3.1862     -0.00372
      8       4.8888     -0.00000
      9       5.5555     -0.00000
     10       7.0980     -0.00000
     11       7.4431     -0.00000
     12       8.0038     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3763      1.00000
      2      -6.0228      1.00000
      3      -4.1076      1.00000
      4      -1.3725      1.00000
      5       1.3988      1.00000
      6       2.1634      1.00017
      7       3.1862     -0.00372
      8       4.8888     -0.00000
      9       5.5555     -0.00000
     10       7.0980     -0.00000
     11       7.4431     -0.00000
     12       8.0038     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3763      1.00000
      2      -6.0228      1.00000
      3      -4.1076      1.00000
      4      -1.3725      1.00000
      5       1.3988      1.00000
      6       2.1634      1.00017
      7       3.1862     -0.00372
      8       4.8888     -0.00000
      9       5.5555     -0.00000
     10       7.0980     -0.00000
     11       7.4431     -0.00000
     12       8.0038     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3763      1.00000
      2      -6.0228      1.00000
      3      -4.1076      1.00000
      4      -1.3725      1.00000
      5       1.3988      1.00000
      6       2.1634      1.00017
      7       3.1862     -0.00372
      8       4.8888     -0.00000
      9       5.5555     -0.00000
     10       7.0980     -0.00000
     11       7.4431     -0.00000
     12       8.0038     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3763      1.00000
      2      -6.0228      1.00000
      3      -4.1076      1.00000
      4      -1.3725      1.00000
      5       1.3988      1.00000
      6       2.1634      1.00017
      7       3.1862     -0.00372
      8       4.8888     -0.00000
      9       5.5555     -0.00000
     10       7.0980     -0.00000
     11       7.4431     -0.00000
     12       8.0038     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3763      1.00000
      2      -6.0228      1.00000
      3      -4.1076      1.00000
      4      -1.3725      1.00000
      5       1.3988      1.00000
      6       2.1634      1.00017
      7       3.1862     -0.00372
      8       4.8888     -0.00000
      9       5.5555     -0.00000
     10       7.0980     -0.00000
     11       7.4431     -0.00000
     12       8.0038     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9529      1.00000
      2      -3.5989      1.00000
      3      -1.9429      1.00000
      4      -1.7565      1.00000
      5      -0.5724      1.00000
      6       1.0568      1.00000
      7       1.7084      1.00000
      8       4.0745     -0.00000
      9       4.3290     -0.00000
     10       6.6211     -0.00000
     11       7.0274     -0.00000
     12       7.8029     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9529      1.00000
      2      -3.5989      1.00000
      3      -1.9429      1.00000
      4      -1.7565      1.00000
      5      -0.5724      1.00000
      6       1.0568      1.00000
      7       1.7084      1.00000
      8       4.0745     -0.00000
      9       4.3290     -0.00000
     10       6.6211     -0.00000
     11       7.0274     -0.00000
     12       7.8029     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9529      1.00000
      2      -3.5989      1.00000
      3      -1.9429      1.00000
      4      -1.7565      1.00000
      5      -0.5724      1.00000
      6       1.0568      1.00000
      7       1.7084      1.00000
      8       4.0745     -0.00000
      9       4.3290     -0.00000
     10       6.6211     -0.00000
     11       7.0274     -0.00000
     12       7.8029     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9529      1.00000
      2      -3.5989      1.00000
      3      -1.9429      1.00000
      4      -1.7565      1.00000
      5      -0.5724      1.00000
      6       1.0568      1.00000
      7       1.7084      1.00000
      8       4.0745     -0.00000
      9       4.3290     -0.00000
     10       6.6211     -0.00000
     11       7.0274     -0.00000
     12       7.8029     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9529      1.00000
      2      -3.5989      1.00000
      3      -1.9429      1.00000
      4      -1.7565      1.00000
      5      -0.5724      1.00000
      6       1.0568      1.00000
      7       1.7084      1.00000
      8       4.0745     -0.00000
      9       4.3290     -0.00000
     10       6.6211     -0.00000
     11       7.0274     -0.00000
     12       7.8029     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9529      1.00000
      2      -3.5989      1.00000
      3      -1.9429      1.00000
      4      -1.7565      1.00000
      5      -0.5724      1.00000
      6       1.0568      1.00000
      7       1.7084      1.00000
      8       4.0745     -0.00000
      9       4.3290     -0.00000
     10       6.6211     -0.00000
     11       7.0274     -0.00000
     12       7.8029     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6782      1.00000
      2      -6.3265      1.00000
      3      -4.4107      1.00000
      4      -1.6578      1.00000
      5       1.5532      1.00000
      6       4.0347     -0.00000
      7       4.3140     -0.00000
      8       5.3112     -0.00000
      9       5.5657     -0.00000
     10       5.9724     -0.00000
     11       7.0891     -0.00000
     12       7.3691     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.6782      1.00000
      2      -6.3265      1.00000
      3      -4.4107      1.00000
      4      -1.6578      1.00000
      5       1.5532      1.00000
      6       4.0347     -0.00000
      7       4.3140     -0.00000
      8       5.3112     -0.00000
      9       5.5657     -0.00000
     10       5.9724     -0.00000
     11       7.0891     -0.00000
     12       7.3691     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6782      1.00000
      2      -6.3265      1.00000
      3      -4.4107      1.00000
      4      -1.6578      1.00000
      5       1.5532      1.00000
      6       4.0347     -0.00000
      7       4.3140     -0.00000
      8       5.3112     -0.00000
      9       5.5657     -0.00000
     10       5.9724     -0.00000
     11       7.0891     -0.00000
     12       7.3691     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      1.00000
      2      -4.2037      1.00000
      3      -2.3016      1.00000
      4       0.1184      1.00000
      5       0.6766      1.00000
      6       1.9451      1.00000
      7       3.2095     -0.00239
      8       3.6800     -0.00000
      9       4.0010     -0.00000
     10       4.8692     -0.00000
     11       6.3270     -0.00000
     12       6.8750     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      1.00000
      2      -4.2037      1.00000
      3      -2.3016      1.00000
      4       0.1184      1.00000
      5       0.6766      1.00000
      6       1.9451      1.00000
      7       3.2095     -0.00239
      8       3.6800     -0.00000
      9       4.0010     -0.00000
     10       4.8692     -0.00000
     11       6.3270     -0.00000
     12       6.8750     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      1.00000
      2      -4.2037      1.00000
      3      -2.3016      1.00000
      4       0.1184      1.00000
      5       0.6766      1.00000
      6       1.9451      1.00000
      7       3.2095     -0.00238
      8       3.6800     -0.00000
      9       4.0010     -0.00000
     10       4.8692     -0.00000
     11       6.3270     -0.00000
     12       6.8750     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      1.00000
      2      -4.2037      1.00000
      3      -2.3016      1.00000
      4       0.1184      1.00000
      5       0.6766      1.00000
      6       1.9451      1.00000
      7       3.2095     -0.00239
      8       3.6800     -0.00000
      9       4.0010     -0.00000
     10       4.8692     -0.00000
     11       6.3270     -0.00000
     12       6.8750     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      1.00000
      2      -4.2037      1.00000
      3      -2.3016      1.00000
      4       0.1184      1.00000
      5       0.6766      1.00000
      6       1.9451      1.00000
      7       3.2095     -0.00238
      8       3.6800     -0.00000
      9       4.0010     -0.00000
     10       4.8692     -0.00000
     11       6.3270     -0.00000
     12       6.8750     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      1.00000
      2      -4.2037      1.00000
      3      -2.3016      1.00000
      4       0.1184      1.00000
      5       0.6766      1.00000
      6       1.9451      1.00000
      7       3.2095     -0.00239
      8       3.6800     -0.00000
      9       4.0010     -0.00000
     10       4.8692     -0.00000
     11       6.3270     -0.00000
     12       6.8750     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8451      1.00000
      2      -2.8161      1.00000
      3      -1.5230      1.00000
      4      -1.5154      1.00000
      5       0.0533      1.00000
      6       0.9076      1.00000
      7       2.7413      0.51120
      8       2.9571     -0.03099
      9       3.8136     -0.00000
     10       4.7993     -0.00000
     11       6.1488     -0.00000
     12       6.4537     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8451      1.00000
      2      -2.8161      1.00000
      3      -1.5230      1.00000
      4      -1.5154      1.00000
      5       0.0533      1.00000
      6       0.9076      1.00000
      7       2.7413      0.51113
      8       2.9571     -0.03098
      9       3.8136     -0.00000
     10       4.7993     -0.00000
     11       6.1488     -0.00000
     12       6.4537     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8451      1.00000
      2      -2.8161      1.00000
      3      -1.5230      1.00000
      4      -1.5154      1.00000
      5       0.0533      1.00000
      6       0.9076      1.00000
      7       2.7413      0.51114
      8       2.9571     -0.03099
      9       3.8135     -0.00000
     10       4.7993     -0.00000
     11       6.1488     -0.00000
     12       6.4537     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1290      1.00000
      2      -1.7985      1.00000
      3      -0.1584      1.00000
      4      -0.1314      1.00000
      5      -0.0547      1.00000
      6       1.0358      1.00000
      7       1.3142      1.00000
      8       2.4409      1.02724
      9       3.6335     -0.00000
     10       3.8024     -0.00000
     11       5.9133     -0.00000
     12       6.1198     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1290      1.00000
      2      -1.7985      1.00000
      3      -0.1584      1.00000
      4      -0.1314      1.00000
      5      -0.0547      1.00000
      6       1.0358      1.00000
      7       1.3142      1.00000
      8       2.4409      1.02724
      9       3.6335     -0.00000
     10       3.8024     -0.00000
     11       5.9133     -0.00000
     12       6.1187     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1290      1.00000
      2      -1.7985      1.00000
      3      -0.1584      1.00000
      4      -0.1314      1.00000
      5      -0.0547      1.00000
      6       1.0358      1.00000
      7       1.3142      1.00000
      8       2.4409      1.02724
      9       3.6335     -0.00000
     10       3.8024     -0.00000
     11       5.9134     -0.00000
     12       6.1195     -0.00000
 Fermi energy:         2.7435886545

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2927      1.00000
      2      -9.9544      1.00000
      3      -8.0587      1.00000
      4      -5.3333      1.00000
      5      -1.9801      1.00000
      6       1.8598      1.00000
      7       4.4598     -0.00000
      8       6.5138     -0.00000
      9       6.6386     -0.00000
     10      10.7749      0.00000
     11      10.8499      0.00000
     12      15.6302      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9922      1.00000
      2      -9.6528      1.00000
      3      -7.7549      1.00000
      4      -5.0233      1.00000
      5      -1.6752      1.00000
      6       2.1641      1.00019
      7       4.7175     -0.00000
      8       6.7638     -0.00000
      9       6.8837     -0.00000
     10      10.9287      0.00000
     11      11.0651      0.00000
     12      12.0213      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9922      1.00000
      2      -9.6528      1.00000
      3      -7.7549      1.00000
      4      -5.0233      1.00000
      5      -1.6752      1.00000
      6       2.1641      1.00019
      7       4.7175     -0.00000
      8       6.7638     -0.00000
      9       6.8837     -0.00000
     10      10.9287      0.00000
     11      11.0651      0.00000
     12      12.0213      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9922      1.00000
      2      -9.6528      1.00000
      3      -7.7549      1.00000
      4      -5.0233      1.00000
      5      -1.6752      1.00000
      6       2.1641      1.00019
      7       4.7175     -0.00000
      8       6.7638     -0.00000
      9       6.8837     -0.00000
     10      10.9287      0.00000
     11      11.0651      0.00000
     12      12.0213      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0901      1.00000
      2      -8.7473      1.00000
      3      -6.8433      1.00000
      4      -4.0967      1.00000
      5      -0.7665      1.00000
      6       3.0263     -0.03048
      7       5.4575     -0.00000
      8       7.2412     -0.00000
      9       7.5587     -0.00000
     10       8.0985     -0.00000
     11       8.8272      0.00000
     12      10.4167      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0901      1.00000
      2      -8.7473      1.00000
      3      -6.8433      1.00000
      4      -4.0967      1.00000
      5      -0.7665      1.00000
      6       3.0263     -0.03048
      7       5.4575     -0.00000
      8       7.2412     -0.00000
      9       7.5587     -0.00000
     10       8.0985     -0.00000
     11       8.8272      0.00000
     12      10.4167      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0901      1.00000
      2      -8.7473      1.00000
      3      -6.8433      1.00000
      4      -4.0967      1.00000
      5      -0.7665      1.00000
      6       3.0263     -0.03048
      7       5.4575     -0.00000
      8       7.2412     -0.00000
      9       7.5587     -0.00000
     10       8.0985     -0.00000
     11       8.8272      0.00000
     12      10.4167      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5843      1.00000
      2      -7.2352      1.00000
      3      -5.3227      1.00000
      4      -2.5671      1.00000
      5       0.7002      1.00000
      6       3.3110     -0.00022
      7       4.5069     -0.00000
      8       5.0003     -0.00000
      9       6.4482     -0.00000
     10       6.9179     -0.00000
     11       8.6715      0.00000
     12       9.0187      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5843      1.00000
      2      -7.2352      1.00000
      3      -5.3227      1.00000
      4      -2.5671      1.00000
      5       0.7002      1.00000
      6       3.3110     -0.00022
      7       4.5069     -0.00000
      8       5.0003     -0.00000
      9       6.4482     -0.00000
     10       6.9179     -0.00000
     11       8.6714      0.00000
     12       9.0274      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5843      1.00000
      2      -7.2352      1.00000
      3      -5.3227      1.00000
      4      -2.5671      1.00000
      5       0.7002      1.00000
      6       3.3110     -0.00022
      7       4.5069     -0.00000
      8       5.0003     -0.00000
      9       6.4482     -0.00000
     10       6.9179     -0.00000
     11       8.6714      0.00000
     12       9.0178      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.4690      1.00000
      2      -5.1120      1.00000
      3      -3.2037      1.00000
      4      -0.7529      1.00000
      5      -0.2114      1.00000
      6       1.1095      1.00000
      7       2.8578      0.09229
      8       3.0522     -0.02539
      9       5.4837     -0.00000
     10       6.4245     -0.00000
     11       8.2398      0.00000
     12       8.6720      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4690      1.00000
      2      -5.1120      1.00000
      3      -3.2037      1.00000
      4      -0.7529      1.00000
      5      -0.2114      1.00000
      6       1.1095      1.00000
      7       2.8578      0.09231
      8       3.0522     -0.02539
      9       5.4837     -0.00000
     10       6.4245     -0.00000
     11       8.2398      0.00000
     12       8.6724      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4690      1.00000
      2      -5.1120      1.00000
      3      -3.2037      1.00000
      4      -0.7529      1.00000
      5      -0.2114      1.00000
      6       1.1095      1.00000
      7       2.8578      0.09232
      8       3.0522     -0.02539
      9       5.4837     -0.00000
     10       6.4245     -0.00000
     11       8.2398      0.00000
     12       8.6721      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7535      1.00000
      2      -3.7330      1.00000
      3      -2.4301      1.00000
      4      -2.3965      1.00000
      5      -0.8080      1.00000
      6       0.0277      1.00000
      7       2.3211      1.00554
      8       2.5638      1.00984
      9       5.2507     -0.00000
     10       5.6259     -0.00000
     11       8.3504      0.00000
     12       8.9625      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7535      1.00000
      2      -3.7330      1.00000
      3      -2.4301      1.00000
      4      -2.3965      1.00000
      5      -0.8080      1.00000
      6       0.0277      1.00000
      7       2.3211      1.00554
      8       2.5638      1.00984
      9       5.2507     -0.00000
     10       5.6259     -0.00000
     11       8.3504      0.00000
     12       8.9720      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7535      1.00000
      2      -3.7330      1.00000
      3      -2.4301      1.00000
      4      -2.3965      1.00000
      5      -0.8080      1.00000
      6       0.0277      1.00000
      7       2.3211      1.00554
      8       2.5638      1.00984
      9       5.2507     -0.00000
     10       5.6259     -0.00000
     11       8.3504      0.00000
     12       8.9644      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3909      1.00000
      2      -9.0492      1.00000
      3      -7.1472      1.00000
      4      -4.4050      1.00000
      5      -1.0683      1.00000
      6       2.7487      0.46037
      7       5.2220     -0.00000
      8       7.2443     -0.00000
      9       7.3482     -0.00000
     10       9.9852      0.00000
     11       9.9976      0.00000
     12      10.8993      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.3909      1.00000
      2      -9.0492      1.00000
      3      -7.1472      1.00000
      4      -4.4050      1.00000
      5      -1.0683      1.00000
      6       2.7487      0.46036
      7       5.2220     -0.00000
      8       7.2443     -0.00000
      9       7.3482     -0.00000
     10       9.9852      0.00000
     11       9.9975      0.00000
     12      10.8948      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3909      1.00000
      2      -9.0492      1.00000
      3      -7.1472      1.00000
      4      -4.4050      1.00000
      5      -1.0683      1.00000
      6       2.7487      0.46036
      7       5.2220     -0.00000
      8       7.2443     -0.00000
      9       7.3482     -0.00000
     10       9.9852      0.00000
     11       9.9975      0.00000
     12      10.8943      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1869      1.00000
      2      -7.8406      1.00000
      3      -5.9310      1.00000
      4      -3.1750      1.00000
      5       0.1294      1.00000
      6       3.7885     -0.00000
      7       5.6439     -0.00000
      8       6.4004     -0.00000
      9       6.9850     -0.00000
     10       8.0248     -0.00000
     11       8.3849      0.00000
     12       8.5652      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1869      1.00000
      2      -7.8406      1.00000
      3      -5.9310      1.00000
      4      -3.1750      1.00000
      5       0.1294      1.00000
      6       3.7885     -0.00000
      7       5.6439     -0.00000
      8       6.4004     -0.00000
      9       6.9850     -0.00000
     10       8.0248     -0.00000
     11       8.3849      0.00000
     12       8.5652      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1869      1.00000
      2      -7.8406      1.00000
      3      -5.9310      1.00000
      4      -3.1750      1.00000
      5       0.1294      1.00000
      6       3.7885     -0.00000
      7       5.6439     -0.00000
      8       6.4004     -0.00000
      9       6.9850     -0.00000
     10       8.0248     -0.00000
     11       8.3849      0.00000
     12       8.5652      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1869      1.00000
      2      -7.8406      1.00000
      3      -5.9310      1.00000
      4      -3.1750      1.00000
      5       0.1294      1.00000
      6       3.7885     -0.00000
      7       5.6439     -0.00000
      8       6.4004     -0.00000
      9       6.9850     -0.00000
     10       8.0248     -0.00000
     11       8.3849      0.00000
     12       8.5652      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1869      1.00000
      2      -7.8406      1.00000
      3      -5.9310      1.00000
      4      -3.1750      1.00000
      5       0.1294      1.00000
      6       3.7885     -0.00000
      7       5.6439     -0.00000
      8       6.4004     -0.00000
      9       6.9850     -0.00000
     10       8.0248     -0.00000
     11       8.3849      0.00000
     12       8.5652      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1869      1.00000
      2      -7.8406      1.00000
      3      -5.9310      1.00000
      4      -3.1750      1.00000
      5       0.1294      1.00000
      6       3.7885     -0.00000
      7       5.6439     -0.00000
      8       6.4004     -0.00000
      9       6.9850     -0.00000
     10       8.0248     -0.00000
     11       8.3849      0.00000
     12       8.5652      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3763      1.00000
      2      -6.0228      1.00000
      3      -4.1076      1.00000
      4      -1.3724      1.00000
      5       1.3988      1.00000
      6       2.1634      1.00017
      7       3.1862     -0.00372
      8       4.8888     -0.00000
      9       5.5555     -0.00000
     10       7.0980     -0.00000
     11       7.4431     -0.00000
     12       8.0038     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3763      1.00000
      2      -6.0228      1.00000
      3      -4.1076      1.00000
      4      -1.3724      1.00000
      5       1.3988      1.00000
      6       2.1634      1.00017
      7       3.1862     -0.00372
      8       4.8888     -0.00000
      9       5.5555     -0.00000
     10       7.0980     -0.00000
     11       7.4431     -0.00000
     12       8.0038     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3763      1.00000
      2      -6.0228      1.00000
      3      -4.1076      1.00000
      4      -1.3724      1.00000
      5       1.3988      1.00000
      6       2.1634      1.00017
      7       3.1862     -0.00372
      8       4.8888     -0.00000
      9       5.5555     -0.00000
     10       7.0980     -0.00000
     11       7.4431     -0.00000
     12       8.0038     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3763      1.00000
      2      -6.0228      1.00000
      3      -4.1076      1.00000
      4      -1.3724      1.00000
      5       1.3988      1.00000
      6       2.1634      1.00017
      7       3.1862     -0.00372
      8       4.8888     -0.00000
      9       5.5555     -0.00000
     10       7.0980     -0.00000
     11       7.4431     -0.00000
     12       8.0038     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3763      1.00000
      2      -6.0228      1.00000
      3      -4.1076      1.00000
      4      -1.3724      1.00000
      5       1.3988      1.00000
      6       2.1634      1.00017
      7       3.1862     -0.00372
      8       4.8888     -0.00000
      9       5.5555     -0.00000
     10       7.0980     -0.00000
     11       7.4431     -0.00000
     12       8.0038     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3763      1.00000
      2      -6.0228      1.00000
      3      -4.1076      1.00000
      4      -1.3724      1.00000
      5       1.3988      1.00000
      6       2.1634      1.00017
      7       3.1862     -0.00372
      8       4.8888     -0.00000
      9       5.5555     -0.00000
     10       7.0980     -0.00000
     11       7.4431     -0.00000
     12       8.0038     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9529      1.00000
      2      -3.5989      1.00000
      3      -1.9428      1.00000
      4      -1.7565      1.00000
      5      -0.5724      1.00000
      6       1.0568      1.00000
      7       1.7084      1.00000
      8       4.0745     -0.00000
      9       4.3290     -0.00000
     10       6.6211     -0.00000
     11       7.0274     -0.00000
     12       7.8029     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9529      1.00000
      2      -3.5989      1.00000
      3      -1.9428      1.00000
      4      -1.7565      1.00000
      5      -0.5724      1.00000
      6       1.0568      1.00000
      7       1.7084      1.00000
      8       4.0745     -0.00000
      9       4.3290     -0.00000
     10       6.6211     -0.00000
     11       7.0274     -0.00000
     12       7.8029     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9529      1.00000
      2      -3.5989      1.00000
      3      -1.9428      1.00000
      4      -1.7565      1.00000
      5      -0.5724      1.00000
      6       1.0568      1.00000
      7       1.7084      1.00000
      8       4.0745     -0.00000
      9       4.3290     -0.00000
     10       6.6211     -0.00000
     11       7.0274     -0.00000
     12       7.8029     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9529      1.00000
      2      -3.5989      1.00000
      3      -1.9428      1.00000
      4      -1.7565      1.00000
      5      -0.5724      1.00000
      6       1.0568      1.00000
      7       1.7084      1.00000
      8       4.0745     -0.00000
      9       4.3290     -0.00000
     10       6.6211     -0.00000
     11       7.0274     -0.00000
     12       7.8029     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9529      1.00000
      2      -3.5989      1.00000
      3      -1.9428      1.00000
      4      -1.7565      1.00000
      5      -0.5724      1.00000
      6       1.0568      1.00000
      7       1.7084      1.00000
      8       4.0745     -0.00000
      9       4.3290     -0.00000
     10       6.6211     -0.00000
     11       7.0274     -0.00000
     12       7.8029     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9529      1.00000
      2      -3.5989      1.00000
      3      -1.9428      1.00000
      4      -1.7565      1.00000
      5      -0.5724      1.00000
      6       1.0568      1.00000
      7       1.7084      1.00000
      8       4.0745     -0.00000
      9       4.3290     -0.00000
     10       6.6211     -0.00000
     11       7.0274     -0.00000
     12       7.8029     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6782      1.00000
      2      -6.3265      1.00000
      3      -4.4107      1.00000
      4      -1.6578      1.00000
      5       1.5532      1.00000
      6       4.0347     -0.00000
      7       4.3140     -0.00000
      8       5.3112     -0.00000
      9       5.5657     -0.00000
     10       5.9724     -0.00000
     11       7.0891     -0.00000
     12       7.3691     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.6782      1.00000
      2      -6.3265      1.00000
      3      -4.4107      1.00000
      4      -1.6578      1.00000
      5       1.5532      1.00000
      6       4.0347     -0.00000
      7       4.3140     -0.00000
      8       5.3112     -0.00000
      9       5.5657     -0.00000
     10       5.9724     -0.00000
     11       7.0891     -0.00000
     12       7.3691     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6782      1.00000
      2      -6.3265      1.00000
      3      -4.4107      1.00000
      4      -1.6578      1.00000
      5       1.5532      1.00000
      6       4.0347     -0.00000
      7       4.3140     -0.00000
      8       5.3112     -0.00000
      9       5.5657     -0.00000
     10       5.9724     -0.00000
     11       7.0891     -0.00000
     12       7.3691     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      1.00000
      2      -4.2037      1.00000
      3      -2.3016      1.00000
      4       0.1184      1.00000
      5       0.6766      1.00000
      6       1.9451      1.00000
      7       3.2095     -0.00238
      8       3.6800     -0.00000
      9       4.0010     -0.00000
     10       4.8692     -0.00000
     11       6.3270     -0.00000
     12       6.8750     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      1.00000
      2      -4.2037      1.00000
      3      -2.3016      1.00000
      4       0.1184      1.00000
      5       0.6766      1.00000
      6       1.9451      1.00000
      7       3.2095     -0.00238
      8       3.6800     -0.00000
      9       4.0010     -0.00000
     10       4.8692     -0.00000
     11       6.3270     -0.00000
     12       6.8750     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      1.00000
      2      -4.2037      1.00000
      3      -2.3016      1.00000
      4       0.1184      1.00000
      5       0.6766      1.00000
      6       1.9451      1.00000
      7       3.2095     -0.00239
      8       3.6800     -0.00000
      9       4.0010     -0.00000
     10       4.8692     -0.00000
     11       6.3270     -0.00000
     12       6.8750     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      1.00000
      2      -4.2037      1.00000
      3      -2.3016      1.00000
      4       0.1184      1.00000
      5       0.6766      1.00000
      6       1.9451      1.00000
      7       3.2095     -0.00238
      8       3.6800     -0.00000
      9       4.0010     -0.00000
     10       4.8692     -0.00000
     11       6.3270     -0.00000
     12       6.8750     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      1.00000
      2      -4.2037      1.00000
      3      -2.3016      1.00000
      4       0.1184      1.00000
      5       0.6766      1.00000
      6       1.9451      1.00000
      7       3.2095     -0.00239
      8       3.6800     -0.00000
      9       4.0010     -0.00000
     10       4.8692     -0.00000
     11       6.3270     -0.00000
     12       6.8750     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      1.00000
      2      -4.2037      1.00000
      3      -2.3016      1.00000
      4       0.1184      1.00000
      5       0.6766      1.00000
      6       1.9451      1.00000
      7       3.2095     -0.00238
      8       3.6800     -0.00000
      9       4.0010     -0.00000
     10       4.8692     -0.00000
     11       6.3270     -0.00000
     12       6.8750     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8451      1.00000
      2      -2.8161      1.00000
      3      -1.5230      1.00000
      4      -1.5154      1.00000
      5       0.0533      1.00000
      6       0.9076      1.00000
      7       2.7413      0.51111
      8       2.9571     -0.03099
      9       3.8136     -0.00000
     10       4.7993     -0.00000
     11       6.1488     -0.00000
     12       6.4537     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8451      1.00000
      2      -2.8161      1.00000
      3      -1.5230      1.00000
      4      -1.5154      1.00000
      5       0.0533      1.00000
      6       0.9076      1.00000
      7       2.7413      0.51111
      8       2.9571     -0.03099
      9       3.8136     -0.00000
     10       4.7993     -0.00000
     11       6.1488     -0.00000
     12       6.4537     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8451      1.00000
      2      -2.8161      1.00000
      3      -1.5230      1.00000
      4      -1.5154      1.00000
      5       0.0533      1.00000
      6       0.9076      1.00000
      7       2.7413      0.51114
      8       2.9571     -0.03098
      9       3.8136     -0.00000
     10       4.7993     -0.00000
     11       6.1488     -0.00000
     12       6.4537     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1290      1.00000
      2      -1.7985      1.00000
      3      -0.1584      1.00000
      4      -0.1314      1.00000
      5      -0.0547      1.00000
      6       1.0358      1.00000
      7       1.3142      1.00000
      8       2.4409      1.02725
      9       3.6335     -0.00000
     10       3.8024     -0.00000
     11       5.9133     -0.00000
     12       6.1188     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1290      1.00000
      2      -1.7985      1.00000
      3      -0.1584      1.00000
      4      -0.1314      1.00000
      5      -0.0547      1.00000
      6       1.0358      1.00000
      7       1.3142      1.00000
      8       2.4409      1.02724
      9       3.6335     -0.00000
     10       3.8024     -0.00000
     11       5.9133     -0.00000
     12       6.1183     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1290      1.00000
      2      -1.7985      1.00000
      3      -0.1584      1.00000
      4      -0.1314      1.00000
      5      -0.0547      1.00000
      6       1.0358      1.00000
      7       1.3142      1.00000
      8       2.4409      1.02724
      9       3.6335     -0.00000
     10       3.8024     -0.00000
     11       5.9133     -0.00000
     12       6.1168     -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   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000  -0.000  15.781  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 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   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.880   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.772   0.000   0.000
 -0.005  -0.009   0.000   5.470   0.000   0.000  15.781   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
116.484 -62.208   0.000  -0.173  -0.000  -0.000  -0.005   0.000
-62.208  33.222  -0.000   0.084   0.000   0.000   0.004  -0.000
  0.000  -0.000   2.086  -0.000  -0.000  -0.323   0.000   0.000
 -0.173   0.084  -0.000   1.605   0.000   0.000  -0.246  -0.000
 -0.000   0.000  -0.000   0.000   2.086   0.000  -0.000  -0.323
 -0.000   0.000  -0.323   0.000   0.000   0.050  -0.000  -0.000
 -0.005   0.004   0.000  -0.246  -0.000  -0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.323  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   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    113.9899: real time    114.8676
    FORNL :  cpu time      0.3472: real time      0.3528
    FORCOR:  cpu time      1.8825: 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
 -----------------------------------------------------------------------------------------------
   -.355E-05 0.118E-05 0.153E+03   0.444E-13 0.288E-13 -.152E+03   0.467E-05 -.896E-06 -.927E+00
   -.237E-05 -.211E-05 0.515E+02   -.141E-12 -.779E-13 -.518E+02   0.341E-05 0.137E-05 0.309E+00
   -.140E-06 0.175E-05 -.516E+02   0.134E-12 0.751E-13 0.519E+02   0.387E-05 -.142E-05 -.303E+00
   -.521E-05 -.744E-05 -.153E+03   -.368E-13 -.212E-13 0.152E+03   0.433E-05 0.695E-05 0.898E+00
 -----------------------------------------------------------------------------------------------
   -.133E-04 -.771E-05 0.570E-02   0.721E-15 0.484E-14 0.284E-13   0.163E-04 0.601E-05 -.230E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000001     -0.030553
      1.42873      0.82488      2.38667        -0.000001     -0.000001     -0.004056
      2.85746      1.64976      4.71830         0.000003      0.000001      0.013942
      0.00000      0.00000      7.10927        -0.000002     -0.000000      0.020667
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000002     -0.018423


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98181055 eV

  energy  without entropy=      -10.98075902  energy(sigma->0) =      -10.98146004
 
 d Force = 0.1488286E-02[ 0.123E-02, 0.174E-02]  d Energy = 0.1711634E-02-0.223E-03
 d Force = 0.7124965E+01[ 0.710E+01, 0.715E+01]  d Ewald  = 0.7124969E+01-0.455E-05


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


    POTLOK:  cpu time      1.8834: real time      1.8952


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.308E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  66.2581
 eigenvalue spectrum of G is 66.2581


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


    WAVPRE:  cpu time      0.0054: real time      0.0711
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0401: real time      0.0404
    POTLOK:  cpu time      1.8815: real time      1.8937
    EDDIAG:  cpu time    154.6484: real time    155.9719
    CHARGE:  cpu time      0.1555: real time      0.1569
 writing wavefunctions
     LOOP+:  cpu time   2939.1231: real time   2964.9603


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


    POTLOK:  cpu time      0.6505: real time      0.6562
    SETDIJ:  cpu time      1.2364: real time      1.2421
    TRIAL :  cpu time    154.7902: real time    156.1323
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1556: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.8393: real time    158.1951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3005066E-01  (-0.1641962E-01)
 number of electron      12.0000000 magnetization       0.0000043
 augmentation part       -0.0035724 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -487.87891747
  -exchange      EXHF   =        26.31542115
  -V(xc)+E(xc)   XCENC  =       -66.94896988
  PAW double counting   =     81046.24035342   -80965.46710207
  entropy T*S    EENTRO =        -0.00065804
  eigenvalues    EBANDS =       -33.02634204
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95175208 eV

  energy without entropy =      -10.95109404  energy(sigma->0) =      -10.95153273
  exchange ACFDT corr.  =        -0.00256759  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6494
    SETDIJ:  cpu time      1.2325: real time      1.2382
    TRIAL :  cpu time    154.6878: real time    156.0237
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1564: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    156.7229: real time    158.0719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1190886E-01  (-0.1118295E-01)
 number of electron      12.0000000 magnetization       0.0000032
 augmentation part       -0.0035154 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -486.56888000
  -exchange      EXHF   =        26.30521395
  -V(xc)+E(xc)   XCENC  =       -66.95253032
  PAW double counting   =     81033.10619198   -80952.33277722
  entropy T*S    EENTRO =        -0.00056302
  eigenvalues    EBANDS =       -34.33472425
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96366094 eV

  energy without entropy =      -10.96309792  energy(sigma->0) =      -10.96347327
  exchange ACFDT corr.  =        -0.00299610  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6482
    SETDIJ:  cpu time      1.2340: real time      1.2398
    TRIAL :  cpu time    154.6881: real time    156.0260
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1562: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    156.7232: real time    158.0746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8500140E-02  (-0.7333191E-02)
 number of electron      12.0000000 magnetization       0.0000026
 augmentation part       -0.0034731 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -485.74051372
  -exchange      EXHF   =        26.29722072
  -V(xc)+E(xc)   XCENC  =       -66.95533744
  PAW double counting   =     81026.52572774   -80945.75222834
  entropy T*S    EENTRO =        -0.00045690
  eigenvalues    EBANDS =       -35.16096998
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97216108 eV

  energy without entropy =      -10.97170418  energy(sigma->0) =      -10.97200878
  exchange ACFDT corr.  =        -0.00244566  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2354: real time      1.2414
    TRIAL :  cpu time    154.7105: real time    156.0496
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    156.7471: real time    158.0994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5330894E-02  (-0.3640944E-02)
 number of electron      12.0000000 magnetization       0.0000024
 augmentation part       -0.0034450 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -485.87412855
  -exchange      EXHF   =        26.29575038
  -V(xc)+E(xc)   XCENC  =       -66.95592297
  PAW double counting   =     81043.67936527   -80962.90614442
  entropy T*S    EENTRO =        -0.00035956
  eigenvalues    EBANDS =       -35.03045775
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97749198 eV

  energy without entropy =      -10.97713242  energy(sigma->0) =      -10.97737212
  exchange ACFDT corr.  =        -0.00239897  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2358: real time      1.2420
    TRIAL :  cpu time    155.1403: real time    156.4911
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.1783: real time    158.5423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2651699E-02  (-0.1750880E-02)
 number of electron      12.0000000 magnetization       0.0000024
 augmentation part       -0.0034156 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -486.32007660
  -exchange      EXHF   =        26.29765431
  -V(xc)+E(xc)   XCENC  =       -66.95534216
  PAW double counting   =     81097.02719829   -81016.25438748
  entropy T*S    EENTRO =        -0.00027838
  eigenvalues    EBANDS =       -34.58933345
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98014368 eV

  energy without entropy =      -10.97986530  energy(sigma->0) =      -10.98005088
  exchange ACFDT corr.  =        -0.00236460  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2355: real time      1.2414
    TRIAL :  cpu time    154.7118: real time    156.0434
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1564: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    156.7491: real time    158.0939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1231367E-02  (-0.8943149E-03)
 number of electron      12.0000000 magnetization       0.0000026
 augmentation part       -0.0033771 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -486.50607601
  -exchange      EXHF   =        26.29912330
  -V(xc)+E(xc)   XCENC  =       -66.95486240
  PAW double counting   =     81189.01548537   -81108.24295425
  entropy T*S    EENTRO =        -0.00020813
  eigenvalues    EBANDS =       -34.40631562
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98137504 eV

  energy without entropy =      -10.98116692  energy(sigma->0) =      -10.98130567
  exchange ACFDT corr.  =        -0.00232828  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2375: real time      1.2436
    TRIAL :  cpu time    154.3334: real time    155.6429
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    156.3727: real time    157.6953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6798257E-03  (-0.5017844E-03)
 number of electron      12.0000000 magnetization       0.0000029
 augmentation part       -0.0033327 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -486.41161548
  -exchange      EXHF   =        26.29919652
  -V(xc)+E(xc)   XCENC  =       -66.95482252
  PAW double counting   =     81304.53387702   -81223.76148517
  entropy T*S    EENTRO =        -0.00014020
  eigenvalues    EBANDS =       -34.50150008
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98205487 eV

  energy without entropy =      -10.98191467  energy(sigma->0) =      -10.98200814
  exchange ACFDT corr.  =        -0.00228754  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6485
    SETDIJ:  cpu time      1.2417: real time      1.2476
    TRIAL :  cpu time    154.5596: real time    155.8737
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    156.6026: real time    157.9301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3655849E-03  (-0.3014224E-03)
 number of electron      12.0000000 magnetization       0.0000032
 augmentation part       -0.0032869 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -486.29138070
  -exchange      EXHF   =        26.29879940
  -V(xc)+E(xc)   XCENC  =       -66.95492854
  PAW double counting   =     81421.65160257   -81340.87927666
  entropy T*S    EENTRO =        -0.00007423
  eigenvalues    EBANDS =       -34.62159929
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98242046 eV

  energy without entropy =      -10.98234623  energy(sigma->0) =      -10.98239571
  exchange ACFDT corr.  =        -0.00224738  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6479
    SETDIJ:  cpu time      1.2417: real time      1.2477
    TRIAL :  cpu time    154.6439: real time    155.9554
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1565: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    156.6868: real time    158.0119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2552934E-03  (-0.2278790E-03)
 number of electron      12.0000000 magnetization       0.0000034
 augmentation part       -0.0032429 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -486.28885193
  -exchange      EXHF   =        26.29864471
  -V(xc)+E(xc)   XCENC  =       -66.95495617
  PAW double counting   =     81528.42971837   -81447.65735395
  entropy T*S    EENTRO =        -0.00001317
  eigenvalues    EBANDS =       -34.62430552
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98267575 eV

  energy without entropy =      -10.98266258  energy(sigma->0) =      -10.98267136
  exchange ACFDT corr.  =        -0.00221261  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6483
    SETDIJ:  cpu time      1.2399: real time      1.2459
    TRIAL :  cpu time    154.6068: real time    155.9200
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1566: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    156.6486: real time    157.9749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1796996E-03  (-0.1242364E-03)
 number of electron      12.0000000 magnetization       0.0000037
 augmentation part       -0.0032029 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -486.34901784
  -exchange      EXHF   =        26.29860619
  -V(xc)+E(xc)   XCENC  =       -66.95495426
  PAW double counting   =     81623.48234283   -81542.70995236
  entropy T*S    EENTRO =         0.00004128
  eigenvalues    EBANDS =       -34.56436981
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98285545 eV

  energy without entropy =      -10.98289673  energy(sigma->0) =      -10.98286921
  exchange ACFDT corr.  =        -0.00218273  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6483
    SETDIJ:  cpu time      1.2404: real time      1.2464
    TRIAL :  cpu time    154.7331: real time    156.0528
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    156.7747: real time    158.1075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9891731E-04  (-0.6782888E-04)
 number of electron      12.0000000 magnetization       0.0000039
 augmentation part       -0.0031692 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -486.37576774
  -exchange      EXHF   =        26.29840240
  -V(xc)+E(xc)   XCENC  =       -66.95501913
  PAW double counting   =     81709.08338109   -81628.31100818
  entropy T*S    EENTRO =         0.00008938
  eigenvalues    EBANDS =       -34.53748705
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98295437 eV

  energy without entropy =      -10.98304375  energy(sigma->0) =      -10.98298416
  exchange ACFDT corr.  =        -0.00215522  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2434: real time      1.2491
    TRIAL :  cpu time    154.4400: real time    155.7527
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    156.4853: real time    157.8110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5333574E-04  (-0.3458439E-04)
 number of electron      12.0000000 magnetization       0.0000041
 augmentation part       -0.0031417 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -486.34904248
  -exchange      EXHF   =        26.29804437
  -V(xc)+E(xc)   XCENC  =       -66.95514066
  PAW double counting   =     81783.52820792   -81702.75579162
  entropy T*S    EENTRO =         0.00013160
  eigenvalues    EBANDS =       -34.56387757
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98300770 eV

  energy without entropy =      -10.98313930  energy(sigma->0) =      -10.98305157
  exchange ACFDT corr.  =        -0.00212915  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2420: real time      1.2476
    TRIAL :  cpu time    154.3182: real time    155.6305
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1558: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    156.3612: real time    157.6869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2730667E-04  (-0.1746992E-04)
 number of electron      12.0000000 magnetization       0.0000042
 augmentation part       -0.0031196 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -486.31362548
  -exchange      EXHF   =        26.29774572
  -V(xc)+E(xc)   XCENC  =       -66.95524472
  PAW double counting   =     81846.72932549   -81765.95693290
  entropy T*S    EENTRO =         0.00016832
  eigenvalues    EBANDS =       -34.59893769
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98303501 eV

  energy without entropy =      -10.98320333  energy(sigma->0) =      -10.98309112
  exchange ACFDT corr.  =        -0.00210573  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2401: real time      1.2462
    TRIAL :  cpu time    154.4545: real time    155.7634
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    156.4965: real time    157.8186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1396536E-04  (-0.1041140E-04)
 number of electron      12.0000000 magnetization       0.0000044
 augmentation part       -0.0031009 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -486.30387022
  -exchange      EXHF   =        26.29763117
  -V(xc)+E(xc)   XCENC  =       -66.95528825
  PAW double counting   =     81899.14501731   -81818.37266392
  entropy T*S    EENTRO =         0.00020024
  eigenvalues    EBANDS =       -34.60854636
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98304897 eV

  energy without entropy =      -10.98324921  energy(sigma->0) =      -10.98311572
  exchange ACFDT corr.  =        -0.00208597  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6485
    SETDIJ:  cpu time      1.2399: real time      1.2457
    TRIAL :  cpu time    154.6416: real time    155.9619
    CORREC:  cpu time      0.0020: real time      0.0020
    EDDIAG:  cpu time    154.6309: real time    155.9214
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    311.3137: real time    313.9377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8833580E-05  (-0.6836753E-05)
 number of electron      12.0000000 magnetization       0.0000044
 augmentation part       -0.0030845 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.90506981
  -Hartree energ DENC   =      -486.31498138
  -exchange      EXHF   =        26.29762888
  -V(xc)+E(xc)   XCENC  =       -66.95529023
  PAW double counting   =     81943.58423839   -81862.81197456
  entropy T*S    EENTRO =         0.00022819
  eigenvalues    EBANDS =       -34.59738845
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98305781 eV

  energy without entropy =      -10.98328599  energy(sigma->0) =      -10.98313387
  exchange ACFDT corr.  =        -0.00206938  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9083


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5013       2 -70.4324       3 -70.4305       4 -70.4989
 
 
 
 E-fermi :   2.7227     XC(G=0):  -4.8087     alpha+bet : -8.1680

 Fermi energy:         2.7226690333

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2688      1.00000
      2      -9.9483      1.00000
      3      -8.0612      1.00000
      4      -5.3760      1.00000
      5      -2.0031      1.00000
      6       1.7820      1.00000
      7       4.4451     -0.00000
      8       6.5108     -0.00000
      9       6.6250     -0.00000
     10      10.7484      0.00000
     11      10.8577      0.00000
     12      15.6279      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9681      1.00000
      2      -9.6465      1.00000
      3      -7.7571      1.00000
      4      -5.0655      1.00000
      5      -1.6974      1.00000
      6       2.0886      1.00004
      7       4.7034     -0.00000
      8       6.7612     -0.00000
      9       6.8706     -0.00000
     10      10.9092      0.00000
     11      11.0721      0.00000
     12      12.0364      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9681      1.00000
      2      -9.6465      1.00000
      3      -7.7571      1.00000
      4      -5.0655      1.00000
      5      -1.6974      1.00000
      6       2.0886      1.00004
      7       4.7034     -0.00000
      8       6.7612     -0.00000
      9       6.8706     -0.00000
     10      10.9092      0.00000
     11      11.0721      0.00000
     12      12.0364      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9681      1.00000
      2      -9.6465      1.00000
      3      -7.7571      1.00000
      4      -5.0655      1.00000
      5      -1.6974      1.00000
      6       2.0886      1.00004
      7       4.7034     -0.00000
      8       6.7612     -0.00000
      9       6.8706     -0.00000
     10      10.9092      0.00000
     11      11.0721      0.00000
     12      12.0364      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0654      1.00000
      2      -8.7404      1.00000
      3      -6.8444      1.00000
      4      -4.1372      1.00000
      5      -0.7861      1.00000
      6       2.9594     -0.03546
      7       5.4455     -0.00000
      8       7.2528     -0.00000
      9       7.5531     -0.00000
     10       8.1005     -0.00000
     11       8.8354      0.00000
     12      10.4151      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0654      1.00000
      2      -8.7404      1.00000
      3      -6.8444      1.00000
      4      -4.1372      1.00000
      5      -0.7861      1.00000
      6       2.9594     -0.03546
      7       5.4455     -0.00000
      8       7.2528     -0.00000
      9       7.5531     -0.00000
     10       8.1005     -0.00000
     11       8.8354      0.00000
     12      10.4151      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0654      1.00000
      2      -8.7404      1.00000
      3      -6.8444      1.00000
      4      -4.1372      1.00000
      5      -0.7861      1.00000
      6       2.9594     -0.03546
      7       5.4455     -0.00000
      8       7.2528     -0.00000
      9       7.5531     -0.00000
     10       8.1005     -0.00000
     11       8.8354      0.00000
     12      10.4151      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5586      1.00000
      2      -7.2274      1.00000
      3      -5.3221      1.00000
      4      -2.6047      1.00000
      5       0.6853      1.00000
      6       3.3262     -0.00008
      7       4.4828     -0.00000
      8       4.9836     -0.00000
      9       6.4477     -0.00000
     10       6.9129     -0.00000
     11       8.6515      0.00000
     12       8.9424      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5586      1.00000
      2      -7.2274      1.00000
      3      -5.3221      1.00000
      4      -2.6047      1.00000
      5       0.6853      1.00000
      6       3.3262     -0.00008
      7       4.4828     -0.00000
      8       4.9836     -0.00000
      9       6.4477     -0.00000
     10       6.9129     -0.00000
     11       8.6515      0.00000
     12       8.9692      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5586      1.00000
      2      -7.2274      1.00000
      3      -5.3221      1.00000
      4      -2.6047      1.00000
      5       0.6853      1.00000
      6       3.3262     -0.00008
      7       4.4828     -0.00000
      8       4.9836     -0.00000
      9       6.4477     -0.00000
     10       6.9129     -0.00000
     11       8.6515      0.00000
     12       8.9637      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.4420      1.00000
      2      -5.1032      1.00000
      3      -3.2008      1.00000
      4      -0.7577      1.00000
      5      -0.2089      1.00000
      6       1.1137      1.00000
      7       2.8543      0.05341
      8       3.0444     -0.02209
      9       5.4518     -0.00000
     10       6.3722     -0.00000
     11       8.2225      0.00000
     12       8.6741      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4420      1.00000
      2      -5.1032      1.00000
      3      -3.2008      1.00000
      4      -0.7577      1.00000
      5      -0.2089      1.00000
      6       1.1137      1.00000
      7       2.8543      0.05343
      8       3.0444     -0.02209
      9       5.4518     -0.00000
     10       6.3722     -0.00000
     11       8.2223      0.00000
     12       8.8393      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4420      1.00000
      2      -5.1032      1.00000
      3      -3.2008      1.00000
      4      -0.7578      1.00000
      5      -0.2089      1.00000
      6       1.1137      1.00000
      7       2.8543      0.05339
      8       3.0444     -0.02209
      9       5.4518     -0.00000
     10       6.3722     -0.00000
     11       8.2225      0.00000
     12       8.6721      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -3.7036      1.00000
      3      -2.4206      1.00000
      4      -2.3856      1.00000
      5      -0.8027      1.00000
      6       0.0271      1.00000
      7       2.2909      1.00476
      8       2.5261      1.02168
      9       5.2419     -0.00000
     10       5.6065     -0.00000
     11       8.3017      0.00000
     12       9.0073      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -3.7036      1.00000
      3      -2.4206      1.00000
      4      -2.3856      1.00000
      5      -0.8027      1.00000
      6       0.0271      1.00000
      7       2.2909      1.00476
      8       2.5261      1.02168
      9       5.2419     -0.00000
     10       5.6065     -0.00000
     11       8.3017      0.00000
     12       8.9389      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -3.7036      1.00000
      3      -2.4206      1.00000
      4      -2.3856      1.00000
      5      -0.8027      1.00000
      6       0.0271      1.00000
      7       2.2909      1.00476
      8       2.5261      1.02169
      9       5.2419     -0.00000
     10       5.6065     -0.00000
     11       8.3017      0.00000
     12       8.9370      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3664      1.00000
      2      -9.0426      1.00000
      3      -7.1487      1.00000
      4      -4.4460      1.00000
      5      -1.0888      1.00000
      6       2.6785      0.66243
      7       5.2092     -0.00000
      8       7.2431     -0.00000
      9       7.3374     -0.00000
     10      10.0081      0.00000
     11      10.0203      0.00000
     12      10.9332      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.3664      1.00000
      2      -9.0426      1.00000
      3      -7.1487      1.00000
      4      -4.4460      1.00000
      5      -1.0888      1.00000
      6       2.6785      0.66244
      7       5.2092     -0.00000
      8       7.2431     -0.00000
      9       7.3374     -0.00000
     10      10.0081      0.00000
     11      10.0202      0.00000
     12      10.9035      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3664      1.00000
      2      -9.0426      1.00000
      3      -7.1487      1.00000
      4      -4.4460      1.00000
      5      -1.0888      1.00000
      6       2.6785      0.66244
      7       5.2092     -0.00000
      8       7.2431     -0.00000
      9       7.3374     -0.00000
     10      10.0081      0.00000
     11      10.0202      0.00000
     12      10.9041      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1616      1.00000
      2      -7.8332      1.00000
      3      -5.9311      1.00000
      4      -3.2137      1.00000
      5       0.1123      1.00000
      6       3.7342     -0.00000
      7       5.6558     -0.00000
      8       6.4008     -0.00000
      9       6.9897     -0.00000
     10       8.0371     -0.00000
     11       8.3826      0.00000
     12       8.5707      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1616      1.00000
      2      -7.8332      1.00000
      3      -5.9311      1.00000
      4      -3.2137      1.00000
      5       0.1123      1.00000
      6       3.7342     -0.00000
      7       5.6558     -0.00000
      8       6.4008     -0.00000
      9       6.9897     -0.00000
     10       8.0371     -0.00000
     11       8.3826      0.00000
     12       8.5707      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1616      1.00000
      2      -7.8332      1.00000
      3      -5.9311      1.00000
      4      -3.2137      1.00000
      5       0.1123      1.00000
      6       3.7342     -0.00000
      7       5.6558     -0.00000
      8       6.4008     -0.00000
      9       6.9897     -0.00000
     10       8.0371     -0.00000
     11       8.3826      0.00000
     12       8.5707      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1616      1.00000
      2      -7.8332      1.00000
      3      -5.9311      1.00000
      4      -3.2137      1.00000
      5       0.1123      1.00000
      6       3.7342     -0.00000
      7       5.6558     -0.00000
      8       6.4008     -0.00000
      9       6.9897     -0.00000
     10       8.0371     -0.00000
     11       8.3826      0.00000
     12       8.5707      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1616      1.00000
      2      -7.8332      1.00000
      3      -5.9311      1.00000
      4      -3.2137      1.00000
      5       0.1123      1.00000
      6       3.7342     -0.00000
      7       5.6558     -0.00000
      8       6.4008     -0.00000
      9       6.9897     -0.00000
     10       8.0371     -0.00000
     11       8.3826      0.00000
     12       8.5707      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1616      1.00000
      2      -7.8332      1.00000
      3      -5.9311      1.00000
      4      -3.2137      1.00000
      5       0.1123      1.00000
      6       3.7342     -0.00000
      7       5.6558     -0.00000
      8       6.4008     -0.00000
      9       6.9897     -0.00000
     10       8.0371     -0.00000
     11       8.3826      0.00000
     12       8.5707      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3496      1.00000
      2      -6.0144      1.00000
      3      -4.1057      1.00000
      4      -1.4070      1.00000
      5       1.4124      1.00000
      6       2.1647      1.00031
      7       3.1922     -0.00214
      8       4.8923     -0.00000
      9       5.5096     -0.00000
     10       7.0948     -0.00000
     11       7.4301     -0.00000
     12       8.0041     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3496      1.00000
      2      -6.0144      1.00000
      3      -4.1057      1.00000
      4      -1.4070      1.00000
      5       1.4124      1.00000
      6       2.1647      1.00031
      7       3.1922     -0.00214
      8       4.8923     -0.00000
      9       5.5096     -0.00000
     10       7.0948     -0.00000
     11       7.4301     -0.00000
     12       8.0041     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3496      1.00000
      2      -6.0144      1.00000
      3      -4.1057      1.00000
      4      -1.4070      1.00000
      5       1.4124      1.00000
      6       2.1647      1.00031
      7       3.1922     -0.00214
      8       4.8923     -0.00000
      9       5.5096     -0.00000
     10       7.0948     -0.00000
     11       7.4301     -0.00000
     12       8.0041     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3496      1.00000
      2      -6.0144      1.00000
      3      -4.1057      1.00000
      4      -1.4070      1.00000
      5       1.4124      1.00000
      6       2.1647      1.00031
      7       3.1922     -0.00214
      8       4.8923     -0.00000
      9       5.5096     -0.00000
     10       7.0948     -0.00000
     11       7.4301     -0.00000
     12       8.0041     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3496      1.00000
      2      -6.0144      1.00000
      3      -4.1057      1.00000
      4      -1.4070      1.00000
      5       1.4124      1.00000
      6       2.1647      1.00031
      7       3.1922     -0.00214
      8       4.8923     -0.00000
      9       5.5096     -0.00000
     10       7.0948     -0.00000
     11       7.4301     -0.00000
     12       8.0041     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3496      1.00000
      2      -6.0144      1.00000
      3      -4.1057      1.00000
      4      -1.4070      1.00000
      5       1.4124      1.00000
      6       2.1647      1.00031
      7       3.1922     -0.00214
      8       4.8923     -0.00000
      9       5.5096     -0.00000
     10       7.0948     -0.00000
     11       7.4301     -0.00000
     12       8.0041     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5893      1.00000
      3      -1.9134      1.00000
      4      -1.7507      1.00000
      5      -0.5666      1.00000
      6       1.0384      1.00000
      7       1.6975      1.00000
      8       4.0481     -0.00000
      9       4.3117     -0.00000
     10       6.6402     -0.00000
     11       7.0104     -0.00000
     12       7.7822     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5893      1.00000
      3      -1.9134      1.00000
      4      -1.7507      1.00000
      5      -0.5666      1.00000
      6       1.0384      1.00000
      7       1.6975      1.00000
      8       4.0481     -0.00000
      9       4.3117     -0.00000
     10       6.6402     -0.00000
     11       7.0104     -0.00000
     12       7.7822     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5893      1.00000
      3      -1.9134      1.00000
      4      -1.7507      1.00000
      5      -0.5666      1.00000
      6       1.0384      1.00000
      7       1.6975      1.00000
      8       4.0481     -0.00000
      9       4.3117     -0.00000
     10       6.6402     -0.00000
     11       7.0104     -0.00000
     12       7.7822     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5893      1.00000
      3      -1.9134      1.00000
      4      -1.7507      1.00000
      5      -0.5666      1.00000
      6       1.0384      1.00000
      7       1.6975      1.00000
      8       4.0481     -0.00000
      9       4.3117     -0.00000
     10       6.6402     -0.00000
     11       7.0104     -0.00000
     12       7.7822     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5893      1.00000
      3      -1.9134      1.00000
      4      -1.7507      1.00000
      5      -0.5666      1.00000
      6       1.0384      1.00000
      7       1.6975      1.00000
      8       4.0481     -0.00000
      9       4.3117     -0.00000
     10       6.6402     -0.00000
     11       7.0104     -0.00000
     12       7.7822     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5893      1.00000
      3      -1.9134      1.00000
      4      -1.7507      1.00000
      5      -0.5666      1.00000
      6       1.0384      1.00000
      7       1.6975      1.00000
      8       4.0481     -0.00000
      9       4.3117     -0.00000
     10       6.6402     -0.00000
     11       7.0104     -0.00000
     12       7.7822     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6516      1.00000
      2      -6.3182      1.00000
      3      -4.4091      1.00000
      4      -1.6935      1.00000
      5       1.5409      1.00000
      6       4.0506     -0.00000
      7       4.3399     -0.00000
      8       5.3047     -0.00000
      9       5.5743     -0.00000
     10       5.9474     -0.00000
     11       7.0879     -0.00000
     12       7.3634     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.6516      1.00000
      2      -6.3182      1.00000
      3      -4.4091      1.00000
      4      -1.6935      1.00000
      5       1.5409      1.00000
      6       4.0506     -0.00000
      7       4.3399     -0.00000
      8       5.3047     -0.00000
      9       5.5743     -0.00000
     10       5.9474     -0.00000
     11       7.0879     -0.00000
     12       7.3634     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6516      1.00000
      2      -6.3182      1.00000
      3      -4.4091      1.00000
      4      -1.6935      1.00000
      5       1.5409      1.00000
      6       4.0506     -0.00000
      7       4.3399     -0.00000
      8       5.3047     -0.00000
      9       5.5743     -0.00000
     10       5.9474     -0.00000
     11       7.0879     -0.00000
     12       7.3634     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5291      1.00000
      2      -4.1942      1.00000
      3      -2.2977      1.00000
      4       0.1159      1.00000
      5       0.6825      1.00000
      6       1.9520      1.00000
      7       3.2286     -0.00097
      8       3.6903     -0.00000
      9       3.9942     -0.00000
     10       4.8727     -0.00000
     11       6.3094     -0.00000
     12       6.8614     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5291      1.00000
      2      -4.1942      1.00000
      3      -2.2977      1.00000
      4       0.1159      1.00000
      5       0.6825      1.00000
      6       1.9520      1.00000
      7       3.2286     -0.00097
      8       3.6903     -0.00000
      9       3.9942     -0.00000
     10       4.8727     -0.00000
     11       6.3094     -0.00000
     12       6.8614     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5291      1.00000
      2      -4.1942      1.00000
      3      -2.2977      1.00000
      4       0.1159      1.00000
      5       0.6825      1.00000
      6       1.9520      1.00000
      7       3.2286     -0.00097
      8       3.6903     -0.00000
      9       3.9942     -0.00000
     10       4.8727     -0.00000
     11       6.3094     -0.00000
     12       6.8614     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5291      1.00000
      2      -4.1942      1.00000
      3      -2.2977      1.00000
      4       0.1159      1.00000
      5       0.6825      1.00000
      6       1.9520      1.00000
      7       3.2286     -0.00097
      8       3.6903     -0.00000
      9       3.9942     -0.00000
     10       4.8727     -0.00000
     11       6.3094     -0.00000
     12       6.8614     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5291      1.00000
      2      -4.1942      1.00000
      3      -2.2977      1.00000
      4       0.1159      1.00000
      5       0.6825      1.00000
      6       1.9520      1.00000
      7       3.2286     -0.00097
      8       3.6903     -0.00000
      9       3.9942     -0.00000
     10       4.8727     -0.00000
     11       6.3094     -0.00000
     12       6.8614     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5291      1.00000
      2      -4.1942      1.00000
      3      -2.2977      1.00000
      4       0.1159      1.00000
      5       0.6825      1.00000
      6       1.9520      1.00000
      7       3.2286     -0.00097
      8       3.6903     -0.00000
      9       3.9942     -0.00000
     10       4.8727     -0.00000
     11       6.3094     -0.00000
     12       6.8614     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8151      1.00000
      2      -2.7841      1.00000
      3      -1.5126      1.00000
      4      -1.5037      1.00000
      5       0.0596      1.00000
      6       0.9075      1.00000
      7       2.7611      0.33406
      8       2.9358     -0.03115
      9       3.7912     -0.00000
     10       4.7989     -0.00000
     11       6.1409     -0.00000
     12       6.4529     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8151      1.00000
      2      -2.7841      1.00000
      3      -1.5126      1.00000
      4      -1.5037      1.00000
      5       0.0596      1.00000
      6       0.9075      1.00000
      7       2.7611      0.33403
      8       2.9358     -0.03115
      9       3.7912     -0.00000
     10       4.7989     -0.00000
     11       6.1409     -0.00000
     12       6.4529     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8151      1.00000
      2      -2.7841      1.00000
      3      -1.5126      1.00000
      4      -1.5037      1.00000
      5       0.0596      1.00000
      6       0.9076      1.00000
      7       2.7611      0.33404
      8       2.9358     -0.03116
      9       3.7912     -0.00000
     10       4.7989     -0.00000
     11       6.1409     -0.00000
     12       6.4529     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0972      1.00000
      2      -1.7874      1.00000
      3      -0.1251      1.00000
      4      -0.0959      1.00000
      5      -0.0442      1.00000
      6       1.0441      1.00000
      7       1.3206      1.00000
      8       2.4384      1.03126
      9       3.6082     -0.00000
     10       3.8008     -0.00000
     11       5.8823     -0.00000
     12       6.0808     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0972      1.00000
      2      -1.7874      1.00000
      3      -0.1251      1.00000
      4      -0.0959      1.00000
      5      -0.0442      1.00000
      6       1.0441      1.00000
      7       1.3206      1.00000
      8       2.4384      1.03126
      9       3.6082     -0.00000
     10       3.8008     -0.00000
     11       5.8823     -0.00000
     12       6.0828     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0972      1.00000
      2      -1.7874      1.00000
      3      -0.1251      1.00000
      4      -0.0959      1.00000
      5      -0.0442      1.00000
      6       1.0441      1.00000
      7       1.3206      1.00000
      8       2.4384      1.03126
      9       3.6082     -0.00000
     10       3.8008     -0.00000
     11       5.8825     -0.00000
     12       6.0805     -0.00000
 Fermi energy:         2.7226690333

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2688      1.00000
      2      -9.9483      1.00000
      3      -8.0612      1.00000
      4      -5.3760      1.00000
      5      -2.0031      1.00000
      6       1.7820      1.00000
      7       4.4451     -0.00000
      8       6.5108     -0.00000
      9       6.6250     -0.00000
     10      10.7484      0.00000
     11      10.8577      0.00000
     12      15.6512      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9681      1.00000
      2      -9.6465      1.00000
      3      -7.7571      1.00000
      4      -5.0654      1.00000
      5      -1.6974      1.00000
      6       2.0886      1.00004
      7       4.7034     -0.00000
      8       6.7612     -0.00000
      9       6.8706     -0.00000
     10      10.9092      0.00000
     11      11.0721      0.00000
     12      12.0364      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9681      1.00000
      2      -9.6465      1.00000
      3      -7.7571      1.00000
      4      -5.0654      1.00000
      5      -1.6974      1.00000
      6       2.0886      1.00004
      7       4.7034     -0.00000
      8       6.7612     -0.00000
      9       6.8706     -0.00000
     10      10.9092      0.00000
     11      11.0721      0.00000
     12      12.0364      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9681      1.00000
      2      -9.6465      1.00000
      3      -7.7571      1.00000
      4      -5.0654      1.00000
      5      -1.6974      1.00000
      6       2.0886      1.00004
      7       4.7034     -0.00000
      8       6.7612     -0.00000
      9       6.8706     -0.00000
     10      10.9092      0.00000
     11      11.0721      0.00000
     12      12.0364      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0654      1.00000
      2      -8.7404      1.00000
      3      -6.8444      1.00000
      4      -4.1372      1.00000
      5      -0.7861      1.00000
      6       2.9594     -0.03546
      7       5.4455     -0.00000
      8       7.2528     -0.00000
      9       7.5531     -0.00000
     10       8.1005     -0.00000
     11       8.8354      0.00000
     12      10.4151      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0654      1.00000
      2      -8.7404      1.00000
      3      -6.8444      1.00000
      4      -4.1372      1.00000
      5      -0.7861      1.00000
      6       2.9594     -0.03546
      7       5.4455     -0.00000
      8       7.2528     -0.00000
      9       7.5531     -0.00000
     10       8.1005     -0.00000
     11       8.8354      0.00000
     12      10.4151      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0654      1.00000
      2      -8.7404      1.00000
      3      -6.8444      1.00000
      4      -4.1372      1.00000
      5      -0.7861      1.00000
      6       2.9594     -0.03546
      7       5.4455     -0.00000
      8       7.2528     -0.00000
      9       7.5531     -0.00000
     10       8.1005     -0.00000
     11       8.8354      0.00000
     12      10.4151      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5586      1.00000
      2      -7.2274      1.00000
      3      -5.3221      1.00000
      4      -2.6047      1.00000
      5       0.6853      1.00000
      6       3.3262     -0.00008
      7       4.4828     -0.00000
      8       4.9836     -0.00000
      9       6.4477     -0.00000
     10       6.9129     -0.00000
     11       8.6523      0.00000
     12       8.9997      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5586      1.00000
      2      -7.2274      1.00000
      3      -5.3221      1.00000
      4      -2.6047      1.00000
      5       0.6853      1.00000
      6       3.3262     -0.00008
      7       4.4828     -0.00000
      8       4.9836     -0.00000
      9       6.4477     -0.00000
     10       6.9129     -0.00000
     11       8.6520      0.00000
     12       9.0117      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5586      1.00000
      2      -7.2274      1.00000
      3      -5.3221      1.00000
      4      -2.6047      1.00000
      5       0.6853      1.00000
      6       3.3262     -0.00008
      7       4.4828     -0.00000
      8       4.9836     -0.00000
      9       6.4477     -0.00000
     10       6.9129     -0.00000
     11       8.6517      0.00000
     12       9.0029      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.4420      1.00000
      2      -5.1032      1.00000
      3      -3.2008      1.00000
      4      -0.7577      1.00000
      5      -0.2089      1.00000
      6       1.1137      1.00000
      7       2.8543      0.05340
      8       3.0444     -0.02209
      9       5.4518     -0.00000
     10       6.3722     -0.00000
     11       8.2225      0.00000
     12       8.6720      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4420      1.00000
      2      -5.1032      1.00000
      3      -3.2008      1.00000
      4      -0.7577      1.00000
      5      -0.2089      1.00000
      6       1.1137      1.00000
      7       2.8543      0.05341
      8       3.0444     -0.02209
      9       5.4518     -0.00000
     10       6.3722     -0.00000
     11       8.2225      0.00000
     12       8.6721      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4420      1.00000
      2      -5.1032      1.00000
      3      -3.2008      1.00000
      4      -0.7577      1.00000
      5      -0.2089      1.00000
      6       1.1137      1.00000
      7       2.8543      0.05342
      8       3.0444     -0.02209
      9       5.4518     -0.00000
     10       6.3722     -0.00000
     11       8.2225      0.00000
     12       8.6720      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -3.7036      1.00000
      3      -2.4206      1.00000
      4      -2.3856      1.00000
      5      -0.8027      1.00000
      6       0.0271      1.00000
      7       2.2909      1.00476
      8       2.5261      1.02168
      9       5.2419     -0.00000
     10       5.6065     -0.00000
     11       8.3017      0.00000
     12       8.9364      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -3.7036      1.00000
      3      -2.4206      1.00000
      4      -2.3856      1.00000
      5      -0.8027      1.00000
      6       0.0271      1.00000
      7       2.2909      1.00476
      8       2.5261      1.02168
      9       5.2419     -0.00000
     10       5.6065     -0.00000
     11       8.3017      0.00000
     12       8.9385      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7262      1.00000
      2      -3.7036      1.00000
      3      -2.4206      1.00000
      4      -2.3856      1.00000
      5      -0.8027      1.00000
      6       0.0271      1.00000
      7       2.2909      1.00476
      8       2.5261      1.02168
      9       5.2419     -0.00000
     10       5.6065     -0.00000
     11       8.3017      0.00000
     12       8.9368      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3664      1.00000
      2      -9.0426      1.00000
      3      -7.1487      1.00000
      4      -4.4460      1.00000
      5      -1.0888      1.00000
      6       2.6785      0.66239
      7       5.2092     -0.00000
      8       7.2431     -0.00000
      9       7.3374     -0.00000
     10      10.0082      0.00000
     11      10.0202      0.00000
     12      10.8992      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.3664      1.00000
      2      -9.0426      1.00000
      3      -7.1487      1.00000
      4      -4.4460      1.00000
      5      -1.0888      1.00000
      6       2.6785      0.66238
      7       5.2092     -0.00000
      8       7.2431     -0.00000
      9       7.3374     -0.00000
     10      10.0082      0.00000
     11      10.0202      0.00000
     12      10.8953      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3664      1.00000
      2      -9.0426      1.00000
      3      -7.1487      1.00000
      4      -4.4460      1.00000
      5      -1.0888      1.00000
      6       2.6785      0.66239
      7       5.2092     -0.00000
      8       7.2431     -0.00000
      9       7.3374     -0.00000
     10      10.0082      0.00000
     11      10.0202      0.00000
     12      10.8943      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1616      1.00000
      2      -7.8332      1.00000
      3      -5.9311      1.00000
      4      -3.2137      1.00000
      5       0.1123      1.00000
      6       3.7343     -0.00000
      7       5.6558     -0.00000
      8       6.4009     -0.00000
      9       6.9897     -0.00000
     10       8.0371     -0.00000
     11       8.3826      0.00000
     12       8.5708      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1616      1.00000
      2      -7.8332      1.00000
      3      -5.9311      1.00000
      4      -3.2137      1.00000
      5       0.1123      1.00000
      6       3.7343     -0.00000
      7       5.6558     -0.00000
      8       6.4009     -0.00000
      9       6.9897     -0.00000
     10       8.0371     -0.00000
     11       8.3826      0.00000
     12       8.5708      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1616      1.00000
      2      -7.8332      1.00000
      3      -5.9311      1.00000
      4      -3.2137      1.00000
      5       0.1123      1.00000
      6       3.7343     -0.00000
      7       5.6558     -0.00000
      8       6.4009     -0.00000
      9       6.9897     -0.00000
     10       8.0371     -0.00000
     11       8.3826      0.00000
     12       8.5708      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1616      1.00000
      2      -7.8332      1.00000
      3      -5.9311      1.00000
      4      -3.2137      1.00000
      5       0.1123      1.00000
      6       3.7343     -0.00000
      7       5.6558     -0.00000
      8       6.4009     -0.00000
      9       6.9897     -0.00000
     10       8.0371     -0.00000
     11       8.3826      0.00000
     12       8.5708      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1616      1.00000
      2      -7.8332      1.00000
      3      -5.9311      1.00000
      4      -3.2137      1.00000
      5       0.1123      1.00000
      6       3.7343     -0.00000
      7       5.6558     -0.00000
      8       6.4009     -0.00000
      9       6.9897     -0.00000
     10       8.0371     -0.00000
     11       8.3826      0.00000
     12       8.5708      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1616      1.00000
      2      -7.8332      1.00000
      3      -5.9311      1.00000
      4      -3.2137      1.00000
      5       0.1123      1.00000
      6       3.7343     -0.00000
      7       5.6558     -0.00000
      8       6.4009     -0.00000
      9       6.9897     -0.00000
     10       8.0371     -0.00000
     11       8.3826      0.00000
     12       8.5708      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3496      1.00000
      2      -6.0144      1.00000
      3      -4.1057      1.00000
      4      -1.4070      1.00000
      5       1.4124      1.00000
      6       2.1647      1.00031
      7       3.1922     -0.00214
      8       4.8923     -0.00000
      9       5.5096     -0.00000
     10       7.0948     -0.00000
     11       7.4301     -0.00000
     12       8.0041     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3496      1.00000
      2      -6.0144      1.00000
      3      -4.1057      1.00000
      4      -1.4070      1.00000
      5       1.4124      1.00000
      6       2.1647      1.00031
      7       3.1922     -0.00214
      8       4.8923     -0.00000
      9       5.5096     -0.00000
     10       7.0948     -0.00000
     11       7.4301     -0.00000
     12       8.0041     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3496      1.00000
      2      -6.0144      1.00000
      3      -4.1057      1.00000
      4      -1.4070      1.00000
      5       1.4124      1.00000
      6       2.1647      1.00031
      7       3.1922     -0.00214
      8       4.8923     -0.00000
      9       5.5096     -0.00000
     10       7.0948     -0.00000
     11       7.4301     -0.00000
     12       8.0041     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3496      1.00000
      2      -6.0144      1.00000
      3      -4.1057      1.00000
      4      -1.4070      1.00000
      5       1.4124      1.00000
      6       2.1647      1.00031
      7       3.1922     -0.00214
      8       4.8923     -0.00000
      9       5.5096     -0.00000
     10       7.0948     -0.00000
     11       7.4301     -0.00000
     12       8.0041     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3496      1.00000
      2      -6.0144      1.00000
      3      -4.1057      1.00000
      4      -1.4070      1.00000
      5       1.4124      1.00000
      6       2.1647      1.00031
      7       3.1922     -0.00214
      8       4.8923     -0.00000
      9       5.5096     -0.00000
     10       7.0948     -0.00000
     11       7.4301     -0.00000
     12       8.0041     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3496      1.00000
      2      -6.0144      1.00000
      3      -4.1057      1.00000
      4      -1.4070      1.00000
      5       1.4124      1.00000
      6       2.1647      1.00031
      7       3.1922     -0.00214
      8       4.8923     -0.00000
      9       5.5096     -0.00000
     10       7.0948     -0.00000
     11       7.4301     -0.00000
     12       8.0041     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5893      1.00000
      3      -1.9134      1.00000
      4      -1.7507      1.00000
      5      -0.5666      1.00000
      6       1.0384      1.00000
      7       1.6975      1.00000
      8       4.0481     -0.00000
      9       4.3117     -0.00000
     10       6.6402     -0.00000
     11       7.0104     -0.00000
     12       7.7822     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5893      1.00000
      3      -1.9134      1.00000
      4      -1.7507      1.00000
      5      -0.5666      1.00000
      6       1.0384      1.00000
      7       1.6975      1.00000
      8       4.0481     -0.00000
      9       4.3117     -0.00000
     10       6.6402     -0.00000
     11       7.0104     -0.00000
     12       7.7822     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5893      1.00000
      3      -1.9134      1.00000
      4      -1.7507      1.00000
      5      -0.5666      1.00000
      6       1.0384      1.00000
      7       1.6975      1.00000
      8       4.0481     -0.00000
      9       4.3117     -0.00000
     10       6.6402     -0.00000
     11       7.0104     -0.00000
     12       7.7822     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5893      1.00000
      3      -1.9134      1.00000
      4      -1.7507      1.00000
      5      -0.5666      1.00000
      6       1.0384      1.00000
      7       1.6975      1.00000
      8       4.0481     -0.00000
      9       4.3117     -0.00000
     10       6.6402     -0.00000
     11       7.0104     -0.00000
     12       7.7822     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5893      1.00000
      3      -1.9134      1.00000
      4      -1.7507      1.00000
      5      -0.5666      1.00000
      6       1.0384      1.00000
      7       1.6975      1.00000
      8       4.0481     -0.00000
      9       4.3117     -0.00000
     10       6.6402     -0.00000
     11       7.0104     -0.00000
     12       7.7822     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9246      1.00000
      2      -3.5893      1.00000
      3      -1.9134      1.00000
      4      -1.7507      1.00000
      5      -0.5666      1.00000
      6       1.0384      1.00000
      7       1.6975      1.00000
      8       4.0481     -0.00000
      9       4.3117     -0.00000
     10       6.6402     -0.00000
     11       7.0104     -0.00000
     12       7.7822     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6516      1.00000
      2      -6.3182      1.00000
      3      -4.4091      1.00000
      4      -1.6935      1.00000
      5       1.5409      1.00000
      6       4.0506     -0.00000
      7       4.3399     -0.00000
      8       5.3047     -0.00000
      9       5.5743     -0.00000
     10       5.9474     -0.00000
     11       7.0879     -0.00000
     12       7.3634     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.6516      1.00000
      2      -6.3182      1.00000
      3      -4.4091      1.00000
      4      -1.6935      1.00000
      5       1.5409      1.00000
      6       4.0506     -0.00000
      7       4.3399     -0.00000
      8       5.3047     -0.00000
      9       5.5743     -0.00000
     10       5.9474     -0.00000
     11       7.0879     -0.00000
     12       7.3634     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6516      1.00000
      2      -6.3182      1.00000
      3      -4.4091      1.00000
      4      -1.6935      1.00000
      5       1.5409      1.00000
      6       4.0506     -0.00000
      7       4.3399     -0.00000
      8       5.3047     -0.00000
      9       5.5743     -0.00000
     10       5.9474     -0.00000
     11       7.0879     -0.00000
     12       7.3634     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5291      1.00000
      2      -4.1942      1.00000
      3      -2.2977      1.00000
      4       0.1159      1.00000
      5       0.6825      1.00000
      6       1.9520      1.00000
      7       3.2286     -0.00097
      8       3.6903     -0.00000
      9       3.9942     -0.00000
     10       4.8727     -0.00000
     11       6.3094     -0.00000
     12       6.8614     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5291      1.00000
      2      -4.1942      1.00000
      3      -2.2977      1.00000
      4       0.1159      1.00000
      5       0.6825      1.00000
      6       1.9520      1.00000
      7       3.2286     -0.00097
      8       3.6903     -0.00000
      9       3.9942     -0.00000
     10       4.8727     -0.00000
     11       6.3094     -0.00000
     12       6.8614     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5291      1.00000
      2      -4.1942      1.00000
      3      -2.2977      1.00000
      4       0.1159      1.00000
      5       0.6825      1.00000
      6       1.9520      1.00000
      7       3.2286     -0.00097
      8       3.6903     -0.00000
      9       3.9942     -0.00000
     10       4.8727     -0.00000
     11       6.3094     -0.00000
     12       6.8614     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5291      1.00000
      2      -4.1942      1.00000
      3      -2.2977      1.00000
      4       0.1159      1.00000
      5       0.6825      1.00000
      6       1.9520      1.00000
      7       3.2286     -0.00097
      8       3.6903     -0.00000
      9       3.9942     -0.00000
     10       4.8727     -0.00000
     11       6.3094     -0.00000
     12       6.8614     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5291      1.00000
      2      -4.1942      1.00000
      3      -2.2977      1.00000
      4       0.1159      1.00000
      5       0.6825      1.00000
      6       1.9520      1.00000
      7       3.2286     -0.00097
      8       3.6903     -0.00000
      9       3.9942     -0.00000
     10       4.8727     -0.00000
     11       6.3094     -0.00000
     12       6.8614     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5291      1.00000
      2      -4.1942      1.00000
      3      -2.2977      1.00000
      4       0.1159      1.00000
      5       0.6825      1.00000
      6       1.9520      1.00000
      7       3.2286     -0.00097
      8       3.6903     -0.00000
      9       3.9942     -0.00000
     10       4.8727     -0.00000
     11       6.3094     -0.00000
     12       6.8614     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8151      1.00000
      2      -2.7841      1.00000
      3      -1.5126      1.00000
      4      -1.5037      1.00000
      5       0.0596      1.00000
      6       0.9076      1.00000
      7       2.7611      0.33402
      8       2.9358     -0.03116
      9       3.7912     -0.00000
     10       4.7989     -0.00000
     11       6.1409     -0.00000
     12       6.4529     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8151      1.00000
      2      -2.7841      1.00000
      3      -1.5126      1.00000
      4      -1.5037      1.00000
      5       0.0596      1.00000
      6       0.9076      1.00000
      7       2.7611      0.33402
      8       2.9358     -0.03115
      9       3.7912     -0.00000
     10       4.7989     -0.00000
     11       6.1409     -0.00000
     12       6.4529     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8151      1.00000
      2      -2.7841      1.00000
      3      -1.5126      1.00000
      4      -1.5037      1.00000
      5       0.0596      1.00000
      6       0.9075      1.00000
      7       2.7611      0.33403
      8       2.9358     -0.03115
      9       3.7912     -0.00000
     10       4.7989     -0.00000
     11       6.1409     -0.00000
     12       6.4529     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0972      1.00000
      2      -1.7874      1.00000
      3      -0.1251      1.00000
      4      -0.0959      1.00000
      5      -0.0442      1.00000
      6       1.0441      1.00000
      7       1.3206      1.00000
      8       2.4384      1.03126
      9       3.6082     -0.00000
     10       3.8008     -0.00000
     11       5.8823     -0.00000
     12       6.0790     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0972      1.00000
      2      -1.7874      1.00000
      3      -0.1251      1.00000
      4      -0.0959      1.00000
      5      -0.0442      1.00000
      6       1.0441      1.00000
      7       1.3206      1.00000
      8       2.4384      1.03126
      9       3.6082     -0.00000
     10       3.8008     -0.00000
     11       5.8823     -0.00000
     12       6.0781     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0972      1.00000
      2      -1.7874      1.00000
      3      -0.1251      1.00000
      4      -0.0959      1.00000
      5      -0.0442      1.00000
      6       1.0441      1.00000
      7       1.3206      1.00000
      8       2.4384      1.03126
      9       3.6082     -0.00000
     10       3.8008     -0.00000
     11       5.8823     -0.00000
     12       6.0759     -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   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470   0.000  -0.000  15.781   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.772
 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   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470   0.000  -0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
116.497 -62.214   0.000  -0.153  -0.000  -0.000  -0.008   0.000
-62.214  33.226  -0.000   0.074   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.080  -0.000  -0.000  -0.322   0.000   0.000
 -0.153   0.074  -0.000   1.601   0.000  -0.000  -0.246  -0.000
 -0.000   0.000  -0.000   0.000   2.080   0.000  -0.000  -0.322
 -0.000   0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.008   0.005   0.000  -0.246  -0.000   0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.322  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    113.8112: real time    114.6664
    FORNL :  cpu time      0.3484: real time      0.3537
    FORCOR:  cpu time      1.8756: real time      1.8872
    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
 -----------------------------------------------------------------------------------------------
   -.343E-05 0.177E-05 0.152E+03   0.427E-13 0.299E-13 -.151E+03   0.448E-05 -.153E-05 -.929E+00
   -.211E-05 -.355E-05 0.511E+02   -.126E-12 -.784E-13 -.514E+02   0.230E-05 0.365E-05 0.333E+00
   -.232E-06 -.364E-05 -.511E+02   0.127E-12 0.817E-13 0.514E+02   0.343E-05 0.422E-05 -.346E+00
   -.475E-05 -.815E-05 -.152E+03   -.428E-13 -.284E-13 0.151E+03   0.365E-05 0.793E-05 0.917E+00
 -----------------------------------------------------------------------------------------------
   -.117E-04 -.146E-04 0.500E-02   0.721E-15 0.484E-14 -.284E-13   0.139E-04 0.143E-04 -.240E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.019820
      1.42873      0.82488      2.39736        -0.000001     -0.000000     -0.011645
      2.85746      1.64976      4.74530         0.000002      0.000000      0.010904
      0.00000      0.00000      7.14262        -0.000002     -0.000000      0.020561
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000000     -0.020300


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98305781 eV

  energy  without entropy=      -10.98328599  energy(sigma->0) =      -10.98313387
 
 d Force = 0.9389601E-03[ 0.856E-03, 0.102E-02]  d Energy = 0.1247258E-02-0.308E-03
 d Force = 0.5898388E+01[ 0.588E+01, 0.592E+01]  d Ewald  = 0.5898392E+01-0.365E-05


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


    POTLOK:  cpu time      1.8811: real time      1.8925


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.327E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  51.6989
 eigenvalue spectrum of G is 51.6989


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


    WAVPRE:  cpu time      1.0870: real time      1.1402
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0399: real time      0.0401
    POTLOK:  cpu time      1.8798: real time      1.8918
    EDDIAG:  cpu time    154.6169: real time    155.9142
    CHARGE:  cpu time      0.1561: real time      0.1576
 writing wavefunctions
     LOOP+:  cpu time   2780.9111: real time   2805.0468


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


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2334: real time      1.2395
    TRIAL :  cpu time    154.9288: real time    156.3006
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    156.9689: real time    158.3544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1853882E-01  (-0.8347428E-02)
 number of electron      12.0000000 magnetization       0.0000051
 augmentation part       -0.0031789 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -489.53545329
  -exchange      EXHF   =        26.31951814
  -V(xc)+E(xc)   XCENC  =       -66.94784687
  PAW double counting   =     81584.80937083   -81504.03853678
  entropy T*S    EENTRO =        -0.00022320
  eigenvalues    EBANDS =       -35.86704755
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96451015 eV

  energy without entropy =      -10.96428695  energy(sigma->0) =      -10.96443575
  exchange ACFDT corr.  =        -0.00237921  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2290: real time      1.2347
    TRIAL :  cpu time    155.1309: real time    156.5095
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1562: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.1621: real time    158.5541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6354775E-02  (-0.5887777E-02)
 number of electron      12.0000000 magnetization       0.0000059
 augmentation part       -0.0031213 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -490.53356173
  -exchange      EXHF   =        26.32714354
  -V(xc)+E(xc)   XCENC  =       -66.94525369
  PAW double counting   =     81576.16763839   -81495.39699640
  entropy T*S    EENTRO =        -0.00024012
  eigenvalues    EBANDS =       -34.88533197
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97086493 eV

  energy without entropy =      -10.97062481  energy(sigma->0) =      -10.97078489
  exchange ACFDT corr.  =        -0.00261158  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2252: real time      1.2311
    TRIAL :  cpu time    154.7361: real time    156.1131
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    156.7628: real time    158.1528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4585427E-02  (-0.3875364E-02)
 number of electron      12.0000000 magnetization       0.0000066
 augmentation part       -0.0030560 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -491.18311657
  -exchange      EXHF   =        26.33315582
  -V(xc)+E(xc)   XCENC  =       -66.94318199
  PAW double counting   =     81592.47414592   -81511.70357515
  entropy T*S    EENTRO =        -0.00030953
  eigenvalues    EBANDS =       -34.24835841
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97545036 eV

  energy without entropy =      -10.97514082  energy(sigma->0) =      -10.97534718
  exchange ACFDT corr.  =        -0.00243711  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2352: real time      1.2411
    TRIAL :  cpu time    154.8697: real time    156.2094
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    156.9064: real time    158.2593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3011654E-02  (-0.2179270E-02)
 number of electron      12.0000000 magnetization       0.0000072
 augmentation part       -0.0029919 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -491.13428035
  -exchange      EXHF   =        26.33455914
  -V(xc)+E(xc)   XCENC  =       -66.94268924
  PAW double counting   =     81635.13231199   -81554.36154937
  entropy T*S    EENTRO =        -0.00039189
  eigenvalues    EBANDS =       -34.30222477
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97846201 eV

  energy without entropy =      -10.97807012  energy(sigma->0) =      -10.97833138
  exchange ACFDT corr.  =        -0.00246421  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6488
    SETDIJ:  cpu time      1.2319: real time      1.2375
    TRIAL :  cpu time    155.0025: real time    156.3516
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1567: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time    157.0366: real time    158.3987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1657877E-02  (-0.1129455E-02)
 number of electron      12.0000000 magnetization       0.0000075
 augmentation part       -0.0029358 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -490.81383320
  -exchange      EXHF   =        26.33343163
  -V(xc)+E(xc)   XCENC  =       -66.94308336
  PAW double counting   =     81688.53532158   -81607.76441557
  entropy T*S    EENTRO =        -0.00045037
  eigenvalues    EBANDS =       -34.62286920
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98011989 eV

  energy without entropy =      -10.97966952  energy(sigma->0) =      -10.97996977
  exchange ACFDT corr.  =        -0.00248979  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6484
    SETDIJ:  cpu time      1.2252: real time      1.2309
    TRIAL :  cpu time    154.9947: real time    156.3816
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1566: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time    157.0215: real time    158.4218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8538465E-03  (-0.6413678E-03)
 number of electron      12.0000000 magnetization       0.0000078
 augmentation part       -0.0028901 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -490.66369387
  -exchange      EXHF   =        26.33245345
  -V(xc)+E(xc)   XCENC  =       -66.94344538
  PAW double counting   =     81737.00550085   -81656.23442425
  entropy T*S    EENTRO =        -0.00048497
  eigenvalues    EBANDS =       -34.77263429
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98097373 eV

  energy without entropy =      -10.98048877  energy(sigma->0) =      -10.98081208
  exchange ACFDT corr.  =        -0.00251274  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6487
    SETDIJ:  cpu time      1.2394: real time      1.2450
    TRIAL :  cpu time    154.8584: real time    156.2102
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1556: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    156.8987: real time    158.2636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5016040E-03  (-0.3576510E-03)
 number of electron      12.0000000 magnetization       0.0000080
 augmentation part       -0.0028544 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -490.72568945
  -exchange      EXHF   =        26.33236308
  -V(xc)+E(xc)   XCENC  =       -66.94351469
  PAW double counting   =     81779.18900947   -81698.41788210
  entropy T*S    EENTRO =        -0.00051337
  eigenvalues    EBANDS =       -34.71099680
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98147534 eV

  energy without entropy =      -10.98096197  energy(sigma->0) =      -10.98130422
  exchange ACFDT corr.  =        -0.00253336  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6486
    SETDIJ:  cpu time      1.2395: real time      1.2454
    TRIAL :  cpu time    155.0959: real time    156.4519
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.1372: real time    158.5063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2700320E-03  (-0.1983179E-03)
 number of electron      12.0000000 magnetization       0.0000082
 augmentation part       -0.0028263 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -490.81465239
  -exchange      EXHF   =        26.33259776
  -V(xc)+E(xc)   XCENC  =       -66.94347918
  PAW double counting   =     81820.31417787   -81739.54306513
  entropy T*S    EENTRO =        -0.00054683
  eigenvalues    EBANDS =       -34.62253106
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98174537 eV

  energy without entropy =      -10.98119854  energy(sigma->0) =      -10.98156309
  exchange ACFDT corr.  =        -0.00255211  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6482
    SETDIJ:  cpu time      1.2433: real time      1.2491
    TRIAL :  cpu time    155.1143: real time    156.4667
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1568: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time    157.1594: real time    158.5249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1651608E-03  (-0.1350320E-03)
 number of electron      12.0000000 magnetization       0.0000082
 augmentation part       -0.0028023 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -490.82053794
  -exchange      EXHF   =        26.33267296
  -V(xc)+E(xc)   XCENC  =       -66.94349381
  PAW double counting   =     81862.62701888   -81781.85599504
  entropy T*S    EENTRO =        -0.00058240
  eigenvalues    EBANDS =       -34.61674888
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98191053 eV

  energy without entropy =      -10.98132813  energy(sigma->0) =      -10.98171640
  exchange ACFDT corr.  =        -0.00256977  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6488
    SETDIJ:  cpu time      1.2447: real time      1.2504
    TRIAL :  cpu time    155.1446: real time    156.5259
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.1909: real time    158.5855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082074E-03  (-0.7129049E-04)
 number of electron      12.0000000 magnetization       0.0000081
 augmentation part       -0.0027803 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -490.77564972
  -exchange      EXHF   =        26.33262078
  -V(xc)+E(xc)   XCENC  =       -66.94354018
  PAW double counting   =     81905.04875425   -81824.27780694
  entropy T*S    EENTRO =        -0.00061262
  eigenvalues    EBANDS =       -34.66153466
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98201874 eV

  energy without entropy =      -10.98140612  energy(sigma->0) =      -10.98181453
  exchange ACFDT corr.  =        -0.00258634  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6484
    SETDIJ:  cpu time      1.2405: real time      1.2467
    TRIAL :  cpu time    155.1897: real time    156.5506
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.2318: real time    158.6060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5702412E-04  (-0.3869579E-04)
 number of electron      12.0000000 magnetization       0.0000079
 augmentation part       -0.0027599 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -490.75225175
  -exchange      EXHF   =        26.33268627
  -V(xc)+E(xc)   XCENC  =       -66.94353293
  PAW double counting   =     81945.21463381   -81864.44374817
  entropy T*S    EENTRO =        -0.00063517
  eigenvalues    EBANDS =       -34.68497050
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98207576 eV

  energy without entropy =      -10.98144059  energy(sigma->0) =      -10.98186404
  exchange ACFDT corr.  =        -0.00260109  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6486
    SETDIJ:  cpu time      1.2362: real time      1.2420
    TRIAL :  cpu time    155.2616: real time    156.6306
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.2994: real time    158.6819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3080899E-04  (-0.2066509E-04)
 number of electron      12.0000000 magnetization       0.0000077
 augmentation part       -0.0027416 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -490.76807978
  -exchange      EXHF   =        26.33290139
  -V(xc)+E(xc)   XCENC  =       -66.94346353
  PAW double counting   =     81981.88696532   -81901.11607657
  entropy T*S    EENTRO =        -0.00065297
  eigenvalues    EBANDS =       -34.66943835
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98210657 eV

  energy without entropy =      -10.98145360  energy(sigma->0) =      -10.98188892
  exchange ACFDT corr.  =        -0.00261368  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6488
    SETDIJ:  cpu time      1.2365: real time      1.2423
    TRIAL :  cpu time    155.0522: real time    156.4284
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.0903: real time    158.4797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1631139E-04  (-0.1081177E-04)
 number of electron      12.0000000 magnetization       0.0000074
 augmentation part       -0.0027270 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -490.79425390
  -exchange      EXHF   =        26.33310587
  -V(xc)+E(xc)   XCENC  =       -66.94339241
  PAW double counting   =     82014.54492719   -81933.77404912
  entropy T*S    EENTRO =        -0.00066937
  eigenvalues    EBANDS =       -34.64352768
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98212288 eV

  energy without entropy =      -10.98145351  energy(sigma->0) =      -10.98189976
  exchange ACFDT corr.  =        -0.00262440  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6488
    SETDIJ:  cpu time      1.2423: real time      1.2481
    TRIAL :  cpu time    155.0298: real time    156.4086
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.8125: real time    156.1361
    CHARGE:  cpu time      0.1552: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time    311.8855: real time    314.6014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8535280E-05  (-0.6173485E-05)
 number of electron      12.0000000 magnetization       0.0000071
 augmentation part       -0.0027163 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       259.38628697
  -Hartree energ DENC   =      -490.80371808
  -exchange      EXHF   =        26.33317444
  -V(xc)+E(xc)   XCENC  =       -66.94336454
  PAW double counting   =     82042.32652418   -81961.55563307
  entropy T*S    EENTRO =        -0.00068512
  eigenvalues    EBANDS =       -34.63417758
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98213142 eV

  energy without entropy =      -10.98144630  energy(sigma->0) =      -10.98190304
  exchange ACFDT corr.  =        -0.00263376  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0969


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4945       2 -70.4148       3 -70.4166       4 -70.4990
 
 
 
 E-fermi :   2.7320     XC(G=0):  -4.8031     alpha+bet : -8.1680

 Fermi energy:         2.7319983461

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2883      1.00000
      2      -9.9554      1.00000
      3      -8.0614      1.00000
      4      -5.3461      1.00000
      5      -1.9881      1.00000
      6       1.8345      1.00000
      7       4.4583     -0.00000
      8       6.5136     -0.00000
      9       6.6395     -0.00000
     10      10.7682      0.00000
     11      10.8557      0.00000
     12      15.6090      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9877      1.00000
      2      -9.6537      1.00000
      3      -7.7574      1.00000
      4      -5.0359      1.00000
      5      -1.6829      1.00000
      6       2.1397      1.00010
      7       4.7162     -0.00000
      8       6.7637     -0.00000
      9       6.8847     -0.00000
     10      10.9239      0.00000
     11      11.0703      0.00000
     12      12.0238      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9877      1.00000
      2      -9.6537      1.00000
      3      -7.7574      1.00000
      4      -5.0359      1.00000
      5      -1.6829      1.00000
      6       2.1397      1.00010
      7       4.7162     -0.00000
      8       6.7637     -0.00000
      9       6.8847     -0.00000
     10      10.9239      0.00000
     11      11.0703      0.00000
     12      12.0238      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9877      1.00000
      2      -9.6537      1.00000
      3      -7.7574      1.00000
      4      -5.0359      1.00000
      5      -1.6829      1.00000
      6       2.1397      1.00010
      7       4.7162     -0.00000
      8       6.7637     -0.00000
      9       6.8847     -0.00000
     10      10.9239      0.00000
     11      11.0703      0.00000
     12      12.0238      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0854      1.00000
      2      -8.7480      1.00000
      3      -6.8454      1.00000
      4      -4.1086      1.00000
      5      -0.7732      1.00000
      6       3.0051     -0.03349
      7       5.4567     -0.00000
      8       7.2452     -0.00000
      9       7.5598     -0.00000
     10       8.0995     -0.00000
     11       8.8273      0.00000
     12      10.4151      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0854      1.00000
      2      -8.7480      1.00000
      3      -6.8454      1.00000
      4      -4.1086      1.00000
      5      -0.7732      1.00000
      6       3.0051     -0.03349
      7       5.4567     -0.00000
      8       7.2452     -0.00000
      9       7.5598     -0.00000
     10       8.0995     -0.00000
     11       8.8273      0.00000
     12      10.4151      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0854      1.00000
      2      -8.7480      1.00000
      3      -6.8454      1.00000
      4      -4.1086      1.00000
      5      -0.7732      1.00000
      6       3.0051     -0.03349
      7       5.4567     -0.00000
      8       7.2452     -0.00000
      9       7.5598     -0.00000
     10       8.0995     -0.00000
     11       8.8273      0.00000
     12      10.4151      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5792      1.00000
      2      -7.2356      1.00000
      3      -5.3242      1.00000
      4      -2.5779      1.00000
      5       0.6952      1.00000
      6       3.3134     -0.00017
      7       4.4988     -0.00000
      8       4.9936     -0.00000
      9       6.4476     -0.00000
     10       6.9188     -0.00000
     11       8.6674      0.00000
     12       8.9460      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5792      1.00000
      2      -7.2356      1.00000
      3      -5.3242      1.00000
      4      -2.5779      1.00000
      5       0.6952      1.00000
      6       3.3134     -0.00017
      7       4.4988     -0.00000
      8       4.9936     -0.00000
      9       6.4476     -0.00000
     10       6.9188     -0.00000
     11       8.6674      0.00000
     12       8.9723      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5792      1.00000
      2      -7.2356      1.00000
      3      -5.3242      1.00000
      4      -2.5779      1.00000
      5       0.6952      1.00000
      6       3.3134     -0.00017
      7       4.4988     -0.00000
      8       4.9936     -0.00000
      9       6.4476     -0.00000
     10       6.9188     -0.00000
     11       8.6674      0.00000
     12       8.9665      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.4635      1.00000
      2      -5.1120      1.00000
      3      -3.2043      1.00000
      4      -0.7547      1.00000
      5      -0.2124      1.00000
      6       1.1086      1.00000
      7       2.8563      0.07245
      8       3.0489     -0.02437
      9       5.4750     -0.00000
     10       6.4096     -0.00000
     11       8.2353      0.00000
     12       8.6746      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4635      1.00000
      2      -5.1120      1.00000
      3      -3.2043      1.00000
      4      -0.7547      1.00000
      5      -0.2124      1.00000
      6       1.1086      1.00000
      7       2.8563      0.07243
      8       3.0489     -0.02437
      9       5.4750     -0.00000
     10       6.4096     -0.00000
     11       8.2353      0.00000
     12       8.6819      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4635      1.00000
      2      -5.1120      1.00000
      3      -3.2043      1.00000
      4      -0.7547      1.00000
      5      -0.2124      1.00000
      6       1.1086      1.00000
      7       2.8563      0.07246
      8       3.0489     -0.02437
      9       5.4750     -0.00000
     10       6.4096     -0.00000
     11       8.2353      0.00000
     12       8.6741      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7478      1.00000
      2      -3.7267      1.00000
      3      -2.4298      1.00000
      4      -2.3959      1.00000
      5      -0.8079      1.00000
      6       0.0263      1.00000
      7       2.3129      1.00568
      8       2.5534      1.01257
      9       5.2476     -0.00000
     10       5.6202     -0.00000
     11       8.3369      0.00000
     12       8.9699      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7478      1.00000
      2      -3.7267      1.00000
      3      -2.4298      1.00000
      4      -2.3959      1.00000
      5      -0.8079      1.00000
      6       0.0263      1.00000
      7       2.3129      1.00568
      8       2.5534      1.01257
      9       5.2476     -0.00000
     10       5.6202     -0.00000
     11       8.3369      0.00000
     12       8.9561      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7478      1.00000
      2      -3.7267      1.00000
      3      -2.4298      1.00000
      4      -2.3959      1.00000
      5      -0.8079      1.00000
      6       0.0263      1.00000
      7       2.3129      1.00568
      8       2.5534      1.01257
      9       5.2476     -0.00000
     10       5.6202     -0.00000
     11       8.3369      0.00000
     12       8.9553      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3863      1.00000
      2      -9.0501      1.00000
      3      -7.1495      1.00000
      4      -4.4171      1.00000
      5      -1.0753      1.00000
      6       2.7263      0.53997
      7       5.2210     -0.00000
      8       7.2446     -0.00000
      9       7.3498     -0.00000
     10       9.9899      0.00000
     11      10.0024      0.00000
     12      10.9284      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.3863      1.00000
      2      -9.0501      1.00000
      3      -7.1495      1.00000
      4      -4.4171      1.00000
      5      -1.0753      1.00000
      6       2.7263      0.53997
      7       5.2210     -0.00000
      8       7.2446     -0.00000
      9       7.3497     -0.00000
     10       9.9899      0.00000
     11      10.0024      0.00000
     12      10.9010      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3863      1.00000
      2      -9.0501      1.00000
      3      -7.1495      1.00000
      4      -4.4171      1.00000
      5      -1.0753      1.00000
      6       2.7263      0.53997
      7       5.2210     -0.00000
      8       7.2446     -0.00000
      9       7.3497     -0.00000
     10       9.9899      0.00000
     11      10.0024      0.00000
     12      10.9016      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1820      1.00000
      2      -7.8411      1.00000
      3      -5.9327      1.00000
      4      -3.1862      1.00000
      5       0.1236      1.00000
      6       3.7715     -0.00000
      7       5.6462     -0.00000
      8       6.4026     -0.00000
      9       6.9842     -0.00000
     10       8.0292     -0.00000
     11       8.3857      0.00000
     12       8.5654      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1820      1.00000
      2      -7.8411      1.00000
      3      -5.9327      1.00000
      4      -3.1862      1.00000
      5       0.1236      1.00000
      6       3.7715     -0.00000
      7       5.6462     -0.00000
      8       6.4026     -0.00000
      9       6.9842     -0.00000
     10       8.0292     -0.00000
     11       8.3857      0.00000
     12       8.5654      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1820      1.00000
      2      -7.8411      1.00000
      3      -5.9327      1.00000
      4      -3.1862      1.00000
      5       0.1236      1.00000
      6       3.7715     -0.00000
      7       5.6462     -0.00000
      8       6.4026     -0.00000
      9       6.9842     -0.00000
     10       8.0292     -0.00000
     11       8.3857      0.00000
     12       8.5654      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1820      1.00000
      2      -7.8411      1.00000
      3      -5.9327      1.00000
      4      -3.1862      1.00000
      5       0.1236      1.00000
      6       3.7715     -0.00000
      7       5.6462     -0.00000
      8       6.4026     -0.00000
      9       6.9842     -0.00000
     10       8.0292     -0.00000
     11       8.3857      0.00000
     12       8.5654      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1820      1.00000
      2      -7.8411      1.00000
      3      -5.9327      1.00000
      4      -3.1862      1.00000
      5       0.1236      1.00000
      6       3.7715     -0.00000
      7       5.6462     -0.00000
      8       6.4026     -0.00000
      9       6.9842     -0.00000
     10       8.0292     -0.00000
     11       8.3857      0.00000
     12       8.5654      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1820      1.00000
      2      -7.8411      1.00000
      3      -5.9327      1.00000
      4      -3.1862      1.00000
      5       0.1236      1.00000
      6       3.7715     -0.00000
      7       5.6462     -0.00000
      8       6.4026     -0.00000
      9       6.9842     -0.00000
     10       8.0292     -0.00000
     11       8.3857      0.00000
     12       8.5654      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3709      1.00000
      2      -6.0230      1.00000
      3      -4.1086      1.00000
      4      -1.3823      1.00000
      5       1.4014      1.00000
      6       2.1623      1.00020
      7       3.1859     -0.00318
      8       4.8886     -0.00000
      9       5.5420     -0.00000
     10       7.0967     -0.00000
     11       7.4391     -0.00000
     12       8.0054     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3709      1.00000
      2      -6.0230      1.00000
      3      -4.1086      1.00000
      4      -1.3823      1.00000
      5       1.4014      1.00000
      6       2.1623      1.00020
      7       3.1859     -0.00318
      8       4.8886     -0.00000
      9       5.5420     -0.00000
     10       7.0967     -0.00000
     11       7.4391     -0.00000
     12       8.0054     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3709      1.00000
      2      -6.0230      1.00000
      3      -4.1086      1.00000
      4      -1.3823      1.00000
      5       1.4014      1.00000
      6       2.1623      1.00020
      7       3.1859     -0.00318
      8       4.8886     -0.00000
      9       5.5420     -0.00000
     10       7.0967     -0.00000
     11       7.4391     -0.00000
     12       8.0054     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3709      1.00000
      2      -6.0230      1.00000
      3      -4.1086      1.00000
      4      -1.3823      1.00000
      5       1.4014      1.00000
      6       2.1623      1.00020
      7       3.1859     -0.00318
      8       4.8886     -0.00000
      9       5.5420     -0.00000
     10       7.0967     -0.00000
     11       7.4391     -0.00000
     12       8.0054     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3709      1.00000
      2      -6.0230      1.00000
      3      -4.1086      1.00000
      4      -1.3823      1.00000
      5       1.4014      1.00000
      6       2.1623      1.00020
      7       3.1859     -0.00318
      8       4.8886     -0.00000
      9       5.5420     -0.00000
     10       7.0967     -0.00000
     11       7.4391     -0.00000
     12       8.0054     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3709      1.00000
      2      -6.0230      1.00000
      3      -4.1086      1.00000
      4      -1.3823      1.00000
      5       1.4014      1.00000
      6       2.1623      1.00020
      7       3.1859     -0.00318
      8       4.8886     -0.00000
      9       5.5420     -0.00000
     10       7.0967     -0.00000
     11       7.4391     -0.00000
     12       8.0054     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9469      1.00000
      2      -3.5987      1.00000
      3      -1.9364      1.00000
      4      -1.7563      1.00000
      5      -0.5730      1.00000
      6       1.0511      1.00000
      7       1.7047      1.00000
      8       4.0675     -0.00000
      9       4.3235     -0.00000
     10       6.6252     -0.00000
     11       7.0220     -0.00000
     12       7.7950     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9469      1.00000
      2      -3.5987      1.00000
      3      -1.9364      1.00000
      4      -1.7563      1.00000
      5      -0.5730      1.00000
      6       1.0511      1.00000
      7       1.7047      1.00000
      8       4.0675     -0.00000
      9       4.3235     -0.00000
     10       6.6252     -0.00000
     11       7.0220     -0.00000
     12       7.7950     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9469      1.00000
      2      -3.5987      1.00000
      3      -1.9364      1.00000
      4      -1.7563      1.00000
      5      -0.5730      1.00000
      6       1.0511      1.00000
      7       1.7047      1.00000
      8       4.0675     -0.00000
      9       4.3235     -0.00000
     10       6.6252     -0.00000
     11       7.0220     -0.00000
     12       7.7950     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9469      1.00000
      2      -3.5987      1.00000
      3      -1.9364      1.00000
      4      -1.7563      1.00000
      5      -0.5730      1.00000
      6       1.0511      1.00000
      7       1.7047      1.00000
      8       4.0675     -0.00000
      9       4.3235     -0.00000
     10       6.6252     -0.00000
     11       7.0220     -0.00000
     12       7.7950     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9469      1.00000
      2      -3.5987      1.00000
      3      -1.9364      1.00000
      4      -1.7563      1.00000
      5      -0.5730      1.00000
      6       1.0511      1.00000
      7       1.7047      1.00000
      8       4.0675     -0.00000
      9       4.3235     -0.00000
     10       6.6252     -0.00000
     11       7.0220     -0.00000
     12       7.7950     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9469      1.00000
      2      -3.5987      1.00000
      3      -1.9364      1.00000
      4      -1.7563      1.00000
      5      -0.5730      1.00000
      6       1.0511      1.00000
      7       1.7047      1.00000
      8       4.0675     -0.00000
      9       4.3235     -0.00000
     10       6.6252     -0.00000
     11       7.0220     -0.00000
     12       7.7950     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6728      1.00000
      2      -6.3267      1.00000
      3      -4.4118      1.00000
      4      -1.6679      1.00000
      5       1.5490      1.00000
      6       4.0375     -0.00000
      7       4.3196     -0.00000
      8       5.3079     -0.00000
      9       5.5658     -0.00000
     10       5.9639     -0.00000
     11       7.0875     -0.00000
     12       7.3687     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.6728      1.00000
      2      -6.3267      1.00000
      3      -4.4118      1.00000
      4      -1.6679      1.00000
      5       1.5490      1.00000
      6       4.0375     -0.00000
      7       4.3196     -0.00000
      8       5.3079     -0.00000
      9       5.5658     -0.00000
     10       5.9639     -0.00000
     11       7.0875     -0.00000
     12       7.3687     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6728      1.00000
      2      -6.3267      1.00000
      3      -4.4118      1.00000
      4      -1.6679      1.00000
      5       1.5490      1.00000
      6       4.0375     -0.00000
      7       4.3196     -0.00000
      8       5.3079     -0.00000
      9       5.5658     -0.00000
     10       5.9639     -0.00000
     11       7.0875     -0.00000
     12       7.3687     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5516      1.00000
      2      -4.2035      1.00000
      3      -2.3020      1.00000
      4       0.1175      1.00000
      5       0.6766      1.00000
      6       1.9450      1.00000
      7       3.2136     -0.00181
      8       3.6816     -0.00000
      9       3.9981     -0.00000
     10       4.8683     -0.00000
     11       6.3216     -0.00000
     12       6.8705     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5516      1.00000
      2      -4.2035      1.00000
      3      -2.3020      1.00000
      4       0.1175      1.00000
      5       0.6766      1.00000
      6       1.9450      1.00000
      7       3.2136     -0.00181
      8       3.6816     -0.00000
      9       3.9981     -0.00000
     10       4.8683     -0.00000
     11       6.3216     -0.00000
     12       6.8705     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5516      1.00000
      2      -4.2035      1.00000
      3      -2.3020      1.00000
      4       0.1175      1.00000
      5       0.6766      1.00000
      6       1.9450      1.00000
      7       3.2136     -0.00181
      8       3.6816     -0.00000
      9       3.9981     -0.00000
     10       4.8683     -0.00000
     11       6.3216     -0.00000
     12       6.8705     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5516      1.00000
      2      -4.2035      1.00000
      3      -2.3020      1.00000
      4       0.1175      1.00000
      5       0.6766      1.00000
      6       1.9450      1.00000
      7       3.2136     -0.00181
      8       3.6816     -0.00000
      9       3.9981     -0.00000
     10       4.8683     -0.00000
     11       6.3216     -0.00000
     12       6.8705     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5516      1.00000
      2      -4.2035      1.00000
      3      -2.3020      1.00000
      4       0.1175      1.00000
      5       0.6766      1.00000
      6       1.9450      1.00000
      7       3.2136     -0.00181
      8       3.6816     -0.00000
      9       3.9981     -0.00000
     10       4.8683     -0.00000
     11       6.3216     -0.00000
     12       6.8705     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5516      1.00000
      2      -4.2035      1.00000
      3      -2.3020      1.00000
      4       0.1175      1.00000
      5       0.6766      1.00000
      6       1.9450      1.00000
      7       3.2136     -0.00181
      8       3.6816     -0.00000
      9       3.9981     -0.00000
     10       4.8683     -0.00000
     11       6.3216     -0.00000
     12       6.8705     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8384      1.00000
      2      -2.8089      1.00000
      3      -1.5224      1.00000
      4      -1.5145      1.00000
      5       0.0536      1.00000
      6       0.9063      1.00000
      7       2.7467      0.44915
      8       2.9508     -0.03192
      9       3.8063     -0.00000
     10       4.7974     -0.00000
     11       6.1458     -0.00000
     12       6.4524     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8384      1.00000
      2      -2.8089      1.00000
      3      -1.5224      1.00000
      4      -1.5145      1.00000
      5       0.0536      1.00000
      6       0.9063      1.00000
      7       2.7467      0.44915
      8       2.9508     -0.03193
      9       3.8063     -0.00000
     10       4.7974     -0.00000
     11       6.1458     -0.00000
     12       6.4524     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8384      1.00000
      2      -2.8089      1.00000
      3      -1.5224      1.00000
      4      -1.5145      1.00000
      5       0.0536      1.00000
      6       0.9063      1.00000
      7       2.7467      0.44914
      8       2.9508     -0.03192
      9       3.8063     -0.00000
     10       4.7974     -0.00000
     11       6.1458     -0.00000
     12       6.4524     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1217      1.00000
      2      -1.7977      1.00000
      3      -0.1504      1.00000
      4      -0.1229      1.00000
      5      -0.0532      1.00000
      6       1.0362      1.00000
      7       1.3136      1.00000
      8       2.4389      1.02881
      9       3.6262     -0.00000
     10       3.8008     -0.00000
     11       5.9047     -0.00000
     12       6.1088     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1217      1.00000
      2      -1.7977      1.00000
      3      -0.1504      1.00000
      4      -0.1229      1.00000
      5      -0.0532      1.00000
      6       1.0362      1.00000
      7       1.3136      1.00000
      8       2.4389      1.02881
      9       3.6262     -0.00000
     10       3.8008     -0.00000
     11       5.9046     -0.00000
     12       6.1084     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1217      1.00000
      2      -1.7977      1.00000
      3      -0.1504      1.00000
      4      -0.1229      1.00000
      5      -0.0532      1.00000
      6       1.0362      1.00000
      7       1.3136      1.00000
      8       2.4389      1.02881
      9       3.6262     -0.00000
     10       3.8008     -0.00000
     11       5.9047     -0.00000
     12       6.1085     -0.00000
 Fermi energy:         2.7319983461

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2883      1.00000
      2      -9.9554      1.00000
      3      -8.0613      1.00000
      4      -5.3461      1.00000
      5      -1.9881      1.00000
      6       1.8345      1.00000
      7       4.4583     -0.00000
      8       6.5136     -0.00000
      9       6.6395     -0.00000
     10      10.7682      0.00000
     11      10.8557      0.00000
     12      15.6328      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9877      1.00000
      2      -9.6537      1.00000
      3      -7.7574      1.00000
      4      -5.0359      1.00000
      5      -1.6829      1.00000
      6       2.1397      1.00010
      7       4.7162     -0.00000
      8       6.7637     -0.00000
      9       6.8847     -0.00000
     10      10.9239      0.00000
     11      11.0703      0.00000
     12      12.0238      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9877      1.00000
      2      -9.6537      1.00000
      3      -7.7574      1.00000
      4      -5.0359      1.00000
      5      -1.6829      1.00000
      6       2.1397      1.00010
      7       4.7162     -0.00000
      8       6.7637     -0.00000
      9       6.8847     -0.00000
     10      10.9239      0.00000
     11      11.0703      0.00000
     12      12.0238      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9877      1.00000
      2      -9.6537      1.00000
      3      -7.7574      1.00000
      4      -5.0359      1.00000
      5      -1.6829      1.00000
      6       2.1397      1.00010
      7       4.7162     -0.00000
      8       6.7637     -0.00000
      9       6.8847     -0.00000
     10      10.9239      0.00000
     11      11.0703      0.00000
     12      12.0238      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0854      1.00000
      2      -8.7480      1.00000
      3      -6.8454      1.00000
      4      -4.1086      1.00000
      5      -0.7732      1.00000
      6       3.0052     -0.03349
      7       5.4567     -0.00000
      8       7.2452     -0.00000
      9       7.5598     -0.00000
     10       8.0995     -0.00000
     11       8.8273      0.00000
     12      10.4151      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0854      1.00000
      2      -8.7480      1.00000
      3      -6.8454      1.00000
      4      -4.1086      1.00000
      5      -0.7732      1.00000
      6       3.0052     -0.03349
      7       5.4567     -0.00000
      8       7.2452     -0.00000
      9       7.5598     -0.00000
     10       8.0995     -0.00000
     11       8.8273      0.00000
     12      10.4151      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0854      1.00000
      2      -8.7480      1.00000
      3      -6.8454      1.00000
      4      -4.1086      1.00000
      5      -0.7732      1.00000
      6       3.0052     -0.03349
      7       5.4567     -0.00000
      8       7.2452     -0.00000
      9       7.5598     -0.00000
     10       8.0995     -0.00000
     11       8.8273      0.00000
     12      10.4151      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5792      1.00000
      2      -7.2356      1.00000
      3      -5.3242      1.00000
      4      -2.5779      1.00000
      5       0.6952      1.00000
      6       3.3134     -0.00017
      7       4.4988     -0.00000
      8       4.9936     -0.00000
      9       6.4476     -0.00000
     10       6.9188     -0.00000
     11       8.6675      0.00000
     12       9.0137      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5792      1.00000
      2      -7.2356      1.00000
      3      -5.3242      1.00000
      4      -2.5779      1.00000
      5       0.6952      1.00000
      6       3.3134     -0.00017
      7       4.4988     -0.00000
      8       4.9936     -0.00000
      9       6.4476     -0.00000
     10       6.9188     -0.00000
     11       8.6675      0.00000
     12       9.0239      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5792      1.00000
      2      -7.2356      1.00000
      3      -5.3242      1.00000
      4      -2.5779      1.00000
      5       0.6952      1.00000
      6       3.3134     -0.00017
      7       4.4988     -0.00000
      8       4.9936     -0.00000
      9       6.4476     -0.00000
     10       6.9188     -0.00000
     11       8.6674      0.00000
     12       9.0117      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.4635      1.00000
      2      -5.1120      1.00000
      3      -3.2043      1.00000
      4      -0.7547      1.00000
      5      -0.2124      1.00000
      6       1.1086      1.00000
      7       2.8563      0.07244
      8       3.0489     -0.02437
      9       5.4750     -0.00000
     10       6.4096     -0.00000
     11       8.2353      0.00000
     12       8.6741      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4635      1.00000
      2      -5.1120      1.00000
      3      -3.2043      1.00000
      4      -0.7547      1.00000
      5      -0.2124      1.00000
      6       1.1086      1.00000
      7       2.8564      0.07243
      8       3.0489     -0.02437
      9       5.4750     -0.00000
     10       6.4096     -0.00000
     11       8.2353      0.00000
     12       8.6741      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4635      1.00000
      2      -5.1120      1.00000
      3      -3.2043      1.00000
      4      -0.7547      1.00000
      5      -0.2124      1.00000
      6       1.1086      1.00000
      7       2.8564      0.07243
      8       3.0489     -0.02437
      9       5.4750     -0.00000
     10       6.4096     -0.00000
     11       8.2353      0.00000
     12       8.6741      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7478      1.00000
      2      -3.7267      1.00000
      3      -2.4298      1.00000
      4      -2.3959      1.00000
      5      -0.8079      1.00000
      6       0.0263      1.00000
      7       2.3129      1.00568
      8       2.5534      1.01257
      9       5.2476     -0.00000
     10       5.6202     -0.00000
     11       8.3369      0.00000
     12       8.9550      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7478      1.00000
      2      -3.7267      1.00000
      3      -2.4298      1.00000
      4      -2.3959      1.00000
      5      -0.8079      1.00000
      6       0.0263      1.00000
      7       2.3129      1.00568
      8       2.5534      1.01257
      9       5.2476     -0.00000
     10       5.6202     -0.00000
     11       8.3369      0.00000
     12       8.9560      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7478      1.00000
      2      -3.7267      1.00000
      3      -2.4298      1.00000
      4      -2.3959      1.00000
      5      -0.8079      1.00000
      6       0.0263      1.00000
      7       2.3129      1.00568
      8       2.5534      1.01257
      9       5.2476     -0.00000
     10       5.6202     -0.00000
     11       8.3369      0.00000
     12       8.9552      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3863      1.00000
      2      -9.0501      1.00000
      3      -7.1495      1.00000
      4      -4.4171      1.00000
      5      -1.0753      1.00000
      6       2.7263      0.53987
      7       5.2210     -0.00000
      8       7.2446     -0.00000
      9       7.3498     -0.00000
     10       9.9899      0.00000
     11      10.0024      0.00000
     12      10.8969      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.3863      1.00000
      2      -9.0501      1.00000
      3      -7.1495      1.00000
      4      -4.4171      1.00000
      5      -1.0753      1.00000
      6       2.7263      0.53987
      7       5.2210     -0.00000
      8       7.2446     -0.00000
      9       7.3498     -0.00000
     10       9.9899      0.00000
     11      10.0024      0.00000
     12      10.8930      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3863      1.00000
      2      -9.0501      1.00000
      3      -7.1495      1.00000
      4      -4.4171      1.00000
      5      -1.0753      1.00000
      6       2.7263      0.53987
      7       5.2210     -0.00000
      8       7.2446     -0.00000
      9       7.3498     -0.00000
     10       9.9899      0.00000
     11      10.0024      0.00000
     12      10.8925      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1820      1.00000
      2      -7.8411      1.00000
      3      -5.9327      1.00000
      4      -3.1862      1.00000
      5       0.1236      1.00000
      6       3.7716     -0.00000
      7       5.6462     -0.00000
      8       6.4026     -0.00000
      9       6.9842     -0.00000
     10       8.0292     -0.00000
     11       8.3857      0.00000
     12       8.5655      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1820      1.00000
      2      -7.8411      1.00000
      3      -5.9327      1.00000
      4      -3.1862      1.00000
      5       0.1236      1.00000
      6       3.7716     -0.00000
      7       5.6462     -0.00000
      8       6.4026     -0.00000
      9       6.9842     -0.00000
     10       8.0292     -0.00000
     11       8.3857      0.00000
     12       8.5655      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1820      1.00000
      2      -7.8411      1.00000
      3      -5.9327      1.00000
      4      -3.1862      1.00000
      5       0.1236      1.00000
      6       3.7716     -0.00000
      7       5.6462     -0.00000
      8       6.4026     -0.00000
      9       6.9842     -0.00000
     10       8.0292     -0.00000
     11       8.3857      0.00000
     12       8.5655      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1820      1.00000
      2      -7.8411      1.00000
      3      -5.9327      1.00000
      4      -3.1862      1.00000
      5       0.1236      1.00000
      6       3.7716     -0.00000
      7       5.6462     -0.00000
      8       6.4026     -0.00000
      9       6.9842     -0.00000
     10       8.0292     -0.00000
     11       8.3857      0.00000
     12       8.5655      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1820      1.00000
      2      -7.8411      1.00000
      3      -5.9327      1.00000
      4      -3.1862      1.00000
      5       0.1236      1.00000
      6       3.7716     -0.00000
      7       5.6462     -0.00000
      8       6.4026     -0.00000
      9       6.9842     -0.00000
     10       8.0292     -0.00000
     11       8.3857      0.00000
     12       8.5655      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1820      1.00000
      2      -7.8411      1.00000
      3      -5.9327      1.00000
      4      -3.1862      1.00000
      5       0.1236      1.00000
      6       3.7716     -0.00000
      7       5.6462     -0.00000
      8       6.4026     -0.00000
      9       6.9842     -0.00000
     10       8.0292     -0.00000
     11       8.3857      0.00000
     12       8.5655      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3709      1.00000
      2      -6.0230      1.00000
      3      -4.1086      1.00000
      4      -1.3823      1.00000
      5       1.4014      1.00000
      6       2.1623      1.00020
      7       3.1859     -0.00317
      8       4.8886     -0.00000
      9       5.5420     -0.00000
     10       7.0967     -0.00000
     11       7.4391     -0.00000
     12       8.0054     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3709      1.00000
      2      -6.0230      1.00000
      3      -4.1086      1.00000
      4      -1.3823      1.00000
      5       1.4014      1.00000
      6       2.1623      1.00020
      7       3.1859     -0.00317
      8       4.8886     -0.00000
      9       5.5420     -0.00000
     10       7.0967     -0.00000
     11       7.4391     -0.00000
     12       8.0054     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3709      1.00000
      2      -6.0230      1.00000
      3      -4.1086      1.00000
      4      -1.3823      1.00000
      5       1.4014      1.00000
      6       2.1623      1.00020
      7       3.1859     -0.00317
      8       4.8886     -0.00000
      9       5.5420     -0.00000
     10       7.0967     -0.00000
     11       7.4391     -0.00000
     12       8.0054     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3709      1.00000
      2      -6.0230      1.00000
      3      -4.1086      1.00000
      4      -1.3823      1.00000
      5       1.4014      1.00000
      6       2.1623      1.00020
      7       3.1859     -0.00317
      8       4.8886     -0.00000
      9       5.5420     -0.00000
     10       7.0967     -0.00000
     11       7.4391     -0.00000
     12       8.0054     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3709      1.00000
      2      -6.0230      1.00000
      3      -4.1086      1.00000
      4      -1.3823      1.00000
      5       1.4014      1.00000
      6       2.1623      1.00020
      7       3.1859     -0.00317
      8       4.8886     -0.00000
      9       5.5420     -0.00000
     10       7.0967     -0.00000
     11       7.4391     -0.00000
     12       8.0054     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3709      1.00000
      2      -6.0230      1.00000
      3      -4.1086      1.00000
      4      -1.3823      1.00000
      5       1.4014      1.00000
      6       2.1623      1.00020
      7       3.1859     -0.00317
      8       4.8886     -0.00000
      9       5.5420     -0.00000
     10       7.0967     -0.00000
     11       7.4391     -0.00000
     12       8.0054     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9469      1.00000
      2      -3.5987      1.00000
      3      -1.9364      1.00000
      4      -1.7563      1.00000
      5      -0.5730      1.00000
      6       1.0511      1.00000
      7       1.7048      1.00000
      8       4.0675     -0.00000
      9       4.3235     -0.00000
     10       6.6253     -0.00000
     11       7.0220     -0.00000
     12       7.7950     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9469      1.00000
      2      -3.5987      1.00000
      3      -1.9364      1.00000
      4      -1.7563      1.00000
      5      -0.5730      1.00000
      6       1.0511      1.00000
      7       1.7048      1.00000
      8       4.0675     -0.00000
      9       4.3235     -0.00000
     10       6.6253     -0.00000
     11       7.0220     -0.00000
     12       7.7950     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9469      1.00000
      2      -3.5987      1.00000
      3      -1.9364      1.00000
      4      -1.7563      1.00000
      5      -0.5730      1.00000
      6       1.0511      1.00000
      7       1.7048      1.00000
      8       4.0675     -0.00000
      9       4.3235     -0.00000
     10       6.6253     -0.00000
     11       7.0220     -0.00000
     12       7.7950     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.9469      1.00000
      2      -3.5987      1.00000
      3      -1.9364      1.00000
      4      -1.7563      1.00000
      5      -0.5730      1.00000
      6       1.0511      1.00000
      7       1.7048      1.00000
      8       4.0675     -0.00000
      9       4.3235     -0.00000
     10       6.6253     -0.00000
     11       7.0220     -0.00000
     12       7.7950     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9469      1.00000
      2      -3.5987      1.00000
      3      -1.9364      1.00000
      4      -1.7563      1.00000
      5      -0.5730      1.00000
      6       1.0511      1.00000
      7       1.7048      1.00000
      8       4.0675     -0.00000
      9       4.3235     -0.00000
     10       6.6253     -0.00000
     11       7.0220     -0.00000
     12       7.7950     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.9469      1.00000
      2      -3.5987      1.00000
      3      -1.9364      1.00000
      4      -1.7563      1.00000
      5      -0.5730      1.00000
      6       1.0511      1.00000
      7       1.7048      1.00000
      8       4.0675     -0.00000
      9       4.3235     -0.00000
     10       6.6253     -0.00000
     11       7.0220     -0.00000
     12       7.7950     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6728      1.00000
      2      -6.3267      1.00000
      3      -4.4118      1.00000
      4      -1.6679      1.00000
      5       1.5490      1.00000
      6       4.0375     -0.00000
      7       4.3196     -0.00000
      8       5.3079     -0.00000
      9       5.5658     -0.00000
     10       5.9639     -0.00000
     11       7.0875     -0.00000
     12       7.3687     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.6728      1.00000
      2      -6.3267      1.00000
      3      -4.4118      1.00000
      4      -1.6679      1.00000
      5       1.5490      1.00000
      6       4.0375     -0.00000
      7       4.3196     -0.00000
      8       5.3079     -0.00000
      9       5.5658     -0.00000
     10       5.9639     -0.00000
     11       7.0875     -0.00000
     12       7.3687     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6728      1.00000
      2      -6.3267      1.00000
      3      -4.4118      1.00000
      4      -1.6679      1.00000
      5       1.5490      1.00000
      6       4.0375     -0.00000
      7       4.3196     -0.00000
      8       5.3079     -0.00000
      9       5.5658     -0.00000
     10       5.9639     -0.00000
     11       7.0875     -0.00000
     12       7.3687     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5516      1.00000
      2      -4.2035      1.00000
      3      -2.3020      1.00000
      4       0.1175      1.00000
      5       0.6766      1.00000
      6       1.9450      1.00000
      7       3.2137     -0.00181
      8       3.6816     -0.00000
      9       3.9981     -0.00000
     10       4.8683     -0.00000
     11       6.3216     -0.00000
     12       6.8705     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5516      1.00000
      2      -4.2035      1.00000
      3      -2.3020      1.00000
      4       0.1175      1.00000
      5       0.6766      1.00000
      6       1.9450      1.00000
      7       3.2137     -0.00181
      8       3.6816     -0.00000
      9       3.9981     -0.00000
     10       4.8683     -0.00000
     11       6.3216     -0.00000
     12       6.8705     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5516      1.00000
      2      -4.2035      1.00000
      3      -2.3020      1.00000
      4       0.1175      1.00000
      5       0.6766      1.00000
      6       1.9450      1.00000
      7       3.2137     -0.00181
      8       3.6816     -0.00000
      9       3.9981     -0.00000
     10       4.8683     -0.00000
     11       6.3216     -0.00000
     12       6.8705     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5516      1.00000
      2      -4.2035      1.00000
      3      -2.3020      1.00000
      4       0.1175      1.00000
      5       0.6766      1.00000
      6       1.9450      1.00000
      7       3.2137     -0.00181
      8       3.6816     -0.00000
      9       3.9981     -0.00000
     10       4.8683     -0.00000
     11       6.3216     -0.00000
     12       6.8705     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5516      1.00000
      2      -4.2035      1.00000
      3      -2.3020      1.00000
      4       0.1175      1.00000
      5       0.6766      1.00000
      6       1.9450      1.00000
      7       3.2137     -0.00181
      8       3.6816     -0.00000
      9       3.9981     -0.00000
     10       4.8683     -0.00000
     11       6.3216     -0.00000
     12       6.8705     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.5516      1.00000
      2      -4.2035      1.00000
      3      -2.3020      1.00000
      4       0.1175      1.00000
      5       0.6766      1.00000
      6       1.9450      1.00000
      7       3.2137     -0.00181
      8       3.6816     -0.00000
      9       3.9981     -0.00000
     10       4.8683     -0.00000
     11       6.3216     -0.00000
     12       6.8705     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.8384      1.00000
      2      -2.8089      1.00000
      3      -1.5224      1.00000
      4      -1.5145      1.00000
      5       0.0536      1.00000
      6       0.9063      1.00000
      7       2.7467      0.44913
      8       2.9508     -0.03192
      9       3.8063     -0.00000
     10       4.7974     -0.00000
     11       6.1458     -0.00000
     12       6.4524     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8384      1.00000
      2      -2.8089      1.00000
      3      -1.5224      1.00000
      4      -1.5145      1.00000
      5       0.0536      1.00000
      6       0.9063      1.00000
      7       2.7467      0.44914
      8       2.9508     -0.03192
      9       3.8063     -0.00000
     10       4.7974     -0.00000
     11       6.1458     -0.00000
     12       6.4524     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.8384      1.00000
      2      -2.8089      1.00000
      3      -1.5224      1.00000
      4      -1.5145      1.00000
      5       0.0536      1.00000
      6       0.9063      1.00000
      7       2.7467      0.44913
      8       2.9508     -0.03193
      9       3.8063     -0.00000
     10       4.7974     -0.00000
     11       6.1458     -0.00000
     12       6.4524     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1217      1.00000
      2      -1.7977      1.00000
      3      -0.1504      1.00000
      4      -0.1229      1.00000
      5      -0.0532      1.00000
      6       1.0362      1.00000
      7       1.3136      1.00000
      8       2.4389      1.02880
      9       3.6262     -0.00000
     10       3.8008     -0.00000
     11       5.9046     -0.00000
     12       6.1074     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.1217      1.00000
      2      -1.7977      1.00000
      3      -0.1504      1.00000
      4      -0.1229      1.00000
      5      -0.0532      1.00000
      6       1.0362      1.00000
      7       1.3136      1.00000
      8       2.4389      1.02881
      9       3.6262     -0.00000
     10       3.8008     -0.00000
     11       5.9046     -0.00000
     12       6.1067     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1217      1.00000
      2      -1.7977      1.00000
      3      -0.1504      1.00000
      4      -0.1229      1.00000
      5      -0.0532      1.00000
      6       1.0362      1.00000
      7       1.3136      1.00000
      8       2.4389      1.02881
      9       3.6262     -0.00000
     10       3.8008     -0.00000
     11       5.9046     -0.00000
     12       6.1048     -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   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470   0.000  -0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.772
 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   5.467  -0.000   0.000
 -0.002  -0.003   0.000   1.880   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470   0.000  -0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
116.526 -62.232  -0.000  -0.154   0.000   0.000  -0.008  -0.000
-62.232  33.236   0.000   0.074  -0.000  -0.000   0.006   0.000
 -0.000   0.000   2.084   0.000   0.000  -0.323  -0.000  -0.000
 -0.154   0.074   0.000   1.606  -0.000  -0.000  -0.247   0.000
  0.000  -0.000   0.000  -0.000   2.084  -0.000   0.000  -0.323
  0.000  -0.000  -0.323  -0.000  -0.000   0.050   0.000   0.000
 -0.008   0.006  -0.000  -0.247   0.000   0.000   0.038  -0.000
 -0.000   0.000  -0.000   0.000  -0.323   0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   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    114.2257: real time    115.0944
    FORNL :  cpu time      0.3499: real time      0.3549
    FORCOR:  cpu time      1.8724: real time      1.8842
    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
 -----------------------------------------------------------------------------------------------
   0.233E-05 -.188E-06 0.153E+03   0.412E-13 0.297E-13 -.152E+03   -.344E-05 -.109E-06 -.940E+00
   0.407E-05 0.834E-06 0.514E+02   -.134E-12 -.753E-13 -.517E+02   -.337E-05 -.744E-06 0.324E+00
   0.185E-05 -.186E-05 -.515E+02   0.132E-12 0.759E-13 0.518E+02   -.290E-05 0.620E-06 -.299E+00
   0.198E-05 0.299E-05 -.153E+03   -.385E-13 -.255E-13 0.152E+03   -.151E-05 -.294E-05 0.932E+00
 -----------------------------------------------------------------------------------------------
   0.982E-05 0.134E-05 -.904E-02   0.721E-15 0.484E-14 0.284E-13   -.112E-04 -.317E-05 0.163E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.038985
      1.42873      0.82488      2.38860         0.000000      0.000000     -0.008769
      2.85746      1.64976      4.72451        -0.000000     -0.000001      0.017604
      0.00000      0.00000      7.11714         0.000001      0.000001      0.030150
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002      0.008182


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98213142 eV

  energy  without entropy=      -10.98144630  energy(sigma->0) =      -10.98190304
 
 d Force =-0.8530419E-03[-0.106E-02,-0.649E-03]  d Energy =-0.9263889E-03 0.733E-04
 d Force =-0.4481216E+01[-0.449E+01,-0.447E+01]  d Ewald  =-0.4481217E+01 0.111E-05


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


    POTLOK:  cpu time      1.8825: real time      1.8943


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.625E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  58.3995
 eigenvalue spectrum of G is 58.3995


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


    WAVPRE:  cpu time      0.0055: real time      0.0549
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0406: real time      0.0408
    POTLOK:  cpu time      1.8820: real time      1.8941
    EDDIAG:  cpu time    154.9048: real time    156.2165
    CHARGE:  cpu time      0.1553: real time      0.1568
 writing wavefunctions
     LOOP+:  cpu time   2629.5804: real time   2652.7809


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


    POTLOK:  cpu time      0.6512: real time      0.6570
    SETDIJ:  cpu time      1.2407: real time      1.2465
    TRIAL :  cpu time    154.4798: real time    155.8058
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1559: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    156.5343: real time    157.8740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1282600E+00  (-0.7656599E-01)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0054570 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -482.40343337
  -exchange      EXHF   =        26.27593972
  -V(xc)+E(xc)   XCENC  =       -66.96109665
  PAW double counting   =     79142.73813487   -79061.96129442
  entropy T*S    EENTRO =         0.00141132
  eigenvalues    EBANDS =       -31.01673339
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85386285 eV

  energy without entropy =      -10.85527416  energy(sigma->0) =      -10.85433329
  exchange ACFDT corr.  =        -0.00159972  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6490
    SETDIJ:  cpu time      1.2401: real time      1.2458
    TRIAL :  cpu time    154.3324: real time    155.6461
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1561: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    156.3742: real time    157.7016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5176548E-01  (-0.4494300E-01)
 number of electron      12.0000000 magnetization      -0.0000037
 augmentation part       -0.0052577 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -479.57719940
  -exchange      EXHF   =        26.25502532
  -V(xc)+E(xc)   XCENC  =       -66.96868880
  PAW double counting   =     79010.95644692   -78930.17920132
  entropy T*S    EENTRO =         0.00178299
  eigenvalues    EBANDS =       -33.86702401
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90562833 eV

  energy without entropy =      -10.90741132  energy(sigma->0) =      -10.90622266
  exchange ACFDT corr.  =        -0.00296258  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2382: real time      1.2442
    TRIAL :  cpu time    154.4682: real time    155.7928
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1554: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    156.5079: real time    157.8459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3366365E-01  (-0.3115117E-01)
 number of electron      12.0000000 magnetization      -0.0000059
 augmentation part       -0.0050875 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -477.74861939
  -exchange      EXHF   =        26.23854852
  -V(xc)+E(xc)   XCENC  =       -66.97472796
  PAW double counting   =     78913.57987910   -78832.80248509
  entropy T*S    EENTRO =         0.00193295
  eigenvalues    EBANDS =       -35.70727178
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93929198 eV

  energy without entropy =      -10.94122493  energy(sigma->0) =      -10.93993629
  exchange ACFDT corr.  =        -0.00119650  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2417: real time      1.2477
    TRIAL :  cpu time    154.4607: real time    155.7751
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1559: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    156.5038: real time    157.8311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2180067E-01  (-0.1505657E-01)
 number of electron      12.0000000 magnetization      -0.0000068
 augmentation part       -0.0049561 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -477.97846677
  -exchange      EXHF   =        26.23542108
  -V(xc)+E(xc)   XCENC  =       -66.97609940
  PAW double counting   =     78924.82121882   -78844.04442721
  entropy T*S    EENTRO =         0.00198387
  eigenvalues    EBANDS =       -35.49427377
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96109265 eV

  energy without entropy =      -10.96307652  energy(sigma->0) =      -10.96175394
  exchange ACFDT corr.  =        -0.00111787  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2405: real time      1.2464
    TRIAL :  cpu time    154.4338: real time    155.7480
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    156.4758: real time    157.8032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094071E-01  (-0.7694582E-02)
 number of electron      12.0000000 magnetization      -0.0000072
 augmentation part       -0.0048283 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -478.95528420
  -exchange      EXHF   =        26.23966231
  -V(xc)+E(xc)   XCENC  =       -66.97487066
  PAW double counting   =     79057.57836090   -78976.80244731
  entropy T*S    EENTRO =         0.00208029
  eigenvalues    EBANDS =       -34.53303991
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97203336 eV

  energy without entropy =      -10.97411365  energy(sigma->0) =      -10.97272679
  exchange ACFDT corr.  =        -0.00111329  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6487
    SETDIJ:  cpu time      1.2404: real time      1.2461
    TRIAL :  cpu time    154.4532: real time    155.7718
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1557: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    156.4951: real time    157.8266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5160227E-02  (-0.3721464E-02)
 number of electron      12.0000000 magnetization      -0.0000071
 augmentation part       -0.0046852 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -479.41447797
  -exchange      EXHF   =        26.24321519
  -V(xc)+E(xc)   XCENC  =       -66.97376060
  PAW double counting   =     79304.10316314   -79223.32795090
  entropy T*S    EENTRO =         0.00224309
  eigenvalues    EBANDS =       -34.08306438
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97719359 eV

  energy without entropy =      -10.97943668  energy(sigma->0) =      -10.97794129
  exchange ACFDT corr.  =        -0.00107326  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6488
    SETDIJ:  cpu time      1.2350: real time      1.2407
    TRIAL :  cpu time    154.6042: real time    155.9224
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    156.6411: real time    157.9724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2830602E-02  (-0.2262146E-02)
 number of electron      12.0000000 magnetization      -0.0000067
 augmentation part       -0.0045320 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -479.24002489
  -exchange      EXHF   =        26.24367793
  -V(xc)+E(xc)   XCENC  =       -66.97360617
  PAW double counting   =     79623.46030131   -79542.68541795
  entropy T*S    EENTRO =         0.00241382
  eigenvalues    EBANDS =       -34.26079917
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98002419 eV

  energy without entropy =      -10.98243801  energy(sigma->0) =      -10.98082880
  exchange ACFDT corr.  =        -0.00099444  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6490
    SETDIJ:  cpu time      1.2390: real time      1.2448
    TRIAL :  cpu time    154.7138: real time    156.0352
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1560: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    156.7548: real time    158.0893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556820E-02  (-0.1212769E-02)
 number of electron      12.0000000 magnetization      -0.0000062
 augmentation part       -0.0043815 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -478.96279027
  -exchange      EXHF   =        26.24288104
  -V(xc)+E(xc)   XCENC  =       -66.97382706
  PAW double counting   =     79961.09166326   -79880.31684300
  entropy T*S    EENTRO =         0.00254595
  eigenvalues    EBANDS =       -34.53868045
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98158101 eV

  energy without entropy =      -10.98412697  energy(sigma->0) =      -10.98242966
  exchange ACFDT corr.  =        -0.00091157  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2378: real time      1.2435
    TRIAL :  cpu time    154.3895: real time    155.7050
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    156.4288: real time    157.7575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1016733E-02  (-0.9614110E-03)
 number of electron      12.0000000 magnetization      -0.0000058
 augmentation part       -0.0042427 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -478.92922560
  -exchange      EXHF   =        26.24250185
  -V(xc)+E(xc)   XCENC  =       -66.97390837
  PAW double counting   =     80279.97726850   -80199.20241435
  entropy T*S    EENTRO =         0.00264558
  eigenvalues    EBANDS =       -34.57296736
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98259774 eV

  energy without entropy =      -10.98524332  energy(sigma->0) =      -10.98347960
  exchange ACFDT corr.  =        -0.00084987  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6483
    SETDIJ:  cpu time      1.2379: real time      1.2437
    TRIAL :  cpu time    154.4531: real time    155.7779
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1558: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    156.4920: real time    157.8300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7309237E-03  (-0.4833236E-03)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part       -0.0041197 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -479.05365974
  -exchange      EXHF   =        26.24247020
  -V(xc)+E(xc)   XCENC  =       -66.97389651
  PAW double counting   =     80567.75655041   -80486.98165552
  entropy T*S    EENTRO =         0.00273815
  eigenvalues    EBANDS =       -34.44938472
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98332867 eV

  energy without entropy =      -10.98606682  energy(sigma->0) =      -10.98424138
  exchange ACFDT corr.  =        -0.00080509  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2398: real time      1.2458
    TRIAL :  cpu time    154.5651: real time    155.8783
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1565: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time    156.6071: real time    157.9337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3758526E-03  (-0.2606184E-03)
 number of electron      12.0000000 magnetization      -0.0000044
 augmentation part       -0.0040170 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -479.12799765
  -exchange      EXHF   =        26.24223042
  -V(xc)+E(xc)   XCENC  =       -66.97398446
  PAW double counting   =     80825.17535849   -80744.40045229
  entropy T*S    EENTRO =         0.00283192
  eigenvalues    EBANDS =       -34.37519882
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98370452 eV

  energy without entropy =      -10.98653644  energy(sigma->0) =      -10.98464849
  exchange ACFDT corr.  =        -0.00076326  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2390: real time      1.2449
    TRIAL :  cpu time    154.5515: real time    155.8694
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1560: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    156.5925: real time    157.9237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1962884E-03  (-0.1263624E-03)
 number of electron      12.0000000 magnetization      -0.0000037
 augmentation part       -0.0039332 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -479.08953566
  -exchange      EXHF   =        26.24170885
  -V(xc)+E(xc)   XCENC  =       -66.97418960
  PAW double counting   =     81047.41602095   -80966.64116533
  entropy T*S    EENTRO =         0.00291753
  eigenvalues    EBANDS =       -34.41317358
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98390081 eV

  energy without entropy =      -10.98681833  energy(sigma->0) =      -10.98487332
  exchange ACFDT corr.  =        -0.00071996  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2391: real time      1.2451
    TRIAL :  cpu time    154.5502: real time    155.8699
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    156.5911: real time    157.9239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9745685E-04  (-0.6285969E-04)
 number of electron      12.0000000 magnetization      -0.0000030
 augmentation part       -0.0038645 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -479.01822801
  -exchange      EXHF   =        26.24123514
  -V(xc)+E(xc)   XCENC  =       -66.97438786
  PAW double counting   =     81234.83251790   -81154.05775381
  entropy T*S    EENTRO =         0.00298668
  eigenvalues    EBANDS =       -34.48390079
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98399827 eV

  energy without entropy =      -10.98698494  energy(sigma->0) =      -10.98499382
  exchange ACFDT corr.  =        -0.00068031  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6484
    SETDIJ:  cpu time      1.2403: real time      1.2463
    TRIAL :  cpu time    154.4367: real time    155.7549
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1559: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    156.4782: real time    157.8099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4695589E-04  (-0.3445084E-04)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.0038053 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -478.99226739
  -exchange      EXHF   =        26.24106305
  -V(xc)+E(xc)   XCENC  =       -66.97448026
  PAW double counting   =     81391.34595429   -81310.57128461
  entropy T*S    EENTRO =         0.00304086
  eigenvalues    EBANDS =       -34.50961862
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98404522 eV

  energy without entropy =      -10.98708608  energy(sigma->0) =      -10.98505884
  exchange ACFDT corr.  =        -0.00064870  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2410: real time      1.2465
    TRIAL :  cpu time    154.7699: real time    156.0895
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    156.8126: real time    158.1451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2883363E-04  (-0.2393004E-04)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0037521 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -479.01239365
  -exchange      EXHF   =        26.24111044
  -V(xc)+E(xc)   XCENC  =       -66.97448961
  PAW double counting   =     81525.54088494   -81444.76629801
  entropy T*S    EENTRO =         0.00308657
  eigenvalues    EBANDS =       -34.48953066
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98407405 eV

  energy without entropy =      -10.98716063  energy(sigma->0) =      -10.98510291
  exchange ACFDT corr.  =        -0.00062433  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6486
    SETDIJ:  cpu time      1.2416: real time      1.2477
    TRIAL :  cpu time    154.6012: real time    155.9188
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    156.6447: real time    157.9758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916029E-04  (-0.1507702E-04)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0037030 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -479.03843184
  -exchange      EXHF   =        26.24114913
  -V(xc)+E(xc)   XCENC  =       -66.97449378
  PAW double counting   =     81643.99952729   -81563.22502779
  entropy T*S    EENTRO =         0.00312839
  eigenvalues    EBANDS =       -34.46350443
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98409322 eV

  energy without entropy =      -10.98722161  energy(sigma->0) =      -10.98513601
  exchange ACFDT corr.  =        -0.00060387  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2384: real time      1.2445
    TRIAL :  cpu time    154.4491: real time    155.7596
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    156.4891: real time    157.8132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1300419E-04  (-0.1139843E-04)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0036582 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -479.04419546
  -exchange      EXHF   =        26.24106056
  -V(xc)+E(xc)   XCENC  =       -66.97453592
  PAW double counting   =     81750.84405057   -81670.06960105
  entropy T*S    EENTRO =         0.00316686
  eigenvalues    EBANDS =       -34.45761495
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98410622 eV

  energy without entropy =      -10.98727308  energy(sigma->0) =      -10.98516184
  exchange ACFDT corr.  =        -0.00058503  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2400: real time      1.2456
    TRIAL :  cpu time    154.6761: real time    155.9907
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    154.6725: real time    155.9692
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    311.3904: real time    314.0146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9588082E-05  (-0.7750191E-05)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0036178 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       247.56416848
  -Hartree energ DENC   =      -479.03278478
  -exchange      EXHF   =        26.24071702
  -V(xc)+E(xc)   XCENC  =       -66.97460484
  PAW double counting   =     81847.30119951   -81766.52681068
  entropy T*S    EENTRO =         0.00320055
  eigenvalues    EBANDS =       -34.46876642
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98411581 eV

  energy without entropy =      -10.98731636  energy(sigma->0) =      -10.98518266
  exchange ACFDT corr.  =        -0.00056758  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0870


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5070       2 -70.4449       3 -70.4437       4 -70.5036
 
 
 
 E-fermi :   2.6985     XC(G=0):  -4.8179     alpha+bet : -8.1680

 Fermi energy:         2.6985183599

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2266      1.00000
      2      -9.9325      1.00000
      3      -8.0562      1.00000
      4      -5.4208      1.00000
      5      -2.0231      1.00000
      6       1.6969      1.00000
      7       4.4198     -0.00000
      8       6.5027     -0.00000
      9       6.5984     -0.00000
     10      10.7157      0.00000
     11      10.8565      0.00000
     12      15.6689      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9256      1.00000
      2      -9.6305      1.00000
      3      -7.7516      1.00000
      4      -5.1097      1.00000
      5      -1.7165      1.00000
      6       2.0057      1.00001
      7       4.6788     -0.00000
      8       6.7537     -0.00000
      9       6.8446     -0.00000
     10      10.8841      0.00000
     11      11.0709      0.00000
     12      12.0672      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9256      1.00000
      2      -9.6305      1.00000
      3      -7.7516      1.00000
      4      -5.1097      1.00000
      5      -1.7165      1.00000
      6       2.0057      1.00001
      7       4.6788     -0.00000
      8       6.7537     -0.00000
      9       6.8446     -0.00000
     10      10.8841      0.00000
     11      11.0709      0.00000
     12      12.0672      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9256      1.00000
      2      -9.6305      1.00000
      3      -7.7516      1.00000
      4      -5.1097      1.00000
      5      -1.7165      1.00000
      6       2.0057      1.00001
      7       4.6788     -0.00000
      8       6.7537     -0.00000
      9       6.8446     -0.00000
     10      10.8841      0.00000
     11      11.0709      0.00000
     12      12.0672      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0223      1.00000
      2      -8.7238      1.00000
      3      -6.8378      1.00000
      4      -4.1796      1.00000
      5      -0.8024      1.00000
      6       2.8854     -0.01968
      7       5.4236     -0.00000
      8       7.2651     -0.00000
      9       7.5387     -0.00000
     10       8.1092     -0.00000
     11       8.8526      0.00000
     12      10.4197      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0223      1.00000
      2      -8.7238      1.00000
      3      -6.8378      1.00000
      4      -4.1796      1.00000
      5      -0.8024      1.00000
      6       2.8854     -0.01968
      7       5.4236     -0.00000
      8       7.2651     -0.00000
      9       7.5387     -0.00000
     10       8.1092     -0.00000
     11       8.8526      0.00000
     12      10.4197      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0223      1.00000
      2      -8.7238      1.00000
      3      -6.8378      1.00000
      4      -4.1796      1.00000
      5      -0.8024      1.00000
      6       2.8854     -0.01968
      7       5.4236     -0.00000
      8       7.2651     -0.00000
      9       7.5387     -0.00000
     10       8.1092     -0.00000
     11       8.8526      0.00000
     12      10.4197      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5144      1.00000
      2      -7.2098      1.00000
      3      -5.3137      1.00000
      4      -2.6441      1.00000
      5       0.6742      1.00000
      6       3.3539     -0.00002
      7       4.4564     -0.00000
      8       4.9756     -0.00000
      9       6.4511     -0.00000
     10       6.9008     -0.00000
     11       8.6241      0.00000
     12       8.9274      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5144      1.00000
      2      -7.2098      1.00000
      3      -5.3137      1.00000
      4      -2.6441      1.00000
      5       0.6742      1.00000
      6       3.3539     -0.00002
      7       4.4564     -0.00000
      8       4.9756     -0.00000
      9       6.4511     -0.00000
     10       6.9008     -0.00000
     11       8.6239      0.00000
     12       8.9529      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5144      1.00000
      2      -7.2098      1.00000
      3      -5.3137      1.00000
      4      -2.6441      1.00000
      5       0.6742      1.00000
      6       3.3539     -0.00002
      7       4.4564     -0.00000
      8       4.9756     -0.00000
      9       6.4511     -0.00000
     10       6.9008     -0.00000
     11       8.6239      0.00000
     12       8.9489      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3965      1.00000
      2      -5.0845      1.00000
      3      -3.1898      1.00000
      4      -0.7596      1.00000
      5      -0.1920      1.00000
      6       1.1263      1.00000
      7       2.8541      0.01491
      8       3.0441     -0.01705
      9       5.4184     -0.00000
     10       6.3131     -0.00000
     11       8.2040      0.00000
     12       8.6662      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3965      1.00000
      2      -5.0845      1.00000
      3      -3.1898      1.00000
      4      -0.7596      1.00000
      5      -0.1920      1.00000
      6       1.1263      1.00000
      7       2.8541      0.01492
      8       3.0441     -0.01705
      9       5.4184     -0.00000
     10       6.3131     -0.00000
     11       8.2040      0.00000
     12       8.6679      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3965      1.00000
      2      -5.0845      1.00000
      3      -3.1898      1.00000
      4      -0.7596      1.00000
      5      -0.1920      1.00000
      6       1.1263      1.00000
      7       2.8541      0.01490
      8       3.0441     -0.01705
      9       5.4184     -0.00000
     10       6.3131     -0.00000
     11       8.2040      0.00000
     12       8.6661      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6808      1.00000
      2      -3.6553      1.00000
      3      -2.4004      1.00000
      4      -2.3653      1.00000
      5      -0.7890      1.00000
      6       0.0329      1.00000
      7       2.2583      1.00403
      8       2.4873      1.02949
      9       5.2367     -0.00000
     10       5.5896     -0.00000
     11       8.2462      0.00000
     12       8.9089      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6808      1.00000
      2      -3.6553      1.00000
      3      -2.4004      1.00000
      4      -2.3653      1.00000
      5      -0.7890      1.00000
      6       0.0329      1.00000
      7       2.2583      1.00403
      8       2.4873      1.02948
      9       5.2367     -0.00000
     10       5.5896     -0.00000
     11       8.2462      0.00000
     12       8.9077      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6808      1.00000
      2      -3.6553      1.00000
      3      -2.4004      1.00000
      4      -2.3653      1.00000
      5      -0.7890      1.00000
      6       0.0329      1.00000
      7       2.2583      1.00403
      8       2.4873      1.02949
      9       5.2367     -0.00000
     10       5.5896     -0.00000
     11       8.2462      0.00000
     12       8.9075      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3235      1.00000
      2      -9.0261      1.00000
      3      -7.1425      1.00000
      4      -4.4891      1.00000
      5      -1.1060      1.00000
      6       2.6012      0.85059
      7       5.1861     -0.00000
      8       7.2373     -0.00000
      9       7.3143     -0.00000
     10      10.0470      0.00000
     11      10.0593      0.00000
     12      10.9400      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.3235      1.00000
      2      -9.0261      1.00000
      3      -7.1425      1.00000
      4      -4.4891      1.00000
      5      -1.1060      1.00000
      6       2.6012      0.85060
      7       5.1861     -0.00000
      8       7.2373     -0.00000
      9       7.3143     -0.00000
     10      10.0470      0.00000
     11      10.0592      0.00000
     12      10.9076      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3235      1.00000
      2      -9.0261      1.00000
      3      -7.1425      1.00000
      4      -4.4891      1.00000
      5      -1.1060      1.00000
      6       2.6012      0.85060
      7       5.1861     -0.00000
      8       7.2373     -0.00000
      9       7.3143     -0.00000
     10      10.0470      0.00000
     11      10.0592      0.00000
     12      10.9080      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1179      1.00000
      2      -7.8159      1.00000
      3      -5.9234      1.00000
      4      -3.2544      1.00000
      5       0.0985      1.00000
      6       3.6741     -0.00000
      7       5.6767     -0.00000
      8       6.3981     -0.00000
      9       7.0032     -0.00000
     10       8.0490     -0.00000
     11       8.3759      0.00000
     12       8.5822      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1179      1.00000
      2      -7.8159      1.00000
      3      -5.9234      1.00000
      4      -3.2544      1.00000
      5       0.0985      1.00000
      6       3.6741     -0.00000
      7       5.6767     -0.00000
      8       6.3981     -0.00000
      9       7.0032     -0.00000
     10       8.0490     -0.00000
     11       8.3759      0.00000
     12       8.5822      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1179      1.00000
      2      -7.8159      1.00000
      3      -5.9234      1.00000
      4      -3.2544      1.00000
      5       0.0985      1.00000
      6       3.6741     -0.00000
      7       5.6767     -0.00000
      8       6.3981     -0.00000
      9       7.0032     -0.00000
     10       8.0490     -0.00000
     11       8.3759      0.00000
     12       8.5822      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1179      1.00000
      2      -7.8159      1.00000
      3      -5.9234      1.00000
      4      -3.2544      1.00000
      5       0.0985      1.00000
      6       3.6741     -0.00000
      7       5.6767     -0.00000
      8       6.3981     -0.00000
      9       7.0032     -0.00000
     10       8.0490     -0.00000
     11       8.3759      0.00000
     12       8.5822      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1179      1.00000
      2      -7.8159      1.00000
      3      -5.9234      1.00000
      4      -3.2544      1.00000
      5       0.0985      1.00000
      6       3.6741     -0.00000
      7       5.6767     -0.00000
      8       6.3981     -0.00000
      9       7.0032     -0.00000
     10       8.0490     -0.00000
     11       8.3759      0.00000
     12       8.5822      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1179      1.00000
      2      -7.8159      1.00000
      3      -5.9234      1.00000
      4      -3.2544      1.00000
      5       0.0985      1.00000
      6       3.6741     -0.00000
      7       5.6767     -0.00000
      8       6.3981     -0.00000
      9       7.0032     -0.00000
     10       8.0490     -0.00000
     11       8.3759      0.00000
     12       8.5822      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3045      1.00000
      2      -5.9961      1.00000
      3      -4.0958      1.00000
      4      -1.4430      1.00000
      5       1.4376      1.00000
      6       2.1759      1.00071
      7       3.2069     -0.00094
      8       4.9033     -0.00000
      9       5.4581     -0.00000
     10       7.0946     -0.00000
     11       7.4209     -0.00000
     12       8.0010     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3045      1.00000
      2      -5.9961      1.00000
      3      -4.0958      1.00000
      4      -1.4430      1.00000
      5       1.4376      1.00000
      6       2.1759      1.00071
      7       3.2069     -0.00094
      8       4.9033     -0.00000
      9       5.4581     -0.00000
     10       7.0946     -0.00000
     11       7.4209     -0.00000
     12       8.0010     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3045      1.00000
      2      -5.9961      1.00000
      3      -4.0958      1.00000
      4      -1.4430      1.00000
      5       1.4376      1.00000
      6       2.1759      1.00071
      7       3.2069     -0.00094
      8       4.9033     -0.00000
      9       5.4581     -0.00000
     10       7.0946     -0.00000
     11       7.4209     -0.00000
     12       8.0010     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3045      1.00000
      2      -5.9961      1.00000
      3      -4.0958      1.00000
      4      -1.4430      1.00000
      5       1.4376      1.00000
      6       2.1759      1.00071
      7       3.2069     -0.00094
      8       4.9033     -0.00000
      9       5.4581     -0.00000
     10       7.0946     -0.00000
     11       7.4209     -0.00000
     12       8.0010     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3045      1.00000
      2      -5.9961      1.00000
      3      -4.0958      1.00000
      4      -1.4430      1.00000
      5       1.4376      1.00000
      6       2.1759      1.00071
      7       3.2069     -0.00094
      8       4.9033     -0.00000
      9       5.4581     -0.00000
     10       7.0946     -0.00000
     11       7.4209     -0.00000
     12       8.0010     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3045      1.00000
      2      -5.9961      1.00000
      3      -4.0958      1.00000
      4      -1.4430      1.00000
      5       1.4376      1.00000
      6       2.1759      1.00071
      7       3.2069     -0.00094
      8       4.9033     -0.00000
      9       5.4581     -0.00000
     10       7.0946     -0.00000
     11       7.4209     -0.00000
     12       8.0010     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8779      1.00000
      2      -3.5698      1.00000
      3      -1.8657      1.00000
      4      -1.7362      1.00000
      5      -0.5521      1.00000
      6       1.0206      1.00000
      7       1.6920      1.00000
      8       4.0200     -0.00000
      9       4.2982     -0.00000
     10       6.6718     -0.00000
     11       6.9946     -0.00000
     12       7.7587     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8779      1.00000
      2      -3.5698      1.00000
      3      -1.8657      1.00000
      4      -1.7362      1.00000
      5      -0.5521      1.00000
      6       1.0206      1.00000
      7       1.6920      1.00000
      8       4.0200     -0.00000
      9       4.2982     -0.00000
     10       6.6718     -0.00000
     11       6.9946     -0.00000
     12       7.7587     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8779      1.00000
      2      -3.5698      1.00000
      3      -1.8657      1.00000
      4      -1.7362      1.00000
      5      -0.5521      1.00000
      6       1.0206      1.00000
      7       1.6920      1.00000
      8       4.0200     -0.00000
      9       4.2982     -0.00000
     10       6.6718     -0.00000
     11       6.9946     -0.00000
     12       7.7587     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8779      1.00000
      2      -3.5698      1.00000
      3      -1.8657      1.00000
      4      -1.7362      1.00000
      5      -0.5521      1.00000
      6       1.0206      1.00000
      7       1.6920      1.00000
      8       4.0200     -0.00000
      9       4.2982     -0.00000
     10       6.6718     -0.00000
     11       6.9946     -0.00000
     12       7.7587     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8779      1.00000
      2      -3.5698      1.00000
      3      -1.8657      1.00000
      4      -1.7362      1.00000
      5      -0.5521      1.00000
      6       1.0206      1.00000
      7       1.6920      1.00000
      8       4.0200     -0.00000
      9       4.2982     -0.00000
     10       6.6718     -0.00000
     11       6.9946     -0.00000
     12       7.7587     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8779      1.00000
      2      -3.5698      1.00000
      3      -1.8657      1.00000
      4      -1.7362      1.00000
      5      -0.5521      1.00000
      6       1.0206      1.00000
      7       1.6920      1.00000
      8       4.0200     -0.00000
      9       4.2982     -0.00000
     10       6.6718     -0.00000
     11       6.9946     -0.00000
     12       7.7587     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6066      1.00000
      2      -6.3000      1.00000
      3      -4.3996      1.00000
      4      -1.7308      1.00000
      5       1.5326      1.00000
      6       4.0782     -0.00000
      7       4.3823     -0.00000
      8       5.3018     -0.00000
      9       5.5915     -0.00000
     10       5.9271     -0.00000
     11       7.0947     -0.00000
     12       7.3543     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.6066      1.00000
      2      -6.3000      1.00000
      3      -4.3996      1.00000
      4      -1.7308      1.00000
      5       1.5326      1.00000
      6       4.0782     -0.00000
      7       4.3823     -0.00000
      8       5.3018     -0.00000
      9       5.5915     -0.00000
     10       5.9271     -0.00000
     11       7.0947     -0.00000
     12       7.3543     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6066      1.00000
      2      -6.3000      1.00000
      3      -4.3996      1.00000
      4      -1.7308      1.00000
      5       1.5326      1.00000
      6       4.0782     -0.00000
      7       4.3823     -0.00000
      8       5.3018     -0.00000
      9       5.5915     -0.00000
     10       5.9271     -0.00000
     11       7.0947     -0.00000
     12       7.3543     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4820      1.00000
      2      -4.1748      1.00000
      3      -2.2855      1.00000
      4       0.1164      1.00000
      5       0.7033      1.00000
      6       1.9677      1.00000
      7       3.2589     -0.00027
      8       3.7111     -0.00000
      9       3.9943     -0.00000
     10       4.8839     -0.00000
     11       6.2917     -0.00000
     12       6.8531     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4820      1.00000
      2      -4.1748      1.00000
      3      -2.2855      1.00000
      4       0.1164      1.00000
      5       0.7033      1.00000
      6       1.9677      1.00000
      7       3.2589     -0.00027
      8       3.7111     -0.00000
      9       3.9943     -0.00000
     10       4.8839     -0.00000
     11       6.2917     -0.00000
     12       6.8531     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4820      1.00000
      2      -4.1748      1.00000
      3      -2.2855      1.00000
      4       0.1164      1.00000
      5       0.7033      1.00000
      6       1.9677      1.00000
      7       3.2589     -0.00027
      8       3.7111     -0.00000
      9       3.9943     -0.00000
     10       4.8839     -0.00000
     11       6.2917     -0.00000
     12       6.8531     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4820      1.00000
      2      -4.1748      1.00000
      3      -2.2855      1.00000
      4       0.1164      1.00000
      5       0.7033      1.00000
      6       1.9677      1.00000
      7       3.2589     -0.00027
      8       3.7111     -0.00000
      9       3.9943     -0.00000
     10       4.8839     -0.00000
     11       6.2917     -0.00000
     12       6.8531     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4820      1.00000
      2      -4.1748      1.00000
      3      -2.2855      1.00000
      4       0.1164      1.00000
      5       0.7033      1.00000
      6       1.9677      1.00000
      7       3.2589     -0.00027
      8       3.7111     -0.00000
      9       3.9943     -0.00000
     10       4.8839     -0.00000
     11       6.2917     -0.00000
     12       6.8531     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4820      1.00000
      2      -4.1748      1.00000
      3      -2.2855      1.00000
      4       0.1164      1.00000
      5       0.7033      1.00000
      6       1.9677      1.00000
      7       3.2589     -0.00027
      8       3.7111     -0.00000
      9       3.9943     -0.00000
     10       4.8839     -0.00000
     11       6.2917     -0.00000
     12       6.8531     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7670      1.00000
      2      -2.7334      1.00000
      3      -1.4919      1.00000
      4      -1.4821      1.00000
      5       0.0746      1.00000
      6       0.9141      1.00000
      7       2.7911      0.15221
      8       2.9144     -0.03172
      9       3.7750     -0.00000
     10       4.8050     -0.00000
     11       6.1355     -0.00000
     12       6.4597     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7670      1.00000
      2      -2.7334      1.00000
      3      -1.4919      1.00000
      4      -1.4821      1.00000
      5       0.0746      1.00000
      6       0.9141      1.00000
      7       2.7911      0.15220
      8       2.9144     -0.03172
      9       3.7750     -0.00000
     10       4.8050     -0.00000
     11       6.1355     -0.00000
     12       6.4597     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7670      1.00000
      2      -2.7334      1.00000
      3      -1.4919      1.00000
      4      -1.4821      1.00000
      5       0.0746      1.00000
      6       0.9142      1.00000
      7       2.7911      0.15221
      8       2.9144     -0.03172
      9       3.7750     -0.00000
     10       4.8050     -0.00000
     11       6.1355     -0.00000
     12       6.4597     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0470      1.00000
      2      -1.7663      1.00000
      3      -0.0766      1.00000
      4      -0.0421      1.00000
      5      -0.0216      1.00000
      6       1.0622      1.00000
      7       1.3350      1.00000
      8       2.4411      1.03496
      9       3.5842     -0.00000
     10       3.8053     -0.00000
     11       5.8488     -0.00000
     12       6.0397     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0470      1.00000
      2      -1.7663      1.00000
      3      -0.0766      1.00000
      4      -0.0421      1.00000
      5      -0.0216      1.00000
      6       1.0622      1.00000
      7       1.3350      1.00000
      8       2.4411      1.03496
      9       3.5842     -0.00000
     10       3.8053     -0.00000
     11       5.8489     -0.00000
     12       6.0461     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0470      1.00000
      2      -1.7663      1.00000
      3      -0.0766      1.00000
      4      -0.0421      1.00000
      5      -0.0216      1.00000
      6       1.0622      1.00000
      7       1.3350      1.00000
      8       2.4411      1.03496
      9       3.5842     -0.00000
     10       3.8053     -0.00000
     11       5.8492     -0.00000
     12       6.0393     -0.00000
 Fermi energy:         2.6985183599

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2266      1.00000
      2      -9.9325      1.00000
      3      -8.0562      1.00000
      4      -5.4208      1.00000
      5      -2.0231      1.00000
      6       1.6969      1.00000
      7       4.4198     -0.00000
      8       6.5027     -0.00000
      9       6.5984     -0.00000
     10      10.7157      0.00000
     11      10.8565      0.00000
     12      15.6879      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9256      1.00000
      2      -9.6305      1.00000
      3      -7.7516      1.00000
      4      -5.1097      1.00000
      5      -1.7165      1.00000
      6       2.0058      1.00001
      7       4.6788     -0.00000
      8       6.7537     -0.00000
      9       6.8446     -0.00000
     10      10.8841      0.00000
     11      11.0709      0.00000
     12      12.0672      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9256      1.00000
      2      -9.6305      1.00000
      3      -7.7516      1.00000
      4      -5.1097      1.00000
      5      -1.7165      1.00000
      6       2.0058      1.00001
      7       4.6788     -0.00000
      8       6.7537     -0.00000
      9       6.8446     -0.00000
     10      10.8841      0.00000
     11      11.0709      0.00000
     12      12.0672      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9256      1.00000
      2      -9.6305      1.00000
      3      -7.7516      1.00000
      4      -5.1097      1.00000
      5      -1.7165      1.00000
      6       2.0058      1.00001
      7       4.6788     -0.00000
      8       6.7537     -0.00000
      9       6.8446     -0.00000
     10      10.8841      0.00000
     11      11.0709      0.00000
     12      12.0672      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0223      1.00000
      2      -8.7238      1.00000
      3      -6.8378      1.00000
      4      -4.1796      1.00000
      5      -0.8024      1.00000
      6       2.8854     -0.01968
      7       5.4236     -0.00000
      8       7.2651     -0.00000
      9       7.5387     -0.00000
     10       8.1092     -0.00000
     11       8.8526      0.00000
     12      10.4197      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0223      1.00000
      2      -8.7238      1.00000
      3      -6.8378      1.00000
      4      -4.1796      1.00000
      5      -0.8024      1.00000
      6       2.8854     -0.01968
      7       5.4236     -0.00000
      8       7.2651     -0.00000
      9       7.5387     -0.00000
     10       8.1092     -0.00000
     11       8.8526      0.00000
     12      10.4197      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0223      1.00000
      2      -8.7238      1.00000
      3      -6.8378      1.00000
      4      -4.1796      1.00000
      5      -0.8024      1.00000
      6       2.8854     -0.01968
      7       5.4236     -0.00000
      8       7.2651     -0.00000
      9       7.5387     -0.00000
     10       8.1092     -0.00000
     11       8.8526      0.00000
     12      10.4197      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5144      1.00000
      2      -7.2098      1.00000
      3      -5.3137      1.00000
      4      -2.6441      1.00000
      5       0.6742      1.00000
      6       3.3540     -0.00002
      7       4.4564     -0.00000
      8       4.9756     -0.00000
      9       6.4511     -0.00000
     10       6.9008     -0.00000
     11       8.6260      0.00000
     12       8.9720      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5144      1.00000
      2      -7.2098      1.00000
      3      -5.3137      1.00000
      4      -2.6441      1.00000
      5       0.6742      1.00000
      6       3.3540     -0.00002
      7       4.4564     -0.00000
      8       4.9756     -0.00000
      9       6.4511     -0.00000
     10       6.9008     -0.00000
     11       8.6251      0.00000
     12       8.9938      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.5144      1.00000
      2      -7.2098      1.00000
      3      -5.3137      1.00000
      4      -2.6441      1.00000
      5       0.6742      1.00000
      6       3.3540     -0.00002
      7       4.4564     -0.00000
      8       4.9756     -0.00000
      9       6.4511     -0.00000
     10       6.9008     -0.00000
     11       8.6244      0.00000
     12       8.9851      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3965      1.00000
      2      -5.0845      1.00000
      3      -3.1898      1.00000
      4      -0.7596      1.00000
      5      -0.1920      1.00000
      6       1.1263      1.00000
      7       2.8541      0.01490
      8       3.0441     -0.01706
      9       5.4184     -0.00000
     10       6.3131     -0.00000
     11       8.2040      0.00000
     12       8.6661      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3965      1.00000
      2      -5.0845      1.00000
      3      -3.1898      1.00000
      4      -0.7596      1.00000
      5      -0.1920      1.00000
      6       1.1263      1.00000
      7       2.8541      0.01491
      8       3.0441     -0.01706
      9       5.4184     -0.00000
     10       6.3131     -0.00000
     11       8.2040      0.00000
     12       8.6661      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3965      1.00000
      2      -5.0845      1.00000
      3      -3.1898      1.00000
      4      -0.7596      1.00000
      5      -0.1920      1.00000
      6       1.1263      1.00000
      7       2.8541      0.01492
      8       3.0441     -0.01706
      9       5.4184     -0.00000
     10       6.3131     -0.00000
     11       8.2040      0.00000
     12       8.6661      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6808      1.00000
      2      -3.6553      1.00000
      3      -2.4004      1.00000
      4      -2.3653      1.00000
      5      -0.7890      1.00000
      6       0.0329      1.00000
      7       2.2583      1.00403
      8       2.4873      1.02949
      9       5.2367     -0.00000
     10       5.5896     -0.00000
     11       8.2462      0.00000
     12       8.9075      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6808      1.00000
      2      -3.6553      1.00000
      3      -2.4004      1.00000
      4      -2.3653      1.00000
      5      -0.7890      1.00000
      6       0.0329      1.00000
      7       2.2583      1.00403
      8       2.4873      1.02949
      9       5.2367     -0.00000
     10       5.5896     -0.00000
     11       8.2462      0.00000
     12       8.9076      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6808      1.00000
      2      -3.6553      1.00000
      3      -2.4004      1.00000
      4      -2.3653      1.00000
      5      -0.7890      1.00000
      6       0.0329      1.00000
      7       2.2583      1.00403
      8       2.4873      1.02948
      9       5.2367     -0.00000
     10       5.5896     -0.00000
     11       8.2462      0.00000
     12       8.9075      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3235      1.00000
      2      -9.0261      1.00000
      3      -7.1425      1.00000
      4      -4.4891      1.00000
      5      -1.1060      1.00000
      6       2.6012      0.85058
      7       5.1861     -0.00000
      8       7.2373     -0.00000
      9       7.3143     -0.00000
     10      10.0470      0.00000
     11      10.0592      0.00000
     12      10.9039      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.3235      1.00000
      2      -9.0261      1.00000
      3      -7.1425      1.00000
      4      -4.4891      1.00000
      5      -1.1060      1.00000
      6       2.6012      0.85058
      7       5.1861     -0.00000
      8       7.2373     -0.00000
      9       7.3143     -0.00000
     10      10.0470      0.00000
     11      10.0592      0.00000
     12      10.9014      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3235      1.00000
      2      -9.0261      1.00000
      3      -7.1425      1.00000
      4      -4.4891      1.00000
      5      -1.1060      1.00000
      6       2.6012      0.85058
      7       5.1861     -0.00000
      8       7.2373     -0.00000
      9       7.3143     -0.00000
     10      10.0470      0.00000
     11      10.0592      0.00000
     12      10.8996      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1179      1.00000
      2      -7.8159      1.00000
      3      -5.9234      1.00000
      4      -3.2544      1.00000
      5       0.0985      1.00000
      6       3.6741     -0.00000
      7       5.6767     -0.00000
      8       6.3981     -0.00000
      9       7.0032     -0.00000
     10       8.0490     -0.00000
     11       8.3759      0.00000
     12       8.5824      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1179      1.00000
      2      -7.8159      1.00000
      3      -5.9234      1.00000
      4      -3.2544      1.00000
      5       0.0985      1.00000
      6       3.6741     -0.00000
      7       5.6767     -0.00000
      8       6.3981     -0.00000
      9       7.0032     -0.00000
     10       8.0490     -0.00000
     11       8.3759      0.00000
     12       8.5824      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1179      1.00000
      2      -7.8159      1.00000
      3      -5.9234      1.00000
      4      -3.2544      1.00000
      5       0.0985      1.00000
      6       3.6741     -0.00000
      7       5.6767     -0.00000
      8       6.3981     -0.00000
      9       7.0032     -0.00000
     10       8.0490     -0.00000
     11       8.3759      0.00000
     12       8.5824      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1179      1.00000
      2      -7.8159      1.00000
      3      -5.9234      1.00000
      4      -3.2544      1.00000
      5       0.0985      1.00000
      6       3.6741     -0.00000
      7       5.6767     -0.00000
      8       6.3981     -0.00000
      9       7.0032     -0.00000
     10       8.0490     -0.00000
     11       8.3759      0.00000
     12       8.5824      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1179      1.00000
      2      -7.8159      1.00000
      3      -5.9234      1.00000
      4      -3.2544      1.00000
      5       0.0985      1.00000
      6       3.6741     -0.00000
      7       5.6767     -0.00000
      8       6.3981     -0.00000
      9       7.0032     -0.00000
     10       8.0490     -0.00000
     11       8.3759      0.00000
     12       8.5824      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1179      1.00000
      2      -7.8159      1.00000
      3      -5.9234      1.00000
      4      -3.2544      1.00000
      5       0.0985      1.00000
      6       3.6741     -0.00000
      7       5.6767     -0.00000
      8       6.3981     -0.00000
      9       7.0032     -0.00000
     10       8.0490     -0.00000
     11       8.3759      0.00000
     12       8.5824      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3045      1.00000
      2      -5.9961      1.00000
      3      -4.0958      1.00000
      4      -1.4430      1.00000
      5       1.4376      1.00000
      6       2.1759      1.00071
      7       3.2069     -0.00094
      8       4.9033     -0.00000
      9       5.4581     -0.00000
     10       7.0946     -0.00000
     11       7.4209     -0.00000
     12       8.0010     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3045      1.00000
      2      -5.9961      1.00000
      3      -4.0958      1.00000
      4      -1.4430      1.00000
      5       1.4376      1.00000
      6       2.1759      1.00071
      7       3.2069     -0.00094
      8       4.9033     -0.00000
      9       5.4581     -0.00000
     10       7.0946     -0.00000
     11       7.4209     -0.00000
     12       8.0010     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3045      1.00000
      2      -5.9961      1.00000
      3      -4.0958      1.00000
      4      -1.4430      1.00000
      5       1.4376      1.00000
      6       2.1759      1.00071
      7       3.2069     -0.00094
      8       4.9033     -0.00000
      9       5.4581     -0.00000
     10       7.0946     -0.00000
     11       7.4209     -0.00000
     12       8.0010     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.3045      1.00000
      2      -5.9961      1.00000
      3      -4.0958      1.00000
      4      -1.4430      1.00000
      5       1.4376      1.00000
      6       2.1759      1.00071
      7       3.2069     -0.00094
      8       4.9033     -0.00000
      9       5.4581     -0.00000
     10       7.0946     -0.00000
     11       7.4209     -0.00000
     12       8.0010     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3045      1.00000
      2      -5.9961      1.00000
      3      -4.0958      1.00000
      4      -1.4430      1.00000
      5       1.4376      1.00000
      6       2.1759      1.00071
      7       3.2069     -0.00094
      8       4.9033     -0.00000
      9       5.4581     -0.00000
     10       7.0946     -0.00000
     11       7.4209     -0.00000
     12       8.0010     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3045      1.00000
      2      -5.9961      1.00000
      3      -4.0958      1.00000
      4      -1.4430      1.00000
      5       1.4376      1.00000
      6       2.1759      1.00071
      7       3.2069     -0.00094
      8       4.9033     -0.00000
      9       5.4581     -0.00000
     10       7.0946     -0.00000
     11       7.4209     -0.00000
     12       8.0010     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8779      1.00000
      2      -3.5698      1.00000
      3      -1.8657      1.00000
      4      -1.7362      1.00000
      5      -0.5521      1.00000
      6       1.0206      1.00000
      7       1.6920      1.00000
      8       4.0200     -0.00000
      9       4.2982     -0.00000
     10       6.6718     -0.00000
     11       6.9946     -0.00000
     12       7.7587     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8779      1.00000
      2      -3.5698      1.00000
      3      -1.8657      1.00000
      4      -1.7362      1.00000
      5      -0.5521      1.00000
      6       1.0206      1.00000
      7       1.6920      1.00000
      8       4.0200     -0.00000
      9       4.2982     -0.00000
     10       6.6718     -0.00000
     11       6.9946     -0.00000
     12       7.7587     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8779      1.00000
      2      -3.5698      1.00000
      3      -1.8657      1.00000
      4      -1.7362      1.00000
      5      -0.5521      1.00000
      6       1.0206      1.00000
      7       1.6920      1.00000
      8       4.0200     -0.00000
      9       4.2982     -0.00000
     10       6.6718     -0.00000
     11       6.9946     -0.00000
     12       7.7587     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8779      1.00000
      2      -3.5698      1.00000
      3      -1.8657      1.00000
      4      -1.7362      1.00000
      5      -0.5521      1.00000
      6       1.0206      1.00000
      7       1.6920      1.00000
      8       4.0200     -0.00000
      9       4.2982     -0.00000
     10       6.6718     -0.00000
     11       6.9946     -0.00000
     12       7.7587     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8779      1.00000
      2      -3.5698      1.00000
      3      -1.8657      1.00000
      4      -1.7362      1.00000
      5      -0.5521      1.00000
      6       1.0206      1.00000
      7       1.6920      1.00000
      8       4.0200     -0.00000
      9       4.2982     -0.00000
     10       6.6718     -0.00000
     11       6.9946     -0.00000
     12       7.7587     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8779      1.00000
      2      -3.5698      1.00000
      3      -1.8657      1.00000
      4      -1.7362      1.00000
      5      -0.5521      1.00000
      6       1.0206      1.00000
      7       1.6920      1.00000
      8       4.0200     -0.00000
      9       4.2982     -0.00000
     10       6.6718     -0.00000
     11       6.9946     -0.00000
     12       7.7587     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6066      1.00000
      2      -6.3000      1.00000
      3      -4.3996      1.00000
      4      -1.7308      1.00000
      5       1.5326      1.00000
      6       4.0782     -0.00000
      7       4.3823     -0.00000
      8       5.3018     -0.00000
      9       5.5915     -0.00000
     10       5.9271     -0.00000
     11       7.0947     -0.00000
     12       7.3543     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.6066      1.00000
      2      -6.3000      1.00000
      3      -4.3996      1.00000
      4      -1.7308      1.00000
      5       1.5326      1.00000
      6       4.0782     -0.00000
      7       4.3823     -0.00000
      8       5.3018     -0.00000
      9       5.5915     -0.00000
     10       5.9271     -0.00000
     11       7.0947     -0.00000
     12       7.3543     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.6066      1.00000
      2      -6.3000      1.00000
      3      -4.3996      1.00000
      4      -1.7308      1.00000
      5       1.5326      1.00000
      6       4.0782     -0.00000
      7       4.3823     -0.00000
      8       5.3018     -0.00000
      9       5.5915     -0.00000
     10       5.9271     -0.00000
     11       7.0947     -0.00000
     12       7.3543     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4820      1.00000
      2      -4.1748      1.00000
      3      -2.2855      1.00000
      4       0.1164      1.00000
      5       0.7033      1.00000
      6       1.9678      1.00000
      7       3.2589     -0.00027
      8       3.7111     -0.00000
      9       3.9943     -0.00000
     10       4.8839     -0.00000
     11       6.2917     -0.00000
     12       6.8531     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4820      1.00000
      2      -4.1748      1.00000
      3      -2.2855      1.00000
      4       0.1164      1.00000
      5       0.7033      1.00000
      6       1.9678      1.00000
      7       3.2589     -0.00027
      8       3.7111     -0.00000
      9       3.9943     -0.00000
     10       4.8839     -0.00000
     11       6.2917     -0.00000
     12       6.8531     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4820      1.00000
      2      -4.1748      1.00000
      3      -2.2855      1.00000
      4       0.1164      1.00000
      5       0.7033      1.00000
      6       1.9678      1.00000
      7       3.2589     -0.00027
      8       3.7111     -0.00000
      9       3.9943     -0.00000
     10       4.8839     -0.00000
     11       6.2917     -0.00000
     12       6.8531     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4820      1.00000
      2      -4.1748      1.00000
      3      -2.2855      1.00000
      4       0.1164      1.00000
      5       0.7033      1.00000
      6       1.9678      1.00000
      7       3.2589     -0.00027
      8       3.7111     -0.00000
      9       3.9943     -0.00000
     10       4.8839     -0.00000
     11       6.2917     -0.00000
     12       6.8531     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4820      1.00000
      2      -4.1748      1.00000
      3      -2.2855      1.00000
      4       0.1164      1.00000
      5       0.7033      1.00000
      6       1.9678      1.00000
      7       3.2589     -0.00027
      8       3.7111     -0.00000
      9       3.9943     -0.00000
     10       4.8839     -0.00000
     11       6.2917     -0.00000
     12       6.8531     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4820      1.00000
      2      -4.1748      1.00000
      3      -2.2855      1.00000
      4       0.1164      1.00000
      5       0.7033      1.00000
      6       1.9678      1.00000
      7       3.2589     -0.00027
      8       3.7111     -0.00000
      9       3.9943     -0.00000
     10       4.8839     -0.00000
     11       6.2917     -0.00000
     12       6.8531     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7670      1.00000
      2      -2.7334      1.00000
      3      -1.4919      1.00000
      4      -1.4821      1.00000
      5       0.0746      1.00000
      6       0.9142      1.00000
      7       2.7910      0.15226
      8       2.9144     -0.03172
      9       3.7750     -0.00000
     10       4.8050     -0.00000
     11       6.1355     -0.00000
     12       6.4596     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7670      1.00000
      2      -2.7334      1.00000
      3      -1.4919      1.00000
      4      -1.4821      1.00000
      5       0.0746      1.00000
      6       0.9141      1.00000
      7       2.7910      0.15225
      8       2.9144     -0.03172
      9       3.7750     -0.00000
     10       4.8050     -0.00000
     11       6.1355     -0.00000
     12       6.4596     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7670      1.00000
      2      -2.7334      1.00000
      3      -1.4919      1.00000
      4      -1.4821      1.00000
      5       0.0746      1.00000
      6       0.9141      1.00000
      7       2.7911      0.15225
      8       2.9144     -0.03172
      9       3.7750     -0.00000
     10       4.8050     -0.00000
     11       6.1355     -0.00000
     12       6.4596     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0470      1.00000
      2      -1.7663      1.00000
      3      -0.0766      1.00000
      4      -0.0421      1.00000
      5      -0.0216      1.00000
      6       1.0622      1.00000
      7       1.3350      1.00000
      8       2.4411      1.03496
      9       3.5842     -0.00000
     10       3.8053     -0.00000
     11       5.8489     -0.00000
     12       6.0368     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0470      1.00000
      2      -1.7663      1.00000
      3      -0.0766      1.00000
      4      -0.0421      1.00000
      5      -0.0216      1.00000
      6       1.0622      1.00000
      7       1.3350      1.00000
      8       2.4411      1.03496
      9       3.5842     -0.00000
     10       3.8053     -0.00000
     11       5.8489     -0.00000
     12       6.0352     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0470      1.00000
      2      -1.7663      1.00000
      3      -0.0766      1.00000
      4      -0.0421      1.00000
      5      -0.0216      1.00000
      6       1.0622      1.00000
      7       1.3350      1.00000
      8       2.4411      1.03496
      9       3.5842     -0.00000
     10       3.8053     -0.00000
     11       5.8489     -0.00000
     12       6.0321     -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   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000  -0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 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   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
116.537 -62.235   0.000  -0.137  -0.000  -0.000  -0.010   0.000
-62.235  33.236  -0.000   0.066   0.000   0.000   0.006  -0.000
  0.000  -0.000   2.075   0.000  -0.000  -0.322   0.000   0.000
 -0.137   0.066   0.000   1.594   0.000  -0.000  -0.245  -0.000
 -0.000   0.000  -0.000   0.000   2.075   0.000  -0.000  -0.322
 -0.000   0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.010   0.006   0.000  -0.245  -0.000   0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.322  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    113.9454: real time    114.7961
    FORNL :  cpu time      0.3472: real time      0.3525
    FORCOR:  cpu time      1.8789: real time      1.8905
    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
 -----------------------------------------------------------------------------------------------
   -.839E-06 -.235E-05 0.151E+03   0.387E-13 0.262E-13 -.150E+03   0.170E-05 0.252E-05 -.920E+00
   -.655E-05 -.486E-05 0.506E+02   -.119E-12 -.696E-13 -.510E+02   0.773E-05 0.576E-05 0.360E+00
   -.654E-05 0.234E-05 -.504E+02   0.123E-12 0.700E-13 0.508E+02   0.853E-05 -.903E-06 -.389E+00
   -.150E-04 -.526E-05 -.151E+03   -.418E-13 -.217E-13 0.150E+03   0.151E-04 0.543E-05 0.936E+00
 -----------------------------------------------------------------------------------------------
   -.284E-04 -.951E-05 0.646E-02   0.721E-15 0.484E-14 -.284E-13   0.331E-04 0.128E-04 -.132E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001     -0.001379
      1.42873      0.82488      2.41086        -0.000000     -0.000000     -0.016587
      2.85746      1.64976      4.77921         0.000003      0.000002      0.004943
      0.00000      0.00000      7.18443        -0.000002     -0.000001      0.013023
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000004     -0.007411


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98411581 eV

  energy  without entropy=      -10.98731636  energy(sigma->0) =      -10.98518266
 
 d Force = 0.1787101E-02[ 0.778E-03, 0.280E-02]  d Energy = 0.1984389E-02-0.197E-03
 d Force = 0.1182210E+02[ 0.117E+02, 0.119E+02]  d Ewald  = 0.1182212E+02-0.205E-04


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


    POTLOK:  cpu time      1.8813: real time      1.8930


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.226E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  81.3077
 eigenvalue spectrum of G is 81.3077


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


    WAVPRE:  cpu time      0.0054: real time      0.0985
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0403: real time      0.0405
    POTLOK:  cpu time      1.8818: real time      1.8939
    EDDIAG:  cpu time    154.4093: real time    155.6994
    CHARGE:  cpu time      0.1557: real time      0.1571
 writing wavefunctions
     LOOP+:  cpu time   3247.8714: real time   3275.7313


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


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2349: real time      1.2409
    TRIAL :  cpu time    154.8918: real time    156.2177
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    156.9327: real time    158.2724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1224790E-01  (-0.7324532E-02)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0039721 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -476.58209051
  -exchange      EXHF   =        26.22470294
  -V(xc)+E(xc)   XCENC  =       -66.97993342
  PAW double counting   =     81658.32565214   -81577.54992415
  entropy T*S    EENTRO =         0.00433479
  eigenvalues    EBANDS =       -33.23014484
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97185832 eV

  energy without entropy =      -10.97619311  energy(sigma->0) =      -10.97330325
  exchange ACFDT corr.  =        -0.00014583  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6480
    SETDIJ:  cpu time      1.2344: real time      1.2401
    TRIAL :  cpu time    155.8903: real time    157.2399
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1570: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time    157.9266: real time    159.2892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5068177E-02  (-0.4374629E-02)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0039320 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -475.62188865
  -exchange      EXHF   =        26.21804970
  -V(xc)+E(xc)   XCENC  =       -66.98230101
  PAW double counting   =     81674.63687297   -81593.86094582
  entropy T*S    EENTRO =         0.00445305
  eigenvalues    EBANDS =       -34.18674563
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97692650 eV

  energy without entropy =      -10.98137954  energy(sigma->0) =      -10.97841085
  exchange ACFDT corr.  =        -0.00041739  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2312: real time      1.2369
    TRIAL :  cpu time    155.8273: real time    157.1587
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1562: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    157.8604: real time    159.2053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3182985E-02  (-0.2911869E-02)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0039020 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -474.98536829
  -exchange      EXHF   =        26.21268206
  -V(xc)+E(xc)   XCENC  =       -66.98422133
  PAW double counting   =     81704.99247752   -81624.21650284
  entropy T*S    EENTRO =         0.00447798
  eigenvalues    EBANDS =       -34.81932680
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98010948 eV

  energy without entropy =      -10.98458746  energy(sigma->0) =      -10.98160214
  exchange ACFDT corr.  =        -0.00006857  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6483
    SETDIJ:  cpu time      1.2354: real time      1.2414
    TRIAL :  cpu time    155.7386: real time    157.0738
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    157.7756: real time    159.1236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2070287E-02  (-0.1463187E-02)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0038805 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -475.05164356
  -exchange      EXHF   =        26.21155619
  -V(xc)+E(xc)   XCENC  =       -66.98467588
  PAW double counting   =     81749.53395786   -81668.75815199
  entropy T*S    EENTRO =         0.00446396
  eigenvalues    EBANDS =       -34.75339753
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98217977 eV

  energy without entropy =      -10.98664373  energy(sigma->0) =      -10.98366776
  exchange ACFDT corr.  =        -0.00002758  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2361: real time      1.2420
    TRIAL :  cpu time    155.7898: real time    157.1396
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.8277: real time    159.1907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1031477E-02  (-0.6719941E-03)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0038579 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -475.38551119
  -exchange      EXHF   =        26.21287621
  -V(xc)+E(xc)   XCENC  =       -66.98427366
  PAW double counting   =     81809.12896041   -81728.35344208
  entropy T*S    EENTRO =         0.00447505
  eigenvalues    EBANDS =       -34.42198204
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98321125 eV

  energy without entropy =      -10.98768630  energy(sigma->0) =      -10.98470293
  exchange ACFDT corr.  =        -0.00003206  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2342: real time      1.2398
    TRIAL :  cpu time    154.8096: real time    156.1633
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    156.8456: real time    158.2123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4451332E-03  (-0.3341319E-03)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0038303 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -475.55496237
  -exchange      EXHF   =        26.21410874
  -V(xc)+E(xc)   XCENC  =       -66.98387419
  PAW double counting   =     81882.65958430   -81801.88427014
  entropy T*S    EENTRO =         0.00452020
  eigenvalues    EBANDS =       -34.25441492
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98365638 eV

  energy without entropy =      -10.98817658  energy(sigma->0) =      -10.98516311
  exchange ACFDT corr.  =        -0.00002742  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6481
    SETDIJ:  cpu time      1.2369: real time      1.2429
    TRIAL :  cpu time    154.6952: real time    156.0362
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1567: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time    156.7339: real time    158.0886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2528994E-03  (-0.2055703E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0037998 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -475.50441750
  -exchange      EXHF   =        26.21436491
  -V(xc)+E(xc)   XCENC  =       -66.98379023
  PAW double counting   =     81962.66504296   -81881.88982289
  entropy T*S    EENTRO =         0.00457080
  eigenvalues    EBANDS =       -34.30550387
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98390928 eV

  energy without entropy =      -10.98848008  energy(sigma->0) =      -10.98543288
  exchange ACFDT corr.  =        -0.00002229  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6481
    SETDIJ:  cpu time      1.2376: real time      1.2435
    TRIAL :  cpu time    154.5537: real time    155.8794
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1561: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    156.5926: real time    157.9315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1422178E-03  (-0.1095910E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0037690 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -475.40420945
  -exchange      EXHF   =        26.21412952
  -V(xc)+E(xc)   XCENC  =       -66.98386337
  PAW double counting   =     82039.38625336   -81958.61102510
  entropy T*S    EENTRO =         0.00460562
  eigenvalues    EBANDS =       -34.40560440
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98405150 eV

  energy without entropy =      -10.98865711  energy(sigma->0) =      -10.98558670
  exchange ACFDT corr.  =         0.00000024  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6490
    SETDIJ:  cpu time      1.2384: real time      1.2445
    TRIAL :  cpu time    154.6324: real time    155.9838
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1556: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    156.6724: real time    158.0376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9123795E-04  (-0.9021778E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0037399 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -475.38086992
  -exchange      EXHF   =        26.21397741
  -V(xc)+E(xc)   XCENC  =       -66.98390598
  PAW double counting   =     82108.67453860   -82027.89935594
  entropy T*S    EENTRO =         0.00462697
  eigenvalues    EBANDS =       -34.42882968
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98414274 eV

  energy without entropy =      -10.98876970  energy(sigma->0) =      -10.98568506
  exchange ACFDT corr.  =         0.00001662  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6481
    SETDIJ:  cpu time      1.2401: real time      1.2461
    TRIAL :  cpu time    154.5171: real time    155.8623
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1564: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    156.5590: real time    157.9174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6991054E-04  (-0.4666544E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0037132 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -475.41884814
  -exchange      EXHF   =        26.21395449
  -V(xc)+E(xc)   XCENC  =       -66.98390661
  PAW double counting   =     82169.68140125   -82088.90616889
  entropy T*S    EENTRO =         0.00464621
  eigenvalues    EBANDS =       -34.39096886
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98421265 eV

  energy without entropy =      -10.98885886  energy(sigma->0) =      -10.98576138
  exchange ACFDT corr.  =         0.00002763  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6480
    SETDIJ:  cpu time      1.2400: real time      1.2460
    TRIAL :  cpu time    154.7484: real time    156.0954
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1561: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    156.7895: real time    158.1501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3563201E-04  (-0.2414156E-04)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0036910 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -475.44902188
  -exchange      EXHF   =        26.21390131
  -V(xc)+E(xc)   XCENC  =       -66.98392263
  PAW double counting   =     82224.40664782   -82143.63144012
  entropy T*S    EENTRO =         0.00466809
  eigenvalues    EBANDS =       -34.36075614
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98424828 eV

  energy without entropy =      -10.98891637  energy(sigma->0) =      -10.98580431
  exchange ACFDT corr.  =         0.00003744  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2383: real time      1.2443
    TRIAL :  cpu time    154.4733: real time    155.8171
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1560: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    156.5131: real time    157.8699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1844508E-04  (-0.1242811E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0036733 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -475.44252586
  -exchange      EXHF   =        26.21377076
  -V(xc)+E(xc)   XCENC  =       -66.98396934
  PAW double counting   =     82271.38522210   -82190.61002145
  entropy T*S    EENTRO =         0.00468951
  eigenvalues    EBANDS =       -34.36710818
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98426672 eV

  energy without entropy =      -10.98895623  energy(sigma->0) =      -10.98582989
  exchange ACFDT corr.  =         0.00004782  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2377: real time      1.2437
    TRIAL :  cpu time    154.6877: real time    156.0437
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    154.7104: real time    155.9963
    CHARGE:  cpu time      0.1559: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    311.4375: real time    314.0927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9571377E-05  (-0.6130232E-05)
 number of electron      12.0000000 magnetization       0.0000006
 augmentation part       -0.0036593 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       243.90626400
  -Hartree energ DENC   =      -475.41963947
  -exchange      EXHF   =        26.21358498
  -V(xc)+E(xc)   XCENC  =       -66.98401929
  PAW double counting   =     82310.45294479   -82229.67774760
  entropy T*S    EENTRO =         0.00470655
  eigenvalues    EBANDS =       -34.38983878
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98427629 eV

  energy without entropy =      -10.98898285  energy(sigma->0) =      -10.98584515
  exchange ACFDT corr.  =         0.00005764  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9443


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5050       2 -70.4475       3 -70.4503       4 -70.5069
 
 
 
 E-fermi :   2.6860     XC(G=0):  -4.8221     alpha+bet : -8.1680

 Fermi energy:         2.6860389452

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2035      1.00000
      2      -9.9244      1.00000
      3      -8.0511      1.00000
      4      -5.4411      1.00000
      5      -2.0306      1.00000
      6       1.6587      1.00000
      7       4.4073     -0.00000
      8       6.4987     -0.00000
      9       6.5862     -0.00000
     10      10.7012      0.00000
     11      10.8549      0.00000
     12      15.6915      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9025      1.00000
      2      -9.6222      1.00000
      3      -7.7464      1.00000
      4      -5.1298      1.00000
      5      -1.7236      1.00000
      6       1.9685      1.00000
      7       4.6665     -0.00000
      8       6.7499     -0.00000
      9       6.8325     -0.00000
     10      10.8728      0.00000
     11      11.0695      0.00000
     12      12.0845      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9025      1.00000
      2      -9.6222      1.00000
      3      -7.7464      1.00000
      4      -5.1298      1.00000
      5      -1.7236      1.00000
      6       1.9685      1.00000
      7       4.6665     -0.00000
      8       6.7499     -0.00000
      9       6.8325     -0.00000
     10      10.8728      0.00000
     11      11.0695      0.00000
     12      12.0845      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9025      1.00000
      2      -9.6222      1.00000
      3      -7.7464      1.00000
      4      -5.1298      1.00000
      5      -1.7236      1.00000
      6       1.9685      1.00000
      7       4.6665     -0.00000
      8       6.7499     -0.00000
      9       6.8325     -0.00000
     10      10.8728      0.00000
     11      11.0695      0.00000
     12      12.0845      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9989      1.00000
      2      -8.7153      1.00000
      3      -6.8321      1.00000
      4      -4.1991      1.00000
      5      -0.8084      1.00000
      6       2.8517      0.00019
      7       5.4125     -0.00000
      8       7.2707     -0.00000
      9       7.5319     -0.00000
     10       8.1161     -0.00000
     11       8.8611      0.00000
     12      10.4238      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9989      1.00000
      2      -8.7153      1.00000
      3      -6.8321      1.00000
      4      -4.1991      1.00000
      5      -0.8084      1.00000
      6       2.8517      0.00019
      7       5.4125     -0.00000
      8       7.2707     -0.00000
      9       7.5319     -0.00000
     10       8.1161     -0.00000
     11       8.8611      0.00000
     12      10.4238      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9989      1.00000
      2      -8.7153      1.00000
      3      -6.8321      1.00000
      4      -4.1991      1.00000
      5      -0.8084      1.00000
      6       2.8517      0.00019
      7       5.4125     -0.00000
      8       7.2707     -0.00000
      9       7.5319     -0.00000
     10       8.1161     -0.00000
     11       8.8611      0.00000
     12      10.4238      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4906      1.00000
      2      -7.2010      1.00000
      3      -5.3072      1.00000
      4      -2.6622      1.00000
      5       0.6704      1.00000
      6       3.3686     -0.00001
      7       4.4437     -0.00000
      8       4.9736     -0.00000
      9       6.4539     -0.00000
     10       6.8951     -0.00000
     11       8.6106      0.00000
     12       8.9206      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4906      1.00000
      2      -7.2010      1.00000
      3      -5.3072      1.00000
      4      -2.6622      1.00000
      5       0.6704      1.00000
      6       3.3686     -0.00001
      7       4.4437     -0.00000
      8       4.9736     -0.00000
      9       6.4539     -0.00000
     10       6.8951     -0.00000
     11       8.6102      0.00000
     12       8.9456      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4906      1.00000
      2      -7.2010      1.00000
      3      -5.3072      1.00000
      4      -2.6622      1.00000
      5       0.6704      1.00000
      6       3.3686     -0.00001
      7       4.4437     -0.00000
      8       4.9736     -0.00000
      9       6.4539     -0.00000
     10       6.8951     -0.00000
     11       8.6103      0.00000
     12       8.9426      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3721      1.00000
      2      -5.0752      1.00000
      3      -3.1822      1.00000
      4      -0.7611      1.00000
      5      -0.1804      1.00000
      6       1.1326      1.00000
      7       2.8547     -0.00118
      8       3.0465     -0.01409
      9       5.4027     -0.00000
     10       6.2851     -0.00000
     11       8.1956      0.00000
     12       8.6634      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3721      1.00000
      2      -5.0752      1.00000
      3      -3.1822      1.00000
      4      -0.7611      1.00000
      5      -0.1804      1.00000
      6       1.1326      1.00000
      7       2.8547     -0.00117
      8       3.0465     -0.01408
      9       5.4027     -0.00000
     10       6.2851     -0.00000
     11       8.1956      0.00000
     12       8.6639      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3721      1.00000
      2      -5.0752      1.00000
      3      -3.1822      1.00000
      4      -0.7611      1.00000
      5      -0.1804      1.00000
      6       1.1326      1.00000
      7       2.8547     -0.00118
      8       3.0465     -0.01409
      9       5.4027     -0.00000
     10       6.2851     -0.00000
     11       8.1956      0.00000
     12       8.6633      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6568      1.00000
      2      -3.6294      1.00000
      3      -2.3907      1.00000
      4      -2.3551      1.00000
      5      -0.7802      1.00000
      6       0.0376      1.00000
      7       2.2429      1.00383
      8       2.4692      1.03130
      9       5.2354     -0.00000
     10       5.5826     -0.00000
     11       8.2200      0.00000
     12       8.8939      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6568      1.00000
      2      -3.6294      1.00000
      3      -2.3907      1.00000
      4      -2.3551      1.00000
      5      -0.7802      1.00000
      6       0.0376      1.00000
      7       2.2429      1.00383
      8       2.4692      1.03130
      9       5.2354     -0.00000
     10       5.5826     -0.00000
     11       8.2200      0.00000
     12       8.8935      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6568      1.00000
      2      -3.6294      1.00000
      3      -2.3907      1.00000
      4      -2.3551      1.00000
      5      -0.7802      1.00000
      6       0.0376      1.00000
      7       2.2429      1.00383
      8       2.4692      1.03130
      9       5.2354     -0.00000
     10       5.5826     -0.00000
     11       8.2200      0.00000
     12       8.8934      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3002      1.00000
      2      -9.0177      1.00000
      3      -7.1370      1.00000
      4      -4.5087      1.00000
      5      -1.1124      1.00000
      6       2.5661      0.91371
      7       5.1744     -0.00000
      8       7.2343     -0.00000
      9       7.3037     -0.00000
     10      10.0678      0.00000
     11      10.0805      0.00000
     12      10.9434      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.3002      1.00000
      2      -9.0177      1.00000
      3      -7.1370      1.00000
      4      -4.5087      1.00000
      5      -1.1124      1.00000
      6       2.5661      0.91372
      7       5.1744     -0.00000
      8       7.2343     -0.00000
      9       7.3037     -0.00000
     10      10.0679      0.00000
     11      10.0804      0.00000
     12      10.9094      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3002      1.00000
      2      -9.0177      1.00000
      3      -7.1370      1.00000
      4      -4.5087      1.00000
      5      -1.1124      1.00000
      6       2.5661      0.91372
      7       5.1744     -0.00000
      8       7.2343     -0.00000
      9       7.3037     -0.00000
     10      10.0679      0.00000
     11      10.0804      0.00000
     12      10.9096      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0942      1.00000
      2      -7.8072      1.00000
      3      -5.9172      1.00000
      4      -3.2731      1.00000
      5       0.0936      1.00000
      6       3.6463     -0.00000
      7       5.6875     -0.00000
      8       6.3976     -0.00000
      9       7.0099     -0.00000
     10       8.0544     -0.00000
     11       8.3728      0.00000
     12       8.5895      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0942      1.00000
      2      -7.8072      1.00000
      3      -5.9172      1.00000
      4      -3.2731      1.00000
      5       0.0936      1.00000
      6       3.6463     -0.00000
      7       5.6875     -0.00000
      8       6.3976     -0.00000
      9       7.0099     -0.00000
     10       8.0544     -0.00000
     11       8.3728      0.00000
     12       8.5895      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0942      1.00000
      2      -7.8072      1.00000
      3      -5.9172      1.00000
      4      -3.2731      1.00000
      5       0.0936      1.00000
      6       3.6463     -0.00000
      7       5.6875     -0.00000
      8       6.3976     -0.00000
      9       7.0099     -0.00000
     10       8.0544     -0.00000
     11       8.3728      0.00000
     12       8.5895      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0942      1.00000
      2      -7.8072      1.00000
      3      -5.9172      1.00000
      4      -3.2731      1.00000
      5       0.0936      1.00000
      6       3.6463     -0.00000
      7       5.6875     -0.00000
      8       6.3976     -0.00000
      9       7.0099     -0.00000
     10       8.0544     -0.00000
     11       8.3728      0.00000
     12       8.5895      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0942      1.00000
      2      -7.8072      1.00000
      3      -5.9172      1.00000
      4      -3.2731      1.00000
      5       0.0936      1.00000
      6       3.6463     -0.00000
      7       5.6875     -0.00000
      8       6.3976     -0.00000
      9       7.0099     -0.00000
     10       8.0544     -0.00000
     11       8.3728      0.00000
     12       8.5895      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0942      1.00000
      2      -7.8072      1.00000
      3      -5.9172      1.00000
      4      -3.2731      1.00000
      5       0.0936      1.00000
      6       3.6463     -0.00000
      7       5.6875     -0.00000
      8       6.3976     -0.00000
      9       7.0099     -0.00000
     10       8.0544     -0.00000
     11       8.3728      0.00000
     12       8.5895      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2803      1.00000
      2      -5.9870      1.00000
      3      -4.0887      1.00000
      4      -1.4596      1.00000
      5       1.4510      1.00000
      6       2.1835      1.00113
      7       3.2141     -0.00059
      8       4.9106     -0.00000
      9       5.4337     -0.00000
     10       7.0936     -0.00000
     11       7.4182     -0.00000
     12       8.0007     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2803      1.00000
      2      -5.9870      1.00000
      3      -4.0887      1.00000
      4      -1.4596      1.00000
      5       1.4510      1.00000
      6       2.1835      1.00113
      7       3.2141     -0.00059
      8       4.9106     -0.00000
      9       5.4337     -0.00000
     10       7.0936     -0.00000
     11       7.4182     -0.00000
     12       8.0007     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2803      1.00000
      2      -5.9870      1.00000
      3      -4.0887      1.00000
      4      -1.4596      1.00000
      5       1.4510      1.00000
      6       2.1835      1.00113
      7       3.2141     -0.00059
      8       4.9106     -0.00000
      9       5.4337     -0.00000
     10       7.0936     -0.00000
     11       7.4182     -0.00000
     12       8.0007     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2803      1.00000
      2      -5.9870      1.00000
      3      -4.0887      1.00000
      4      -1.4596      1.00000
      5       1.4510      1.00000
      6       2.1835      1.00113
      7       3.2141     -0.00059
      8       4.9106     -0.00000
      9       5.4337     -0.00000
     10       7.0936     -0.00000
     11       7.4182     -0.00000
     12       8.0007     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2803      1.00000
      2      -5.9870      1.00000
      3      -4.0887      1.00000
      4      -1.4596      1.00000
      5       1.4510      1.00000
      6       2.1835      1.00113
      7       3.2141     -0.00059
      8       4.9106     -0.00000
      9       5.4337     -0.00000
     10       7.0936     -0.00000
     11       7.4182     -0.00000
     12       8.0007     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2803      1.00000
      2      -5.9870      1.00000
      3      -4.0887      1.00000
      4      -1.4596      1.00000
      5       1.4510      1.00000
      6       2.1835      1.00113
      7       3.2141     -0.00059
      8       4.9106     -0.00000
      9       5.4337     -0.00000
     10       7.0936     -0.00000
     11       7.4182     -0.00000
     12       8.0007     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8530      1.00000
      2      -3.5602      1.00000
      3      -1.8406      1.00000
      4      -1.7270      1.00000
      5      -0.5448      1.00000
      6       1.0126      1.00000
      7       1.6913      1.00000
      8       4.0066     -0.00000
      9       4.2933     -0.00000
     10       6.6881     -0.00000
     11       6.9876     -0.00000
     12       7.7480     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8530      1.00000
      2      -3.5602      1.00000
      3      -1.8406      1.00000
      4      -1.7270      1.00000
      5      -0.5448      1.00000
      6       1.0125      1.00000
      7       1.6913      1.00000
      8       4.0066     -0.00000
      9       4.2933     -0.00000
     10       6.6881     -0.00000
     11       6.9876     -0.00000
     12       7.7480     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8530      1.00000
      2      -3.5602      1.00000
      3      -1.8406      1.00000
      4      -1.7270      1.00000
      5      -0.5448      1.00000
      6       1.0125      1.00000
      7       1.6913      1.00000
      8       4.0066     -0.00000
      9       4.2933     -0.00000
     10       6.6881     -0.00000
     11       6.9876     -0.00000
     12       7.7480     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8530      1.00000
      2      -3.5602      1.00000
      3      -1.8406      1.00000
      4      -1.7270      1.00000
      5      -0.5448      1.00000
      6       1.0125      1.00000
      7       1.6913      1.00000
      8       4.0066     -0.00000
      9       4.2933     -0.00000
     10       6.6881     -0.00000
     11       6.9876     -0.00000
     12       7.7480     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8530      1.00000
      2      -3.5602      1.00000
      3      -1.8406      1.00000
      4      -1.7270      1.00000
      5      -0.5448      1.00000
      6       1.0125      1.00000
      7       1.6913      1.00000
      8       4.0066     -0.00000
      9       4.2933     -0.00000
     10       6.6881     -0.00000
     11       6.9876     -0.00000
     12       7.7480     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8530      1.00000
      2      -3.5602      1.00000
      3      -1.8406      1.00000
      4      -1.7270      1.00000
      5      -0.5448      1.00000
      6       1.0125      1.00000
      7       1.6913      1.00000
      8       4.0066     -0.00000
      9       4.2933     -0.00000
     10       6.6881     -0.00000
     11       6.9876     -0.00000
     12       7.7480     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5824      1.00000
      2      -6.2909      1.00000
      3      -4.3926      1.00000
      4      -1.7481      1.00000
      5       1.5301      1.00000
      6       4.0926     -0.00000
      7       4.4044     -0.00000
      8       5.3005     -0.00000
      9       5.5999     -0.00000
     10       5.9188     -0.00000
     11       7.1004     -0.00000
     12       7.3503     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5824      1.00000
      2      -6.2909      1.00000
      3      -4.3926      1.00000
      4      -1.7481      1.00000
      5       1.5301      1.00000
      6       4.0926     -0.00000
      7       4.4044     -0.00000
      8       5.3005     -0.00000
      9       5.5999     -0.00000
     10       5.9188     -0.00000
     11       7.1004     -0.00000
     12       7.3503     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5824      1.00000
      2      -6.2909      1.00000
      3      -4.3926      1.00000
      4      -1.7481      1.00000
      5       1.5301      1.00000
      6       4.0926     -0.00000
      7       4.4044     -0.00000
      8       5.3005     -0.00000
      9       5.5999     -0.00000
     10       5.9188     -0.00000
     11       7.1004     -0.00000
     12       7.3503     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4571      1.00000
      2      -4.1652      1.00000
      3      -2.2774      1.00000
      4       0.1158      1.00000
      5       0.7165      1.00000
      6       1.9755      1.00000
      7       3.2741     -0.00013
      8       3.7233     -0.00000
      9       3.9963     -0.00000
     10       4.8895     -0.00000
     11       6.2835     -0.00000
     12       6.8512     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4571      1.00000
      2      -4.1652      1.00000
      3      -2.2774      1.00000
      4       0.1158      1.00000
      5       0.7165      1.00000
      6       1.9755      1.00000
      7       3.2741     -0.00013
      8       3.7233     -0.00000
      9       3.9963     -0.00000
     10       4.8895     -0.00000
     11       6.2835     -0.00000
     12       6.8512     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4571      1.00000
      2      -4.1652      1.00000
      3      -2.2774      1.00000
      4       0.1158      1.00000
      5       0.7165      1.00000
      6       1.9755      1.00000
      7       3.2741     -0.00013
      8       3.7233     -0.00000
      9       3.9963     -0.00000
     10       4.8895     -0.00000
     11       6.2835     -0.00000
     12       6.8512     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4571      1.00000
      2      -4.1652      1.00000
      3      -2.2774      1.00000
      4       0.1158      1.00000
      5       0.7165      1.00000
      6       1.9755      1.00000
      7       3.2741     -0.00013
      8       3.7233     -0.00000
      9       3.9963     -0.00000
     10       4.8895     -0.00000
     11       6.2835     -0.00000
     12       6.8512     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4571      1.00000
      2      -4.1652      1.00000
      3      -2.2774      1.00000
      4       0.1158      1.00000
      5       0.7165      1.00000
      6       1.9755      1.00000
      7       3.2741     -0.00013
      8       3.7233     -0.00000
      9       3.9963     -0.00000
     10       4.8895     -0.00000
     11       6.2835     -0.00000
     12       6.8512     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4571      1.00000
      2      -4.1652      1.00000
      3      -2.2774      1.00000
      4       0.1158      1.00000
      5       0.7165      1.00000
      6       1.9755      1.00000
      7       3.2741     -0.00013
      8       3.7233     -0.00000
      9       3.9963     -0.00000
     10       4.8895     -0.00000
     11       6.2835     -0.00000
     12       6.8512     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7419      1.00000
      2      -2.7066      1.00000
      3      -1.4822      1.00000
      4      -1.4712      1.00000
      5       0.0842      1.00000
      6       0.9193      1.00000
      7       2.8051      0.08005
      8       2.9044     -0.03248
      9       3.7694     -0.00000
     10       4.8082     -0.00000
     11       6.1339     -0.00000
     12       6.4651     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7419      1.00000
      2      -2.7066      1.00000
      3      -1.4822      1.00000
      4      -1.4712      1.00000
      5       0.0842      1.00000
      6       0.9193      1.00000
      7       2.8051      0.08004
      8       2.9044     -0.03248
      9       3.7694     -0.00000
     10       4.8082     -0.00000
     11       6.1339     -0.00000
     12       6.4651     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7419      1.00000
      2      -2.7066      1.00000
      3      -1.4822      1.00000
      4      -1.4712      1.00000
      5       0.0842      1.00000
      6       0.9193      1.00000
      7       2.8051      0.08004
      8       2.9044     -0.03248
      9       3.7694     -0.00000
     10       4.8082     -0.00000
     11       6.1339     -0.00000
     12       6.4651     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0209      1.00000
      2      -1.7560      1.00000
      3      -0.0542      1.00000
      4      -0.0149      1.00000
      5      -0.0056      1.00000
      6       1.0709      1.00000
      7       1.3424      1.00000
      8       2.4439      1.03540
      9       3.5738     -0.00000
     10       3.8092     -0.00000
     11       5.8331     -0.00000
     12       6.0197     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0209      1.00000
      2      -1.7560      1.00000
      3      -0.0542      1.00000
      4      -0.0149      1.00000
      5      -0.0056      1.00000
      6       1.0709      1.00000
      7       1.3424      1.00000
      8       2.4439      1.03540
      9       3.5738     -0.00000
     10       3.8092     -0.00000
     11       5.8332     -0.00000
     12       6.0284     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0209      1.00000
      2      -1.7560      1.00000
      3      -0.0542      1.00000
      4      -0.0149      1.00000
      5      -0.0056      1.00000
      6       1.0709      1.00000
      7       1.3424      1.00000
      8       2.4439      1.03540
      9       3.5738     -0.00000
     10       3.8092     -0.00000
     11       5.8334     -0.00000
     12       6.0193     -0.00000
 Fermi energy:         2.6860389452

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2035      1.00000
      2      -9.9244      1.00000
      3      -8.0511      1.00000
      4      -5.4411      1.00000
      5      -2.0306      1.00000
      6       1.6587      1.00000
      7       4.4073     -0.00000
      8       6.4987     -0.00000
      9       6.5862     -0.00000
     10      10.7012      0.00000
     11      10.8549      0.00000
     12      15.7081      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9025      1.00000
      2      -9.6222      1.00000
      3      -7.7464      1.00000
      4      -5.1298      1.00000
      5      -1.7236      1.00000
      6       1.9685      1.00000
      7       4.6666     -0.00000
      8       6.7499     -0.00000
      9       6.8325     -0.00000
     10      10.8728      0.00000
     11      11.0695      0.00000
     12      12.0845      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9025      1.00000
      2      -9.6222      1.00000
      3      -7.7464      1.00000
      4      -5.1298      1.00000
      5      -1.7236      1.00000
      6       1.9685      1.00000
      7       4.6666     -0.00000
      8       6.7499     -0.00000
      9       6.8325     -0.00000
     10      10.8728      0.00000
     11      11.0695      0.00000
     12      12.0845      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9025      1.00000
      2      -9.6222      1.00000
      3      -7.7464      1.00000
      4      -5.1298      1.00000
      5      -1.7236      1.00000
      6       1.9685      1.00000
      7       4.6666     -0.00000
      8       6.7499     -0.00000
      9       6.8325     -0.00000
     10      10.8728      0.00000
     11      11.0695      0.00000
     12      12.0845      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9989      1.00000
      2      -8.7153      1.00000
      3      -6.8321      1.00000
      4      -4.1991      1.00000
      5      -0.8084      1.00000
      6       2.8517      0.00018
      7       5.4125     -0.00000
      8       7.2707     -0.00000
      9       7.5319     -0.00000
     10       8.1161     -0.00000
     11       8.8611      0.00000
     12      10.4238      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9989      1.00000
      2      -8.7153      1.00000
      3      -6.8321      1.00000
      4      -4.1991      1.00000
      5      -0.8084      1.00000
      6       2.8517      0.00018
      7       5.4125     -0.00000
      8       7.2707     -0.00000
      9       7.5319     -0.00000
     10       8.1161     -0.00000
     11       8.8611      0.00000
     12      10.4238      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9989      1.00000
      2      -8.7153      1.00000
      3      -6.8321      1.00000
      4      -4.1991      1.00000
      5      -0.8084      1.00000
      6       2.8517      0.00018
      7       5.4125     -0.00000
      8       7.2707     -0.00000
      9       7.5319     -0.00000
     10       8.1161     -0.00000
     11       8.8611      0.00000
     12      10.4238      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4906      1.00000
      2      -7.2010      1.00000
      3      -5.3072      1.00000
      4      -2.6622      1.00000
      5       0.6704      1.00000
      6       3.3686     -0.00001
      7       4.4437     -0.00000
      8       4.9736     -0.00000
      9       6.4539     -0.00000
     10       6.8951     -0.00000
     11       8.6125      0.00000
     12       8.9603      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4906      1.00000
      2      -7.2010      1.00000
      3      -5.3072      1.00000
      4      -2.6622      1.00000
      5       0.6704      1.00000
      6       3.3686     -0.00001
      7       4.4437     -0.00000
      8       4.9736     -0.00000
      9       6.4539     -0.00000
     10       6.8951     -0.00000
     11       8.6113      0.00000
     12       8.9860      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4906      1.00000
      2      -7.2010      1.00000
      3      -5.3072      1.00000
      4      -2.6622      1.00000
      5       0.6704      1.00000
      6       3.3686     -0.00001
      7       4.4437     -0.00000
      8       4.9736     -0.00000
      9       6.4539     -0.00000
     10       6.8951     -0.00000
     11       8.6107      0.00000
     12       8.9768      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3721      1.00000
      2      -5.0752      1.00000
      3      -3.1822      1.00000
      4      -0.7611      1.00000
      5      -0.1804      1.00000
      6       1.1326      1.00000
      7       2.8547     -0.00118
      8       3.0465     -0.01409
      9       5.4027     -0.00000
     10       6.2851     -0.00000
     11       8.1956      0.00000
     12       8.6633      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3721      1.00000
      2      -5.0752      1.00000
      3      -3.1822      1.00000
      4      -0.7611      1.00000
      5      -0.1804      1.00000
      6       1.1326      1.00000
      7       2.8547     -0.00118
      8       3.0465     -0.01409
      9       5.4027     -0.00000
     10       6.2851     -0.00000
     11       8.1956      0.00000
     12       8.6633      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3721      1.00000
      2      -5.0752      1.00000
      3      -3.1822      1.00000
      4      -0.7611      1.00000
      5      -0.1804      1.00000
      6       1.1326      1.00000
      7       2.8547     -0.00117
      8       3.0465     -0.01409
      9       5.4027     -0.00000
     10       6.2851     -0.00000
     11       8.1956      0.00000
     12       8.6633      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6568      1.00000
      2      -3.6294      1.00000
      3      -2.3907      1.00000
      4      -2.3551      1.00000
      5      -0.7802      1.00000
      6       0.0376      1.00000
      7       2.2429      1.00383
      8       2.4692      1.03130
      9       5.2354     -0.00000
     10       5.5826     -0.00000
     11       8.2200      0.00000
     12       8.8934      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6568      1.00000
      2      -3.6294      1.00000
      3      -2.3907      1.00000
      4      -2.3551      1.00000
      5      -0.7802      1.00000
      6       0.0376      1.00000
      7       2.2429      1.00383
      8       2.4692      1.03130
      9       5.2354     -0.00000
     10       5.5826     -0.00000
     11       8.2200      0.00000
     12       8.8935      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6568      1.00000
      2      -3.6294      1.00000
      3      -2.3907      1.00000
      4      -2.3551      1.00000
      5      -0.7802      1.00000
      6       0.0376      1.00000
      7       2.2429      1.00383
      8       2.4692      1.03130
      9       5.2354     -0.00000
     10       5.5826     -0.00000
     11       8.2200      0.00000
     12       8.8935      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3002      1.00000
      2      -9.0177      1.00000
      3      -7.1370      1.00000
      4      -4.5087      1.00000
      5      -1.1124      1.00000
      6       2.5661      0.91370
      7       5.1744     -0.00000
      8       7.2343     -0.00000
      9       7.3037     -0.00000
     10      10.0679      0.00000
     11      10.0804      0.00000
     12      10.9062      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.3002      1.00000
      2      -9.0177      1.00000
      3      -7.1370      1.00000
      4      -4.5087      1.00000
      5      -1.1124      1.00000
      6       2.5661      0.91369
      7       5.1744     -0.00000
      8       7.2343     -0.00000
      9       7.3037     -0.00000
     10      10.0679      0.00000
     11      10.0804      0.00000
     12      10.9046      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.3002      1.00000
      2      -9.0177      1.00000
      3      -7.1370      1.00000
      4      -4.5087      1.00000
      5      -1.1124      1.00000
      6       2.5661      0.91370
      7       5.1744     -0.00000
      8       7.2343     -0.00000
      9       7.3037     -0.00000
     10      10.0679      0.00000
     11      10.0804      0.00000
     12      10.9022      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0942      1.00000
      2      -7.8072      1.00000
      3      -5.9172      1.00000
      4      -3.2731      1.00000
      5       0.0936      1.00000
      6       3.6463     -0.00000
      7       5.6875     -0.00000
      8       6.3976     -0.00000
      9       7.0099     -0.00000
     10       8.0544     -0.00000
     11       8.3729      0.00000
     12       8.5896      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0942      1.00000
      2      -7.8072      1.00000
      3      -5.9172      1.00000
      4      -3.2731      1.00000
      5       0.0936      1.00000
      6       3.6463     -0.00000
      7       5.6875     -0.00000
      8       6.3976     -0.00000
      9       7.0099     -0.00000
     10       8.0544     -0.00000
     11       8.3729      0.00000
     12       8.5896      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0942      1.00000
      2      -7.8072      1.00000
      3      -5.9172      1.00000
      4      -3.2731      1.00000
      5       0.0936      1.00000
      6       3.6463     -0.00000
      7       5.6875     -0.00000
      8       6.3976     -0.00000
      9       7.0099     -0.00000
     10       8.0544     -0.00000
     11       8.3729      0.00000
     12       8.5896      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0942      1.00000
      2      -7.8072      1.00000
      3      -5.9172      1.00000
      4      -3.2731      1.00000
      5       0.0936      1.00000
      6       3.6463     -0.00000
      7       5.6875     -0.00000
      8       6.3976     -0.00000
      9       7.0099     -0.00000
     10       8.0544     -0.00000
     11       8.3729      0.00000
     12       8.5896      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0942      1.00000
      2      -7.8072      1.00000
      3      -5.9172      1.00000
      4      -3.2731      1.00000
      5       0.0936      1.00000
      6       3.6463     -0.00000
      7       5.6875     -0.00000
      8       6.3976     -0.00000
      9       7.0099     -0.00000
     10       8.0544     -0.00000
     11       8.3729      0.00000
     12       8.5896      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0942      1.00000
      2      -7.8072      1.00000
      3      -5.9172      1.00000
      4      -3.2731      1.00000
      5       0.0936      1.00000
      6       3.6463     -0.00000
      7       5.6875     -0.00000
      8       6.3976     -0.00000
      9       7.0099     -0.00000
     10       8.0544     -0.00000
     11       8.3729      0.00000
     12       8.5896      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2803      1.00000
      2      -5.9870      1.00000
      3      -4.0887      1.00000
      4      -1.4596      1.00000
      5       1.4510      1.00000
      6       2.1835      1.00113
      7       3.2141     -0.00059
      8       4.9106     -0.00000
      9       5.4337     -0.00000
     10       7.0936     -0.00000
     11       7.4182     -0.00000
     12       8.0007     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2803      1.00000
      2      -5.9870      1.00000
      3      -4.0887      1.00000
      4      -1.4596      1.00000
      5       1.4510      1.00000
      6       2.1835      1.00113
      7       3.2141     -0.00059
      8       4.9106     -0.00000
      9       5.4337     -0.00000
     10       7.0936     -0.00000
     11       7.4182     -0.00000
     12       8.0007     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2803      1.00000
      2      -5.9870      1.00000
      3      -4.0887      1.00000
      4      -1.4596      1.00000
      5       1.4510      1.00000
      6       2.1835      1.00113
      7       3.2141     -0.00059
      8       4.9106     -0.00000
      9       5.4337     -0.00000
     10       7.0936     -0.00000
     11       7.4182     -0.00000
     12       8.0007     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2803      1.00000
      2      -5.9870      1.00000
      3      -4.0887      1.00000
      4      -1.4596      1.00000
      5       1.4510      1.00000
      6       2.1835      1.00113
      7       3.2141     -0.00059
      8       4.9106     -0.00000
      9       5.4337     -0.00000
     10       7.0936     -0.00000
     11       7.4182     -0.00000
     12       8.0007     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2803      1.00000
      2      -5.9870      1.00000
      3      -4.0887      1.00000
      4      -1.4596      1.00000
      5       1.4510      1.00000
      6       2.1835      1.00113
      7       3.2141     -0.00059
      8       4.9106     -0.00000
      9       5.4337     -0.00000
     10       7.0936     -0.00000
     11       7.4182     -0.00000
     12       8.0007     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2803      1.00000
      2      -5.9870      1.00000
      3      -4.0887      1.00000
      4      -1.4596      1.00000
      5       1.4510      1.00000
      6       2.1835      1.00113
      7       3.2141     -0.00059
      8       4.9106     -0.00000
      9       5.4337     -0.00000
     10       7.0936     -0.00000
     11       7.4182     -0.00000
     12       8.0007     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8530      1.00000
      2      -3.5602      1.00000
      3      -1.8406      1.00000
      4      -1.7270      1.00000
      5      -0.5448      1.00000
      6       1.0126      1.00000
      7       1.6913      1.00000
      8       4.0066     -0.00000
      9       4.2933     -0.00000
     10       6.6881     -0.00000
     11       6.9876     -0.00000
     12       7.7480     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8530      1.00000
      2      -3.5602      1.00000
      3      -1.8406      1.00000
      4      -1.7270      1.00000
      5      -0.5448      1.00000
      6       1.0126      1.00000
      7       1.6913      1.00000
      8       4.0066     -0.00000
      9       4.2933     -0.00000
     10       6.6881     -0.00000
     11       6.9876     -0.00000
     12       7.7480     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8530      1.00000
      2      -3.5602      1.00000
      3      -1.8406      1.00000
      4      -1.7270      1.00000
      5      -0.5448      1.00000
      6       1.0126      1.00000
      7       1.6913      1.00000
      8       4.0066     -0.00000
      9       4.2933     -0.00000
     10       6.6881     -0.00000
     11       6.9876     -0.00000
     12       7.7480     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8530      1.00000
      2      -3.5602      1.00000
      3      -1.8406      1.00000
      4      -1.7270      1.00000
      5      -0.5448      1.00000
      6       1.0126      1.00000
      7       1.6913      1.00000
      8       4.0066     -0.00000
      9       4.2933     -0.00000
     10       6.6881     -0.00000
     11       6.9876     -0.00000
     12       7.7480     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8530      1.00000
      2      -3.5602      1.00000
      3      -1.8406      1.00000
      4      -1.7270      1.00000
      5      -0.5448      1.00000
      6       1.0126      1.00000
      7       1.6913      1.00000
      8       4.0066     -0.00000
      9       4.2933     -0.00000
     10       6.6881     -0.00000
     11       6.9876     -0.00000
     12       7.7480     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8530      1.00000
      2      -3.5602      1.00000
      3      -1.8406      1.00000
      4      -1.7270      1.00000
      5      -0.5448      1.00000
      6       1.0126      1.00000
      7       1.6913      1.00000
      8       4.0066     -0.00000
      9       4.2933     -0.00000
     10       6.6881     -0.00000
     11       6.9876     -0.00000
     12       7.7480     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5824      1.00000
      2      -6.2909      1.00000
      3      -4.3926      1.00000
      4      -1.7481      1.00000
      5       1.5301      1.00000
      6       4.0926     -0.00000
      7       4.4044     -0.00000
      8       5.3005     -0.00000
      9       5.5999     -0.00000
     10       5.9188     -0.00000
     11       7.1004     -0.00000
     12       7.3503     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5824      1.00000
      2      -6.2909      1.00000
      3      -4.3926      1.00000
      4      -1.7481      1.00000
      5       1.5301      1.00000
      6       4.0926     -0.00000
      7       4.4044     -0.00000
      8       5.3005     -0.00000
      9       5.5999     -0.00000
     10       5.9188     -0.00000
     11       7.1004     -0.00000
     12       7.3503     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5824      1.00000
      2      -6.2909      1.00000
      3      -4.3926      1.00000
      4      -1.7481      1.00000
      5       1.5301      1.00000
      6       4.0926     -0.00000
      7       4.4044     -0.00000
      8       5.3005     -0.00000
      9       5.5999     -0.00000
     10       5.9188     -0.00000
     11       7.1004     -0.00000
     12       7.3503     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4571      1.00000
      2      -4.1652      1.00000
      3      -2.2774      1.00000
      4       0.1158      1.00000
      5       0.7165      1.00000
      6       1.9755      1.00000
      7       3.2741     -0.00013
      8       3.7233     -0.00000
      9       3.9963     -0.00000
     10       4.8895     -0.00000
     11       6.2835     -0.00000
     12       6.8512     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4571      1.00000
      2      -4.1652      1.00000
      3      -2.2774      1.00000
      4       0.1158      1.00000
      5       0.7165      1.00000
      6       1.9755      1.00000
      7       3.2741     -0.00013
      8       3.7233     -0.00000
      9       3.9963     -0.00000
     10       4.8895     -0.00000
     11       6.2835     -0.00000
     12       6.8512     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4571      1.00000
      2      -4.1652      1.00000
      3      -2.2774      1.00000
      4       0.1158      1.00000
      5       0.7165      1.00000
      6       1.9755      1.00000
      7       3.2741     -0.00013
      8       3.7233     -0.00000
      9       3.9963     -0.00000
     10       4.8895     -0.00000
     11       6.2835     -0.00000
     12       6.8512     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4571      1.00000
      2      -4.1652      1.00000
      3      -2.2774      1.00000
      4       0.1158      1.00000
      5       0.7165      1.00000
      6       1.9755      1.00000
      7       3.2741     -0.00013
      8       3.7233     -0.00000
      9       3.9963     -0.00000
     10       4.8895     -0.00000
     11       6.2835     -0.00000
     12       6.8512     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4571      1.00000
      2      -4.1652      1.00000
      3      -2.2774      1.00000
      4       0.1158      1.00000
      5       0.7165      1.00000
      6       1.9755      1.00000
      7       3.2741     -0.00013
      8       3.7233     -0.00000
      9       3.9963     -0.00000
     10       4.8895     -0.00000
     11       6.2835     -0.00000
     12       6.8512     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4571      1.00000
      2      -4.1652      1.00000
      3      -2.2774      1.00000
      4       0.1158      1.00000
      5       0.7165      1.00000
      6       1.9755      1.00000
      7       3.2741     -0.00013
      8       3.7233     -0.00000
      9       3.9963     -0.00000
     10       4.8895     -0.00000
     11       6.2835     -0.00000
     12       6.8512     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7419      1.00000
      2      -2.7066      1.00000
      3      -1.4822      1.00000
      4      -1.4712      1.00000
      5       0.0842      1.00000
      6       0.9193      1.00000
      7       2.8051      0.08007
      8       2.9044     -0.03248
      9       3.7694     -0.00000
     10       4.8082     -0.00000
     11       6.1339     -0.00000
     12       6.4651     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7419      1.00000
      2      -2.7066      1.00000
      3      -1.4822      1.00000
      4      -1.4712      1.00000
      5       0.0842      1.00000
      6       0.9193      1.00000
      7       2.8051      0.08006
      8       2.9044     -0.03248
      9       3.7694     -0.00000
     10       4.8082     -0.00000
     11       6.1339     -0.00000
     12       6.4651     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7419      1.00000
      2      -2.7066      1.00000
      3      -1.4822      1.00000
      4      -1.4712      1.00000
      5       0.0842      1.00000
      6       0.9193      1.00000
      7       2.8051      0.08006
      8       2.9044     -0.03248
      9       3.7694     -0.00000
     10       4.8082     -0.00000
     11       6.1339     -0.00000
     12       6.4651     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0209      1.00000
      2      -1.7560      1.00000
      3      -0.0542      1.00000
      4      -0.0149      1.00000
      5      -0.0056      1.00000
      6       1.0709      1.00000
      7       1.3424      1.00000
      8       2.4439      1.03540
      9       3.5738     -0.00000
     10       3.8092     -0.00000
     11       5.8332     -0.00000
     12       6.0163     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0209      1.00000
      2      -1.7560      1.00000
      3      -0.0542      1.00000
      4      -0.0149      1.00000
      5      -0.0056      1.00000
      6       1.0709      1.00000
      7       1.3424      1.00000
      8       2.4439      1.03540
      9       3.5738     -0.00000
     10       3.8092     -0.00000
     11       5.8332     -0.00000
     12       6.0145     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0209      1.00000
      2      -1.7560      1.00000
      3      -0.0542      1.00000
      4      -0.0149      1.00000
      5      -0.0056      1.00000
      6       1.0709      1.00000
      7       1.3424      1.00000
      8       2.4439      1.03540
      9       3.5738     -0.00000
     10       3.8092     -0.00000
     11       5.8332     -0.00000
     12       6.0109     -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   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000  -0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 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   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
116.580 -62.258   0.000  -0.131  -0.000  -0.000  -0.011   0.000
-62.258  33.248  -0.000   0.062   0.000   0.000   0.007  -0.000
  0.000  -0.000   2.073  -0.000  -0.000  -0.321   0.000   0.000
 -0.131   0.062  -0.000   1.590   0.000  -0.000  -0.244  -0.000
 -0.000   0.000  -0.000   0.000   2.073   0.000  -0.000  -0.321
 -0.000   0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
 -0.011   0.007   0.000  -0.244  -0.000   0.000   0.037   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    114.0121: real time    114.8627
    FORNL :  cpu time      0.3480: real time      0.3529
    FORCOR:  cpu time      1.8762: real time      1.8879
    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
 -----------------------------------------------------------------------------------------------
   -.269E-05 -.149E-05 0.150E+03   0.417E-13 0.256E-13 -.149E+03   0.330E-05 0.167E-05 -.916E+00
   -.667E-06 -.316E-05 0.503E+02   -.124E-12 -.715E-13 -.507E+02   0.203E-06 0.337E-05 0.379E+00
   -.418E-05 0.120E-05 -.501E+02   0.125E-12 0.737E-13 0.505E+02   0.621E-05 -.635E-06 -.417E+00
   -.589E-05 -.192E-05 -.150E+03   -.417E-13 -.229E-13 0.150E+03   0.576E-05 0.152E-05 0.935E+00
 -----------------------------------------------------------------------------------------------
   -.140E-04 -.556E-05 0.901E-02   0.721E-15 0.484E-14 -.568E-13   0.155E-04 0.592E-05 -.184E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.011204
      1.42873      0.82488      2.41669        -0.000001     -0.000000     -0.011822
      2.85746      1.64976      4.79584         0.000002      0.000001     -0.004386
      0.00000      0.00000      7.20520        -0.000001     -0.000001      0.005004
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001     -0.010559


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98427629 eV

  energy  without entropy=      -10.98898285  energy(sigma->0) =      -10.98584515
 
 d Force = 0.1090064E-03[-0.379E-04, 0.256E-03]  d Energy = 0.1604868E-03-0.515E-04
 d Force = 0.3657904E+01[ 0.365E+01, 0.367E+01]  d Ewald  = 0.3657904E+01-0.639E-06


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


    POTLOK:  cpu time      1.8792: real time      1.8910


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.888E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  34.9953
 eigenvalue spectrum of G is 34.9953


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


    WAVPRE:  cpu time      0.0054: real time      0.0546
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0411: real time      0.0413
    POTLOK:  cpu time      1.8803: real time      1.8926
    EDDIAG:  cpu time    154.8011: real time    156.0825
    CHARGE:  cpu time      0.1555: real time      0.1569
 writing wavefunctions
     LOOP+:  cpu time   2471.9781: real time   2493.5604


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


    POTLOK:  cpu time      0.6435: real time      0.6489
    SETDIJ:  cpu time      1.2326: real time      1.2385
    TRIAL :  cpu time    155.7755: real time    157.1136
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1560: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.8146: real time    159.1664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1368679E-02  (-0.9311874E-03)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0037252 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.71722394
  -Hartree energ DENC   =      -474.71979656
  -exchange      EXHF   =        26.20903146
  -V(xc)+E(xc)   XCENC  =       -66.98552907
  PAW double counting   =     82311.68393067   -82230.90828055
  entropy T*S    EENTRO =         0.00506419
  eigenvalues    EBANDS =       -33.89391511
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98289804 eV

  energy without entropy =      -10.98796224  energy(sigma->0) =      -10.98458611
  exchange ACFDT corr.  =         0.00019473  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6496
    SETDIJ:  cpu time      1.2358: real time      1.2417
    TRIAL :  cpu time    155.8061: real time    157.1332
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1565: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    157.8450: real time    159.1853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6065170E-03  (-0.4651493E-03)
 number of electron      12.0000000 magnetization       0.0000007
 augmentation part       -0.0037148 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.71722394
  -Hartree energ DENC   =      -474.33370742
  -exchange      EXHF   =        26.20654252
  -V(xc)+E(xc)   XCENC  =       -66.98641227
  PAW double counting   =     82323.84792043   -82243.07220920
  entropy T*S    EENTRO =         0.00510760
  eigenvalues    EBANDS =       -34.27735991
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98350456 eV

  energy without entropy =      -10.98861216  energy(sigma->0) =      -10.98520709
  exchange ACFDT corr.  =         0.00012152  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6481
    SETDIJ:  cpu time      1.2362: real time      1.2420
    TRIAL :  cpu time    155.7676: real time    157.1176
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1561: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.8052: real time    159.1684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3158997E-03  (-0.3213391E-03)
 number of electron      12.0000000 magnetization       0.0000007
 augmentation part       -0.0037087 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.71722394
  -Hartree energ DENC   =      -474.07961193
  -exchange      EXHF   =        26.20456870
  -V(xc)+E(xc)   XCENC  =       -66.98712308
  PAW double counting   =     82341.03556106   -82260.25987421
  entropy T*S    EENTRO =         0.00511164
  eigenvalues    EBANDS =       -34.52910570
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98382046 eV

  energy without entropy =      -10.98893210  energy(sigma->0) =      -10.98552434
  exchange ACFDT corr.  =         0.00023554  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6484
    SETDIJ:  cpu time      1.2400: real time      1.2460
    TRIAL :  cpu time    155.8180: real time    157.1645
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.8597: real time    159.2193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2223911E-03  (-0.1670281E-03)
 number of electron      12.0000000 magnetization       0.0000007
 augmentation part       -0.0037048 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.71722394
  -Hartree energ DENC   =      -474.10924049
  -exchange      EXHF   =        26.20419943
  -V(xc)+E(xc)   XCENC  =       -66.98727951
  PAW double counting   =     82359.78691698   -82279.01129887
  entropy T*S    EENTRO =         0.00510063
  eigenvalues    EBANDS =       -34.49910912
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98404285 eV

  energy without entropy =      -10.98914348  energy(sigma->0) =      -10.98574306
  exchange ACFDT corr.  =         0.00023903  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2414: real time      1.2471
    TRIAL :  cpu time    155.7779: real time    157.1334
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    157.8215: real time    159.1901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128017E-03  (-0.7241588E-04)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0036995 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.71722394
  -Hartree energ DENC   =      -474.24499298
  -exchange      EXHF   =        26.20472428
  -V(xc)+E(xc)   XCENC  =       -66.98712128
  PAW double counting   =     82380.88431531   -82300.10882303
  entropy T*S    EENTRO =         0.00510090
  eigenvalues    EBANDS =       -34.36401568
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98415565 eV

  energy without entropy =      -10.98925655  energy(sigma->0) =      -10.98585595
  exchange ACFDT corr.  =         0.00023675  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6482
    SETDIJ:  cpu time      1.2401: real time      1.2462
    TRIAL :  cpu time    155.4556: real time    156.7798
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    157.4970: real time    158.8345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4498266E-04  (-0.3796637E-04)
 number of electron      12.0000000 magnetization       0.0000009
 augmentation part       -0.0036919 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.71722394
  -Hartree energ DENC   =      -474.31210943
  -exchange      EXHF   =        26.20518387
  -V(xc)+E(xc)   XCENC  =       -66.98697178
  PAW double counting   =     82404.50714233   -82323.73171923
  entropy T*S    EENTRO =         0.00511548
  eigenvalues    EBANDS =       -34.29748440
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98420064 eV

  energy without entropy =      -10.98931612  energy(sigma->0) =      -10.98590580
  exchange ACFDT corr.  =         0.00023808  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2398: real time      1.2459
    TRIAL :  cpu time    155.5070: real time    156.8298
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    157.5485: real time    158.8846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2864392E-04  (-0.2456084E-04)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0036830 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.71722394
  -Hartree energ DENC   =      -474.28893427
  -exchange      EXHF   =        26.20525191
  -V(xc)+E(xc)   XCENC  =       -66.98694815
  PAW double counting   =     82428.92223711   -82348.14682728
  entropy T*S    EENTRO =         0.00513236
  eigenvalues    EBANDS =       -34.32078117
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98422928 eV

  energy without entropy =      -10.98936164  energy(sigma->0) =      -10.98594007
  exchange ACFDT corr.  =         0.00024431  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2400: real time      1.2461
    TRIAL :  cpu time    155.9143: real time    157.2577
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.9559: real time    159.3126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1607894E-04  (-0.1179600E-04)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0036736 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.71722394
  -Hartree energ DENC   =      -474.24557558
  -exchange      EXHF   =        26.20513243
  -V(xc)+E(xc)   XCENC  =       -66.98698551
  PAW double counting   =     82451.68730247   -82370.91188983
  entropy T*S    EENTRO =         0.00514278
  eigenvalues    EBANDS =       -34.36401879
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98424536 eV

  energy without entropy =      -10.98938814  energy(sigma->0) =      -10.98595962
  exchange ACFDT corr.  =         0.00025130  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2389: real time      1.2447
    TRIAL :  cpu time    155.7274: real time    157.0576
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1558: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time    157.7683: real time    159.1115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9643773E-05  (-0.1030124E-04)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0036647 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.71722394
  -Hartree energ DENC   =      -474.23458153
  -exchange      EXHF   =        26.20506255
  -V(xc)+E(xc)   XCENC  =       -66.98700473
  PAW double counting   =     82472.09877771   -82391.32337920
  entropy T*S    EENTRO =         0.00514776
  eigenvalues    EBANDS =       -34.37492967
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98425500 eV

  energy without entropy =      -10.98940276  energy(sigma->0) =      -10.98597092
  exchange ACFDT corr.  =         0.00025594  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2386: real time      1.2444
    TRIAL :  cpu time    156.0519: real time    157.3826
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    154.7684: real time    156.0587
    CHARGE:  cpu time      0.1555: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time    312.8600: real time    315.4941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7741532E-05  (-0.4984269E-05)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0036568 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.71722394
  -Hartree energ DENC   =      -474.25016176
  -exchange      EXHF   =        26.20506144
  -V(xc)+E(xc)   XCENC  =       -66.98700119
  PAW double counting   =     82489.91957903   -82409.14415326
  entropy T*S    EENTRO =         0.00515216
  eigenvalues    EBANDS =       -34.35939257
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98426274 eV

  energy without entropy =      -10.98941490  energy(sigma->0) =      -10.98598013
  exchange ACFDT corr.  =         0.00025858  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9874


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5072       2 -70.4515       3 -70.4497       4 -70.5021
 
 
 
 E-fermi :   2.6812     XC(G=0):  -4.8230     alpha+bet : -8.1680

 Fermi energy:         2.6811907117

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1960      1.00000
      2      -9.9210      1.00000
      3      -8.0489      1.00000
      4      -5.4471      1.00000
      5      -2.0324      1.00000
      6       1.6472      1.00000
      7       4.4036     -0.00000
      8       6.4972     -0.00000
      9       6.5838     -0.00000
     10      10.6964      0.00000
     11      10.8560      0.00000
     12      15.6986      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8950      1.00000
      2      -9.6188      1.00000
      3      -7.7441      1.00000
      4      -5.1357      1.00000
      5      -1.7254      1.00000
      6       1.9572      1.00000
      7       4.6630     -0.00000
      8       6.7484     -0.00000
      9       6.8303     -0.00000
     10      10.8691      0.00000
     11      11.0705      0.00000
     12      12.0900      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8950      1.00000
      2      -9.6188      1.00000
      3      -7.7441      1.00000
      4      -5.1357      1.00000
      5      -1.7254      1.00000
      6       1.9572      1.00000
      7       4.6630     -0.00000
      8       6.7484     -0.00000
      9       6.8303     -0.00000
     10      10.8691      0.00000
     11      11.0705      0.00000
     12      12.0900      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8950      1.00000
      2      -9.6188      1.00000
      3      -7.7441      1.00000
      4      -5.1357      1.00000
      5      -1.7254      1.00000
      6       1.9572      1.00000
      7       4.6630     -0.00000
      8       6.7484     -0.00000
      9       6.8303     -0.00000
     10      10.8691      0.00000
     11      11.0705      0.00000
     12      12.0900      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.7118      1.00000
      3      -6.8297      1.00000
      4      -4.2048      1.00000
      5      -0.8098      1.00000
      6       2.8415      0.00802
      7       5.4093     -0.00000
      8       7.2728     -0.00000
      9       7.5303     -0.00000
     10       8.1186     -0.00000
     11       8.8645      0.00000
     12      10.4256      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.7118      1.00000
      3      -6.8297      1.00000
      4      -4.2048      1.00000
      5      -0.8098      1.00000
      6       2.8415      0.00802
      7       5.4093     -0.00000
      8       7.2728     -0.00000
      9       7.5303     -0.00000
     10       8.1186     -0.00000
     11       8.8645      0.00000
     12      10.4256      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.7118      1.00000
      3      -6.8297      1.00000
      4      -4.2048      1.00000
      5      -0.8098      1.00000
      6       2.8415      0.00802
      7       5.4093     -0.00000
      8       7.2728     -0.00000
      9       7.5303     -0.00000
     10       8.1186     -0.00000
     11       8.8645      0.00000
     12      10.4256      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4829      1.00000
      2      -7.1974      1.00000
      3      -5.3045      1.00000
      4      -2.6676      1.00000
      5       0.6697      1.00000
      6       3.3733     -0.00001
      7       4.4400     -0.00000
      8       4.9737     -0.00000
      9       6.4552     -0.00000
     10       6.8938     -0.00000
     11       8.6065      0.00000
     12       8.9173      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4829      1.00000
      2      -7.1974      1.00000
      3      -5.3045      1.00000
      4      -2.6676      1.00000
      5       0.6697      1.00000
      6       3.3733     -0.00001
      7       4.4400     -0.00000
      8       4.9737     -0.00000
      9       6.4552     -0.00000
     10       6.8938     -0.00000
     11       8.6062      0.00000
     12       8.9419      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4829      1.00000
      2      -7.1974      1.00000
      3      -5.3045      1.00000
      4      -2.6676      1.00000
      5       0.6697      1.00000
      6       3.3733     -0.00001
      7       4.4401     -0.00000
      8       4.9737     -0.00000
      9       6.4552     -0.00000
     10       6.8938     -0.00000
     11       8.6062      0.00000
     12       8.9393      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3643      1.00000
      2      -5.0715      1.00000
      3      -3.1792      1.00000
      4      -0.7617      1.00000
      5      -0.1762      1.00000
      6       1.1354      1.00000
      7       2.8555     -0.00641
      8       3.0477     -0.01306
      9       5.3980     -0.00000
     10       6.2764     -0.00000
     11       8.1933      0.00000
     12       8.6628      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3643      1.00000
      2      -5.0715      1.00000
      3      -3.1792      1.00000
      4      -0.7617      1.00000
      5      -0.1762      1.00000
      6       1.1354      1.00000
      7       2.8555     -0.00641
      8       3.0477     -0.01306
      9       5.3980     -0.00000
     10       6.2764     -0.00000
     11       8.1933      0.00000
     12       8.6630      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3643      1.00000
      2      -5.0715      1.00000
      3      -3.1792      1.00000
      4      -0.7617      1.00000
      5      -0.1762      1.00000
      6       1.1354      1.00000
      7       2.8555     -0.00642
      8       3.0477     -0.01306
      9       5.3980     -0.00000
     10       6.2764     -0.00000
     11       8.1933      0.00000
     12       8.6628      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6491      1.00000
      2      -3.6212      1.00000
      3      -2.3869      1.00000
      4      -2.3511      1.00000
      5      -0.7767      1.00000
      6       0.0398      1.00000
      7       2.2385      1.00382
      8       2.4636      1.03170
      9       5.2354     -0.00000
     10       5.5807     -0.00000
     11       8.2119      0.00000
     12       8.8892      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6491      1.00000
      2      -3.6212      1.00000
      3      -2.3869      1.00000
      4      -2.3511      1.00000
      5      -0.7767      1.00000
      6       0.0398      1.00000
      7       2.2385      1.00381
      8       2.4636      1.03170
      9       5.2354     -0.00000
     10       5.5807     -0.00000
     11       8.2119      0.00000
     12       8.8890      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6491      1.00000
      2      -3.6212      1.00000
      3      -2.3869      1.00000
      4      -2.3511      1.00000
      5      -0.7767      1.00000
      6       0.0398      1.00000
      7       2.2385      1.00382
      8       2.4636      1.03170
      9       5.2354     -0.00000
     10       5.5807     -0.00000
     11       8.2119      0.00000
     12       8.8890      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2926      1.00000
      2      -9.0143      1.00000
      3      -7.1346      1.00000
      4      -4.5145      1.00000
      5      -1.1139      1.00000
      6       2.5555      0.92962
      7       5.1710     -0.00000
      8       7.2330     -0.00000
      9       7.3018     -0.00000
     10      10.0747      0.00000
     11      10.0870      0.00000
     12      10.9444      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2926      1.00000
      2      -9.0143      1.00000
      3      -7.1346      1.00000
      4      -4.5145      1.00000
      5      -1.1139      1.00000
      6       2.5555      0.92962
      7       5.1710     -0.00000
      8       7.2330     -0.00000
      9       7.3018     -0.00000
     10      10.0747      0.00000
     11      10.0870      0.00000
     12      10.9108      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2926      1.00000
      2      -9.0143      1.00000
      3      -7.1346      1.00000
      4      -4.5145      1.00000
      5      -1.1139      1.00000
      6       2.5555      0.92962
      7       5.1710     -0.00000
      8       7.2330     -0.00000
      9       7.3018     -0.00000
     10      10.0747      0.00000
     11      10.0870      0.00000
     12      10.9111      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0866      1.00000
      2      -7.8037      1.00000
      3      -5.9146      1.00000
      4      -3.2787      1.00000
      5       0.0925      1.00000
      6       3.6379     -0.00000
      7       5.6910     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0565     -0.00000
     11       8.3722      0.00000
     12       8.5920      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0866      1.00000
      2      -7.8037      1.00000
      3      -5.9146      1.00000
      4      -3.2787      1.00000
      5       0.0925      1.00000
      6       3.6379     -0.00000
      7       5.6910     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0565     -0.00000
     11       8.3722      0.00000
     12       8.5920      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0866      1.00000
      2      -7.8037      1.00000
      3      -5.9146      1.00000
      4      -3.2787      1.00000
      5       0.0925      1.00000
      6       3.6379     -0.00000
      7       5.6910     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0565     -0.00000
     11       8.3722      0.00000
     12       8.5920      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0866      1.00000
      2      -7.8037      1.00000
      3      -5.9146      1.00000
      4      -3.2787      1.00000
      5       0.0925      1.00000
      6       3.6379     -0.00000
      7       5.6910     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0565     -0.00000
     11       8.3722      0.00000
     12       8.5920      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0866      1.00000
      2      -7.8037      1.00000
      3      -5.9146      1.00000
      4      -3.2787      1.00000
      5       0.0925      1.00000
      6       3.6379     -0.00000
      7       5.6910     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0565     -0.00000
     11       8.3722      0.00000
     12       8.5920      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0866      1.00000
      2      -7.8037      1.00000
      3      -5.9146      1.00000
      4      -3.2787      1.00000
      5       0.0925      1.00000
      6       3.6379     -0.00000
      7       5.6910     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0565     -0.00000
     11       8.3722      0.00000
     12       8.5920      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2725      1.00000
      2      -5.9833      1.00000
      3      -4.0859      1.00000
      4      -1.4646      1.00000
      5       1.4554      1.00000
      6       2.1863      1.00133
      7       3.2171     -0.00049
      8       4.9134     -0.00000
      9       5.4261     -0.00000
     10       7.0932     -0.00000
     11       7.4177     -0.00000
     12       8.0009     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2725      1.00000
      2      -5.9833      1.00000
      3      -4.0859      1.00000
      4      -1.4646      1.00000
      5       1.4554      1.00000
      6       2.1863      1.00133
      7       3.2171     -0.00049
      8       4.9134     -0.00000
      9       5.4261     -0.00000
     10       7.0932     -0.00000
     11       7.4177     -0.00000
     12       8.0009     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2725      1.00000
      2      -5.9833      1.00000
      3      -4.0859      1.00000
      4      -1.4646      1.00000
      5       1.4554      1.00000
      6       2.1863      1.00133
      7       3.2171     -0.00049
      8       4.9134     -0.00000
      9       5.4261     -0.00000
     10       7.0932     -0.00000
     11       7.4177     -0.00000
     12       8.0009     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2725      1.00000
      2      -5.9833      1.00000
      3      -4.0859      1.00000
      4      -1.4646      1.00000
      5       1.4554      1.00000
      6       2.1863      1.00133
      7       3.2171     -0.00049
      8       4.9134     -0.00000
      9       5.4261     -0.00000
     10       7.0932     -0.00000
     11       7.4177     -0.00000
     12       8.0009     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2725      1.00000
      2      -5.9833      1.00000
      3      -4.0859      1.00000
      4      -1.4646      1.00000
      5       1.4554      1.00000
      6       2.1863      1.00133
      7       3.2171     -0.00049
      8       4.9134     -0.00000
      9       5.4261     -0.00000
     10       7.0932     -0.00000
     11       7.4177     -0.00000
     12       8.0009     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2725      1.00000
      2      -5.9833      1.00000
      3      -4.0859      1.00000
      4      -1.4646      1.00000
      5       1.4554      1.00000
      6       2.1863      1.00133
      7       3.2171     -0.00049
      8       4.9134     -0.00000
      9       5.4261     -0.00000
     10       7.0932     -0.00000
     11       7.4177     -0.00000
     12       8.0009     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8451      1.00000
      2      -3.5564      1.00000
      3      -1.8325      1.00000
      4      -1.7235      1.00000
      5      -0.5417      1.00000
      6       1.0105      1.00000
      7       1.6916      1.00000
      8       4.0026     -0.00000
      9       4.2921     -0.00000
     10       6.6933     -0.00000
     11       6.9857     -0.00000
     12       7.7446     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8451      1.00000
      2      -3.5564      1.00000
      3      -1.8325      1.00000
      4      -1.7235      1.00000
      5      -0.5417      1.00000
      6       1.0105      1.00000
      7       1.6916      1.00000
      8       4.0026     -0.00000
      9       4.2921     -0.00000
     10       6.6933     -0.00000
     11       6.9857     -0.00000
     12       7.7446     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8451      1.00000
      2      -3.5564      1.00000
      3      -1.8325      1.00000
      4      -1.7235      1.00000
      5      -0.5417      1.00000
      6       1.0105      1.00000
      7       1.6916      1.00000
      8       4.0026     -0.00000
      9       4.2921     -0.00000
     10       6.6933     -0.00000
     11       6.9857     -0.00000
     12       7.7446     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8451      1.00000
      2      -3.5564      1.00000
      3      -1.8325      1.00000
      4      -1.7235      1.00000
      5      -0.5417      1.00000
      6       1.0105      1.00000
      7       1.6916      1.00000
      8       4.0026     -0.00000
      9       4.2921     -0.00000
     10       6.6933     -0.00000
     11       6.9857     -0.00000
     12       7.7446     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8451      1.00000
      2      -3.5564      1.00000
      3      -1.8325      1.00000
      4      -1.7235      1.00000
      5      -0.5417      1.00000
      6       1.0105      1.00000
      7       1.6916      1.00000
      8       4.0026     -0.00000
      9       4.2921     -0.00000
     10       6.6933     -0.00000
     11       6.9857     -0.00000
     12       7.7446     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8451      1.00000
      2      -3.5564      1.00000
      3      -1.8325      1.00000
      4      -1.7235      1.00000
      5      -0.5417      1.00000
      6       1.0105      1.00000
      7       1.6916      1.00000
      8       4.0026     -0.00000
      9       4.2921     -0.00000
     10       6.6933     -0.00000
     11       6.9857     -0.00000
     12       7.7446     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5746      1.00000
      2      -6.2873      1.00000
      3      -4.3898      1.00000
      4      -1.7533      1.00000
      5       1.5298      1.00000
      6       4.0972     -0.00000
      7       4.4115     -0.00000
      8       5.3004     -0.00000
      9       5.6034     -0.00000
     10       5.9168     -0.00000
     11       7.1026     -0.00000
     12       7.3493     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5746      1.00000
      2      -6.2873      1.00000
      3      -4.3898      1.00000
      4      -1.7533      1.00000
      5       1.5298      1.00000
      6       4.0972     -0.00000
      7       4.4115     -0.00000
      8       5.3004     -0.00000
      9       5.6034     -0.00000
     10       5.9168     -0.00000
     11       7.1026     -0.00000
     12       7.3493     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5746      1.00000
      2      -6.2873      1.00000
      3      -4.3898      1.00000
      4      -1.7533      1.00000
      5       1.5298      1.00000
      6       4.0972     -0.00000
      7       4.4115     -0.00000
      8       5.3004     -0.00000
      9       5.6034     -0.00000
     10       5.9168     -0.00000
     11       7.1026     -0.00000
     12       7.3493     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4491      1.00000
      2      -4.1614      1.00000
      3      -2.2742      1.00000
      4       0.1156      1.00000
      5       0.7211      1.00000
      6       1.9787      1.00000
      7       3.2792     -0.00010
      8       3.7275     -0.00000
      9       3.9973     -0.00000
     10       4.8920     -0.00000
     11       6.2813     -0.00000
     12       6.8510     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4491      1.00000
      2      -4.1614      1.00000
      3      -2.2742      1.00000
      4       0.1156      1.00000
      5       0.7211      1.00000
      6       1.9787      1.00000
      7       3.2792     -0.00010
      8       3.7275     -0.00000
      9       3.9973     -0.00000
     10       4.8920     -0.00000
     11       6.2813     -0.00000
     12       6.8510     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4491      1.00000
      2      -4.1614      1.00000
      3      -2.2742      1.00000
      4       0.1156      1.00000
      5       0.7211      1.00000
      6       1.9787      1.00000
      7       3.2792     -0.00010
      8       3.7275     -0.00000
      9       3.9973     -0.00000
     10       4.8920     -0.00000
     11       6.2813     -0.00000
     12       6.8510     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4491      1.00000
      2      -4.1614      1.00000
      3      -2.2742      1.00000
      4       0.1156      1.00000
      5       0.7211      1.00000
      6       1.9787      1.00000
      7       3.2792     -0.00010
      8       3.7275     -0.00000
      9       3.9973     -0.00000
     10       4.8920     -0.00000
     11       6.2813     -0.00000
     12       6.8510     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4491      1.00000
      2      -4.1614      1.00000
      3      -2.2742      1.00000
      4       0.1156      1.00000
      5       0.7211      1.00000
      6       1.9787      1.00000
      7       3.2792     -0.00010
      8       3.7275     -0.00000
      9       3.9973     -0.00000
     10       4.8920     -0.00000
     11       6.2813     -0.00000
     12       6.8510     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4491      1.00000
      2      -4.1614      1.00000
      3      -2.2742      1.00000
      4       0.1156      1.00000
      5       0.7211      1.00000
      6       1.9787      1.00000
      7       3.2792     -0.00010
      8       3.7275     -0.00000
      9       3.9973     -0.00000
     10       4.8920     -0.00000
     11       6.2813     -0.00000
     12       6.8510     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7340      1.00000
      2      -2.6981      1.00000
      3      -1.4780      1.00000
      4      -1.4673      1.00000
      5       0.0879      1.00000
      6       0.9216      1.00000
      7       2.8093      0.06038
      8       2.9016     -0.03285
      9       3.7681     -0.00000
     10       4.8100     -0.00000
     11       6.1339     -0.00000
     12       6.4674     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7340      1.00000
      2      -2.6981      1.00000
      3      -1.4780      1.00000
      4      -1.4673      1.00000
      5       0.0879      1.00000
      6       0.9216      1.00000
      7       2.8093      0.06038
      8       2.9016     -0.03285
      9       3.7681     -0.00000
     10       4.8100     -0.00000
     11       6.1339     -0.00000
     12       6.4674     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7340      1.00000
      2      -2.6981      1.00000
      3      -1.4780      1.00000
      4      -1.4673      1.00000
      5       0.0879      1.00000
      6       0.9216      1.00000
      7       2.8093      0.06038
      8       2.9016     -0.03286
      9       3.7681     -0.00000
     10       4.8100     -0.00000
     11       6.1339     -0.00000
     12       6.4674     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0126      1.00000
      2      -1.7520      1.00000
      3      -0.0473      1.00000
      4      -0.0058      1.00000
      5      -0.0004      1.00000
      6       1.0742      1.00000
      7       1.3457      1.00000
      8       2.4456      1.03508
      9       3.5709     -0.00000
     10       3.8110     -0.00000
     11       5.8285     -0.00000
     12       6.0129     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0126      1.00000
      2      -1.7520      1.00000
      3      -0.0473      1.00000
      4      -0.0058      1.00000
      5      -0.0004      1.00000
      6       1.0742      1.00000
      7       1.3457      1.00000
      8       2.4456      1.03508
      9       3.5709     -0.00000
     10       3.8110     -0.00000
     11       5.8286     -0.00000
     12       6.0225     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0126      1.00000
      2      -1.7520      1.00000
      3      -0.0473      1.00000
      4      -0.0058      1.00000
      5      -0.0004      1.00000
      6       1.0742      1.00000
      7       1.3457      1.00000
      8       2.4456      1.03508
      9       3.5709     -0.00000
     10       3.8110     -0.00000
     11       5.8288     -0.00000
     12       6.0125     -0.00000
 Fermi energy:         2.6811907117

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1960      1.00000
      2      -9.9210      1.00000
      3      -8.0489      1.00000
      4      -5.4471      1.00000
      5      -2.0324      1.00000
      6       1.6472      1.00000
      7       4.4036     -0.00000
      8       6.4972     -0.00000
      9       6.5838     -0.00000
     10      10.6964      0.00000
     11      10.8560      0.00000
     12      15.7151      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8950      1.00000
      2      -9.6188      1.00000
      3      -7.7441      1.00000
      4      -5.1357      1.00000
      5      -1.7254      1.00000
      6       1.9572      1.00000
      7       4.6630     -0.00000
      8       6.7484     -0.00000
      9       6.8303     -0.00000
     10      10.8691      0.00000
     11      11.0705      0.00000
     12      12.0900      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8950      1.00000
      2      -9.6188      1.00000
      3      -7.7441      1.00000
      4      -5.1357      1.00000
      5      -1.7254      1.00000
      6       1.9572      1.00000
      7       4.6630     -0.00000
      8       6.7484     -0.00000
      9       6.8303     -0.00000
     10      10.8691      0.00000
     11      11.0705      0.00000
     12      12.0900      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8950      1.00000
      2      -9.6188      1.00000
      3      -7.7441      1.00000
      4      -5.1357      1.00000
      5      -1.7254      1.00000
      6       1.9572      1.00000
      7       4.6630     -0.00000
      8       6.7484     -0.00000
      9       6.8303     -0.00000
     10      10.8691      0.00000
     11      11.0705      0.00000
     12      12.0900      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.7118      1.00000
      3      -6.8297      1.00000
      4      -4.2048      1.00000
      5      -0.8098      1.00000
      6       2.8415      0.00801
      7       5.4093     -0.00000
      8       7.2728     -0.00000
      9       7.5303     -0.00000
     10       8.1186     -0.00000
     11       8.8645      0.00000
     12      10.4256      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.7118      1.00000
      3      -6.8297      1.00000
      4      -4.2048      1.00000
      5      -0.8098      1.00000
      6       2.8415      0.00801
      7       5.4093     -0.00000
      8       7.2728     -0.00000
      9       7.5303     -0.00000
     10       8.1186     -0.00000
     11       8.8645      0.00000
     12      10.4256      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9914      1.00000
      2      -8.7118      1.00000
      3      -6.8297      1.00000
      4      -4.2048      1.00000
      5      -0.8098      1.00000
      6       2.8415      0.00801
      7       5.4093     -0.00000
      8       7.2728     -0.00000
      9       7.5303     -0.00000
     10       8.1186     -0.00000
     11       8.8645      0.00000
     12      10.4256      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4829      1.00000
      2      -7.1974      1.00000
      3      -5.3045      1.00000
      4      -2.6676      1.00000
      5       0.6697      1.00000
      6       3.3733     -0.00001
      7       4.4401     -0.00000
      8       4.9737     -0.00000
      9       6.4552     -0.00000
     10       6.8938     -0.00000
     11       8.6080      0.00000
     12       8.9566      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4829      1.00000
      2      -7.1974      1.00000
      3      -5.3045      1.00000
      4      -2.6676      1.00000
      5       0.6697      1.00000
      6       3.3733     -0.00001
      7       4.4401     -0.00000
      8       4.9737     -0.00000
      9       6.4552     -0.00000
     10       6.8938     -0.00000
     11       8.6070      0.00000
     12       8.9840      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4829      1.00000
      2      -7.1974      1.00000
      3      -5.3045      1.00000
      4      -2.6676      1.00000
      5       0.6697      1.00000
      6       3.3733     -0.00001
      7       4.4401     -0.00000
      8       4.9737     -0.00000
      9       6.4552     -0.00000
     10       6.8938     -0.00000
     11       8.6065      0.00000
     12       8.9738      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3643      1.00000
      2      -5.0715      1.00000
      3      -3.1792      1.00000
      4      -0.7617      1.00000
      5      -0.1762      1.00000
      6       1.1354      1.00000
      7       2.8555     -0.00642
      8       3.0477     -0.01306
      9       5.3980     -0.00000
     10       6.2765     -0.00000
     11       8.1933      0.00000
     12       8.6628      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3643      1.00000
      2      -5.0715      1.00000
      3      -3.1792      1.00000
      4      -0.7617      1.00000
      5      -0.1762      1.00000
      6       1.1354      1.00000
      7       2.8555     -0.00641
      8       3.0477     -0.01306
      9       5.3980     -0.00000
     10       6.2765     -0.00000
     11       8.1933      0.00000
     12       8.6628      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3643      1.00000
      2      -5.0715      1.00000
      3      -3.1792      1.00000
      4      -0.7617      1.00000
      5      -0.1762      1.00000
      6       1.1354      1.00000
      7       2.8555     -0.00641
      8       3.0477     -0.01306
      9       5.3980     -0.00000
     10       6.2765     -0.00000
     11       8.1933      0.00000
     12       8.6628      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6491      1.00000
      2      -3.6212      1.00000
      3      -2.3869      1.00000
      4      -2.3511      1.00000
      5      -0.7767      1.00000
      6       0.0398      1.00000
      7       2.2385      1.00382
      8       2.4636      1.03170
      9       5.2354     -0.00000
     10       5.5807     -0.00000
     11       8.2119      0.00000
     12       8.8890      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6491      1.00000
      2      -3.6212      1.00000
      3      -2.3869      1.00000
      4      -2.3511      1.00000
      5      -0.7767      1.00000
      6       0.0398      1.00000
      7       2.2385      1.00382
      8       2.4636      1.03170
      9       5.2354     -0.00000
     10       5.5807     -0.00000
     11       8.2119      0.00000
     12       8.8890      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6491      1.00000
      2      -3.6212      1.00000
      3      -2.3869      1.00000
      4      -2.3511      1.00000
      5      -0.7767      1.00000
      6       0.0398      1.00000
      7       2.2385      1.00382
      8       2.4636      1.03170
      9       5.2354     -0.00000
     10       5.5807     -0.00000
     11       8.2119      0.00000
     12       8.8890      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2926      1.00000
      2      -9.0143      1.00000
      3      -7.1346      1.00000
      4      -4.5145      1.00000
      5      -1.1139      1.00000
      6       2.5555      0.92960
      7       5.1710     -0.00000
      8       7.2330     -0.00000
      9       7.3018     -0.00000
     10      10.0747      0.00000
     11      10.0869      0.00000
     12      10.9075      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2926      1.00000
      2      -9.0143      1.00000
      3      -7.1346      1.00000
      4      -4.5145      1.00000
      5      -1.1139      1.00000
      6       2.5555      0.92960
      7       5.1710     -0.00000
      8       7.2330     -0.00000
      9       7.3018     -0.00000
     10      10.0748      0.00000
     11      10.0869      0.00000
     12      10.9055      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2926      1.00000
      2      -9.0143      1.00000
      3      -7.1346      1.00000
      4      -4.5145      1.00000
      5      -1.1139      1.00000
      6       2.5555      0.92961
      7       5.1710     -0.00000
      8       7.2330     -0.00000
      9       7.3018     -0.00000
     10      10.0747      0.00000
     11      10.0869      0.00000
     12      10.9035      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0866      1.00000
      2      -7.8037      1.00000
      3      -5.9146      1.00000
      4      -3.2787      1.00000
      5       0.0925      1.00000
      6       3.6379     -0.00000
      7       5.6910     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0565     -0.00000
     11       8.3722      0.00000
     12       8.5921      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0866      1.00000
      2      -7.8037      1.00000
      3      -5.9146      1.00000
      4      -3.2787      1.00000
      5       0.0925      1.00000
      6       3.6379     -0.00000
      7       5.6910     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0565     -0.00000
     11       8.3722      0.00000
     12       8.5921      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0866      1.00000
      2      -7.8037      1.00000
      3      -5.9146      1.00000
      4      -3.2787      1.00000
      5       0.0925      1.00000
      6       3.6379     -0.00000
      7       5.6910     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0565     -0.00000
     11       8.3722      0.00000
     12       8.5921      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0866      1.00000
      2      -7.8037      1.00000
      3      -5.9146      1.00000
      4      -3.2787      1.00000
      5       0.0925      1.00000
      6       3.6379     -0.00000
      7       5.6910     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0565     -0.00000
     11       8.3722      0.00000
     12       8.5921      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0866      1.00000
      2      -7.8037      1.00000
      3      -5.9146      1.00000
      4      -3.2787      1.00000
      5       0.0925      1.00000
      6       3.6379     -0.00000
      7       5.6910     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0565     -0.00000
     11       8.3722      0.00000
     12       8.5921      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0866      1.00000
      2      -7.8037      1.00000
      3      -5.9146      1.00000
      4      -3.2787      1.00000
      5       0.0925      1.00000
      6       3.6379     -0.00000
      7       5.6910     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0565     -0.00000
     11       8.3722      0.00000
     12       8.5921      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2725      1.00000
      2      -5.9833      1.00000
      3      -4.0859      1.00000
      4      -1.4646      1.00000
      5       1.4554      1.00000
      6       2.1863      1.00133
      7       3.2171     -0.00049
      8       4.9134     -0.00000
      9       5.4261     -0.00000
     10       7.0932     -0.00000
     11       7.4177     -0.00000
     12       8.0009     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2725      1.00000
      2      -5.9833      1.00000
      3      -4.0859      1.00000
      4      -1.4646      1.00000
      5       1.4554      1.00000
      6       2.1863      1.00133
      7       3.2171     -0.00049
      8       4.9134     -0.00000
      9       5.4261     -0.00000
     10       7.0932     -0.00000
     11       7.4177     -0.00000
     12       8.0009     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2725      1.00000
      2      -5.9833      1.00000
      3      -4.0859      1.00000
      4      -1.4646      1.00000
      5       1.4554      1.00000
      6       2.1863      1.00133
      7       3.2171     -0.00049
      8       4.9134     -0.00000
      9       5.4261     -0.00000
     10       7.0932     -0.00000
     11       7.4177     -0.00000
     12       8.0009     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2725      1.00000
      2      -5.9833      1.00000
      3      -4.0859      1.00000
      4      -1.4646      1.00000
      5       1.4554      1.00000
      6       2.1863      1.00133
      7       3.2171     -0.00049
      8       4.9134     -0.00000
      9       5.4261     -0.00000
     10       7.0932     -0.00000
     11       7.4177     -0.00000
     12       8.0009     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2725      1.00000
      2      -5.9833      1.00000
      3      -4.0859      1.00000
      4      -1.4646      1.00000
      5       1.4554      1.00000
      6       2.1863      1.00133
      7       3.2171     -0.00049
      8       4.9134     -0.00000
      9       5.4261     -0.00000
     10       7.0932     -0.00000
     11       7.4177     -0.00000
     12       8.0009     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2725      1.00000
      2      -5.9833      1.00000
      3      -4.0859      1.00000
      4      -1.4646      1.00000
      5       1.4554      1.00000
      6       2.1863      1.00133
      7       3.2171     -0.00049
      8       4.9134     -0.00000
      9       5.4261     -0.00000
     10       7.0932     -0.00000
     11       7.4177     -0.00000
     12       8.0009     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8451      1.00000
      2      -3.5564      1.00000
      3      -1.8325      1.00000
      4      -1.7235      1.00000
      5      -0.5417      1.00000
      6       1.0105      1.00000
      7       1.6916      1.00000
      8       4.0026     -0.00000
      9       4.2921     -0.00000
     10       6.6933     -0.00000
     11       6.9857     -0.00000
     12       7.7446     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8451      1.00000
      2      -3.5564      1.00000
      3      -1.8325      1.00000
      4      -1.7235      1.00000
      5      -0.5417      1.00000
      6       1.0105      1.00000
      7       1.6916      1.00000
      8       4.0026     -0.00000
      9       4.2921     -0.00000
     10       6.6933     -0.00000
     11       6.9857     -0.00000
     12       7.7446     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8451      1.00000
      2      -3.5564      1.00000
      3      -1.8325      1.00000
      4      -1.7235      1.00000
      5      -0.5417      1.00000
      6       1.0105      1.00000
      7       1.6916      1.00000
      8       4.0026     -0.00000
      9       4.2921     -0.00000
     10       6.6933     -0.00000
     11       6.9857     -0.00000
     12       7.7446     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8451      1.00000
      2      -3.5564      1.00000
      3      -1.8325      1.00000
      4      -1.7235      1.00000
      5      -0.5417      1.00000
      6       1.0105      1.00000
      7       1.6916      1.00000
      8       4.0026     -0.00000
      9       4.2921     -0.00000
     10       6.6933     -0.00000
     11       6.9857     -0.00000
     12       7.7446     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8451      1.00000
      2      -3.5564      1.00000
      3      -1.8325      1.00000
      4      -1.7235      1.00000
      5      -0.5417      1.00000
      6       1.0105      1.00000
      7       1.6916      1.00000
      8       4.0026     -0.00000
      9       4.2921     -0.00000
     10       6.6933     -0.00000
     11       6.9857     -0.00000
     12       7.7446     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8451      1.00000
      2      -3.5564      1.00000
      3      -1.8325      1.00000
      4      -1.7235      1.00000
      5      -0.5417      1.00000
      6       1.0105      1.00000
      7       1.6916      1.00000
      8       4.0026     -0.00000
      9       4.2921     -0.00000
     10       6.6933     -0.00000
     11       6.9857     -0.00000
     12       7.7446     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5746      1.00000
      2      -6.2873      1.00000
      3      -4.3898      1.00000
      4      -1.7533      1.00000
      5       1.5298      1.00000
      6       4.0972     -0.00000
      7       4.4115     -0.00000
      8       5.3004     -0.00000
      9       5.6034     -0.00000
     10       5.9168     -0.00000
     11       7.1026     -0.00000
     12       7.3493     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5746      1.00000
      2      -6.2873      1.00000
      3      -4.3898      1.00000
      4      -1.7533      1.00000
      5       1.5298      1.00000
      6       4.0972     -0.00000
      7       4.4115     -0.00000
      8       5.3004     -0.00000
      9       5.6034     -0.00000
     10       5.9168     -0.00000
     11       7.1026     -0.00000
     12       7.3493     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5746      1.00000
      2      -6.2873      1.00000
      3      -4.3898      1.00000
      4      -1.7533      1.00000
      5       1.5298      1.00000
      6       4.0972     -0.00000
      7       4.4115     -0.00000
      8       5.3004     -0.00000
      9       5.6034     -0.00000
     10       5.9168     -0.00000
     11       7.1026     -0.00000
     12       7.3493     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4491      1.00000
      2      -4.1614      1.00000
      3      -2.2742      1.00000
      4       0.1156      1.00000
      5       0.7211      1.00000
      6       1.9787      1.00000
      7       3.2792     -0.00010
      8       3.7275     -0.00000
      9       3.9973     -0.00000
     10       4.8920     -0.00000
     11       6.2813     -0.00000
     12       6.8510     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4491      1.00000
      2      -4.1614      1.00000
      3      -2.2742      1.00000
      4       0.1156      1.00000
      5       0.7211      1.00000
      6       1.9787      1.00000
      7       3.2792     -0.00010
      8       3.7275     -0.00000
      9       3.9973     -0.00000
     10       4.8920     -0.00000
     11       6.2813     -0.00000
     12       6.8510     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4491      1.00000
      2      -4.1614      1.00000
      3      -2.2742      1.00000
      4       0.1156      1.00000
      5       0.7211      1.00000
      6       1.9787      1.00000
      7       3.2792     -0.00010
      8       3.7275     -0.00000
      9       3.9973     -0.00000
     10       4.8920     -0.00000
     11       6.2813     -0.00000
     12       6.8510     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4491      1.00000
      2      -4.1614      1.00000
      3      -2.2742      1.00000
      4       0.1156      1.00000
      5       0.7211      1.00000
      6       1.9787      1.00000
      7       3.2792     -0.00010
      8       3.7275     -0.00000
      9       3.9973     -0.00000
     10       4.8920     -0.00000
     11       6.2813     -0.00000
     12       6.8510     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4491      1.00000
      2      -4.1614      1.00000
      3      -2.2742      1.00000
      4       0.1156      1.00000
      5       0.7211      1.00000
      6       1.9787      1.00000
      7       3.2792     -0.00010
      8       3.7275     -0.00000
      9       3.9973     -0.00000
     10       4.8920     -0.00000
     11       6.2813     -0.00000
     12       6.8510     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4491      1.00000
      2      -4.1614      1.00000
      3      -2.2742      1.00000
      4       0.1156      1.00000
      5       0.7211      1.00000
      6       1.9787      1.00000
      7       3.2792     -0.00010
      8       3.7275     -0.00000
      9       3.9973     -0.00000
     10       4.8920     -0.00000
     11       6.2813     -0.00000
     12       6.8510     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7340      1.00000
      2      -2.6981      1.00000
      3      -1.4780      1.00000
      4      -1.4673      1.00000
      5       0.0879      1.00000
      6       0.9216      1.00000
      7       2.8093      0.06039
      8       2.9016     -0.03286
      9       3.7681     -0.00000
     10       4.8100     -0.00000
     11       6.1339     -0.00000
     12       6.4674     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7340      1.00000
      2      -2.6981      1.00000
      3      -1.4780      1.00000
      4      -1.4673      1.00000
      5       0.0879      1.00000
      6       0.9216      1.00000
      7       2.8093      0.06039
      8       2.9016     -0.03285
      9       3.7681     -0.00000
     10       4.8100     -0.00000
     11       6.1339     -0.00000
     12       6.4674     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7340      1.00000
      2      -2.6981      1.00000
      3      -1.4780      1.00000
      4      -1.4673      1.00000
      5       0.0879      1.00000
      6       0.9216      1.00000
      7       2.8093      0.06039
      8       2.9016     -0.03285
      9       3.7681     -0.00000
     10       4.8100     -0.00000
     11       6.1339     -0.00000
     12       6.4674     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0126      1.00000
      2      -1.7520      1.00000
      3      -0.0473      1.00000
      4      -0.0058      1.00000
      5      -0.0004      1.00000
      6       1.0742      1.00000
      7       1.3457      1.00000
      8       2.4456      1.03508
      9       3.5709     -0.00000
     10       3.8110     -0.00000
     11       5.8286     -0.00000
     12       6.0092     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0126      1.00000
      2      -1.7520      1.00000
      3      -0.0473      1.00000
      4      -0.0058      1.00000
      5      -0.0004      1.00000
      6       1.0742      1.00000
      7       1.3457      1.00000
      8       2.4456      1.03508
      9       3.5709     -0.00000
     10       3.8110     -0.00000
     11       5.8286     -0.00000
     12       6.0073     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0126      1.00000
      2      -1.7520      1.00000
      3      -0.0473      1.00000
      4      -0.0058      1.00000
      5      -0.0004      1.00000
      6       1.0742      1.00000
      7       1.3457      1.00000
      8       2.4456      1.03508
      9       3.5709     -0.00000
     10       3.8110     -0.00000
     11       5.8286     -0.00000
     12       6.0037     -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   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000  -0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 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   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
 -0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470  -0.000  -0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
116.602 -62.270   0.000  -0.128  -0.000  -0.000  -0.011   0.000
-62.270  33.255  -0.000   0.060   0.000   0.000   0.007  -0.000
  0.000  -0.000   2.072   0.000  -0.000  -0.321   0.000   0.000
 -0.128   0.060   0.000   1.589   0.000  -0.000  -0.244  -0.000
 -0.000   0.000  -0.000   0.000   2.072   0.000  -0.000  -0.321
 -0.000   0.000  -0.321  -0.000   0.000   0.050  -0.000  -0.000
 -0.011   0.007   0.000  -0.244  -0.000  -0.000   0.037   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    114.1451: real time    115.0057
    FORNL :  cpu time      0.3489: real time      0.3543
    FORCOR:  cpu time      1.8741: real time      1.8858
    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
 -----------------------------------------------------------------------------------------------
   -.129E-05 -.230E-05 0.150E+03   0.400E-13 0.270E-13 -.149E+03   0.141E-05 0.254E-05 -.916E+00
   0.755E-06 -.248E-05 0.502E+02   -.117E-12 -.738E-13 -.506E+02   -.106E-05 0.249E-05 0.390E+00
   -.358E-05 0.181E-05 -.500E+02   0.119E-12 0.746E-13 0.504E+02   0.461E-05 -.191E-05 -.417E+00
   -.527E-05 0.369E-06 -.150E+03   -.416E-13 -.229E-13 0.149E+03   0.552E-05 -.553E-06 0.942E+00
 -----------------------------------------------------------------------------------------------
   -.857E-05 -.194E-05 0.211E-02   0.720E-15 0.484E-14 0.000E+00   0.105E-04 0.257E-05 -.129E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.017125
      1.42873      0.82488      2.41805        -0.000001     -0.000000     -0.005107
      2.85746      1.64976      4.80079         0.000001      0.000000     -0.008349
      0.00000      0.00000      7.21194        -0.000000     -0.000000     -0.003670
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.000333


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98426274 eV

  energy  without entropy=      -10.98941490  energy(sigma->0) =      -10.98598013
 
 d Force =-0.3855553E-04[-0.730E-04,-0.408E-05]  d Energy =-0.1355009E-04-0.250E-04
 d Force = 0.1189040E+01[ 0.119E+01, 0.119E+01]  d Ewald  = 0.1189040E+01-0.225E-07


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


    POTLOK:  cpu time      1.8800: real time      1.8917


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


 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=  10.5083
 eigenvalue spectrum of G is 10.5083


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


    WAVPRE:  cpu time      0.0054: real time      0.0557
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0406: real time      0.0408
    POTLOK:  cpu time      1.8730: real time      1.8853
    EDDIAG:  cpu time    155.2064: real time    156.5069
    CHARGE:  cpu time      0.1556: real time      0.1570
 writing wavefunctions
     LOOP+:  cpu time   2008.8157: real time   2026.2370


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


    POTLOK:  cpu time      0.6443: real time      0.6499
    SETDIJ:  cpu time      1.2430: real time      1.2492
    TRIAL :  cpu time    155.9911: real time    157.3522
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    158.0418: real time    159.4167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7842532E-04  (-0.1000066E-03)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0036477 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.99908836
  -Hartree energ DENC   =      -474.35756611
  -exchange      EXHF   =        26.20565186
  -V(xc)+E(xc)   XCENC  =       -66.98682324
  PAW double counting   =     82509.44975426   -82428.67439426
  entropy T*S    EENTRO =         0.00511756
  eigenvalues    EBANDS =       -34.53446057
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98417658 eV

  energy without entropy =      -10.98929414  energy(sigma->0) =      -10.98588243
  exchange ACFDT corr.  =         0.00025650  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6490
    SETDIJ:  cpu time      1.2405: real time      1.2466
    TRIAL :  cpu time    155.9999: real time    157.3662
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    158.0424: real time    159.4224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5517369E-04  (-0.2844987E-04)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0036443 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.99908836
  -Hartree energ DENC   =      -474.49455075
  -exchange      EXHF   =        26.20646480
  -V(xc)+E(xc)   XCENC  =       -66.98653426
  PAW double counting   =     82512.97463894   -82432.19931574
  entropy T*S    EENTRO =         0.00510253
  eigenvalues    EBANDS =       -34.39857381
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98423175 eV

  energy without entropy =      -10.98933428  energy(sigma->0) =      -10.98593260
  exchange ACFDT corr.  =         0.00024821  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2407: real time      1.2465
    TRIAL :  cpu time    155.8234: real time    157.1563
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1565: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time    157.8665: real time    159.2128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1668025E-04  (-0.2646571E-04)
 number of electron      12.0000000 magnetization       0.0000011
 augmentation part       -0.0036398 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.99908836
  -Hartree energ DENC   =      -474.58665967
  -exchange      EXHF   =        26.20709327
  -V(xc)+E(xc)   XCENC  =       -66.98630794
  PAW double counting   =     82519.13895609   -82438.36364706
  entropy T*S    EENTRO =         0.00510333
  eigenvalues    EBANDS =       -34.30730717
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98424843 eV

  energy without entropy =      -10.98935176  energy(sigma->0) =      -10.98594954
  exchange ACFDT corr.  =         0.00024245  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6489
    SETDIJ:  cpu time      1.2401: real time      1.2462
    TRIAL :  cpu time    155.8409: real time    157.1684
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1560: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.8832: real time    159.2239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1702653E-04  (-0.1407200E-04)
 number of electron      12.0000000 magnetization       0.0000011
 augmentation part       -0.0036350 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.99908836
  -Hartree energ DENC   =      -474.58134390
  -exchange      EXHF   =        26.20720044
  -V(xc)+E(xc)   XCENC  =       -66.98626650
  PAW double counting   =     82526.71025329   -82445.93492367
  entropy T*S    EENTRO =         0.00511038
  eigenvalues    EBANDS =       -34.31280997
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98426546 eV

  energy without entropy =      -10.98937584  energy(sigma->0) =      -10.98596892
  exchange ACFDT corr.  =         0.00024243  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6494
    SETDIJ:  cpu time      1.2408: real time      1.2467
    TRIAL :  cpu time    155.8396: real time    157.1986
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    155.9052: real time    157.2259
    CHARGE:  cpu time      0.1563: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    313.7884: real time    316.4814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9387208E-05  (-0.6756516E-05)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0036304 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.99908836
  -Hartree energ DENC   =      -474.53361721
  -exchange      EXHF   =        26.20689682
  -V(xc)+E(xc)   XCENC  =       -66.98632678
  PAW double counting   =     82534.25727967   -82453.48193695
  entropy T*S    EENTRO =         0.00511360
  eigenvalues    EBANDS =       -34.36033120
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98427484 eV

  energy without entropy =      -10.98938845  energy(sigma->0) =      -10.98597938
  exchange ACFDT corr.  =         0.00024474  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9056


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4992       2 -70.4468       3 -70.4513       4 -70.5102
 
 
 
 E-fermi :   2.6806     XC(G=0):  -4.8226     alpha+bet : -8.1680

 Fermi energy:         2.6806325103

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1970      1.00000
      2      -9.9212      1.00000
      3      -8.0492      1.00000
      4      -5.4455      1.00000
      5      -2.0318      1.00000
      6       1.6495      1.00000
      7       4.4044     -0.00000
      8       6.4972     -0.00000
      9       6.5845     -0.00000
     10      10.6976      0.00000
     11      10.8558      0.00000
     12      15.6976      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8960      1.00000
      2      -9.6190      1.00000
      3      -7.7444      1.00000
      4      -5.1341      1.00000
      5      -1.7247      1.00000
      6       1.9594      1.00000
      7       4.6637     -0.00000
      8       6.7484     -0.00000
      9       6.8310     -0.00000
     10      10.8700      0.00000
     11      11.0703      0.00000
     12      12.0895      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8960      1.00000
      2      -9.6190      1.00000
      3      -7.7444      1.00000
      4      -5.1341      1.00000
      5      -1.7247      1.00000
      6       1.9594      1.00000
      7       4.6637     -0.00000
      8       6.7484     -0.00000
      9       6.8310     -0.00000
     10      10.8700      0.00000
     11      11.0703      0.00000
     12      12.0895      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8960      1.00000
      2      -9.6190      1.00000
      3      -7.7444      1.00000
      4      -5.1341      1.00000
      5      -1.7247      1.00000
      6       1.9594      1.00000
      7       4.6637     -0.00000
      8       6.7484     -0.00000
      9       6.8310     -0.00000
     10      10.8700      0.00000
     11      11.0703      0.00000
     12      12.0895      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9924      1.00000
      2      -8.7120      1.00000
      3      -6.8300      1.00000
      4      -4.2032      1.00000
      5      -0.8093      1.00000
      6       2.8436      0.00713
      7       5.4099     -0.00000
      8       7.2725     -0.00000
      9       7.5306     -0.00000
     10       8.1185     -0.00000
     11       8.8643      0.00000
     12      10.4256      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9924      1.00000
      2      -8.7120      1.00000
      3      -6.8300      1.00000
      4      -4.2032      1.00000
      5      -0.8093      1.00000
      6       2.8436      0.00713
      7       5.4099     -0.00000
      8       7.2725     -0.00000
      9       7.5306     -0.00000
     10       8.1185     -0.00000
     11       8.8643      0.00000
     12      10.4256      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9924      1.00000
      2      -8.7120      1.00000
      3      -6.8300      1.00000
      4      -4.2032      1.00000
      5      -0.8093      1.00000
      6       2.8436      0.00713
      7       5.4099     -0.00000
      8       7.2725     -0.00000
      9       7.5306     -0.00000
     10       8.1185     -0.00000
     11       8.8643      0.00000
     12      10.4256      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4840      1.00000
      2      -7.1976      1.00000
      3      -5.3048      1.00000
      4      -2.6660      1.00000
      5       0.6702      1.00000
      6       3.3728     -0.00001
      7       4.4410     -0.00000
      8       4.9743     -0.00000
      9       6.4551     -0.00000
     10       6.8941     -0.00000
     11       8.6075      0.00000
     12       8.9171      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4840      1.00000
      2      -7.1976      1.00000
      3      -5.3048      1.00000
      4      -2.6660      1.00000
      5       0.6702      1.00000
      6       3.3728     -0.00001
      7       4.4410     -0.00000
      8       4.9743     -0.00000
      9       6.4551     -0.00000
     10       6.8941     -0.00000
     11       8.6072      0.00000
     12       8.9418      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4840      1.00000
      2      -7.1976      1.00000
      3      -5.3048      1.00000
      4      -2.6660      1.00000
      5       0.6702      1.00000
      6       3.3728     -0.00001
      7       4.4410     -0.00000
      8       4.9743     -0.00000
      9       6.4551     -0.00000
     10       6.8941     -0.00000
     11       8.6072      0.00000
     12       8.9389      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3653      1.00000
      2      -5.0717      1.00000
      3      -3.1795      1.00000
      4      -0.7610      1.00000
      5      -0.1765      1.00000
      6       1.1353      1.00000
      7       2.8556     -0.00620
      8       3.0478     -0.01322
      9       5.3995     -0.00000
     10       6.2786     -0.00000
     11       8.1941      0.00000
     12       8.6629      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3653      1.00000
      2      -5.0717      1.00000
      3      -3.1795      1.00000
      4      -0.7610      1.00000
      5      -0.1765      1.00000
      6       1.1353      1.00000
      7       2.8556     -0.00620
      8       3.0478     -0.01322
      9       5.3995     -0.00000
     10       6.2786     -0.00000
     11       8.1941      0.00000
     12       8.6631      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3653      1.00000
      2      -5.0717      1.00000
      3      -3.1795      1.00000
      4      -0.7610      1.00000
      5      -0.1765      1.00000
      6       1.1353      1.00000
      7       2.8556     -0.00620
      8       3.0478     -0.01322
      9       5.3995     -0.00000
     10       6.2786     -0.00000
     11       8.1941      0.00000
     12       8.6629      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6500      1.00000
      2      -3.6223      1.00000
      3      -2.3872      1.00000
      4      -2.3514      1.00000
      5      -0.7771      1.00000
      6       0.0396      1.00000
      7       2.2398      1.00387
      8       2.4654      1.03159
      9       5.2357     -0.00000
     10       5.5816     -0.00000
     11       8.2139      0.00000
     12       8.8904      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6500      1.00000
      2      -3.6223      1.00000
      3      -2.3872      1.00000
      4      -2.3514      1.00000
      5      -0.7771      1.00000
      6       0.0396      1.00000
      7       2.2398      1.00387
      8       2.4654      1.03159
      9       5.2357     -0.00000
     10       5.5816     -0.00000
     11       8.2139      0.00000
     12       8.8903      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6500      1.00000
      2      -3.6223      1.00000
      3      -2.3872      1.00000
      4      -2.3514      1.00000
      5      -0.7771      1.00000
      6       0.0396      1.00000
      7       2.2398      1.00387
      8       2.4654      1.03159
      9       5.2357     -0.00000
     10       5.5816     -0.00000
     11       8.2139      0.00000
     12       8.8903      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2936      1.00000
      2      -9.0145      1.00000
      3      -7.1348      1.00000
      4      -4.5129      1.00000
      5      -1.1134      1.00000
      6       2.5576      0.92816
      7       5.1717     -0.00000
      8       7.2330     -0.00000
      9       7.3024     -0.00000
     10      10.0737      0.00000
     11      10.0864      0.00000
     12      10.9443      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2936      1.00000
      2      -9.0145      1.00000
      3      -7.1348      1.00000
      4      -4.5129      1.00000
      5      -1.1134      1.00000
      6       2.5576      0.92816
      7       5.1717     -0.00000
      8       7.2330     -0.00000
      9       7.3024     -0.00000
     10      10.0737      0.00000
     11      10.0863      0.00000
     12      10.9103      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2936      1.00000
      2      -9.0145      1.00000
      3      -7.1348      1.00000
      4      -4.5129      1.00000
      5      -1.1134      1.00000
      6       2.5576      0.92816
      7       5.1717     -0.00000
      8       7.2330     -0.00000
      9       7.3024     -0.00000
     10      10.0737      0.00000
     11      10.0863      0.00000
     12      10.9105      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0876      1.00000
      2      -7.8039      1.00000
      3      -5.9149      1.00000
      4      -3.2771      1.00000
      5       0.0930      1.00000
      6       3.6397     -0.00000
      7       5.6906     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0561     -0.00000
     11       8.3723      0.00000
     12       8.5917      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0876      1.00000
      2      -7.8039      1.00000
      3      -5.9149      1.00000
      4      -3.2771      1.00000
      5       0.0930      1.00000
      6       3.6397     -0.00000
      7       5.6906     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0561     -0.00000
     11       8.3723      0.00000
     12       8.5917      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0876      1.00000
      2      -7.8039      1.00000
      3      -5.9149      1.00000
      4      -3.2771      1.00000
      5       0.0930      1.00000
      6       3.6397     -0.00000
      7       5.6906     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0561     -0.00000
     11       8.3723      0.00000
     12       8.5917      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0876      1.00000
      2      -7.8039      1.00000
      3      -5.9149      1.00000
      4      -3.2771      1.00000
      5       0.0930      1.00000
      6       3.6397     -0.00000
      7       5.6906     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0561     -0.00000
     11       8.3723      0.00000
     12       8.5917      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0876      1.00000
      2      -7.8039      1.00000
      3      -5.9149      1.00000
      4      -3.2771      1.00000
      5       0.0930      1.00000
      6       3.6397     -0.00000
      7       5.6906     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0561     -0.00000
     11       8.3723      0.00000
     12       8.5917      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0876      1.00000
      2      -7.8039      1.00000
      3      -5.9149      1.00000
      4      -3.2771      1.00000
      5       0.0930      1.00000
      6       3.6397     -0.00000
      7       5.6906     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0561     -0.00000
     11       8.3723      0.00000
     12       8.5917      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2736      1.00000
      2      -5.9835      1.00000
      3      -4.0862      1.00000
      4      -1.4630      1.00000
      5       1.4551      1.00000
      6       2.1861      1.00129
      7       3.2170     -0.00051
      8       4.9131     -0.00000
      9       5.4280     -0.00000
     10       7.0939     -0.00000
     11       7.4181     -0.00000
     12       8.0010     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2736      1.00000
      2      -5.9835      1.00000
      3      -4.0862      1.00000
      4      -1.4630      1.00000
      5       1.4551      1.00000
      6       2.1861      1.00129
      7       3.2170     -0.00051
      8       4.9131     -0.00000
      9       5.4280     -0.00000
     10       7.0939     -0.00000
     11       7.4181     -0.00000
     12       8.0010     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2736      1.00000
      2      -5.9835      1.00000
      3      -4.0862      1.00000
      4      -1.4630      1.00000
      5       1.4551      1.00000
      6       2.1861      1.00129
      7       3.2170     -0.00051
      8       4.9131     -0.00000
      9       5.4280     -0.00000
     10       7.0939     -0.00000
     11       7.4181     -0.00000
     12       8.0010     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2736      1.00000
      2      -5.9835      1.00000
      3      -4.0862      1.00000
      4      -1.4630      1.00000
      5       1.4551      1.00000
      6       2.1861      1.00129
      7       3.2170     -0.00051
      8       4.9131     -0.00000
      9       5.4280     -0.00000
     10       7.0939     -0.00000
     11       7.4181     -0.00000
     12       8.0010     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2736      1.00000
      2      -5.9835      1.00000
      3      -4.0862      1.00000
      4      -1.4630      1.00000
      5       1.4551      1.00000
      6       2.1861      1.00129
      7       3.2170     -0.00051
      8       4.9131     -0.00000
      9       5.4280     -0.00000
     10       7.0939     -0.00000
     11       7.4181     -0.00000
     12       8.0010     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2736      1.00000
      2      -5.9835      1.00000
      3      -4.0862      1.00000
      4      -1.4630      1.00000
      5       1.4551      1.00000
      6       2.1861      1.00129
      7       3.2170     -0.00051
      8       4.9131     -0.00000
      9       5.4280     -0.00000
     10       7.0939     -0.00000
     11       7.4181     -0.00000
     12       8.0010     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8461      1.00000
      2      -3.5566      1.00000
      3      -1.8336      1.00000
      4      -1.7238      1.00000
      5      -0.5418      1.00000
      6       1.0113      1.00000
      7       1.6919      1.00000
      8       4.0040     -0.00000
      9       4.2927     -0.00000
     10       6.6928     -0.00000
     11       6.9864     -0.00000
     12       7.7453     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8461      1.00000
      2      -3.5566      1.00000
      3      -1.8336      1.00000
      4      -1.7238      1.00000
      5      -0.5418      1.00000
      6       1.0113      1.00000
      7       1.6919      1.00000
      8       4.0040     -0.00000
      9       4.2927     -0.00000
     10       6.6928     -0.00000
     11       6.9864     -0.00000
     12       7.7453     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8461      1.00000
      2      -3.5566      1.00000
      3      -1.8336      1.00000
      4      -1.7238      1.00000
      5      -0.5418      1.00000
      6       1.0113      1.00000
      7       1.6919      1.00000
      8       4.0040     -0.00000
      9       4.2927     -0.00000
     10       6.6928     -0.00000
     11       6.9864     -0.00000
     12       7.7453     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8461      1.00000
      2      -3.5566      1.00000
      3      -1.8336      1.00000
      4      -1.7238      1.00000
      5      -0.5418      1.00000
      6       1.0113      1.00000
      7       1.6919      1.00000
      8       4.0040     -0.00000
      9       4.2927     -0.00000
     10       6.6928     -0.00000
     11       6.9864     -0.00000
     12       7.7453     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8461      1.00000
      2      -3.5566      1.00000
      3      -1.8336      1.00000
      4      -1.7238      1.00000
      5      -0.5418      1.00000
      6       1.0113      1.00000
      7       1.6919      1.00000
      8       4.0040     -0.00000
      9       4.2927     -0.00000
     10       6.6928     -0.00000
     11       6.9864     -0.00000
     12       7.7453     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8461      1.00000
      2      -3.5566      1.00000
      3      -1.8336      1.00000
      4      -1.7238      1.00000
      5      -0.5418      1.00000
      6       1.0113      1.00000
      7       1.6919      1.00000
      8       4.0040     -0.00000
      9       4.2927     -0.00000
     10       6.6928     -0.00000
     11       6.9864     -0.00000
     12       7.7453     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5757      1.00000
      2      -6.2875      1.00000
      3      -4.3901      1.00000
      4      -1.7517      1.00000
      5       1.5302      1.00000
      6       4.0967     -0.00000
      7       4.4106     -0.00000
      8       5.3008     -0.00000
      9       5.6031     -0.00000
     10       5.9178     -0.00000
     11       7.1025     -0.00000
     12       7.3496     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5757      1.00000
      2      -6.2875      1.00000
      3      -4.3901      1.00000
      4      -1.7517      1.00000
      5       1.5302      1.00000
      6       4.0967     -0.00000
      7       4.4106     -0.00000
      8       5.3008     -0.00000
      9       5.6031     -0.00000
     10       5.9178     -0.00000
     11       7.1025     -0.00000
     12       7.3496     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5757      1.00000
      2      -6.2875      1.00000
      3      -4.3901      1.00000
      4      -1.7517      1.00000
      5       1.5302      1.00000
      6       4.0967     -0.00000
      7       4.4106     -0.00000
      8       5.3008     -0.00000
      9       5.6031     -0.00000
     10       5.9178     -0.00000
     11       7.1025     -0.00000
     12       7.3496     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4502      1.00000
      2      -4.1617      1.00000
      3      -2.2746      1.00000
      4       0.1163      1.00000
      5       0.7207      1.00000
      6       1.9786      1.00000
      7       3.2787     -0.00010
      8       3.7271     -0.00000
      9       3.9975     -0.00000
     10       4.8920     -0.00000
     11       6.2821     -0.00000
     12       6.8514     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4502      1.00000
      2      -4.1617      1.00000
      3      -2.2746      1.00000
      4       0.1163      1.00000
      5       0.7207      1.00000
      6       1.9786      1.00000
      7       3.2787     -0.00010
      8       3.7271     -0.00000
      9       3.9975     -0.00000
     10       4.8920     -0.00000
     11       6.2821     -0.00000
     12       6.8514     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4502      1.00000
      2      -4.1617      1.00000
      3      -2.2746      1.00000
      4       0.1163      1.00000
      5       0.7207      1.00000
      6       1.9786      1.00000
      7       3.2787     -0.00010
      8       3.7271     -0.00000
      9       3.9975     -0.00000
     10       4.8920     -0.00000
     11       6.2821     -0.00000
     12       6.8514     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4502      1.00000
      2      -4.1617      1.00000
      3      -2.2746      1.00000
      4       0.1163      1.00000
      5       0.7207      1.00000
      6       1.9786      1.00000
      7       3.2787     -0.00010
      8       3.7271     -0.00000
      9       3.9975     -0.00000
     10       4.8920     -0.00000
     11       6.2821     -0.00000
     12       6.8514     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4502      1.00000
      2      -4.1617      1.00000
      3      -2.2746      1.00000
      4       0.1163      1.00000
      5       0.7207      1.00000
      6       1.9786      1.00000
      7       3.2787     -0.00010
      8       3.7271     -0.00000
      9       3.9975     -0.00000
     10       4.8920     -0.00000
     11       6.2821     -0.00000
     12       6.8514     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4502      1.00000
      2      -4.1617      1.00000
      3      -2.2746      1.00000
      4       0.1163      1.00000
      5       0.7207      1.00000
      6       1.9786      1.00000
      7       3.2787     -0.00010
      8       3.7271     -0.00000
      9       3.9975     -0.00000
     10       4.8920     -0.00000
     11       6.2821     -0.00000
     12       6.8514     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7349      1.00000
      2      -2.6993      1.00000
      3      -1.4787      1.00000
      4      -1.4672      1.00000
      5       0.0875      1.00000
      6       0.9214      1.00000
      7       2.8091      0.06285
      8       2.9027     -0.03293
      9       3.7689     -0.00000
     10       4.8100     -0.00000
     11       6.1340     -0.00000
     12       6.4672     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7349      1.00000
      2      -2.6993      1.00000
      3      -1.4787      1.00000
      4      -1.4672      1.00000
      5       0.0875      1.00000
      6       0.9214      1.00000
      7       2.8091      0.06286
      8       2.9027     -0.03293
      9       3.7689     -0.00000
     10       4.8100     -0.00000
     11       6.1340     -0.00000
     12       6.4672     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7349      1.00000
      2      -2.6993      1.00000
      3      -1.4787      1.00000
      4      -1.4672      1.00000
      5       0.0875      1.00000
      6       0.9214      1.00000
      7       2.8091      0.06285
      8       2.9027     -0.03293
      9       3.7689     -0.00000
     10       4.8100     -0.00000
     11       6.1340     -0.00000
     12       6.4672     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0137      1.00000
      2      -1.7523      1.00000
      3      -0.0482      1.00000
      4      -0.0080      1.00000
      5       0.0000      1.00000
      6       1.0743      1.00000
      7       1.3454      1.00000
      8       2.4456      1.03512
      9       3.5719     -0.00000
     10       3.8108     -0.00000
     11       5.8299     -0.00000
     12       6.0145     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0137      1.00000
      2      -1.7523      1.00000
      3      -0.0482      1.00000
      4      -0.0080      1.00000
      5       0.0000      1.00000
      6       1.0743      1.00000
      7       1.3454      1.00000
      8       2.4456      1.03512
      9       3.5719     -0.00000
     10       3.8108     -0.00000
     11       5.8299     -0.00000
     12       6.0241     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0137      1.00000
      2      -1.7523      1.00000
      3      -0.0482      1.00000
      4      -0.0080      1.00000
      5       0.0000      1.00000
      6       1.0743      1.00000
      7       1.3454      1.00000
      8       2.4456      1.03512
      9       3.5719     -0.00000
     10       3.8108     -0.00000
     11       5.8301     -0.00000
     12       6.0141     -0.00000
 Fermi energy:         2.6806325103

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1970      1.00000
      2      -9.9212      1.00000
      3      -8.0492      1.00000
      4      -5.4455      1.00000
      5      -2.0318      1.00000
      6       1.6495      1.00000
      7       4.4044     -0.00000
      8       6.4972     -0.00000
      9       6.5845     -0.00000
     10      10.6976      0.00000
     11      10.8558      0.00000
     12      15.7135      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8960      1.00000
      2      -9.6190      1.00000
      3      -7.7444      1.00000
      4      -5.1341      1.00000
      5      -1.7247      1.00000
      6       1.9595      1.00000
      7       4.6637     -0.00000
      8       6.7484     -0.00000
      9       6.8310     -0.00000
     10      10.8700      0.00000
     11      11.0703      0.00000
     12      12.0895      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8960      1.00000
      2      -9.6190      1.00000
      3      -7.7444      1.00000
      4      -5.1341      1.00000
      5      -1.7247      1.00000
      6       1.9595      1.00000
      7       4.6637     -0.00000
      8       6.7484     -0.00000
      9       6.8310     -0.00000
     10      10.8700      0.00000
     11      11.0703      0.00000
     12      12.0895      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8960      1.00000
      2      -9.6190      1.00000
      3      -7.7444      1.00000
      4      -5.1341      1.00000
      5      -1.7247      1.00000
      6       1.9595      1.00000
      7       4.6637     -0.00000
      8       6.7484     -0.00000
      9       6.8310     -0.00000
     10      10.8700      0.00000
     11      11.0703      0.00000
     12      12.0895      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9924      1.00000
      2      -8.7120      1.00000
      3      -6.8300      1.00000
      4      -4.2032      1.00000
      5      -0.8093      1.00000
      6       2.8436      0.00712
      7       5.4099     -0.00000
      8       7.2725     -0.00000
      9       7.5306     -0.00000
     10       8.1185     -0.00000
     11       8.8643      0.00000
     12      10.4256      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9924      1.00000
      2      -8.7120      1.00000
      3      -6.8300      1.00000
      4      -4.2032      1.00000
      5      -0.8093      1.00000
      6       2.8436      0.00712
      7       5.4099     -0.00000
      8       7.2725     -0.00000
      9       7.5306     -0.00000
     10       8.1185     -0.00000
     11       8.8643      0.00000
     12      10.4256      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9924      1.00000
      2      -8.7120      1.00000
      3      -6.8300      1.00000
      4      -4.2032      1.00000
      5      -0.8093      1.00000
      6       2.8436      0.00712
      7       5.4099     -0.00000
      8       7.2725     -0.00000
      9       7.5306     -0.00000
     10       8.1185     -0.00000
     11       8.8643      0.00000
     12      10.4256      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4840      1.00000
      2      -7.1976      1.00000
      3      -5.3048      1.00000
      4      -2.6660      1.00000
      5       0.6702      1.00000
      6       3.3728     -0.00001
      7       4.4410     -0.00000
      8       4.9743     -0.00000
      9       6.4551     -0.00000
     10       6.8941     -0.00000
     11       8.6088      0.00000
     12       8.9566      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4840      1.00000
      2      -7.1976      1.00000
      3      -5.3048      1.00000
      4      -2.6660      1.00000
      5       0.6702      1.00000
      6       3.3728     -0.00001
      7       4.4410     -0.00000
      8       4.9743     -0.00000
      9       6.4551     -0.00000
     10       6.8941     -0.00000
     11       8.6079      0.00000
     12       8.9847      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4840      1.00000
      2      -7.1976      1.00000
      3      -5.3048      1.00000
      4      -2.6660      1.00000
      5       0.6702      1.00000
      6       3.3728     -0.00001
      7       4.4410     -0.00000
      8       4.9743     -0.00000
      9       6.4551     -0.00000
     10       6.8941     -0.00000
     11       8.6075      0.00000
     12       8.9745      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3653      1.00000
      2      -5.0717      1.00000
      3      -3.1795      1.00000
      4      -0.7610      1.00000
      5      -0.1765      1.00000
      6       1.1353      1.00000
      7       2.8556     -0.00620
      8       3.0478     -0.01322
      9       5.3995     -0.00000
     10       6.2786     -0.00000
     11       8.1941      0.00000
     12       8.6629      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3653      1.00000
      2      -5.0717      1.00000
      3      -3.1795      1.00000
      4      -0.7610      1.00000
      5      -0.1765      1.00000
      6       1.1353      1.00000
      7       2.8556     -0.00620
      8       3.0478     -0.01322
      9       5.3995     -0.00000
     10       6.2786     -0.00000
     11       8.1941      0.00000
     12       8.6629      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3653      1.00000
      2      -5.0717      1.00000
      3      -3.1795      1.00000
      4      -0.7610      1.00000
      5      -0.1765      1.00000
      6       1.1353      1.00000
      7       2.8556     -0.00620
      8       3.0478     -0.01322
      9       5.3995     -0.00000
     10       6.2786     -0.00000
     11       8.1941      0.00000
     12       8.6629      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6500      1.00000
      2      -3.6223      1.00000
      3      -2.3872      1.00000
      4      -2.3514      1.00000
      5      -0.7771      1.00000
      6       0.0396      1.00000
      7       2.2398      1.00387
      8       2.4654      1.03160
      9       5.2357     -0.00000
     10       5.5816     -0.00000
     11       8.2139      0.00000
     12       8.8903      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6500      1.00000
      2      -3.6223      1.00000
      3      -2.3872      1.00000
      4      -2.3514      1.00000
      5      -0.7771      1.00000
      6       0.0396      1.00000
      7       2.2398      1.00387
      8       2.4654      1.03160
      9       5.2357     -0.00000
     10       5.5816     -0.00000
     11       8.2139      0.00000
     12       8.8903      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6500      1.00000
      2      -3.6223      1.00000
      3      -2.3872      1.00000
      4      -2.3514      1.00000
      5      -0.7771      1.00000
      6       0.0396      1.00000
      7       2.2398      1.00387
      8       2.4654      1.03159
      9       5.2357     -0.00000
     10       5.5816     -0.00000
     11       8.2139      0.00000
     12       8.8903      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2936      1.00000
      2      -9.0145      1.00000
      3      -7.1348      1.00000
      4      -4.5129      1.00000
      5      -1.1134      1.00000
      6       2.5576      0.92814
      7       5.1717     -0.00000
      8       7.2330     -0.00000
      9       7.3024     -0.00000
     10      10.0737      0.00000
     11      10.0863      0.00000
     12      10.9073      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2936      1.00000
      2      -9.0145      1.00000
      3      -7.1348      1.00000
      4      -4.5129      1.00000
      5      -1.1134      1.00000
      6       2.5576      0.92814
      7       5.1717     -0.00000
      8       7.2330     -0.00000
      9       7.3024     -0.00000
     10      10.0737      0.00000
     11      10.0863      0.00000
     12      10.9059      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2936      1.00000
      2      -9.0145      1.00000
      3      -7.1348      1.00000
      4      -4.5129      1.00000
      5      -1.1134      1.00000
      6       2.5576      0.92814
      7       5.1717     -0.00000
      8       7.2330     -0.00000
      9       7.3024     -0.00000
     10      10.0737      0.00000
     11      10.0863      0.00000
     12      10.9035      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0876      1.00000
      2      -7.8039      1.00000
      3      -5.9149      1.00000
      4      -3.2771      1.00000
      5       0.0930      1.00000
      6       3.6397     -0.00000
      7       5.6906     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0561     -0.00000
     11       8.3723      0.00000
     12       8.5918      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0876      1.00000
      2      -7.8039      1.00000
      3      -5.9149      1.00000
      4      -3.2771      1.00000
      5       0.0930      1.00000
      6       3.6397     -0.00000
      7       5.6906     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0561     -0.00000
     11       8.3723      0.00000
     12       8.5918      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0876      1.00000
      2      -7.8039      1.00000
      3      -5.9149      1.00000
      4      -3.2771      1.00000
      5       0.0930      1.00000
      6       3.6397     -0.00000
      7       5.6906     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0561     -0.00000
     11       8.3723      0.00000
     12       8.5918      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0876      1.00000
      2      -7.8039      1.00000
      3      -5.9149      1.00000
      4      -3.2771      1.00000
      5       0.0930      1.00000
      6       3.6397     -0.00000
      7       5.6906     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0561     -0.00000
     11       8.3723      0.00000
     12       8.5918      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0876      1.00000
      2      -7.8039      1.00000
      3      -5.9149      1.00000
      4      -3.2771      1.00000
      5       0.0930      1.00000
      6       3.6397     -0.00000
      7       5.6906     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0561     -0.00000
     11       8.3723      0.00000
     12       8.5918      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0876      1.00000
      2      -7.8039      1.00000
      3      -5.9149      1.00000
      4      -3.2771      1.00000
      5       0.0930      1.00000
      6       3.6397     -0.00000
      7       5.6906     -0.00000
      8       6.3978     -0.00000
      9       7.0127     -0.00000
     10       8.0561     -0.00000
     11       8.3723      0.00000
     12       8.5918      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2736      1.00000
      2      -5.9835      1.00000
      3      -4.0862      1.00000
      4      -1.4630      1.00000
      5       1.4551      1.00000
      6       2.1861      1.00129
      7       3.2170     -0.00051
      8       4.9131     -0.00000
      9       5.4280     -0.00000
     10       7.0939     -0.00000
     11       7.4181     -0.00000
     12       8.0010     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2736      1.00000
      2      -5.9835      1.00000
      3      -4.0862      1.00000
      4      -1.4630      1.00000
      5       1.4551      1.00000
      6       2.1861      1.00129
      7       3.2170     -0.00051
      8       4.9131     -0.00000
      9       5.4280     -0.00000
     10       7.0939     -0.00000
     11       7.4181     -0.00000
     12       8.0010     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2736      1.00000
      2      -5.9835      1.00000
      3      -4.0862      1.00000
      4      -1.4630      1.00000
      5       1.4551      1.00000
      6       2.1861      1.00129
      7       3.2170     -0.00051
      8       4.9131     -0.00000
      9       5.4280     -0.00000
     10       7.0939     -0.00000
     11       7.4181     -0.00000
     12       8.0010     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2736      1.00000
      2      -5.9835      1.00000
      3      -4.0862      1.00000
      4      -1.4630      1.00000
      5       1.4551      1.00000
      6       2.1861      1.00129
      7       3.2170     -0.00051
      8       4.9131     -0.00000
      9       5.4280     -0.00000
     10       7.0939     -0.00000
     11       7.4181     -0.00000
     12       8.0010     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2736      1.00000
      2      -5.9835      1.00000
      3      -4.0862      1.00000
      4      -1.4630      1.00000
      5       1.4551      1.00000
      6       2.1861      1.00129
      7       3.2170     -0.00051
      8       4.9131     -0.00000
      9       5.4280     -0.00000
     10       7.0939     -0.00000
     11       7.4181     -0.00000
     12       8.0010     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2736      1.00000
      2      -5.9835      1.00000
      3      -4.0862      1.00000
      4      -1.4630      1.00000
      5       1.4551      1.00000
      6       2.1861      1.00129
      7       3.2170     -0.00051
      8       4.9131     -0.00000
      9       5.4280     -0.00000
     10       7.0939     -0.00000
     11       7.4181     -0.00000
     12       8.0010     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8461      1.00000
      2      -3.5566      1.00000
      3      -1.8336      1.00000
      4      -1.7238      1.00000
      5      -0.5418      1.00000
      6       1.0113      1.00000
      7       1.6919      1.00000
      8       4.0040     -0.00000
      9       4.2927     -0.00000
     10       6.6928     -0.00000
     11       6.9864     -0.00000
     12       7.7453     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8461      1.00000
      2      -3.5566      1.00000
      3      -1.8336      1.00000
      4      -1.7238      1.00000
      5      -0.5418      1.00000
      6       1.0113      1.00000
      7       1.6919      1.00000
      8       4.0040     -0.00000
      9       4.2927     -0.00000
     10       6.6928     -0.00000
     11       6.9864     -0.00000
     12       7.7453     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8461      1.00000
      2      -3.5566      1.00000
      3      -1.8336      1.00000
      4      -1.7238      1.00000
      5      -0.5418      1.00000
      6       1.0113      1.00000
      7       1.6919      1.00000
      8       4.0040     -0.00000
      9       4.2927     -0.00000
     10       6.6928     -0.00000
     11       6.9864     -0.00000
     12       7.7453     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8461      1.00000
      2      -3.5566      1.00000
      3      -1.8336      1.00000
      4      -1.7238      1.00000
      5      -0.5418      1.00000
      6       1.0113      1.00000
      7       1.6919      1.00000
      8       4.0040     -0.00000
      9       4.2927     -0.00000
     10       6.6928     -0.00000
     11       6.9864     -0.00000
     12       7.7453     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8461      1.00000
      2      -3.5566      1.00000
      3      -1.8336      1.00000
      4      -1.7238      1.00000
      5      -0.5418      1.00000
      6       1.0113      1.00000
      7       1.6919      1.00000
      8       4.0040     -0.00000
      9       4.2927     -0.00000
     10       6.6928     -0.00000
     11       6.9864     -0.00000
     12       7.7453     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8461      1.00000
      2      -3.5566      1.00000
      3      -1.8336      1.00000
      4      -1.7238      1.00000
      5      -0.5418      1.00000
      6       1.0113      1.00000
      7       1.6919      1.00000
      8       4.0040     -0.00000
      9       4.2927     -0.00000
     10       6.6928     -0.00000
     11       6.9864     -0.00000
     12       7.7453     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5757      1.00000
      2      -6.2875      1.00000
      3      -4.3901      1.00000
      4      -1.7517      1.00000
      5       1.5302      1.00000
      6       4.0967     -0.00000
      7       4.4106     -0.00000
      8       5.3008     -0.00000
      9       5.6031     -0.00000
     10       5.9178     -0.00000
     11       7.1025     -0.00000
     12       7.3496     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5757      1.00000
      2      -6.2875      1.00000
      3      -4.3901      1.00000
      4      -1.7517      1.00000
      5       1.5302      1.00000
      6       4.0967     -0.00000
      7       4.4106     -0.00000
      8       5.3008     -0.00000
      9       5.6031     -0.00000
     10       5.9178     -0.00000
     11       7.1025     -0.00000
     12       7.3496     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5757      1.00000
      2      -6.2875      1.00000
      3      -4.3901      1.00000
      4      -1.7517      1.00000
      5       1.5302      1.00000
      6       4.0967     -0.00000
      7       4.4106     -0.00000
      8       5.3008     -0.00000
      9       5.6031     -0.00000
     10       5.9178     -0.00000
     11       7.1025     -0.00000
     12       7.3496     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4502      1.00000
      2      -4.1617      1.00000
      3      -2.2746      1.00000
      4       0.1163      1.00000
      5       0.7207      1.00000
      6       1.9786      1.00000
      7       3.2787     -0.00010
      8       3.7271     -0.00000
      9       3.9975     -0.00000
     10       4.8920     -0.00000
     11       6.2821     -0.00000
     12       6.8514     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4502      1.00000
      2      -4.1617      1.00000
      3      -2.2746      1.00000
      4       0.1163      1.00000
      5       0.7207      1.00000
      6       1.9786      1.00000
      7       3.2787     -0.00010
      8       3.7271     -0.00000
      9       3.9975     -0.00000
     10       4.8920     -0.00000
     11       6.2821     -0.00000
     12       6.8514     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4502      1.00000
      2      -4.1617      1.00000
      3      -2.2746      1.00000
      4       0.1163      1.00000
      5       0.7207      1.00000
      6       1.9786      1.00000
      7       3.2787     -0.00010
      8       3.7271     -0.00000
      9       3.9975     -0.00000
     10       4.8920     -0.00000
     11       6.2821     -0.00000
     12       6.8514     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4502      1.00000
      2      -4.1617      1.00000
      3      -2.2746      1.00000
      4       0.1163      1.00000
      5       0.7207      1.00000
      6       1.9786      1.00000
      7       3.2787     -0.00010
      8       3.7271     -0.00000
      9       3.9975     -0.00000
     10       4.8920     -0.00000
     11       6.2821     -0.00000
     12       6.8514     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4502      1.00000
      2      -4.1617      1.00000
      3      -2.2746      1.00000
      4       0.1163      1.00000
      5       0.7207      1.00000
      6       1.9786      1.00000
      7       3.2787     -0.00010
      8       3.7271     -0.00000
      9       3.9975     -0.00000
     10       4.8920     -0.00000
     11       6.2821     -0.00000
     12       6.8514     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4502      1.00000
      2      -4.1617      1.00000
      3      -2.2746      1.00000
      4       0.1163      1.00000
      5       0.7207      1.00000
      6       1.9786      1.00000
      7       3.2787     -0.00010
      8       3.7271     -0.00000
      9       3.9975     -0.00000
     10       4.8920     -0.00000
     11       6.2821     -0.00000
     12       6.8514     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7350      1.00000
      2      -2.6993      1.00000
      3      -1.4787      1.00000
      4      -1.4672      1.00000
      5       0.0875      1.00000
      6       0.9214      1.00000
      7       2.8091      0.06286
      8       2.9027     -0.03293
      9       3.7689     -0.00000
     10       4.8100     -0.00000
     11       6.1340     -0.00000
     12       6.4672     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7349      1.00000
      2      -2.6993      1.00000
      3      -1.4787      1.00000
      4      -1.4672      1.00000
      5       0.0875      1.00000
      6       0.9214      1.00000
      7       2.8091      0.06286
      8       2.9027     -0.03293
      9       3.7689     -0.00000
     10       4.8100     -0.00000
     11       6.1340     -0.00000
     12       6.4672     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7350      1.00000
      2      -2.6993      1.00000
      3      -1.4787      1.00000
      4      -1.4672      1.00000
      5       0.0875      1.00000
      6       0.9214      1.00000
      7       2.8091      0.06286
      8       2.9027     -0.03293
      9       3.7689     -0.00000
     10       4.8100     -0.00000
     11       6.1340     -0.00000
     12       6.4672     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0137      1.00000
      2      -1.7523      1.00000
      3      -0.0482      1.00000
      4      -0.0080      1.00000
      5       0.0000      1.00000
      6       1.0743      1.00000
      7       1.3454      1.00000
      8       2.4456      1.03512
      9       3.5719     -0.00000
     10       3.8108     -0.00000
     11       5.8299     -0.00000
     12       6.0108     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0137      1.00000
      2      -1.7523      1.00000
      3      -0.0482      1.00000
      4      -0.0080      1.00000
      5       0.0000      1.00000
      6       1.0743      1.00000
      7       1.3454      1.00000
      8       2.4456      1.03512
      9       3.5719     -0.00000
     10       3.8108     -0.00000
     11       5.8299     -0.00000
     12       6.0089     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0137      1.00000
      2      -1.7523      1.00000
      3      -0.0482      1.00000
      4      -0.0080      1.00000
      5       0.0000      1.00000
      6       1.0743      1.00000
      7       1.3454      1.00000
      8       2.4456      1.03512
      9       3.5719     -0.00000
     10       3.8108     -0.00000
     11       5.8299     -0.00000
     12       6.0054     -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   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.771  -0.000   0.000
 -0.005  -0.009  -0.000   5.470   0.000  -0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.771
 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   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.771  -0.000   0.000
 -0.005  -0.009   0.000   5.470   0.000  -0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.771
 total augmentation occupancy for first ion, spin component:           1
116.615 -62.276   0.000  -0.126  -0.000  -0.000  -0.011   0.000
-62.276  33.258  -0.000   0.060   0.000   0.000   0.007  -0.000
  0.000  -0.000   2.072   0.000   0.000  -0.321  -0.000  -0.000
 -0.126   0.060   0.000   1.590  -0.000  -0.000  -0.244   0.000
 -0.000   0.000   0.000  -0.000   2.072  -0.000   0.000  -0.321
 -0.000   0.000  -0.321  -0.000  -0.000   0.050   0.000  -0.000
 -0.011   0.007  -0.000  -0.244   0.000   0.000   0.037  -0.000
  0.000  -0.000  -0.000   0.000  -0.321  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    114.0387: real time    114.9025
    FORNL :  cpu time      0.3499: real time      0.3547
    FORCOR:  cpu time      1.8736: real time      1.8853
    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
 -----------------------------------------------------------------------------------------------
   -.173E-05 -.465E-06 0.150E+03   0.387E-13 0.238E-13 -.149E+03   0.164E-05 0.158E-06 -.917E+00
   -.631E-06 0.115E-05 0.502E+02   -.116E-12 -.680E-13 -.506E+02   0.184E-05 -.105E-05 0.395E+00
   0.539E-06 0.958E-07 -.501E+02   0.118E-12 0.715E-13 0.505E+02   -.602E-06 -.546E-06 -.402E+00
   -.270E-05 0.203E-05 -.150E+03   -.401E-13 -.224E-13 0.149E+03   0.324E-05 -.180E-05 0.955E+00
 -----------------------------------------------------------------------------------------------
   -.532E-05 0.268E-05 -.101E-01   0.721E-15 0.484E-14 0.000E+00   0.612E-05 -.324E-05 0.309E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000      0.001519
      1.42873      0.82488      2.41742         0.000001      0.000000     -0.014293
      2.85746      1.64976      4.79931        -0.000000     -0.000000      0.006278
      0.00000      0.00000      7.21034        -0.000000      0.000000      0.006496
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001      0.022824


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98427484 eV

  energy  without entropy=      -10.98938845  energy(sigma->0) =      -10.98597938
 
 d Force = 0.5336532E-05[-0.107E-04, 0.214E-04]  d Energy = 0.1210082E-04-0.676E-05
 d Force =-0.2818644E+00[-0.282E+00,-0.282E+00]  d Ewald  =-0.2818644E+00 0.348E-09


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


    POTLOK:  cpu time      1.8819: real time      1.8934


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.138E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.8220
 eigenvalue spectrum of G is  7.8220  7.8220


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


    WAVPRE:  cpu time      0.0054: real time      0.0545
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0417: real time      0.0419
    POTLOK:  cpu time      1.8813: real time      1.8934
    EDDIAG:  cpu time    155.6042: real time    156.9086
    CHARGE:  cpu time      0.1557: real time      0.1571
 writing wavefunctions
     LOOP+:  cpu time   1221.9637: real time   1232.9712


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


    POTLOK:  cpu time      0.6495: real time      0.6559
    SETDIJ:  cpu time      1.2343: real time      1.2399
    TRIAL :  cpu time    156.0092: real time    157.3352
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    158.0564: real time    159.3968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1398050E-02  (-0.1223233E-02)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0036904 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       241.80523429
  -Hartree energ DENC   =      -473.93328994
  -exchange      EXHF   =        26.20307235
  -V(xc)+E(xc)   XCENC  =       -66.98758721
  PAW double counting   =     82507.54298962   -82426.76726175
  entropy T*S    EENTRO =         0.00538695
  eigenvalues    EBANDS =       -33.76077220
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98286741 eV

  energy without entropy =      -10.98825436  energy(sigma->0) =      -10.98466306
  exchange ACFDT corr.  =         0.00032855  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2377: real time      1.2437
    TRIAL :  cpu time    156.2049: real time    157.5302
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1561: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    158.2444: real time    159.5830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7102362E-03  (-0.4289808E-03)
 number of electron      12.0000000 magnetization       0.0000007
 augmentation part       -0.0036858 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       241.80523429
  -Hartree energ DENC   =      -473.45495674
  -exchange      EXHF   =        26.20015401
  -V(xc)+E(xc)   XCENC  =       -66.98862377
  PAW double counting   =     82512.46720526   -82431.69139717
  entropy T*S    EENTRO =         0.00543640
  eigenvalues    EBANDS =       -34.23601363
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98357764 eV

  energy without entropy =      -10.98901404  energy(sigma->0) =      -10.98538978
  exchange ACFDT corr.  =         0.00019877  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2394: real time      1.2453
    TRIAL :  cpu time    155.9758: real time    157.2919
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1564: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    158.0177: real time    159.3468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2524428E-03  (-0.3327703E-03)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0036871 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       241.80523429
  -Hartree energ DENC   =      -473.14257461
  -exchange      EXHF   =        26.19789176
  -V(xc)+E(xc)   XCENC  =       -66.98943582
  PAW double counting   =     82516.90429463   -82436.12842141
  entropy T*S    EENTRO =         0.00543575
  eigenvalues    EBANDS =       -34.54568848
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98383009 eV

  energy without entropy =      -10.98926584  energy(sigma->0) =      -10.98564200
  exchange ACFDT corr.  =         0.00037316  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2429: real time      1.2484
    TRIAL :  cpu time    155.8371: real time    157.1483
    CORREC:  cpu time      0.0023: real time      0.0027
    CHARGE:  cpu time      0.1563: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    157.8817: real time    159.2064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2089272E-03  (-0.1657426E-03)
 number of electron      12.0000000 magnetization       0.0000009
 augmentation part       -0.0036917 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       241.80523429
  -Hartree energ DENC   =      -473.18178677
  -exchange      EXHF   =        26.19752704
  -V(xc)+E(xc)   XCENC  =       -66.98959043
  PAW double counting   =     82519.72853344   -82438.95274503
  entropy T*S    EENTRO =         0.00541594
  eigenvalues    EBANDS =       -34.50608045
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98403901 eV

  energy without entropy =      -10.98945495  energy(sigma->0) =      -10.98584433
  exchange ACFDT corr.  =         0.00037454  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6483
    SETDIJ:  cpu time      1.2436: real time      1.2496
    TRIAL :  cpu time    156.0318: real time    157.3538
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1562: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    158.0770: real time    159.4121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1021134E-03  (-0.6808803E-04)
 number of electron      12.0000000 magnetization       0.0000011
 augmentation part       -0.0036946 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       241.80523429
  -Hartree energ DENC   =      -473.35163526
  -exchange      EXHF   =        26.19818612
  -V(xc)+E(xc)   XCENC  =       -66.98938342
  PAW double counting   =     82523.44371270   -82442.66800907
  entropy T*S    EENTRO =         0.00541036
  eigenvalues    EBANDS =       -34.33709557
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98414113 eV

  energy without entropy =      -10.98955149  energy(sigma->0) =      -10.98594458
  exchange ACFDT corr.  =         0.00036906  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2406: real time      1.2464
    TRIAL :  cpu time    155.7688: real time    157.1175
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1562: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.8108: real time    159.1731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3315264E-04  (-0.3448793E-04)
 number of electron      12.0000000 magnetization       0.0000013
 augmentation part       -0.0036938 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       241.80523429
  -Hartree energ DENC   =      -473.43465200
  -exchange      EXHF   =        26.19873381
  -V(xc)+E(xc)   XCENC  =       -66.98920479
  PAW double counting   =     82530.79418696   -82450.01856232
  entropy T*S    EENTRO =         0.00542319
  eigenvalues    EBANDS =       -34.25475374
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98417428 eV

  energy without entropy =      -10.98959747  energy(sigma->0) =      -10.98598201
  exchange ACFDT corr.  =         0.00036803  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2403: real time      1.2463
    TRIAL :  cpu time    156.0408: real time    157.3738
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    158.0827: real time    159.4289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2513902E-04  (-0.2544551E-04)
 number of electron      12.0000000 magnetization       0.0000014
 augmentation part       -0.0036904 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       241.80523429
  -Hartree energ DENC   =      -473.40382882
  -exchange      EXHF   =        26.19879838
  -V(xc)+E(xc)   XCENC  =       -66.98918181
  PAW double counting   =     82541.27729988   -82460.50167365
  entropy T*S    EENTRO =         0.00543935
  eigenvalues    EBANDS =       -34.28570402
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98419942 eV

  energy without entropy =      -10.98963877  energy(sigma->0) =      -10.98601253
  exchange ACFDT corr.  =         0.00037310  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6486
    SETDIJ:  cpu time      1.2406: real time      1.2462
    TRIAL :  cpu time    155.9901: real time    157.3150
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1564: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time    158.0324: real time    159.3705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1358298E-04  (-0.8368936E-05)
 number of electron      12.0000000 magnetization       0.0000014
 augmentation part       -0.0036859 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       241.80523429
  -Hartree energ DENC   =      -473.34758838
  -exchange      EXHF   =        26.19864670
  -V(xc)+E(xc)   XCENC  =       -66.98922916
  PAW double counting   =     82552.42909989   -82471.65348346
  entropy T*S    EENTRO =         0.00544772
  eigenvalues    EBANDS =       -34.34176538
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98421300 eV

  energy without entropy =      -10.98966073  energy(sigma->0) =      -10.98602891
  exchange ACFDT corr.  =         0.00037926  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2382: real time      1.2440
    TRIAL :  cpu time    156.1465: real time    157.4768
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1561: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    158.1862: real time    159.5301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6489485E-05  (-0.1001195E-04)
 number of electron      12.0000000 magnetization       0.0000014
 augmentation part       -0.0036813 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       241.80523429
  -Hartree energ DENC   =      -473.33296676
  -exchange      EXHF   =        26.19857643
  -V(xc)+E(xc)   XCENC  =       -66.98924738
  PAW double counting   =     82562.47641860   -82481.70077742
  entropy T*S    EENTRO =         0.00544955
  eigenvalues    EBANDS =       -34.35633813
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98421949 eV

  energy without entropy =      -10.98966904  energy(sigma->0) =      -10.98603601
  exchange ACFDT corr.  =         0.00038278  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2415: real time      1.2474
    TRIAL :  cpu time    155.8951: real time    157.2309
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    155.8753: real time    157.2041
    CHARGE:  cpu time      0.1558: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time    313.8136: real time    316.4912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6930524E-05  (-0.4151720E-05)
 number of electron      12.0000000 magnetization       0.0000013
 augmentation part       -0.0036770 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       241.80523429
  -Hartree energ DENC   =      -473.35325105
  -exchange      EXHF   =        26.19862376
  -V(xc)+E(xc)   XCENC  =       -66.98923293
  PAW double counting   =     82571.18420147   -82490.40854073
  entropy T*S    EENTRO =         0.00545105
  eigenvalues    EBANDS =       -34.33612236
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98422642 eV

  energy without entropy =      -10.98967747  energy(sigma->0) =      -10.98604344
  exchange ACFDT corr.  =         0.00038403  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9967


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5073       2 -70.4527       3 -70.4504       4 -70.5013
 
 
 
 E-fermi :   2.6780     XC(G=0):  -4.8237     alpha+bet : -8.1680

 Fermi energy:         2.6780332736

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1898      1.00000
      2      -9.9192      1.00000
      3      -8.0468      1.00000
      4      -5.4517      1.00000
      5      -2.0337      1.00000
      6       1.6386      1.00000
      7       4.4009     -0.00000
      8       6.4959     -0.00000
      9       6.5820     -0.00000
     10      10.6928      0.00000
     11      10.8566      0.00000
     12      15.7047      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8887      1.00000
      2      -9.6170      1.00000
      3      -7.7421      1.00000
      4      -5.1403      1.00000
      5      -1.7266      1.00000
      6       1.9488      1.00000
      7       4.6604     -0.00000
      8       6.7471     -0.00000
      9       6.8285     -0.00000
     10      10.8663      0.00000
     11      11.0711      0.00000
     12      12.0947      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8887      1.00000
      2      -9.6170      1.00000
      3      -7.7421      1.00000
      4      -5.1403      1.00000
      5      -1.7266      1.00000
      6       1.9488      1.00000
      7       4.6604     -0.00000
      8       6.7471     -0.00000
      9       6.8285     -0.00000
     10      10.8663      0.00000
     11      11.0711      0.00000
     12      12.0947      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8887      1.00000
      2      -9.6170      1.00000
      3      -7.7421      1.00000
      4      -5.1403      1.00000
      5      -1.7266      1.00000
      6       1.9488      1.00000
      7       4.6604     -0.00000
      8       6.7471     -0.00000
      9       6.8285     -0.00000
     10      10.8663      0.00000
     11      11.0711      0.00000
     12      12.0947      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9850      1.00000
      2      -8.7100      1.00000
      3      -6.8275      1.00000
      4      -4.2092      1.00000
      5      -0.8108      1.00000
      6       2.8338      0.01401
      7       5.4069     -0.00000
      8       7.2745     -0.00000
      9       7.5290     -0.00000
     10       8.1210     -0.00000
     11       8.8663      0.00000
     12      10.4272      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9850      1.00000
      2      -8.7100      1.00000
      3      -6.8275      1.00000
      4      -4.2092      1.00000
      5      -0.8108      1.00000
      6       2.8338      0.01401
      7       5.4069     -0.00000
      8       7.2745     -0.00000
      9       7.5290     -0.00000
     10       8.1210     -0.00000
     11       8.8663      0.00000
     12      10.4272      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9850      1.00000
      2      -8.7100      1.00000
      3      -6.8275      1.00000
      4      -4.2092      1.00000
      5      -0.8108      1.00000
      6       2.8338      0.01401
      7       5.4069     -0.00000
      8       7.2745     -0.00000
      9       7.5290     -0.00000
     10       8.1210     -0.00000
     11       8.8663      0.00000
     12      10.4272      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4765      1.00000
      2      -7.1955      1.00000
      3      -5.3022      1.00000
      4      -2.6718      1.00000
      5       0.6691      1.00000
      6       3.3773     -0.00000
      7       4.4371     -0.00000
      8       4.9733     -0.00000
      9       6.4565     -0.00000
     10       6.8928     -0.00000
     11       8.6033      0.00000
     12       8.9138      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4765      1.00000
      2      -7.1955      1.00000
      3      -5.3022      1.00000
      4      -2.6718      1.00000
      5       0.6691      1.00000
      6       3.3773     -0.00000
      7       4.4371     -0.00000
      8       4.9733     -0.00000
      9       6.4565     -0.00000
     10       6.8928     -0.00000
     11       8.6030      0.00000
     12       8.9377      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4765      1.00000
      2      -7.1955      1.00000
      3      -5.3022      1.00000
      4      -2.6718      1.00000
      5       0.6691      1.00000
      6       3.3773     -0.00000
      7       4.4371     -0.00000
      8       4.9733     -0.00000
      9       6.4565     -0.00000
     10       6.8928     -0.00000
     11       8.6029      0.00000
     12       8.9354      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3577      1.00000
      2      -5.0695      1.00000
      3      -3.1766      1.00000
      4      -0.7620      1.00000
      5      -0.1727      1.00000
      6       1.1367      1.00000
      7       2.8559     -0.00984
      8       3.0490     -0.01223
      9       5.3943     -0.00000
     10       6.2698     -0.00000
     11       8.1916      0.00000
     12       8.6622      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3577      1.00000
      2      -5.0695      1.00000
      3      -3.1766      1.00000
      4      -0.7620      1.00000
      5      -0.1727      1.00000
      6       1.1367      1.00000
      7       2.8559     -0.00984
      8       3.0490     -0.01223
      9       5.3943     -0.00000
     10       6.2698     -0.00000
     11       8.1916      0.00000
     12       8.6623      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3577      1.00000
      2      -5.0695      1.00000
      3      -3.1766      1.00000
      4      -0.7620      1.00000
      5      -0.1727      1.00000
      6       1.1367      1.00000
      7       2.8559     -0.00984
      8       3.0490     -0.01223
      9       5.3943     -0.00000
     10       6.2698     -0.00000
     11       8.1916      0.00000
     12       8.6622      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6428      1.00000
      2      -3.6142      1.00000
      3      -2.3849      1.00000
      4      -2.3489      1.00000
      5      -0.7738      1.00000
      6       0.0417      1.00000
      7       2.2349      1.00379
      8       2.4593      1.03195
      9       5.2354     -0.00000
     10       5.5794     -0.00000
     11       8.2057      0.00000
     12       8.8856      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6428      1.00000
      2      -3.6142      1.00000
      3      -2.3849      1.00000
      4      -2.3489      1.00000
      5      -0.7738      1.00000
      6       0.0417      1.00000
      7       2.2349      1.00379
      8       2.4593      1.03195
      9       5.2354     -0.00000
     10       5.5794     -0.00000
     11       8.2057      0.00000
     12       8.8856      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6428      1.00000
      2      -3.6142      1.00000
      3      -2.3849      1.00000
      4      -2.3489      1.00000
      5      -0.7738      1.00000
      6       0.0417      1.00000
      7       2.2349      1.00379
      8       2.4593      1.03195
      9       5.2354     -0.00000
     10       5.5794     -0.00000
     11       8.2057      0.00000
     12       8.8856      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2863      1.00000
      2      -9.0124      1.00000
      3      -7.1324      1.00000
      4      -4.5190      1.00000
      5      -1.1150      1.00000
      6       2.5475      0.93982
      7       5.1685     -0.00000
      8       7.2320     -0.00000
      9       7.3003     -0.00000
     10      10.0805      0.00000
     11      10.0926      0.00000
     12      10.9439      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2863      1.00000
      2      -9.0124      1.00000
      3      -7.1324      1.00000
      4      -4.5190      1.00000
      5      -1.1150      1.00000
      6       2.5475      0.93982
      7       5.1685     -0.00000
      8       7.2320     -0.00000
      9       7.3003     -0.00000
     10      10.0805      0.00000
     11      10.0925      0.00000
     12      10.9109      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2863      1.00000
      2      -9.0124      1.00000
      3      -7.1324      1.00000
      4      -4.5190      1.00000
      5      -1.1150      1.00000
      6       2.5475      0.93982
      7       5.1685     -0.00000
      8       7.2320     -0.00000
      9       7.3003     -0.00000
     10      10.0805      0.00000
     11      10.0925      0.00000
     12      10.9112      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0802      1.00000
      2      -7.8018      1.00000
      3      -5.9123      1.00000
      4      -3.2829      1.00000
      5       0.0917      1.00000
      6       3.6315     -0.00000
      7       5.6939     -0.00000
      8       6.3982     -0.00000
      9       7.0140     -0.00000
     10       8.0580     -0.00000
     11       8.3717      0.00000
     12       8.5939      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0802      1.00000
      2      -7.8018      1.00000
      3      -5.9123      1.00000
      4      -3.2829      1.00000
      5       0.0917      1.00000
      6       3.6315     -0.00000
      7       5.6939     -0.00000
      8       6.3982     -0.00000
      9       7.0140     -0.00000
     10       8.0580     -0.00000
     11       8.3717      0.00000
     12       8.5939      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0802      1.00000
      2      -7.8018      1.00000
      3      -5.9123      1.00000
      4      -3.2829      1.00000
      5       0.0917      1.00000
      6       3.6315     -0.00000
      7       5.6939     -0.00000
      8       6.3982     -0.00000
      9       7.0140     -0.00000
     10       8.0580     -0.00000
     11       8.3717      0.00000
     12       8.5939      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0802      1.00000
      2      -7.8018      1.00000
      3      -5.9123      1.00000
      4      -3.2829      1.00000
      5       0.0917      1.00000
      6       3.6315     -0.00000
      7       5.6939     -0.00000
      8       6.3982     -0.00000
      9       7.0140     -0.00000
     10       8.0580     -0.00000
     11       8.3717      0.00000
     12       8.5939      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0802      1.00000
      2      -7.8018      1.00000
      3      -5.9123      1.00000
      4      -3.2829      1.00000
      5       0.0917      1.00000
      6       3.6315     -0.00000
      7       5.6939     -0.00000
      8       6.3982     -0.00000
      9       7.0140     -0.00000
     10       8.0580     -0.00000
     11       8.3717      0.00000
     12       8.5939      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0802      1.00000
      2      -7.8018      1.00000
      3      -5.9123      1.00000
      4      -3.2829      1.00000
      5       0.0917      1.00000
      6       3.6315     -0.00000
      7       5.6939     -0.00000
      8       6.3982     -0.00000
      9       7.0140     -0.00000
     10       8.0580     -0.00000
     11       8.3717      0.00000
     12       8.5939      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2660      1.00000
      2      -5.9813      1.00000
      3      -4.0834      1.00000
      4      -1.4684      1.00000
      5       1.4590      1.00000
      6       2.1888      1.00151
      7       3.2186     -0.00044
      8       4.9159     -0.00000
      9       5.4203     -0.00000
     10       7.0930     -0.00000
     11       7.4174     -0.00000
     12       8.0012     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2660      1.00000
      2      -5.9813      1.00000
      3      -4.0834      1.00000
      4      -1.4684      1.00000
      5       1.4590      1.00000
      6       2.1888      1.00151
      7       3.2186     -0.00044
      8       4.9159     -0.00000
      9       5.4203     -0.00000
     10       7.0930     -0.00000
     11       7.4174     -0.00000
     12       8.0012     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2660      1.00000
      2      -5.9813      1.00000
      3      -4.0834      1.00000
      4      -1.4684      1.00000
      5       1.4590      1.00000
      6       2.1888      1.00151
      7       3.2186     -0.00044
      8       4.9159     -0.00000
      9       5.4203     -0.00000
     10       7.0930     -0.00000
     11       7.4174     -0.00000
     12       8.0012     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2660      1.00000
      2      -5.9813      1.00000
      3      -4.0834      1.00000
      4      -1.4684      1.00000
      5       1.4590      1.00000
      6       2.1888      1.00151
      7       3.2186     -0.00044
      8       4.9159     -0.00000
      9       5.4203     -0.00000
     10       7.0930     -0.00000
     11       7.4174     -0.00000
     12       8.0012     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2660      1.00000
      2      -5.9813      1.00000
      3      -4.0834      1.00000
      4      -1.4684      1.00000
      5       1.4590      1.00000
      6       2.1888      1.00151
      7       3.2186     -0.00044
      8       4.9159     -0.00000
      9       5.4203     -0.00000
     10       7.0930     -0.00000
     11       7.4174     -0.00000
     12       8.0012     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2660      1.00000
      2      -5.9813      1.00000
      3      -4.0834      1.00000
      4      -1.4684      1.00000
      5       1.4590      1.00000
      6       2.1888      1.00151
      7       3.2186     -0.00044
      8       4.9159     -0.00000
      9       5.4203     -0.00000
     10       7.0930     -0.00000
     11       7.4174     -0.00000
     12       8.0012     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8384      1.00000
      2      -3.5543      1.00000
      3      -1.8259      1.00000
      4      -1.7206      1.00000
      5      -0.5402      1.00000
      6       1.0089      1.00000
      7       1.6920      1.00000
      8       3.9995     -0.00000
      9       4.2912     -0.00000
     10       6.6975     -0.00000
     11       6.9842     -0.00000
     12       7.7418     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8384      1.00000
      2      -3.5543      1.00000
      3      -1.8259      1.00000
      4      -1.7206      1.00000
      5      -0.5401      1.00000
      6       1.0089      1.00000
      7       1.6920      1.00000
      8       3.9995     -0.00000
      9       4.2912     -0.00000
     10       6.6975     -0.00000
     11       6.9842     -0.00000
     12       7.7418     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8384      1.00000
      2      -3.5543      1.00000
      3      -1.8259      1.00000
      4      -1.7206      1.00000
      5      -0.5402      1.00000
      6       1.0089      1.00000
      7       1.6920      1.00000
      8       3.9995     -0.00000
      9       4.2912     -0.00000
     10       6.6975     -0.00000
     11       6.9842     -0.00000
     12       7.7418     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8384      1.00000
      2      -3.5543      1.00000
      3      -1.8259      1.00000
      4      -1.7206      1.00000
      5      -0.5402      1.00000
      6       1.0089      1.00000
      7       1.6920      1.00000
      8       3.9995     -0.00000
      9       4.2912     -0.00000
     10       6.6975     -0.00000
     11       6.9842     -0.00000
     12       7.7418     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8384      1.00000
      2      -3.5543      1.00000
      3      -1.8259      1.00000
      4      -1.7206      1.00000
      5      -0.5402      1.00000
      6       1.0089      1.00000
      7       1.6920      1.00000
      8       3.9995     -0.00000
      9       4.2912     -0.00000
     10       6.6975     -0.00000
     11       6.9842     -0.00000
     12       7.7418     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8384      1.00000
      2      -3.5543      1.00000
      3      -1.8259      1.00000
      4      -1.7206      1.00000
      5      -0.5401      1.00000
      6       1.0089      1.00000
      7       1.6920      1.00000
      8       3.9995     -0.00000
      9       4.2912     -0.00000
     10       6.6975     -0.00000
     11       6.9842     -0.00000
     12       7.7418     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5681      1.00000
      2      -6.2853      1.00000
      3      -4.3874      1.00000
      4      -1.7572      1.00000
      5       1.5295      1.00000
      6       4.1011     -0.00000
      7       4.4173     -0.00000
      8       5.3001     -0.00000
      9       5.6053     -0.00000
     10       5.9148     -0.00000
     11       7.1047     -0.00000
     12       7.3488     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5681      1.00000
      2      -6.2853      1.00000
      3      -4.3874      1.00000
      4      -1.7572      1.00000
      5       1.5295      1.00000
      6       4.1011     -0.00000
      7       4.4173     -0.00000
      8       5.3001     -0.00000
      9       5.6053     -0.00000
     10       5.9148     -0.00000
     11       7.1047     -0.00000
     12       7.3488     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5681      1.00000
      2      -6.2853      1.00000
      3      -4.3874      1.00000
      4      -1.7572      1.00000
      5       1.5295      1.00000
      6       4.1011     -0.00000
      7       4.4173     -0.00000
      8       5.3001     -0.00000
      9       5.6053     -0.00000
     10       5.9148     -0.00000
     11       7.1047     -0.00000
     12       7.3488     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4424      1.00000
      2      -4.1594      1.00000
      3      -2.2715      1.00000
      4       0.1154      1.00000
      5       0.7249      1.00000
      6       1.9805      1.00000
      7       3.2831     -0.00008
      8       3.7311     -0.00000
      9       3.9982     -0.00000
     10       4.8932     -0.00000
     11       6.2795     -0.00000
     12       6.8512     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4424      1.00000
      2      -4.1594      1.00000
      3      -2.2715      1.00000
      4       0.1154      1.00000
      5       0.7249      1.00000
      6       1.9805      1.00000
      7       3.2831     -0.00008
      8       3.7311     -0.00000
      9       3.9982     -0.00000
     10       4.8932     -0.00000
     11       6.2795     -0.00000
     12       6.8512     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4424      1.00000
      2      -4.1594      1.00000
      3      -2.2715      1.00000
      4       0.1154      1.00000
      5       0.7249      1.00000
      6       1.9805      1.00000
      7       3.2831     -0.00008
      8       3.7311     -0.00000
      9       3.9982     -0.00000
     10       4.8932     -0.00000
     11       6.2795     -0.00000
     12       6.8512     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4424      1.00000
      2      -4.1594      1.00000
      3      -2.2715      1.00000
      4       0.1154      1.00000
      5       0.7249      1.00000
      6       1.9805      1.00000
      7       3.2831     -0.00008
      8       3.7311     -0.00000
      9       3.9982     -0.00000
     10       4.8932     -0.00000
     11       6.2795     -0.00000
     12       6.8512     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4424      1.00000
      2      -4.1594      1.00000
      3      -2.2715      1.00000
      4       0.1154      1.00000
      5       0.7249      1.00000
      6       1.9805      1.00000
      7       3.2831     -0.00008
      8       3.7311     -0.00000
      9       3.9982     -0.00000
     10       4.8932     -0.00000
     11       6.2795     -0.00000
     12       6.8512     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4424      1.00000
      2      -4.1594      1.00000
      3      -2.2715      1.00000
      4       0.1154      1.00000
      5       0.7249      1.00000
      6       1.9805      1.00000
      7       3.2831     -0.00008
      8       3.7311     -0.00000
      9       3.9982     -0.00000
     10       4.8932     -0.00000
     11       6.2795     -0.00000
     12       6.8512     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7275      1.00000
      2      -2.6910      1.00000
      3      -1.4758      1.00000
      4      -1.4651      1.00000
      5       0.0909      1.00000
      6       0.9236      1.00000
      7       2.8128      0.04684
      8       2.8992     -0.03306
      9       3.7673     -0.00000
     10       4.8107     -0.00000
     11       6.1337     -0.00000
     12       6.4695     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7275      1.00000
      2      -2.6910      1.00000
      3      -1.4758      1.00000
      4      -1.4651      1.00000
      5       0.0909      1.00000
      6       0.9236      1.00000
      7       2.8128      0.04684
      8       2.8992     -0.03306
      9       3.7673     -0.00000
     10       4.8107     -0.00000
     11       6.1337     -0.00000
     12       6.4695     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7275      1.00000
      2      -2.6910      1.00000
      3      -1.4758      1.00000
      4      -1.4651      1.00000
      5       0.0909      1.00000
      6       0.9236      1.00000
      7       2.8128      0.04684
      8       2.8992     -0.03306
      9       3.7673     -0.00000
     10       4.8107     -0.00000
     11       6.1337     -0.00000
     12       6.4695     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0057      1.00000
      2      -1.7498      1.00000
      3      -0.0421      1.00000
      4       0.0015      1.00000
      5       0.0045      1.00000
      6       1.0759      1.00000
      7       1.3474      1.00000
      8       2.4468      1.03461
      9       3.5687     -0.00000
     10       3.8127     -0.00000
     11       5.8249     -0.00000
     12       6.0070     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0057      1.00000
      2      -1.7498      1.00000
      3      -0.0421      1.00000
      4       0.0015      1.00000
      5       0.0045      1.00000
      6       1.0759      1.00000
      7       1.3474      1.00000
      8       2.4468      1.03461
      9       3.5687     -0.00000
     10       3.8127     -0.00000
     11       5.8250     -0.00000
     12       6.0175     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0057      1.00000
      2      -1.7498      1.00000
      3      -0.0421      1.00000
      4       0.0015      1.00000
      5       0.0045      1.00000
      6       1.0759      1.00000
      7       1.3474      1.00000
      8       2.4468      1.03461
      9       3.5687     -0.00000
     10       3.8127     -0.00000
     11       5.8251     -0.00000
     12       6.0065     -0.00000
 Fermi energy:         2.6780332736

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1898      1.00000
      2      -9.9192      1.00000
      3      -8.0468      1.00000
      4      -5.4517      1.00000
      5      -2.0337      1.00000
      6       1.6386      1.00000
      7       4.4009     -0.00000
      8       6.4959     -0.00000
      9       6.5820     -0.00000
     10      10.6928      0.00000
     11      10.8566      0.00000
     12      15.7207      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8887      1.00000
      2      -9.6170      1.00000
      3      -7.7421      1.00000
      4      -5.1403      1.00000
      5      -1.7266      1.00000
      6       1.9488      1.00000
      7       4.6603     -0.00000
      8       6.7471     -0.00000
      9       6.8285     -0.00000
     10      10.8663      0.00000
     11      11.0711      0.00000
     12      12.0947      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8887      1.00000
      2      -9.6170      1.00000
      3      -7.7421      1.00000
      4      -5.1403      1.00000
      5      -1.7266      1.00000
      6       1.9488      1.00000
      7       4.6603     -0.00000
      8       6.7471     -0.00000
      9       6.8285     -0.00000
     10      10.8663      0.00000
     11      11.0711      0.00000
     12      12.0947      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8887      1.00000
      2      -9.6170      1.00000
      3      -7.7421      1.00000
      4      -5.1403      1.00000
      5      -1.7266      1.00000
      6       1.9488      1.00000
      7       4.6603     -0.00000
      8       6.7471     -0.00000
      9       6.8285     -0.00000
     10      10.8663      0.00000
     11      11.0711      0.00000
     12      12.0947      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9850      1.00000
      2      -8.7100      1.00000
      3      -6.8275      1.00000
      4      -4.2092      1.00000
      5      -0.8108      1.00000
      6       2.8338      0.01400
      7       5.4069     -0.00000
      8       7.2745     -0.00000
      9       7.5290     -0.00000
     10       8.1210     -0.00000
     11       8.8663      0.00000
     12      10.4272      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9850      1.00000
      2      -8.7100      1.00000
      3      -6.8275      1.00000
      4      -4.2092      1.00000
      5      -0.8108      1.00000
      6       2.8338      0.01400
      7       5.4069     -0.00000
      8       7.2745     -0.00000
      9       7.5290     -0.00000
     10       8.1210     -0.00000
     11       8.8663      0.00000
     12      10.4272      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9850      1.00000
      2      -8.7100      1.00000
      3      -6.8275      1.00000
      4      -4.2092      1.00000
      5      -0.8108      1.00000
      6       2.8338      0.01400
      7       5.4069     -0.00000
      8       7.2745     -0.00000
      9       7.5290     -0.00000
     10       8.1210     -0.00000
     11       8.8663      0.00000
     12      10.4272      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4765      1.00000
      2      -7.1955      1.00000
      3      -5.3022      1.00000
      4      -2.6718      1.00000
      5       0.6691      1.00000
      6       3.3773     -0.00000
      7       4.4371     -0.00000
      8       4.9733     -0.00000
      9       6.4565     -0.00000
     10       6.8927     -0.00000
     11       8.6043      0.00000
     12       8.9526      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4765      1.00000
      2      -7.1955      1.00000
      3      -5.3022      1.00000
      4      -2.6718      1.00000
      5       0.6691      1.00000
      6       3.3773     -0.00000
      7       4.4371     -0.00000
      8       4.9733     -0.00000
      9       6.4565     -0.00000
     10       6.8928     -0.00000
     11       8.6035      0.00000
     12       8.9822      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4765      1.00000
      2      -7.1955      1.00000
      3      -5.3022      1.00000
      4      -2.6718      1.00000
      5       0.6691      1.00000
      6       3.3773     -0.00000
      7       4.4371     -0.00000
      8       4.9733     -0.00000
      9       6.4565     -0.00000
     10       6.8928     -0.00000
     11       8.6032      0.00000
     12       8.9707      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3577      1.00000
      2      -5.0695      1.00000
      3      -3.1766      1.00000
      4      -0.7620      1.00000
      5      -0.1727      1.00000
      6       1.1367      1.00000
      7       2.8559     -0.00984
      8       3.0490     -0.01223
      9       5.3943     -0.00000
     10       6.2698     -0.00000
     11       8.1916      0.00000
     12       8.6622      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3577      1.00000
      2      -5.0695      1.00000
      3      -3.1766      1.00000
      4      -0.7620      1.00000
      5      -0.1727      1.00000
      6       1.1367      1.00000
      7       2.8559     -0.00984
      8       3.0490     -0.01223
      9       5.3943     -0.00000
     10       6.2698     -0.00000
     11       8.1916      0.00000
     12       8.6622      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3577      1.00000
      2      -5.0695      1.00000
      3      -3.1766      1.00000
      4      -0.7620      1.00000
      5      -0.1727      1.00000
      6       1.1367      1.00000
      7       2.8559     -0.00984
      8       3.0490     -0.01223
      9       5.3943     -0.00000
     10       6.2698     -0.00000
     11       8.1916      0.00000
     12       8.6622      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6428      1.00000
      2      -3.6142      1.00000
      3      -2.3849      1.00000
      4      -2.3489      1.00000
      5      -0.7738      1.00000
      6       0.0417      1.00000
      7       2.2349      1.00380
      8       2.4593      1.03195
      9       5.2354     -0.00000
     10       5.5794     -0.00000
     11       8.2057      0.00000
     12       8.8856      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6428      1.00000
      2      -3.6142      1.00000
      3      -2.3849      1.00000
      4      -2.3489      1.00000
      5      -0.7738      1.00000
      6       0.0417      1.00000
      7       2.2349      1.00379
      8       2.4593      1.03195
      9       5.2354     -0.00000
     10       5.5794     -0.00000
     11       8.2057      0.00000
     12       8.8856      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6428      1.00000
      2      -3.6142      1.00000
      3      -2.3849      1.00000
      4      -2.3489      1.00000
      5      -0.7738      1.00000
      6       0.0417      1.00000
      7       2.2349      1.00379
      8       2.4593      1.03195
      9       5.2354     -0.00000
     10       5.5794     -0.00000
     11       8.2057      0.00000
     12       8.8856      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2863      1.00000
      2      -9.0124      1.00000
      3      -7.1324      1.00000
      4      -4.5190      1.00000
      5      -1.1150      1.00000
      6       2.5475      0.93981
      7       5.1685     -0.00000
      8       7.2320     -0.00000
      9       7.3003     -0.00000
     10      10.0805      0.00000
     11      10.0925      0.00000
     12      10.9076      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2863      1.00000
      2      -9.0124      1.00000
      3      -7.1324      1.00000
      4      -4.5190      1.00000
      5      -1.1150      1.00000
      6       2.5475      0.93981
      7       5.1685     -0.00000
      8       7.2320     -0.00000
      9       7.3003     -0.00000
     10      10.0806      0.00000
     11      10.0925      0.00000
     12      10.9056      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2863      1.00000
      2      -9.0124      1.00000
      3      -7.1324      1.00000
      4      -4.5190      1.00000
      5      -1.1150      1.00000
      6       2.5475      0.93981
      7       5.1685     -0.00000
      8       7.2320     -0.00000
      9       7.3003     -0.00000
     10      10.0805      0.00000
     11      10.0925      0.00000
     12      10.9039      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0802      1.00000
      2      -7.8018      1.00000
      3      -5.9123      1.00000
      4      -3.2829      1.00000
      5       0.0917      1.00000
      6       3.6315     -0.00000
      7       5.6939     -0.00000
      8       6.3982     -0.00000
      9       7.0140     -0.00000
     10       8.0580     -0.00000
     11       8.3717      0.00000
     12       8.5940      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0802      1.00000
      2      -7.8018      1.00000
      3      -5.9123      1.00000
      4      -3.2829      1.00000
      5       0.0917      1.00000
      6       3.6315     -0.00000
      7       5.6939     -0.00000
      8       6.3982     -0.00000
      9       7.0140     -0.00000
     10       8.0580     -0.00000
     11       8.3717      0.00000
     12       8.5940      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0802      1.00000
      2      -7.8018      1.00000
      3      -5.9123      1.00000
      4      -3.2829      1.00000
      5       0.0917      1.00000
      6       3.6315     -0.00000
      7       5.6939     -0.00000
      8       6.3982     -0.00000
      9       7.0140     -0.00000
     10       8.0580     -0.00000
     11       8.3717      0.00000
     12       8.5940      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0802      1.00000
      2      -7.8018      1.00000
      3      -5.9123      1.00000
      4      -3.2829      1.00000
      5       0.0917      1.00000
      6       3.6315     -0.00000
      7       5.6939     -0.00000
      8       6.3982     -0.00000
      9       7.0140     -0.00000
     10       8.0580     -0.00000
     11       8.3717      0.00000
     12       8.5940      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0802      1.00000
      2      -7.8018      1.00000
      3      -5.9123      1.00000
      4      -3.2829      1.00000
      5       0.0917      1.00000
      6       3.6315     -0.00000
      7       5.6939     -0.00000
      8       6.3982     -0.00000
      9       7.0140     -0.00000
     10       8.0580     -0.00000
     11       8.3717      0.00000
     12       8.5940      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0802      1.00000
      2      -7.8018      1.00000
      3      -5.9123      1.00000
      4      -3.2829      1.00000
      5       0.0917      1.00000
      6       3.6315     -0.00000
      7       5.6939     -0.00000
      8       6.3982     -0.00000
      9       7.0140     -0.00000
     10       8.0580     -0.00000
     11       8.3717      0.00000
     12       8.5940      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2660      1.00000
      2      -5.9813      1.00000
      3      -4.0834      1.00000
      4      -1.4684      1.00000
      5       1.4590      1.00000
      6       2.1888      1.00151
      7       3.2186     -0.00044
      8       4.9159     -0.00000
      9       5.4203     -0.00000
     10       7.0929     -0.00000
     11       7.4174     -0.00000
     12       8.0012     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2660      1.00000
      2      -5.9813      1.00000
      3      -4.0834      1.00000
      4      -1.4684      1.00000
      5       1.4590      1.00000
      6       2.1888      1.00151
      7       3.2186     -0.00044
      8       4.9159     -0.00000
      9       5.4203     -0.00000
     10       7.0929     -0.00000
     11       7.4174     -0.00000
     12       8.0012     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2660      1.00000
      2      -5.9813      1.00000
      3      -4.0834      1.00000
      4      -1.4684      1.00000
      5       1.4590      1.00000
      6       2.1888      1.00151
      7       3.2186     -0.00044
      8       4.9159     -0.00000
      9       5.4203     -0.00000
     10       7.0929     -0.00000
     11       7.4174     -0.00000
     12       8.0012     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2660      1.00000
      2      -5.9813      1.00000
      3      -4.0834      1.00000
      4      -1.4684      1.00000
      5       1.4590      1.00000
      6       2.1888      1.00151
      7       3.2186     -0.00044
      8       4.9159     -0.00000
      9       5.4203     -0.00000
     10       7.0929     -0.00000
     11       7.4174     -0.00000
     12       8.0012     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2660      1.00000
      2      -5.9813      1.00000
      3      -4.0834      1.00000
      4      -1.4684      1.00000
      5       1.4590      1.00000
      6       2.1888      1.00151
      7       3.2186     -0.00044
      8       4.9159     -0.00000
      9       5.4203     -0.00000
     10       7.0929     -0.00000
     11       7.4174     -0.00000
     12       8.0012     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2660      1.00000
      2      -5.9813      1.00000
      3      -4.0834      1.00000
      4      -1.4684      1.00000
      5       1.4590      1.00000
      6       2.1888      1.00151
      7       3.2186     -0.00044
      8       4.9159     -0.00000
      9       5.4203     -0.00000
     10       7.0929     -0.00000
     11       7.4174     -0.00000
     12       8.0012     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8384      1.00000
      2      -3.5543      1.00000
      3      -1.8259      1.00000
      4      -1.7206      1.00000
      5      -0.5402      1.00000
      6       1.0089      1.00000
      7       1.6920      1.00000
      8       3.9995     -0.00000
      9       4.2912     -0.00000
     10       6.6975     -0.00000
     11       6.9842     -0.00000
     12       7.7418     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8384      1.00000
      2      -3.5543      1.00000
      3      -1.8259      1.00000
      4      -1.7206      1.00000
      5      -0.5402      1.00000
      6       1.0089      1.00000
      7       1.6920      1.00000
      8       3.9995     -0.00000
      9       4.2912     -0.00000
     10       6.6975     -0.00000
     11       6.9842     -0.00000
     12       7.7418     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8384      1.00000
      2      -3.5543      1.00000
      3      -1.8259      1.00000
      4      -1.7206      1.00000
      5      -0.5402      1.00000
      6       1.0089      1.00000
      7       1.6920      1.00000
      8       3.9995     -0.00000
      9       4.2912     -0.00000
     10       6.6975     -0.00000
     11       6.9842     -0.00000
     12       7.7418     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8384      1.00000
      2      -3.5543      1.00000
      3      -1.8259      1.00000
      4      -1.7206      1.00000
      5      -0.5402      1.00000
      6       1.0089      1.00000
      7       1.6920      1.00000
      8       3.9995     -0.00000
      9       4.2912     -0.00000
     10       6.6975     -0.00000
     11       6.9842     -0.00000
     12       7.7418     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8384      1.00000
      2      -3.5543      1.00000
      3      -1.8259      1.00000
      4      -1.7206      1.00000
      5      -0.5402      1.00000
      6       1.0089      1.00000
      7       1.6920      1.00000
      8       3.9995     -0.00000
      9       4.2912     -0.00000
     10       6.6975     -0.00000
     11       6.9842     -0.00000
     12       7.7418     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8384      1.00000
      2      -3.5543      1.00000
      3      -1.8259      1.00000
      4      -1.7206      1.00000
      5      -0.5401      1.00000
      6       1.0089      1.00000
      7       1.6920      1.00000
      8       3.9995     -0.00000
      9       4.2912     -0.00000
     10       6.6975     -0.00000
     11       6.9842     -0.00000
     12       7.7418     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5681      1.00000
      2      -6.2853      1.00000
      3      -4.3874      1.00000
      4      -1.7572      1.00000
      5       1.5295      1.00000
      6       4.1011     -0.00000
      7       4.4173     -0.00000
      8       5.3001     -0.00000
      9       5.6053     -0.00000
     10       5.9148     -0.00000
     11       7.1047     -0.00000
     12       7.3488     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5681      1.00000
      2      -6.2853      1.00000
      3      -4.3874      1.00000
      4      -1.7572      1.00000
      5       1.5295      1.00000
      6       4.1011     -0.00000
      7       4.4173     -0.00000
      8       5.3001     -0.00000
      9       5.6053     -0.00000
     10       5.9148     -0.00000
     11       7.1047     -0.00000
     12       7.3488     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5681      1.00000
      2      -6.2853      1.00000
      3      -4.3874      1.00000
      4      -1.7572      1.00000
      5       1.5295      1.00000
      6       4.1011     -0.00000
      7       4.4173     -0.00000
      8       5.3001     -0.00000
      9       5.6053     -0.00000
     10       5.9148     -0.00000
     11       7.1047     -0.00000
     12       7.3488     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4424      1.00000
      2      -4.1594      1.00000
      3      -2.2715      1.00000
      4       0.1154      1.00000
      5       0.7249      1.00000
      6       1.9805      1.00000
      7       3.2831     -0.00008
      8       3.7311     -0.00000
      9       3.9982     -0.00000
     10       4.8932     -0.00000
     11       6.2795     -0.00000
     12       6.8512     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4424      1.00000
      2      -4.1594      1.00000
      3      -2.2715      1.00000
      4       0.1154      1.00000
      5       0.7249      1.00000
      6       1.9805      1.00000
      7       3.2831     -0.00008
      8       3.7311     -0.00000
      9       3.9982     -0.00000
     10       4.8932     -0.00000
     11       6.2795     -0.00000
     12       6.8512     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4424      1.00000
      2      -4.1594      1.00000
      3      -2.2715      1.00000
      4       0.1154      1.00000
      5       0.7249      1.00000
      6       1.9805      1.00000
      7       3.2831     -0.00008
      8       3.7311     -0.00000
      9       3.9982     -0.00000
     10       4.8932     -0.00000
     11       6.2795     -0.00000
     12       6.8512     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4424      1.00000
      2      -4.1594      1.00000
      3      -2.2715      1.00000
      4       0.1154      1.00000
      5       0.7249      1.00000
      6       1.9805      1.00000
      7       3.2831     -0.00008
      8       3.7311     -0.00000
      9       3.9982     -0.00000
     10       4.8932     -0.00000
     11       6.2795     -0.00000
     12       6.8512     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4424      1.00000
      2      -4.1594      1.00000
      3      -2.2715      1.00000
      4       0.1154      1.00000
      5       0.7249      1.00000
      6       1.9805      1.00000
      7       3.2831     -0.00008
      8       3.7311     -0.00000
      9       3.9982     -0.00000
     10       4.8932     -0.00000
     11       6.2795     -0.00000
     12       6.8512     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4424      1.00000
      2      -4.1594      1.00000
      3      -2.2715      1.00000
      4       0.1154      1.00000
      5       0.7249      1.00000
      6       1.9805      1.00000
      7       3.2831     -0.00008
      8       3.7311     -0.00000
      9       3.9982     -0.00000
     10       4.8932     -0.00000
     11       6.2795     -0.00000
     12       6.8512     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7275      1.00000
      2      -2.6910      1.00000
      3      -1.4758      1.00000
      4      -1.4651      1.00000
      5       0.0909      1.00000
      6       0.9236      1.00000
      7       2.8128      0.04684
      8       2.8992     -0.03306
      9       3.7673     -0.00000
     10       4.8107     -0.00000
     11       6.1337     -0.00000
     12       6.4695     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7275      1.00000
      2      -2.6910      1.00000
      3      -1.4758      1.00000
      4      -1.4651      1.00000
      5       0.0909      1.00000
      6       0.9236      1.00000
      7       2.8128      0.04685
      8       2.8992     -0.03306
      9       3.7673     -0.00000
     10       4.8107     -0.00000
     11       6.1337     -0.00000
     12       6.4695     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7275      1.00000
      2      -2.6910      1.00000
      3      -1.4758      1.00000
      4      -1.4651      1.00000
      5       0.0909      1.00000
      6       0.9236      1.00000
      7       2.8128      0.04684
      8       2.8992     -0.03306
      9       3.7673     -0.00000
     10       4.8107     -0.00000
     11       6.1337     -0.00000
     12       6.4695     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0057      1.00000
      2      -1.7498      1.00000
      3      -0.0421      1.00000
      4       0.0015      1.00000
      5       0.0045      1.00000
      6       1.0759      1.00000
      7       1.3474      1.00000
      8       2.4468      1.03461
      9       3.5687     -0.00000
     10       3.8127     -0.00000
     11       5.8249     -0.00000
     12       6.0032     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0057      1.00000
      2      -1.7498      1.00000
      3      -0.0421      1.00000
      4       0.0015      1.00000
      5       0.0045      1.00000
      6       1.0759      1.00000
      7       1.3474      1.00000
      8       2.4468      1.03461
      9       3.5687     -0.00000
     10       3.8127     -0.00000
     11       5.8250     -0.00000
     12       6.0012     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0057      1.00000
      2      -1.7498      1.00000
      3      -0.0421      1.00000
      4       0.0015      1.00000
      5       0.0045      1.00000
      6       1.0759      1.00000
      7       1.3474      1.00000
      8       2.4468      1.03461
      9       3.5687     -0.00000
     10       3.8127     -0.00000
     11       5.8250     -0.00000
     12       5.9976     -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   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470   0.000  -0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.772
 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   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470   0.000  -0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
116.620 -62.279   0.000  -0.125  -0.000  -0.000  -0.011   0.000
-62.279  33.260  -0.000   0.059   0.000   0.000   0.007  -0.000
  0.000  -0.000   2.072  -0.000  -0.000  -0.321   0.000   0.000
 -0.125   0.059  -0.000   1.589  -0.000  -0.000  -0.244   0.000
 -0.000   0.000  -0.000  -0.000   2.072   0.000  -0.000  -0.321
 -0.000   0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
 -0.011   0.007   0.000  -0.244  -0.000   0.000   0.037   0.000
  0.000  -0.000   0.000   0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    113.9891: real time    114.8518
    FORNL :  cpu time      0.3506: real time      0.3555
    FORCOR:  cpu time      1.8759: 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
 -----------------------------------------------------------------------------------------------
   -.872E-06 -.115E-05 0.150E+03   0.380E-13 0.229E-13 -.149E+03   0.886E-06 0.109E-05 -.917E+00
   -.129E-06 -.161E-05 0.501E+02   -.121E-12 -.727E-13 -.505E+02   0.180E-06 0.184E-05 0.400E+00
   -.231E-05 0.258E-05 -.500E+02   0.121E-12 0.751E-13 0.504E+02   0.332E-05 -.280E-05 -.423E+00
   -.288E-05 0.605E-06 -.150E+03   -.370E-13 -.204E-13 0.149E+03   0.329E-05 -.730E-06 0.940E+00
 -----------------------------------------------------------------------------------------------
   -.685E-05 0.313E-06 0.363E-02   0.721E-15 0.484E-14 0.000E+00   0.768E-05 -.605E-06 0.211E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.018700
      1.42873      0.82488      2.41860        -0.000001     -0.000000      0.000448
      2.85746      1.64976      4.80439         0.000001      0.000000     -0.010958
      0.00000      0.00000      7.21702        -0.000000     -0.000000     -0.008190
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.003303


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98422642 eV

  energy  without entropy=      -10.98967747  energy(sigma->0) =      -10.98604344
 
 d Force =-0.2569065E-04[-0.110E-03, 0.584E-04]  d Energy =-0.4842300E-04 0.227E-04
 d Force = 0.1193854E+01[ 0.119E+01, 0.119E+01]  d Ewald  = 0.1193854E+01-0.268E-07


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


    POTLOK:  cpu time      1.8803: real time      1.8919


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.904E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.7767
 eigenvalue spectrum of G is  4.7767


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


    WAVPRE:  cpu time      0.0054: real time      0.0598
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0404: real time      0.0406
    POTLOK:  cpu time      1.8817: real time      1.8942
    EDDIAG:  cpu time    156.4459: real time    157.7886
    CHARGE:  cpu time      0.1558: real time      0.1576
 writing wavefunctions
     LOOP+:  cpu time   2013.3378: real time   2031.0021


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


    POTLOK:  cpu time      0.6502: real time      0.6558
    SETDIJ:  cpu time      1.2436: real time      1.2496
    TRIAL :  cpu time    156.0405: real time    157.3854
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1561: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    158.0974: real time    159.4561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2481743E-03  (-0.2323753E-03)
 number of electron      12.0000000 magnetization       0.0000011
 augmentation part       -0.0036617 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.32871757
  -Hartree energ DENC   =      -473.60689321
  -exchange      EXHF   =        26.20013590
  -V(xc)+E(xc)   XCENC  =       -66.98873863
  PAW double counting   =     82580.72744526   -82499.95194124
  entropy T*S    EENTRO =         0.00535415
  eigenvalues    EBANDS =       -34.60751831
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98397132 eV

  energy without entropy =      -10.98932547  energy(sigma->0) =      -10.98575604
  exchange ACFDT corr.  =         0.00036069  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6484
    SETDIJ:  cpu time      1.2441: real time      1.2500
    TRIAL :  cpu time    156.0289: real time    157.3998
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1562: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time    158.0748: real time    159.4591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394620E-03  (-0.8280731E-04)
 number of electron      12.0000000 magnetization       0.0000011
 augmentation part       -0.0036590 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.32871757
  -Hartree energ DENC   =      -473.81602111
  -exchange      EXHF   =        26.20140527
  -V(xc)+E(xc)   XCENC  =       -66.98828551
  PAW double counting   =     82581.51452381   -82500.73904697
  entropy T*S    EENTRO =         0.00533084
  eigenvalues    EBANDS =       -34.40019114
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98411078 eV

  energy without entropy =      -10.98944162  energy(sigma->0) =      -10.98588773
  exchange ACFDT corr.  =         0.00034844  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6494
    SETDIJ:  cpu time      1.2441: real time      1.2499
    TRIAL :  cpu time    155.7936: real time    157.1323
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1559: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time    157.8399: real time    159.1919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5227384E-04  (-0.6526495E-04)
 number of electron      12.0000000 magnetization       0.0000011
 augmentation part       -0.0036549 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.32871757
  -Hartree energ DENC   =      -473.95817185
  -exchange      EXHF   =        26.20240640
  -V(xc)+E(xc)   XCENC  =       -66.98792409
  PAW double counting   =     82584.62437330   -82503.84893029
  entropy T*S    EENTRO =         0.00533133
  eigenvalues    EBANDS =       -34.25939808
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98416305 eV

  energy without entropy =      -10.98949438  energy(sigma->0) =      -10.98594016
  exchange ACFDT corr.  =         0.00033967  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2420: real time      1.2477
    TRIAL :  cpu time    155.9785: real time    157.3470
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1561: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time    158.0221: real time    159.4039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4510855E-04  (-0.3772882E-04)
 number of electron      12.0000000 magnetization       0.0000011
 augmentation part       -0.0036504 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.32871757
  -Hartree energ DENC   =      -473.95256599
  -exchange      EXHF   =        26.20260883
  -V(xc)+E(xc)   XCENC  =       -66.98784662
  PAW double counting   =     82589.39679873   -82508.62136198
  entropy T*S    EENTRO =         0.00534137
  eigenvalues    EBANDS =       -34.26532318
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98420816 eV

  energy without entropy =      -10.98954953  energy(sigma->0) =      -10.98598862
  exchange ACFDT corr.  =         0.00033923  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6491
    SETDIJ:  cpu time      1.2444: real time      1.2501
    TRIAL :  cpu time    155.9016: real time    157.2645
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1558: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    157.9477: real time    159.3240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2617936E-04  (-0.1781891E-04)
 number of electron      12.0000000 magnetization       0.0000011
 augmentation part       -0.0036465 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.32871757
  -Hartree energ DENC   =      -473.88110508
  -exchange      EXHF   =        26.20236196
  -V(xc)+E(xc)   XCENC  =       -66.98793171
  PAW double counting   =     82594.03060293   -82513.25516101
  entropy T*S    EENTRO =         0.00534566
  eigenvalues    EBANDS =       -34.33649351
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98423434 eV

  energy without entropy =      -10.98958000  energy(sigma->0) =      -10.98601623
  exchange ACFDT corr.  =         0.00034225  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2426: real time      1.2485
    TRIAL :  cpu time    155.2521: real time    156.5888
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1552: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    157.2959: real time    158.6456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055737E-04  (-0.8895075E-05)
 number of electron      12.0000000 magnetization       0.0000011
 augmentation part       -0.0036435 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.32871757
  -Hartree energ DENC   =      -473.84068926
  -exchange      EXHF   =        26.20216246
  -V(xc)+E(xc)   XCENC  =       -66.98800046
  PAW double counting   =     82597.31933503   -82516.54385659
  entropy T*S    EENTRO =         0.00534170
  eigenvalues    EBANDS =       -34.37669246
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98424490 eV

  energy without entropy =      -10.98958660  energy(sigma->0) =      -10.98602547
  exchange ACFDT corr.  =         0.00034339  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2429: real time      1.2485
    TRIAL :  cpu time    155.4091: real time    156.7589
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    155.2513: real time    156.5594
    CHARGE:  cpu time      0.1553: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time    312.7043: real time    315.3751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7112569E-05  (-0.7045379E-05)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0036412 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.32871757
  -Hartree energ DENC   =      -473.85101109
  -exchange      EXHF   =        26.20221925
  -V(xc)+E(xc)   XCENC  =       -66.98800045
  PAW double counting   =     82599.45252908   -82518.67703006
  entropy T*S    EENTRO =         0.00533550
  eigenvalues    EBANDS =       -34.36638731
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98425201 eV

  energy without entropy =      -10.98958751  energy(sigma->0) =      -10.98603051
  exchange ACFDT corr.  =         0.00034177  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8970


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5092       2 -70.4564       3 -70.4520       4 -70.4989
 
 
 
 E-fermi :   2.6781     XC(G=0):  -4.8229     alpha+bet : -8.1680

 Fermi energy:         2.6781421005

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1958      1.00000
      2      -9.9216      1.00000
      3      -8.0488      1.00000
      4      -5.4502      1.00000
      5      -2.0340      1.00000
      6       1.6424      1.00000
      7       4.4038     -0.00000
      8       6.4977     -0.00000
      9       6.5848     -0.00000
     10      10.6955      0.00000
     11      10.8573      0.00000
     12      15.6986      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.6195      1.00000
      3      -7.7440      1.00000
      4      -5.1388      1.00000
      5      -1.7268      1.00000
      6       1.9525      1.00000
      7       4.6631     -0.00000
      8       6.7489     -0.00000
      9       6.8312     -0.00000
     10      10.8685      0.00000
     11      11.0718      0.00000
     12      12.0896      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.6195      1.00000
      3      -7.7440      1.00000
      4      -5.1388      1.00000
      5      -1.7268      1.00000
      6       1.9525      1.00000
      7       4.6631     -0.00000
      8       6.7489     -0.00000
      9       6.8312     -0.00000
     10      10.8685      0.00000
     11      11.0718      0.00000
     12      12.0896      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.6195      1.00000
      3      -7.7440      1.00000
      4      -5.1388      1.00000
      5      -1.7268      1.00000
      6       1.9525      1.00000
      7       4.6631     -0.00000
      8       6.7489     -0.00000
      9       6.8312     -0.00000
     10      10.8685      0.00000
     11      11.0718      0.00000
     12      12.0896      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9911      1.00000
      2      -8.7124      1.00000
      3      -6.8295      1.00000
      4      -4.2078      1.00000
      5      -0.8112      1.00000
      6       2.8372      0.01146
      7       5.4095     -0.00000
      8       7.2739     -0.00000
      9       7.5311     -0.00000
     10       8.1183     -0.00000
     11       8.8640      0.00000
     12      10.4256      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9911      1.00000
      2      -8.7124      1.00000
      3      -6.8295      1.00000
      4      -4.2078      1.00000
      5      -0.8112      1.00000
      6       2.8372      0.01146
      7       5.4095     -0.00000
      8       7.2739     -0.00000
      9       7.5311     -0.00000
     10       8.1183     -0.00000
     11       8.8640      0.00000
     12      10.4256      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9911      1.00000
      2      -8.7124      1.00000
      3      -6.8295      1.00000
      4      -4.2078      1.00000
      5      -0.8112      1.00000
      6       2.8372      0.01146
      7       5.4095     -0.00000
      8       7.2739     -0.00000
      9       7.5311     -0.00000
     10       8.1183     -0.00000
     11       8.8640      0.00000
     12      10.4256      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4826      1.00000
      2      -7.1980      1.00000
      3      -5.3043      1.00000
      4      -2.6704      1.00000
      5       0.6685      1.00000
      6       3.3731     -0.00000
      7       4.4378     -0.00000
      8       4.9721     -0.00000
      9       6.4554     -0.00000
     10       6.8943     -0.00000
     11       8.6053      0.00000
     12       8.9147      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4826      1.00000
      2      -7.1980      1.00000
      3      -5.3043      1.00000
      4      -2.6704      1.00000
      5       0.6685      1.00000
      6       3.3731     -0.00000
      7       4.4378     -0.00000
      8       4.9721     -0.00000
      9       6.4554     -0.00000
     10       6.8943     -0.00000
     11       8.6050      0.00000
     12       8.9380      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4826      1.00000
      2      -7.1980      1.00000
      3      -5.3043      1.00000
      4      -2.6704      1.00000
      5       0.6685      1.00000
      6       3.3731     -0.00000
      7       4.4378     -0.00000
      8       4.9721     -0.00000
      9       6.4554     -0.00000
     10       6.8943     -0.00000
     11       8.6050      0.00000
     12       8.9355      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3638      1.00000
      2      -5.0720      1.00000
      3      -3.1788      1.00000
      4      -0.7633      1.00000
      5      -0.1766      1.00000
      6       1.1347      1.00000
      7       2.8551     -0.00886
      8       3.0472     -0.01261
      9       5.3954     -0.00000
     10       6.2729     -0.00000
     11       8.1923      0.00000
     12       8.6634      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3638      1.00000
      2      -5.0720      1.00000
      3      -3.1788      1.00000
      4      -0.7633      1.00000
      5      -0.1766      1.00000
      6       1.1347      1.00000
      7       2.8551     -0.00886
      8       3.0472     -0.01261
      9       5.3954     -0.00000
     10       6.2729     -0.00000
     11       8.1923      0.00000
     12       8.6635      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3638      1.00000
      2      -5.0720      1.00000
      3      -3.1788      1.00000
      4      -0.7633      1.00000
      5      -0.1766      1.00000
      6       1.1347      1.00000
      7       2.8551     -0.00886
      8       3.0472     -0.01261
      9       5.3954     -0.00000
     10       6.2729     -0.00000
     11       8.1923      0.00000
     12       8.6634      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6488      1.00000
      2      -3.6205      1.00000
      3      -2.3877      1.00000
      4      -2.3514      1.00000
      5      -0.7761      1.00000
      6       0.0400      1.00000
      7       2.2363      1.00386
      8       2.4604      1.03181
      9       5.2347     -0.00000
     10       5.5792     -0.00000
     11       8.2087      0.00000
     12       8.8868      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6488      1.00000
      2      -3.6205      1.00000
      3      -2.3877      1.00000
      4      -2.3514      1.00000
      5      -0.7761      1.00000
      6       0.0400      1.00000
      7       2.2363      1.00386
      8       2.4604      1.03181
      9       5.2347     -0.00000
     10       5.5792     -0.00000
     11       8.2087      0.00000
     12       8.8868      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6488      1.00000
      2      -3.6205      1.00000
      3      -2.3877      1.00000
      4      -2.3514      1.00000
      5      -0.7761      1.00000
      6       0.0400      1.00000
      7       2.2363      1.00386
      8       2.4604      1.03181
      9       5.2347     -0.00000
     10       5.5792     -0.00000
     11       8.2087      0.00000
     12       8.8868      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2923      1.00000
      2      -9.0149      1.00000
      3      -7.1344      1.00000
      4      -4.5175      1.00000
      5      -1.1154      1.00000
      6       2.5511      0.93583
      7       5.1712     -0.00000
      8       7.2336     -0.00000
      9       7.3028     -0.00000
     10      10.0753      0.00000
     11      10.0869      0.00000
     12      10.9419      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2923      1.00000
      2      -9.0149      1.00000
      3      -7.1344      1.00000
      4      -4.5175      1.00000
      5      -1.1154      1.00000
      6       2.5511      0.93583
      7       5.1712     -0.00000
      8       7.2336     -0.00000
      9       7.3028     -0.00000
     10      10.0753      0.00000
     11      10.0869      0.00000
     12      10.9097      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2923      1.00000
      2      -9.0149      1.00000
      3      -7.1344      1.00000
      4      -4.5175      1.00000
      5      -1.1154      1.00000
      6       2.5511      0.93583
      7       5.1712     -0.00000
      8       7.2336     -0.00000
      9       7.3028     -0.00000
     10      10.0753      0.00000
     11      10.0869      0.00000
     12      10.9100      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.8043      1.00000
      3      -5.9144      1.00000
      4      -3.2816      1.00000
      5       0.0913      1.00000
      6       3.6342     -0.00000
      7       5.6910     -0.00000
      8       6.3984     -0.00000
      9       7.0118     -0.00000
     10       8.0575     -0.00000
     11       8.3727      0.00000
     12       8.5920      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.8043      1.00000
      3      -5.9144      1.00000
      4      -3.2816      1.00000
      5       0.0913      1.00000
      6       3.6342     -0.00000
      7       5.6910     -0.00000
      8       6.3984     -0.00000
      9       7.0118     -0.00000
     10       8.0575     -0.00000
     11       8.3727      0.00000
     12       8.5920      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.8043      1.00000
      3      -5.9144      1.00000
      4      -3.2816      1.00000
      5       0.0913      1.00000
      6       3.6342     -0.00000
      7       5.6910     -0.00000
      8       6.3984     -0.00000
      9       7.0118     -0.00000
     10       8.0575     -0.00000
     11       8.3727      0.00000
     12       8.5920      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.8043      1.00000
      3      -5.9144      1.00000
      4      -3.2816      1.00000
      5       0.0913      1.00000
      6       3.6342     -0.00000
      7       5.6910     -0.00000
      8       6.3984     -0.00000
      9       7.0118     -0.00000
     10       8.0575     -0.00000
     11       8.3727      0.00000
     12       8.5920      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.8043      1.00000
      3      -5.9144      1.00000
      4      -3.2816      1.00000
      5       0.0913      1.00000
      6       3.6342     -0.00000
      7       5.6910     -0.00000
      8       6.3984     -0.00000
      9       7.0118     -0.00000
     10       8.0575     -0.00000
     11       8.3727      0.00000
     12       8.5920      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.8043      1.00000
      3      -5.9144      1.00000
      4      -3.2816      1.00000
      5       0.0913      1.00000
      6       3.6342     -0.00000
      7       5.6910     -0.00000
      8       6.3984     -0.00000
      9       7.0118     -0.00000
     10       8.0575     -0.00000
     11       8.3727      0.00000
     12       8.5920      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2722      1.00000
      2      -5.9839      1.00000
      3      -4.0855      1.00000
      4      -1.4672      1.00000
      5       1.4552      1.00000
      6       2.1860      1.00141
      7       3.2164     -0.00047
      8       4.9138     -0.00000
      9       5.4228     -0.00000
     10       7.0917     -0.00000
     11       7.4169     -0.00000
     12       8.0012     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2722      1.00000
      2      -5.9839      1.00000
      3      -4.0855      1.00000
      4      -1.4672      1.00000
      5       1.4552      1.00000
      6       2.1860      1.00141
      7       3.2164     -0.00047
      8       4.9138     -0.00000
      9       5.4228     -0.00000
     10       7.0917     -0.00000
     11       7.4169     -0.00000
     12       8.0012     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2722      1.00000
      2      -5.9839      1.00000
      3      -4.0855      1.00000
      4      -1.4672      1.00000
      5       1.4552      1.00000
      6       2.1860      1.00141
      7       3.2164     -0.00047
      8       4.9138     -0.00000
      9       5.4228     -0.00000
     10       7.0917     -0.00000
     11       7.4169     -0.00000
     12       8.0012     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2722      1.00000
      2      -5.9839      1.00000
      3      -4.0855      1.00000
      4      -1.4672      1.00000
      5       1.4552      1.00000
      6       2.1860      1.00141
      7       3.2164     -0.00047
      8       4.9138     -0.00000
      9       5.4228     -0.00000
     10       7.0917     -0.00000
     11       7.4169     -0.00000
     12       8.0012     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2722      1.00000
      2      -5.9839      1.00000
      3      -4.0855      1.00000
      4      -1.4672      1.00000
      5       1.4552      1.00000
      6       2.1860      1.00141
      7       3.2164     -0.00047
      8       4.9138     -0.00000
      9       5.4228     -0.00000
     10       7.0917     -0.00000
     11       7.4169     -0.00000
     12       8.0012     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2722      1.00000
      2      -5.9839      1.00000
      3      -4.0855      1.00000
      4      -1.4672      1.00000
      5       1.4552      1.00000
      6       2.1860      1.00141
      7       3.2164     -0.00047
      8       4.9138     -0.00000
      9       5.4228     -0.00000
     10       7.0917     -0.00000
     11       7.4169     -0.00000
     12       8.0012     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8446      1.00000
      2      -3.5569      1.00000
      3      -1.8320      1.00000
      4      -1.7231      1.00000
      5      -0.5423      1.00000
      6       1.0091      1.00000
      7       1.6908      1.00000
      8       4.0004     -0.00000
      9       4.2907     -0.00000
     10       6.6933     -0.00000
     11       6.9842     -0.00000
     12       7.7423     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8446      1.00000
      2      -3.5569      1.00000
      3      -1.8320      1.00000
      4      -1.7231      1.00000
      5      -0.5423      1.00000
      6       1.0091      1.00000
      7       1.6908      1.00000
      8       4.0004     -0.00000
      9       4.2907     -0.00000
     10       6.6933     -0.00000
     11       6.9842     -0.00000
     12       7.7423     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8446      1.00000
      2      -3.5569      1.00000
      3      -1.8320      1.00000
      4      -1.7231      1.00000
      5      -0.5423      1.00000
      6       1.0091      1.00000
      7       1.6908      1.00000
      8       4.0004     -0.00000
      9       4.2907     -0.00000
     10       6.6933     -0.00000
     11       6.9842     -0.00000
     12       7.7423     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8446      1.00000
      2      -3.5569      1.00000
      3      -1.8320      1.00000
      4      -1.7231      1.00000
      5      -0.5423      1.00000
      6       1.0091      1.00000
      7       1.6908      1.00000
      8       4.0004     -0.00000
      9       4.2907     -0.00000
     10       6.6933     -0.00000
     11       6.9842     -0.00000
     12       7.7423     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8446      1.00000
      2      -3.5569      1.00000
      3      -1.8320      1.00000
      4      -1.7231      1.00000
      5      -0.5423      1.00000
      6       1.0091      1.00000
      7       1.6908      1.00000
      8       4.0004     -0.00000
      9       4.2907     -0.00000
     10       6.6933     -0.00000
     11       6.9842     -0.00000
     12       7.7423     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8446      1.00000
      2      -3.5569      1.00000
      3      -1.8320      1.00000
      4      -1.7231      1.00000
      5      -0.5423      1.00000
      6       1.0091      1.00000
      7       1.6908      1.00000
      8       4.0004     -0.00000
      9       4.2907     -0.00000
     10       6.6933     -0.00000
     11       6.9842     -0.00000
     12       7.7423     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5742      1.00000
      2      -6.2878      1.00000
      3      -4.3895      1.00000
      4      -1.7560      1.00000
      5       1.5287      1.00000
      6       4.0970     -0.00000
      7       4.4118     -0.00000
      8       5.2991     -0.00000
      9       5.6031     -0.00000
     10       5.9146     -0.00000
     11       7.1025     -0.00000
     12       7.3496     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5742      1.00000
      2      -6.2878      1.00000
      3      -4.3895      1.00000
      4      -1.7560      1.00000
      5       1.5287      1.00000
      6       4.0970     -0.00000
      7       4.4118     -0.00000
      8       5.2991     -0.00000
      9       5.6031     -0.00000
     10       5.9146     -0.00000
     11       7.1025     -0.00000
     12       7.3496     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5742      1.00000
      2      -6.2878      1.00000
      3      -4.3895      1.00000
      4      -1.7560      1.00000
      5       1.5287      1.00000
      6       4.0970     -0.00000
      7       4.4118     -0.00000
      8       5.2991     -0.00000
      9       5.6031     -0.00000
     10       5.9146     -0.00000
     11       7.1025     -0.00000
     12       7.3496     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4486      1.00000
      2      -4.1620      1.00000
      3      -2.2738      1.00000
      4       0.1141      1.00000
      5       0.7208      1.00000
      6       1.9782      1.00000
      7       3.2794     -0.00009
      8       3.7279     -0.00000
      9       3.9965     -0.00000
     10       4.8913     -0.00000
     11       6.2799     -0.00000
     12       6.8501     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4486      1.00000
      2      -4.1620      1.00000
      3      -2.2738      1.00000
      4       0.1141      1.00000
      5       0.7208      1.00000
      6       1.9782      1.00000
      7       3.2794     -0.00009
      8       3.7279     -0.00000
      9       3.9965     -0.00000
     10       4.8913     -0.00000
     11       6.2799     -0.00000
     12       6.8501     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4486      1.00000
      2      -4.1620      1.00000
      3      -2.2738      1.00000
      4       0.1141      1.00000
      5       0.7208      1.00000
      6       1.9782      1.00000
      7       3.2794     -0.00009
      8       3.7279     -0.00000
      9       3.9965     -0.00000
     10       4.8913     -0.00000
     11       6.2799     -0.00000
     12       6.8501     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4486      1.00000
      2      -4.1620      1.00000
      3      -2.2738      1.00000
      4       0.1141      1.00000
      5       0.7208      1.00000
      6       1.9782      1.00000
      7       3.2794     -0.00009
      8       3.7279     -0.00000
      9       3.9965     -0.00000
     10       4.8913     -0.00000
     11       6.2799     -0.00000
     12       6.8501     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4486      1.00000
      2      -4.1620      1.00000
      3      -2.2738      1.00000
      4       0.1141      1.00000
      5       0.7208      1.00000
      6       1.9782      1.00000
      7       3.2794     -0.00009
      8       3.7279     -0.00000
      9       3.9965     -0.00000
     10       4.8913     -0.00000
     11       6.2799     -0.00000
     12       6.8501     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4486      1.00000
      2      -4.1620      1.00000
      3      -2.2738      1.00000
      4       0.1141      1.00000
      5       0.7208      1.00000
      6       1.9782      1.00000
      7       3.2794     -0.00009
      8       3.7279     -0.00000
      9       3.9965     -0.00000
     10       4.8913     -0.00000
     11       6.2799     -0.00000
     12       6.8501     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7336      1.00000
      2      -2.6974      1.00000
      3      -1.4786      1.00000
      4      -1.4677      1.00000
      5       0.0885      1.00000
      6       0.9218      1.00000
      7       2.8089      0.05292
      8       2.8998     -0.03309
      9       3.7661     -0.00000
     10       4.8092     -0.00000
     11       6.1333     -0.00000
     12       6.4673     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7336      1.00000
      2      -2.6974      1.00000
      3      -1.4786      1.00000
      4      -1.4677      1.00000
      5       0.0885      1.00000
      6       0.9218      1.00000
      7       2.8089      0.05292
      8       2.8998     -0.03309
      9       3.7661     -0.00000
     10       4.8092     -0.00000
     11       6.1333     -0.00000
     12       6.4673     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7336      1.00000
      2      -2.6974      1.00000
      3      -1.4786      1.00000
      4      -1.4677      1.00000
      5       0.0885      1.00000
      6       0.9218      1.00000
      7       2.8089      0.05292
      8       2.8998     -0.03309
      9       3.7661     -0.00000
     10       4.8092     -0.00000
     11       6.1333     -0.00000
     12       6.4673     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0120      1.00000
      2      -1.7525      1.00000
      3      -0.0468      1.00000
      4      -0.0046      1.00000
      5      -0.0001      1.00000
      6       1.0732      1.00000
      7       1.3456      1.00000
      8       2.4456      1.03480
      9       3.5689     -0.00000
     10       3.8111     -0.00000
     11       5.8263     -0.00000
     12       6.0076     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0120      1.00000
      2      -1.7525      1.00000
      3      -0.0468      1.00000
      4      -0.0046      1.00000
      5      -0.0001      1.00000
      6       1.0732      1.00000
      7       1.3456      1.00000
      8       2.4456      1.03480
      9       3.5689     -0.00000
     10       3.8111     -0.00000
     11       5.8264     -0.00000
     12       6.0180     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0120      1.00000
      2      -1.7525      1.00000
      3      -0.0468      1.00000
      4      -0.0046      1.00000
      5      -0.0001      1.00000
      6       1.0732      1.00000
      7       1.3456      1.00000
      8       2.4456      1.03480
      9       3.5689     -0.00000
     10       3.8111     -0.00000
     11       5.8265     -0.00000
     12       6.0071     -0.00000
 Fermi energy:         2.6781421005

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1958      1.00000
      2      -9.9216      1.00000
      3      -8.0488      1.00000
      4      -5.4502      1.00000
      5      -2.0340      1.00000
      6       1.6424      1.00000
      7       4.4038     -0.00000
      8       6.4977     -0.00000
      9       6.5848     -0.00000
     10      10.6955      0.00000
     11      10.8573      0.00000
     12      15.7151      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.6195      1.00000
      3      -7.7440      1.00000
      4      -5.1388      1.00000
      5      -1.7268      1.00000
      6       1.9525      1.00000
      7       4.6631     -0.00000
      8       6.7489     -0.00000
      9       6.8312     -0.00000
     10      10.8685      0.00000
     11      11.0718      0.00000
     12      12.0896      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.6195      1.00000
      3      -7.7440      1.00000
      4      -5.1388      1.00000
      5      -1.7268      1.00000
      6       1.9525      1.00000
      7       4.6631     -0.00000
      8       6.7489     -0.00000
      9       6.8312     -0.00000
     10      10.8685      0.00000
     11      11.0718      0.00000
     12      12.0896      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.6195      1.00000
      3      -7.7440      1.00000
      4      -5.1388      1.00000
      5      -1.7268      1.00000
      6       1.9525      1.00000
      7       4.6631     -0.00000
      8       6.7489     -0.00000
      9       6.8312     -0.00000
     10      10.8685      0.00000
     11      11.0718      0.00000
     12      12.0896      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9911      1.00000
      2      -8.7124      1.00000
      3      -6.8295      1.00000
      4      -4.2078      1.00000
      5      -0.8112      1.00000
      6       2.8372      0.01145
      7       5.4095     -0.00000
      8       7.2739     -0.00000
      9       7.5311     -0.00000
     10       8.1183     -0.00000
     11       8.8640      0.00000
     12      10.4256      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9911      1.00000
      2      -8.7124      1.00000
      3      -6.8295      1.00000
      4      -4.2078      1.00000
      5      -0.8112      1.00000
      6       2.8372      0.01145
      7       5.4095     -0.00000
      8       7.2739     -0.00000
      9       7.5311     -0.00000
     10       8.1183     -0.00000
     11       8.8640      0.00000
     12      10.4256      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9911      1.00000
      2      -8.7124      1.00000
      3      -6.8295      1.00000
      4      -4.2078      1.00000
      5      -0.8112      1.00000
      6       2.8372      0.01145
      7       5.4095     -0.00000
      8       7.2739     -0.00000
      9       7.5311     -0.00000
     10       8.1183     -0.00000
     11       8.8640      0.00000
     12      10.4256      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4826      1.00000
      2      -7.1980      1.00000
      3      -5.3043      1.00000
      4      -2.6704      1.00000
      5       0.6685      1.00000
      6       3.3731     -0.00000
      7       4.4378     -0.00000
      8       4.9721     -0.00000
      9       6.4554     -0.00000
     10       6.8943     -0.00000
     11       8.6061      0.00000
     12       8.9534      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4826      1.00000
      2      -7.1980      1.00000
      3      -5.3043      1.00000
      4      -2.6704      1.00000
      5       0.6685      1.00000
      6       3.3731     -0.00000
      7       4.4378     -0.00000
      8       4.9721     -0.00000
      9       6.4554     -0.00000
     10       6.8943     -0.00000
     11       8.6054      0.00000
     12       8.9831      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4826      1.00000
      2      -7.1980      1.00000
      3      -5.3043      1.00000
      4      -2.6704      1.00000
      5       0.6685      1.00000
      6       3.3731     -0.00000
      7       4.4378     -0.00000
      8       4.9721     -0.00000
      9       6.4554     -0.00000
     10       6.8943     -0.00000
     11       8.6052      0.00000
     12       8.9711      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3638      1.00000
      2      -5.0720      1.00000
      3      -3.1788      1.00000
      4      -0.7633      1.00000
      5      -0.1766      1.00000
      6       1.1347      1.00000
      7       2.8551     -0.00886
      8       3.0472     -0.01261
      9       5.3954     -0.00000
     10       6.2729     -0.00000
     11       8.1923      0.00000
     12       8.6634      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3638      1.00000
      2      -5.0720      1.00000
      3      -3.1788      1.00000
      4      -0.7633      1.00000
      5      -0.1766      1.00000
      6       1.1347      1.00000
      7       2.8551     -0.00886
      8       3.0472     -0.01261
      9       5.3954     -0.00000
     10       6.2729     -0.00000
     11       8.1923      0.00000
     12       8.6634      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3638      1.00000
      2      -5.0720      1.00000
      3      -3.1788      1.00000
      4      -0.7633      1.00000
      5      -0.1766      1.00000
      6       1.1347      1.00000
      7       2.8551     -0.00886
      8       3.0472     -0.01261
      9       5.3954     -0.00000
     10       6.2729     -0.00000
     11       8.1923      0.00000
     12       8.6634      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6488      1.00000
      2      -3.6205      1.00000
      3      -2.3877      1.00000
      4      -2.3514      1.00000
      5      -0.7761      1.00000
      6       0.0400      1.00000
      7       2.2363      1.00386
      8       2.4604      1.03181
      9       5.2347     -0.00000
     10       5.5792     -0.00000
     11       8.2087      0.00000
     12       8.8868      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6488      1.00000
      2      -3.6205      1.00000
      3      -2.3877      1.00000
      4      -2.3514      1.00000
      5      -0.7761      1.00000
      6       0.0400      1.00000
      7       2.2363      1.00386
      8       2.4604      1.03181
      9       5.2347     -0.00000
     10       5.5792     -0.00000
     11       8.2087      0.00000
     12       8.8868      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6488      1.00000
      2      -3.6205      1.00000
      3      -2.3877      1.00000
      4      -2.3514      1.00000
      5      -0.7761      1.00000
      6       0.0400      1.00000
      7       2.2363      1.00386
      8       2.4604      1.03181
      9       5.2347     -0.00000
     10       5.5792     -0.00000
     11       8.2087      0.00000
     12       8.8868      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2923      1.00000
      2      -9.0149      1.00000
      3      -7.1344      1.00000
      4      -4.5175      1.00000
      5      -1.1154      1.00000
      6       2.5511      0.93582
      7       5.1712     -0.00000
      8       7.2336     -0.00000
      9       7.3029     -0.00000
     10      10.0753      0.00000
     11      10.0869      0.00000
     12      10.9064      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2923      1.00000
      2      -9.0149      1.00000
      3      -7.1344      1.00000
      4      -4.5175      1.00000
      5      -1.1154      1.00000
      6       2.5511      0.93582
      7       5.1712     -0.00000
      8       7.2336     -0.00000
      9       7.3029     -0.00000
     10      10.0753      0.00000
     11      10.0869      0.00000
     12      10.9042      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2923      1.00000
      2      -9.0149      1.00000
      3      -7.1344      1.00000
      4      -4.5175      1.00000
      5      -1.1154      1.00000
      6       2.5511      0.93582
      7       5.1712     -0.00000
      8       7.2336     -0.00000
      9       7.3029     -0.00000
     10      10.0753      0.00000
     11      10.0869      0.00000
     12      10.9028      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.8043      1.00000
      3      -5.9144      1.00000
      4      -3.2816      1.00000
      5       0.0913      1.00000
      6       3.6342     -0.00000
      7       5.6910     -0.00000
      8       6.3984     -0.00000
      9       7.0118     -0.00000
     10       8.0575     -0.00000
     11       8.3727      0.00000
     12       8.5920      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.8043      1.00000
      3      -5.9144      1.00000
      4      -3.2816      1.00000
      5       0.0913      1.00000
      6       3.6342     -0.00000
      7       5.6910     -0.00000
      8       6.3984     -0.00000
      9       7.0118     -0.00000
     10       8.0575     -0.00000
     11       8.3727      0.00000
     12       8.5920      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.8043      1.00000
      3      -5.9144      1.00000
      4      -3.2816      1.00000
      5       0.0913      1.00000
      6       3.6342     -0.00000
      7       5.6910     -0.00000
      8       6.3984     -0.00000
      9       7.0118     -0.00000
     10       8.0575     -0.00000
     11       8.3727      0.00000
     12       8.5920      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.8043      1.00000
      3      -5.9144      1.00000
      4      -3.2816      1.00000
      5       0.0913      1.00000
      6       3.6342     -0.00000
      7       5.6910     -0.00000
      8       6.3984     -0.00000
      9       7.0118     -0.00000
     10       8.0575     -0.00000
     11       8.3727      0.00000
     12       8.5920      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.8043      1.00000
      3      -5.9144      1.00000
      4      -3.2816      1.00000
      5       0.0913      1.00000
      6       3.6342     -0.00000
      7       5.6910     -0.00000
      8       6.3984     -0.00000
      9       7.0118     -0.00000
     10       8.0575     -0.00000
     11       8.3727      0.00000
     12       8.5920      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.8043      1.00000
      3      -5.9144      1.00000
      4      -3.2816      1.00000
      5       0.0913      1.00000
      6       3.6342     -0.00000
      7       5.6910     -0.00000
      8       6.3984     -0.00000
      9       7.0118     -0.00000
     10       8.0575     -0.00000
     11       8.3727      0.00000
     12       8.5920      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2722      1.00000
      2      -5.9839      1.00000
      3      -4.0855      1.00000
      4      -1.4672      1.00000
      5       1.4552      1.00000
      6       2.1860      1.00141
      7       3.2164     -0.00047
      8       4.9138     -0.00000
      9       5.4228     -0.00000
     10       7.0917     -0.00000
     11       7.4169     -0.00000
     12       8.0012     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2722      1.00000
      2      -5.9839      1.00000
      3      -4.0855      1.00000
      4      -1.4672      1.00000
      5       1.4552      1.00000
      6       2.1860      1.00141
      7       3.2164     -0.00047
      8       4.9138     -0.00000
      9       5.4228     -0.00000
     10       7.0917     -0.00000
     11       7.4169     -0.00000
     12       8.0012     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2722      1.00000
      2      -5.9839      1.00000
      3      -4.0855      1.00000
      4      -1.4672      1.00000
      5       1.4552      1.00000
      6       2.1860      1.00141
      7       3.2164     -0.00047
      8       4.9138     -0.00000
      9       5.4228     -0.00000
     10       7.0917     -0.00000
     11       7.4169     -0.00000
     12       8.0012     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2722      1.00000
      2      -5.9839      1.00000
      3      -4.0855      1.00000
      4      -1.4672      1.00000
      5       1.4552      1.00000
      6       2.1860      1.00141
      7       3.2164     -0.00047
      8       4.9138     -0.00000
      9       5.4228     -0.00000
     10       7.0917     -0.00000
     11       7.4169     -0.00000
     12       8.0012     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2722      1.00000
      2      -5.9839      1.00000
      3      -4.0855      1.00000
      4      -1.4672      1.00000
      5       1.4552      1.00000
      6       2.1860      1.00141
      7       3.2164     -0.00047
      8       4.9138     -0.00000
      9       5.4228     -0.00000
     10       7.0917     -0.00000
     11       7.4169     -0.00000
     12       8.0012     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2722      1.00000
      2      -5.9839      1.00000
      3      -4.0855      1.00000
      4      -1.4672      1.00000
      5       1.4552      1.00000
      6       2.1860      1.00141
      7       3.2164     -0.00047
      8       4.9138     -0.00000
      9       5.4228     -0.00000
     10       7.0917     -0.00000
     11       7.4169     -0.00000
     12       8.0012     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8446      1.00000
      2      -3.5569      1.00000
      3      -1.8320      1.00000
      4      -1.7231      1.00000
      5      -0.5423      1.00000
      6       1.0091      1.00000
      7       1.6908      1.00000
      8       4.0004     -0.00000
      9       4.2907     -0.00000
     10       6.6933     -0.00000
     11       6.9842     -0.00000
     12       7.7423     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8446      1.00000
      2      -3.5569      1.00000
      3      -1.8320      1.00000
      4      -1.7231      1.00000
      5      -0.5423      1.00000
      6       1.0091      1.00000
      7       1.6908      1.00000
      8       4.0004     -0.00000
      9       4.2907     -0.00000
     10       6.6933     -0.00000
     11       6.9842     -0.00000
     12       7.7423     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8446      1.00000
      2      -3.5569      1.00000
      3      -1.8320      1.00000
      4      -1.7231      1.00000
      5      -0.5423      1.00000
      6       1.0091      1.00000
      7       1.6908      1.00000
      8       4.0004     -0.00000
      9       4.2907     -0.00000
     10       6.6933     -0.00000
     11       6.9842     -0.00000
     12       7.7423     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8446      1.00000
      2      -3.5569      1.00000
      3      -1.8320      1.00000
      4      -1.7231      1.00000
      5      -0.5423      1.00000
      6       1.0091      1.00000
      7       1.6908      1.00000
      8       4.0004     -0.00000
      9       4.2907     -0.00000
     10       6.6933     -0.00000
     11       6.9842     -0.00000
     12       7.7423     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8446      1.00000
      2      -3.5569      1.00000
      3      -1.8320      1.00000
      4      -1.7231      1.00000
      5      -0.5423      1.00000
      6       1.0091      1.00000
      7       1.6908      1.00000
      8       4.0004     -0.00000
      9       4.2907     -0.00000
     10       6.6933     -0.00000
     11       6.9842     -0.00000
     12       7.7423     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8446      1.00000
      2      -3.5569      1.00000
      3      -1.8320      1.00000
      4      -1.7231      1.00000
      5      -0.5423      1.00000
      6       1.0091      1.00000
      7       1.6908      1.00000
      8       4.0004     -0.00000
      9       4.2907     -0.00000
     10       6.6933     -0.00000
     11       6.9842     -0.00000
     12       7.7423     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5742      1.00000
      2      -6.2878      1.00000
      3      -4.3895      1.00000
      4      -1.7560      1.00000
      5       1.5287      1.00000
      6       4.0970     -0.00000
      7       4.4118     -0.00000
      8       5.2991     -0.00000
      9       5.6031     -0.00000
     10       5.9146     -0.00000
     11       7.1025     -0.00000
     12       7.3496     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5742      1.00000
      2      -6.2878      1.00000
      3      -4.3895      1.00000
      4      -1.7560      1.00000
      5       1.5287      1.00000
      6       4.0970     -0.00000
      7       4.4118     -0.00000
      8       5.2991     -0.00000
      9       5.6031     -0.00000
     10       5.9146     -0.00000
     11       7.1025     -0.00000
     12       7.3496     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5742      1.00000
      2      -6.2878      1.00000
      3      -4.3895      1.00000
      4      -1.7560      1.00000
      5       1.5287      1.00000
      6       4.0970     -0.00000
      7       4.4118     -0.00000
      8       5.2991     -0.00000
      9       5.6031     -0.00000
     10       5.9146     -0.00000
     11       7.1025     -0.00000
     12       7.3496     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4486      1.00000
      2      -4.1620      1.00000
      3      -2.2738      1.00000
      4       0.1141      1.00000
      5       0.7208      1.00000
      6       1.9782      1.00000
      7       3.2794     -0.00009
      8       3.7279     -0.00000
      9       3.9965     -0.00000
     10       4.8913     -0.00000
     11       6.2799     -0.00000
     12       6.8501     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4486      1.00000
      2      -4.1620      1.00000
      3      -2.2738      1.00000
      4       0.1141      1.00000
      5       0.7208      1.00000
      6       1.9782      1.00000
      7       3.2794     -0.00009
      8       3.7279     -0.00000
      9       3.9965     -0.00000
     10       4.8913     -0.00000
     11       6.2799     -0.00000
     12       6.8501     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4486      1.00000
      2      -4.1620      1.00000
      3      -2.2738      1.00000
      4       0.1141      1.00000
      5       0.7208      1.00000
      6       1.9782      1.00000
      7       3.2794     -0.00009
      8       3.7279     -0.00000
      9       3.9965     -0.00000
     10       4.8913     -0.00000
     11       6.2799     -0.00000
     12       6.8501     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4486      1.00000
      2      -4.1620      1.00000
      3      -2.2738      1.00000
      4       0.1141      1.00000
      5       0.7208      1.00000
      6       1.9782      1.00000
      7       3.2794     -0.00009
      8       3.7279     -0.00000
      9       3.9965     -0.00000
     10       4.8913     -0.00000
     11       6.2799     -0.00000
     12       6.8501     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4486      1.00000
      2      -4.1620      1.00000
      3      -2.2738      1.00000
      4       0.1141      1.00000
      5       0.7208      1.00000
      6       1.9782      1.00000
      7       3.2794     -0.00009
      8       3.7279     -0.00000
      9       3.9965     -0.00000
     10       4.8913     -0.00000
     11       6.2799     -0.00000
     12       6.8501     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4486      1.00000
      2      -4.1620      1.00000
      3      -2.2738      1.00000
      4       0.1141      1.00000
      5       0.7208      1.00000
      6       1.9782      1.00000
      7       3.2794     -0.00009
      8       3.7279     -0.00000
      9       3.9965     -0.00000
     10       4.8913     -0.00000
     11       6.2799     -0.00000
     12       6.8501     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7336      1.00000
      2      -2.6974      1.00000
      3      -1.4786      1.00000
      4      -1.4677      1.00000
      5       0.0885      1.00000
      6       0.9218      1.00000
      7       2.8089      0.05292
      8       2.8998     -0.03309
      9       3.7661     -0.00000
     10       4.8092     -0.00000
     11       6.1333     -0.00000
     12       6.4673     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7336      1.00000
      2      -2.6974      1.00000
      3      -1.4786      1.00000
      4      -1.4677      1.00000
      5       0.0885      1.00000
      6       0.9218      1.00000
      7       2.8089      0.05292
      8       2.8998     -0.03309
      9       3.7661     -0.00000
     10       4.8092     -0.00000
     11       6.1333     -0.00000
     12       6.4673     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7336      1.00000
      2      -2.6974      1.00000
      3      -1.4786      1.00000
      4      -1.4677      1.00000
      5       0.0885      1.00000
      6       0.9218      1.00000
      7       2.8089      0.05292
      8       2.8998     -0.03309
      9       3.7661     -0.00000
     10       4.8092     -0.00000
     11       6.1333     -0.00000
     12       6.4673     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0120      1.00000
      2      -1.7525      1.00000
      3      -0.0468      1.00000
      4      -0.0046      1.00000
      5      -0.0001      1.00000
      6       1.0732      1.00000
      7       1.3456      1.00000
      8       2.4456      1.03480
      9       3.5689     -0.00000
     10       3.8111     -0.00000
     11       5.8264     -0.00000
     12       6.0038     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0120      1.00000
      2      -1.7525      1.00000
      3      -0.0468      1.00000
      4      -0.0046      1.00000
      5      -0.0001      1.00000
      6       1.0732      1.00000
      7       1.3456      1.00000
      8       2.4456      1.03480
      9       3.5689     -0.00000
     10       3.8111     -0.00000
     11       5.8264     -0.00000
     12       6.0019     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0120      1.00000
      2      -1.7525      1.00000
      3      -0.0468      1.00000
      4      -0.0046      1.00000
      5      -0.0001      1.00000
      6       1.0732      1.00000
      7       1.3456      1.00000
      8       2.4456      1.03480
      9       3.5689     -0.00000
     10       3.8111     -0.00000
     11       5.8264     -0.00000
     12       5.9983     -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   1.878  -0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.772   0.000   0.000
 -0.005  -0.009   0.000   5.470   0.000   0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.772
 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   1.878   0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.470   0.000  -0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
116.628 -62.284   0.000  -0.124  -0.000  -0.000  -0.012   0.000
-62.284  33.262  -0.000   0.058   0.000   0.000   0.007  -0.000
  0.000  -0.000   2.072   0.000   0.000  -0.321  -0.000  -0.000
 -0.124   0.058   0.000   1.590  -0.000  -0.000  -0.244   0.000
 -0.000   0.000   0.000  -0.000   2.072  -0.000   0.000  -0.321
 -0.000   0.000  -0.321  -0.000  -0.000   0.050   0.000   0.000
 -0.012   0.007  -0.000  -0.244   0.000   0.000   0.037  -0.000
  0.000  -0.000  -0.000   0.000  -0.321   0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    114.0650: real time    114.9165
    FORNL :  cpu time      0.3529: real time      0.3584
    FORCOR:  cpu time      1.8793: 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
 -----------------------------------------------------------------------------------------------
   0.794E-06 0.847E-06 0.150E+03   0.390E-13 0.227E-13 -.149E+03   -.124E-05 -.109E-05 -.918E+00
   -.909E-06 -.311E-06 0.502E+02   -.120E-12 -.688E-13 -.506E+02   0.224E-05 0.833E-06 0.400E+00
   -.441E-06 0.220E-05 -.500E+02   0.120E-12 0.715E-13 0.504E+02   0.112E-06 -.368E-05 -.412E+00
   -.317E-05 0.414E-05 -.150E+03   -.379E-13 -.205E-13 0.149E+03   0.387E-05 -.433E-05 0.951E+00
 -----------------------------------------------------------------------------------------------
   -.272E-05 0.801E-05 -.114E-01   0.721E-15 0.484E-14 0.000E+00   0.499E-05 -.827E-05 0.215E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001      0.000000      0.013207
      1.42873      0.82488      2.41781         0.000001      0.000001     -0.006741
      2.85746      1.64976      4.80202        -0.000001     -0.000001     -0.008599
      0.00000      0.00000      7.21404         0.000000      0.000000      0.002133
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000001      0.011926


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98425201 eV

  energy  without entropy=      -10.98958751  energy(sigma->0) =      -10.98603051
 
 d Force = 0.3464536E-04[ 0.193E-04, 0.499E-04]  d Energy = 0.2558886E-04 0.906E-05
 d Force =-0.5234833E+00[-0.524E+00,-0.523E+00]  d Ewald  =-0.5234833E+00 0.188E-08


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


    POTLOK:  cpu time      1.8827: real time      1.8944


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.598E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8717
 eigenvalue spectrum of G is  3.8717


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


    WAVPRE:  cpu time      0.0054: real time      0.0527
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0399: real time      0.0401
    POTLOK:  cpu time      1.8820: real time      1.8942
    EDDIAG:  cpu time    156.2778: real time    157.5811
    CHARGE:  cpu time      0.1552: real time      0.1566
 writing wavefunctions
     LOOP+:  cpu time   1537.0328: real time   1550.6871


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


    POTLOK:  cpu time      0.6512: real time      0.6572
    SETDIJ:  cpu time      1.2434: real time      1.2492
    TRIAL :  cpu time    156.0229: real time    157.3428
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1565: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    158.0809: real time    159.4148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1128980E-04  (-0.4308005E-04)
 number of electron      12.0000000 magnetization       0.0000007
 augmentation part       -0.0036456 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.18731691
  -Hartree energ DENC   =      -473.74368206
  -exchange      EXHF   =        26.20141423
  -V(xc)+E(xc)   XCENC  =       -66.98826195
  PAW double counting   =     82599.34935140   -82518.57378433
  entropy T*S    EENTRO =         0.00535973
  eigenvalues    EBANDS =       -34.33138033
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98423361 eV

  energy without entropy =      -10.98959334  energy(sigma->0) =      -10.98602019
  exchange ACFDT corr.  =         0.00034778  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6481
    SETDIJ:  cpu time      1.2414: real time      1.2472
    TRIAL :  cpu time    155.2749: real time    156.5847
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1564: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time    157.3178: real time    158.6408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1489828E-04  (-0.6144282E-05)
 number of electron      12.0000000 magnetization       0.0000007
 augmentation part       -0.0036446 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.18731691
  -Hartree energ DENC   =      -473.73810589
  -exchange      EXHF   =        26.20129816
  -V(xc)+E(xc)   XCENC  =       -66.98830257
  PAW double counting   =     82599.81017672   -82519.03461308
  entropy T*S    EENTRO =         0.00535955
  eigenvalues    EBANDS =       -34.33681165
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98424851 eV

  energy without entropy =      -10.98960806  energy(sigma->0) =      -10.98603502
  exchange ACFDT corr.  =         0.00034806  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2419: real time      1.2477
    TRIAL :  cpu time    155.9894: real time    157.3067
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1561: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time    158.0329: real time    159.3633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4424684E-05  (-0.1227542E-04)
 number of electron      12.0000000 magnetization       0.0000006
 augmentation part       -0.0036440 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.18731691
  -Hartree energ DENC   =      -473.73187679
  -exchange      EXHF   =        26.20117947
  -V(xc)+E(xc)   XCENC  =       -66.98834397
  PAW double counting   =     82600.67956472   -82519.90399943
  entropy T*S    EENTRO =         0.00535908
  eigenvalues    EBANDS =       -34.34288654
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98425293 eV

  energy without entropy =      -10.98961202  energy(sigma->0) =      -10.98603929
  exchange ACFDT corr.  =         0.00034816  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6483
    SETDIJ:  cpu time      1.2436: real time      1.2492
    TRIAL :  cpu time    155.1130: real time    156.4198
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    156.1381: real time    157.4388
    CHARGE:  cpu time      0.1554: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    313.2951: real time    315.9158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4086658E-05  (-0.9227978E-06)
 number of electron      12.0000000 magnetization       0.0000006
 augmentation part       -0.0036436 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       242.18731691
  -Hartree energ DENC   =      -473.72883460
  -exchange      EXHF   =        26.20113047
  -V(xc)+E(xc)   XCENC  =       -66.98836435
  PAW double counting   =     82601.76388121   -82520.98832078
  entropy T*S    EENTRO =         0.00535886
  eigenvalues    EBANDS =       -34.34585274
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98425702 eV

  energy without entropy =      -10.98961588  energy(sigma->0) =      -10.98604331
  exchange ACFDT corr.  =         0.00034812  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1366


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5129       2 -70.4526       3 -70.4473       4 -70.4987
 
 
 
 E-fermi :   2.6788     XC(G=0):  -4.8233     alpha+bet : -8.1680

 Fermi energy:         2.6787827584

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1917      1.00000
      2      -9.9203      1.00000
      3      -8.0480      1.00000
      4      -5.4499      1.00000
      5      -2.0333      1.00000
      6       1.6418      1.00000
      7       4.4021     -0.00000
      8       6.4964     -0.00000
      9       6.5831     -0.00000
     10      10.6943      0.00000
     11      10.8566      0.00000
     12      15.7028      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8907      1.00000
      2      -9.6182      1.00000
      3      -7.7432      1.00000
      4      -5.1385      1.00000
      5      -1.7262      1.00000
      6       1.9519      1.00000
      7       4.6615     -0.00000
      8       6.7477     -0.00000
      9       6.8295     -0.00000
     10      10.8675      0.00000
     11      11.0711      0.00000
     12      12.0934      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8907      1.00000
      2      -9.6182      1.00000
      3      -7.7432      1.00000
      4      -5.1385      1.00000
      5      -1.7262      1.00000
      6       1.9519      1.00000
      7       4.6615     -0.00000
      8       6.7477     -0.00000
      9       6.8295     -0.00000
     10      10.8675      0.00000
     11      11.0711      0.00000
     12      12.0934      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8907      1.00000
      2      -9.6182      1.00000
      3      -7.7432      1.00000
      4      -5.1385      1.00000
      5      -1.7262      1.00000
      6       1.9519      1.00000
      7       4.6615     -0.00000
      8       6.7477     -0.00000
      9       6.8295     -0.00000
     10      10.8675      0.00000
     11      11.0711      0.00000
     12      12.0934      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9870      1.00000
      2      -8.7111      1.00000
      3      -6.8287      1.00000
      4      -4.2075      1.00000
      5      -0.8105      1.00000
      6       2.8366      0.01203
      7       5.4080     -0.00000
      8       7.2741     -0.00000
      9       7.5297     -0.00000
     10       8.1205     -0.00000
     11       8.8652      0.00000
     12      10.4263      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9870      1.00000
      2      -8.7111      1.00000
      3      -6.8287      1.00000
      4      -4.2075      1.00000
      5      -0.8105      1.00000
      6       2.8366      0.01203
      7       5.4080     -0.00000
      8       7.2741     -0.00000
      9       7.5297     -0.00000
     10       8.1205     -0.00000
     11       8.8652      0.00000
     12      10.4263      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9870      1.00000
      2      -8.7111      1.00000
      3      -6.8287      1.00000
      4      -4.2075      1.00000
      5      -0.8105      1.00000
      6       2.8366      0.01203
      7       5.4080     -0.00000
      8       7.2741     -0.00000
      9       7.5297     -0.00000
     10       8.1205     -0.00000
     11       8.8652      0.00000
     12      10.4263      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4785      1.00000
      2      -7.1967      1.00000
      3      -5.3034      1.00000
      4      -2.6701      1.00000
      5       0.6693      1.00000
      6       3.3761     -0.00000
      7       4.4382     -0.00000
      8       4.9732     -0.00000
      9       6.4559     -0.00000
     10       6.8932     -0.00000
     11       8.6046      0.00000
     12       8.9132      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4785      1.00000
      2      -7.1967      1.00000
      3      -5.3034      1.00000
      4      -2.6701      1.00000
      5       0.6693      1.00000
      6       3.3761     -0.00000
      7       4.4382     -0.00000
      8       4.9732     -0.00000
      9       6.4559     -0.00000
     10       6.8932     -0.00000
     11       8.6044      0.00000
     12       8.9367      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4785      1.00000
      2      -7.1967      1.00000
      3      -5.3034      1.00000
      4      -2.6701      1.00000
      5       0.6693      1.00000
      6       3.3761     -0.00000
      7       4.4382     -0.00000
      8       4.9732     -0.00000
      9       6.4559     -0.00000
     10       6.8932     -0.00000
     11       8.6044      0.00000
     12       8.9342      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3598      1.00000
      2      -5.0707      1.00000
      3      -3.1779      1.00000
      4      -0.7616      1.00000
      5      -0.1738      1.00000
      6       1.1358      1.00000
      7       2.8555     -0.00887
      8       3.0484     -0.01254
      9       5.3958     -0.00000
     10       6.2724     -0.00000
     11       8.1923      0.00000
     12       8.6626      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3598      1.00000
      2      -5.0707      1.00000
      3      -3.1779      1.00000
      4      -0.7616      1.00000
      5      -0.1738      1.00000
      6       1.1358      1.00000
      7       2.8555     -0.00887
      8       3.0484     -0.01254
      9       5.3958     -0.00000
     10       6.2724     -0.00000
     11       8.1923      0.00000
     12       8.6626      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3598      1.00000
      2      -5.0707      1.00000
      3      -3.1779      1.00000
      4      -0.7616      1.00000
      5      -0.1738      1.00000
      6       1.1358      1.00000
      7       2.8555     -0.00887
      8       3.0484     -0.01253
      9       5.3958     -0.00000
     10       6.2724     -0.00000
     11       8.1923      0.00000
     12       8.6626      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6447      1.00000
      2      -3.6164      1.00000
      3      -2.3859      1.00000
      4      -2.3504      1.00000
      5      -0.7753      1.00000
      6       0.0406      1.00000
      7       2.2362      1.00383
      8       2.4612      1.03182
      9       5.2353     -0.00000
     10       5.5799     -0.00000
     11       8.2081      0.00000
     12       8.8870      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6447      1.00000
      2      -3.6164      1.00000
      3      -2.3859      1.00000
      4      -2.3504      1.00000
      5      -0.7753      1.00000
      6       0.0406      1.00000
      7       2.2362      1.00383
      8       2.4612      1.03183
      9       5.2353     -0.00000
     10       5.5799     -0.00000
     11       8.2081      0.00000
     12       8.8870      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6447      1.00000
      2      -3.6164      1.00000
      3      -2.3859      1.00000
      4      -2.3504      1.00000
      5      -0.7753      1.00000
      6       0.0406      1.00000
      7       2.2362      1.00383
      8       2.4612      1.03182
      9       5.2353     -0.00000
     10       5.5799     -0.00000
     11       8.2081      0.00000
     12       8.8870      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2883      1.00000
      2      -9.0136      1.00000
      3      -7.1336      1.00000
      4      -4.5173      1.00000
      5      -1.1147      1.00000
      6       2.5505      0.93668
      7       5.1696     -0.00000
      8       7.2324     -0.00000
      9       7.3012     -0.00000
     10      10.0788      0.00000
     11      10.0908      0.00000
     12      10.9424      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2883      1.00000
      2      -9.0136      1.00000
      3      -7.1336      1.00000
      4      -4.5173      1.00000
      5      -1.1147      1.00000
      6       2.5505      0.93668
      7       5.1696     -0.00000
      8       7.2324     -0.00000
      9       7.3012     -0.00000
     10      10.0788      0.00000
     11      10.0908      0.00000
     12      10.9105      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2883      1.00000
      2      -9.0136      1.00000
      3      -7.1336      1.00000
      4      -4.5173      1.00000
      5      -1.1147      1.00000
      6       2.5505      0.93668
      7       5.1696     -0.00000
      8       7.2324     -0.00000
      9       7.3012     -0.00000
     10      10.0788      0.00000
     11      10.0908      0.00000
     12      10.9109      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.8030      1.00000
      3      -5.9136      1.00000
      4      -3.2813      1.00000
      5       0.0920      1.00000
      6       3.6339     -0.00000
      7       5.6931     -0.00000
      8       6.3983     -0.00000
      9       7.0131     -0.00000
     10       8.0576     -0.00000
     11       8.3720      0.00000
     12       8.5927      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.8030      1.00000
      3      -5.9136      1.00000
      4      -3.2813      1.00000
      5       0.0920      1.00000
      6       3.6339     -0.00000
      7       5.6931     -0.00000
      8       6.3983     -0.00000
      9       7.0131     -0.00000
     10       8.0576     -0.00000
     11       8.3720      0.00000
     12       8.5927      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.8030      1.00000
      3      -5.9136      1.00000
      4      -3.2813      1.00000
      5       0.0920      1.00000
      6       3.6339     -0.00000
      7       5.6931     -0.00000
      8       6.3983     -0.00000
      9       7.0131     -0.00000
     10       8.0576     -0.00000
     11       8.3720      0.00000
     12       8.5927      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.8030      1.00000
      3      -5.9136      1.00000
      4      -3.2813      1.00000
      5       0.0920      1.00000
      6       3.6339     -0.00000
      7       5.6931     -0.00000
      8       6.3983     -0.00000
      9       7.0131     -0.00000
     10       8.0576     -0.00000
     11       8.3720      0.00000
     12       8.5927      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.8030      1.00000
      3      -5.9136      1.00000
      4      -3.2813      1.00000
      5       0.0920      1.00000
      6       3.6339     -0.00000
      7       5.6931     -0.00000
      8       6.3983     -0.00000
      9       7.0131     -0.00000
     10       8.0576     -0.00000
     11       8.3720      0.00000
     12       8.5927      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.8030      1.00000
      3      -5.9136      1.00000
      4      -3.2813      1.00000
      5       0.0920      1.00000
      6       3.6339     -0.00000
      7       5.6931     -0.00000
      8       6.3983     -0.00000
      9       7.0131     -0.00000
     10       8.0576     -0.00000
     11       8.3720      0.00000
     12       8.5927      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2681      1.00000
      2      -5.9826      1.00000
      3      -4.0847      1.00000
      4      -1.4669      1.00000
      5       1.4579      1.00000
      6       2.1879      1.00144
      7       3.2176     -0.00046
      8       4.9146     -0.00000
      9       5.4226     -0.00000
     10       7.0933     -0.00000
     11       7.4176     -0.00000
     12       8.0013     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2681      1.00000
      2      -5.9826      1.00000
      3      -4.0847      1.00000
      4      -1.4669      1.00000
      5       1.4579      1.00000
      6       2.1879      1.00144
      7       3.2176     -0.00046
      8       4.9146     -0.00000
      9       5.4226     -0.00000
     10       7.0933     -0.00000
     11       7.4176     -0.00000
     12       8.0013     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2681      1.00000
      2      -5.9826      1.00000
      3      -4.0847      1.00000
      4      -1.4669      1.00000
      5       1.4579      1.00000
      6       2.1879      1.00144
      7       3.2176     -0.00046
      8       4.9146     -0.00000
      9       5.4226     -0.00000
     10       7.0933     -0.00000
     11       7.4176     -0.00000
     12       8.0013     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2681      1.00000
      2      -5.9826      1.00000
      3      -4.0847      1.00000
      4      -1.4669      1.00000
      5       1.4579      1.00000
      6       2.1879      1.00144
      7       3.2176     -0.00046
      8       4.9146     -0.00000
      9       5.4226     -0.00000
     10       7.0933     -0.00000
     11       7.4176     -0.00000
     12       8.0013     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2681      1.00000
      2      -5.9826      1.00000
      3      -4.0847      1.00000
      4      -1.4669      1.00000
      5       1.4579      1.00000
      6       2.1879      1.00144
      7       3.2176     -0.00046
      8       4.9146     -0.00000
      9       5.4226     -0.00000
     10       7.0933     -0.00000
     11       7.4176     -0.00000
     12       8.0013     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2681      1.00000
      2      -5.9826      1.00000
      3      -4.0847      1.00000
      4      -1.4669      1.00000
      5       1.4579      1.00000
      6       2.1879      1.00144
      7       3.2176     -0.00046
      8       4.9146     -0.00000
      9       5.4226     -0.00000
     10       7.0933     -0.00000
     11       7.4176     -0.00000
     12       8.0013     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      1.00000
      2      -3.5555      1.00000
      3      -1.8280      1.00000
      4      -1.7220      1.00000
      5      -0.5412      1.00000
      6       1.0093      1.00000
      7       1.6917      1.00000
      8       4.0008     -0.00000
      9       4.2916     -0.00000
     10       6.6962     -0.00000
     11       6.9847     -0.00000
     12       7.7424     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      1.00000
      2      -3.5555      1.00000
      3      -1.8280      1.00000
      4      -1.7220      1.00000
      5      -0.5412      1.00000
      6       1.0093      1.00000
      7       1.6917      1.00000
      8       4.0008     -0.00000
      9       4.2916     -0.00000
     10       6.6962     -0.00000
     11       6.9847     -0.00000
     12       7.7424     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      1.00000
      2      -3.5555      1.00000
      3      -1.8280      1.00000
      4      -1.7220      1.00000
      5      -0.5412      1.00000
      6       1.0093      1.00000
      7       1.6917      1.00000
      8       4.0008     -0.00000
      9       4.2916     -0.00000
     10       6.6962     -0.00000
     11       6.9847     -0.00000
     12       7.7424     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      1.00000
      2      -3.5555      1.00000
      3      -1.8280      1.00000
      4      -1.7220      1.00000
      5      -0.5412      1.00000
      6       1.0093      1.00000
      7       1.6917      1.00000
      8       4.0008     -0.00000
      9       4.2916     -0.00000
     10       6.6962     -0.00000
     11       6.9847     -0.00000
     12       7.7424     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      1.00000
      2      -3.5555      1.00000
      3      -1.8280      1.00000
      4      -1.7220      1.00000
      5      -0.5412      1.00000
      6       1.0093      1.00000
      7       1.6917      1.00000
      8       4.0008     -0.00000
      9       4.2916     -0.00000
     10       6.6962     -0.00000
     11       6.9847     -0.00000
     12       7.7424     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      1.00000
      2      -3.5555      1.00000
      3      -1.8280      1.00000
      4      -1.7220      1.00000
      5      -0.5412      1.00000
      6       1.0093      1.00000
      7       1.6917      1.00000
      8       4.0008     -0.00000
      9       4.2916     -0.00000
     10       6.6962     -0.00000
     11       6.9847     -0.00000
     12       7.7424     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5702      1.00000
      2      -6.2865      1.00000
      3      -4.3886      1.00000
      4      -1.7557      1.00000
      5       1.5296      1.00000
      6       4.0999     -0.00000
      7       4.4155     -0.00000
      8       5.3002     -0.00000
      9       5.6040     -0.00000
     10       5.9153     -0.00000
     11       7.1037     -0.00000
     12       7.3490     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5702      1.00000
      2      -6.2865      1.00000
      3      -4.3886      1.00000
      4      -1.7557      1.00000
      5       1.5296      1.00000
      6       4.0999     -0.00000
      7       4.4155     -0.00000
      8       5.3002     -0.00000
      9       5.6040     -0.00000
     10       5.9153     -0.00000
     11       7.1037     -0.00000
     12       7.3490     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5702      1.00000
      2      -6.2865      1.00000
      3      -4.3886      1.00000
      4      -1.7557      1.00000
      5       1.5296      1.00000
      6       4.0999     -0.00000
      7       4.4155     -0.00000
      8       5.3002     -0.00000
      9       5.6040     -0.00000
     10       5.9153     -0.00000
     11       7.1037     -0.00000
     12       7.3490     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4445      1.00000
      2      -4.1606      1.00000
      3      -2.2729      1.00000
      4       0.1157      1.00000
      5       0.7237      1.00000
      6       1.9794      1.00000
      7       3.2817     -0.00008
      8       3.7296     -0.00000
      9       3.9979     -0.00000
     10       4.8923     -0.00000
     11       6.2800     -0.00000
     12       6.8510     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4445      1.00000
      2      -4.1606      1.00000
      3      -2.2729      1.00000
      4       0.1157      1.00000
      5       0.7237      1.00000
      6       1.9794      1.00000
      7       3.2817     -0.00008
      8       3.7296     -0.00000
      9       3.9979     -0.00000
     10       4.8923     -0.00000
     11       6.2800     -0.00000
     12       6.8510     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4445      1.00000
      2      -4.1606      1.00000
      3      -2.2729      1.00000
      4       0.1157      1.00000
      5       0.7237      1.00000
      6       1.9794      1.00000
      7       3.2817     -0.00008
      8       3.7296     -0.00000
      9       3.9979     -0.00000
     10       4.8923     -0.00000
     11       6.2800     -0.00000
     12       6.8510     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4445      1.00000
      2      -4.1606      1.00000
      3      -2.2729      1.00000
      4       0.1157      1.00000
      5       0.7237      1.00000
      6       1.9794      1.00000
      7       3.2817     -0.00008
      8       3.7296     -0.00000
      9       3.9979     -0.00000
     10       4.8923     -0.00000
     11       6.2800     -0.00000
     12       6.8510     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4445      1.00000
      2      -4.1606      1.00000
      3      -2.2729      1.00000
      4       0.1157      1.00000
      5       0.7237      1.00000
      6       1.9794      1.00000
      7       3.2817     -0.00008
      8       3.7296     -0.00000
      9       3.9979     -0.00000
     10       4.8923     -0.00000
     11       6.2800     -0.00000
     12       6.8510     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4445      1.00000
      2      -4.1606      1.00000
      3      -2.2729      1.00000
      4       0.1157      1.00000
      5       0.7237      1.00000
      6       1.9794      1.00000
      7       3.2817     -0.00008
      8       3.7296     -0.00000
      9       3.9979     -0.00000
     10       4.8923     -0.00000
     11       6.2800     -0.00000
     12       6.8510     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7295      1.00000
      2      -2.6932      1.00000
      3      -1.4767      1.00000
      4      -1.4668      1.00000
      5       0.0894      1.00000
      6       0.9225      1.00000
      7       2.8120      0.05135
      8       2.9000     -0.03306
      9       3.7678     -0.00000
     10       4.8100     -0.00000
     11       6.1336     -0.00000
     12       6.4685     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7295      1.00000
      2      -2.6932      1.00000
      3      -1.4767      1.00000
      4      -1.4668      1.00000
      5       0.0894      1.00000
      6       0.9225      1.00000
      7       2.8120      0.05135
      8       2.9000     -0.03306
      9       3.7678     -0.00000
     10       4.8100     -0.00000
     11       6.1336     -0.00000
     12       6.4685     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7295      1.00000
      2      -2.6932      1.00000
      3      -1.4767      1.00000
      4      -1.4668      1.00000
      5       0.0894      1.00000
      6       0.9225      1.00000
      7       2.8120      0.05135
      8       2.9000     -0.03306
      9       3.7678     -0.00000
     10       4.8100     -0.00000
     11       6.1336     -0.00000
     12       6.4685     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0079      1.00000
      2      -1.7511      1.00000
      3      -0.0440      1.00000
      4      -0.0005      1.00000
      5       0.0024      1.00000
      6       1.0751      1.00000
      7       1.3461      1.00000
      8       2.4459      1.03478
      9       3.5695     -0.00000
     10       3.8117     -0.00000
     11       5.8263     -0.00000
     12       6.0083     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0079      1.00000
      2      -1.7511      1.00000
      3      -0.0440      1.00000
      4      -0.0005      1.00000
      5       0.0024      1.00000
      6       1.0751      1.00000
      7       1.3461      1.00000
      8       2.4459      1.03478
      9       3.5695     -0.00000
     10       3.8117     -0.00000
     11       5.8263     -0.00000
     12       6.0189     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0079      1.00000
      2      -1.7511      1.00000
      3      -0.0440      1.00000
      4      -0.0005      1.00000
      5       0.0024      1.00000
      6       1.0751      1.00000
      7       1.3461      1.00000
      8       2.4459      1.03478
      9       3.5695     -0.00000
     10       3.8117     -0.00000
     11       5.8264     -0.00000
     12       6.0078     -0.00000
 Fermi energy:         2.6787827584

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1917      1.00000
      2      -9.9203      1.00000
      3      -8.0480      1.00000
      4      -5.4499      1.00000
      5      -2.0333      1.00000
      6       1.6418      1.00000
      7       4.4021     -0.00000
      8       6.4964     -0.00000
      9       6.5831     -0.00000
     10      10.6943      0.00000
     11      10.8566      0.00000
     12      15.7192      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8907      1.00000
      2      -9.6182      1.00000
      3      -7.7432      1.00000
      4      -5.1385      1.00000
      5      -1.7262      1.00000
      6       1.9519      1.00000
      7       4.6615     -0.00000
      8       6.7477     -0.00000
      9       6.8295     -0.00000
     10      10.8675      0.00000
     11      11.0711      0.00000
     12      12.0934      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8907      1.00000
      2      -9.6182      1.00000
      3      -7.7432      1.00000
      4      -5.1385      1.00000
      5      -1.7262      1.00000
      6       1.9519      1.00000
      7       4.6615     -0.00000
      8       6.7477     -0.00000
      9       6.8295     -0.00000
     10      10.8675      0.00000
     11      11.0711      0.00000
     12      12.0934      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8907      1.00000
      2      -9.6182      1.00000
      3      -7.7432      1.00000
      4      -5.1385      1.00000
      5      -1.7262      1.00000
      6       1.9519      1.00000
      7       4.6615     -0.00000
      8       6.7477     -0.00000
      9       6.8295     -0.00000
     10      10.8675      0.00000
     11      11.0711      0.00000
     12      12.0934      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9870      1.00000
      2      -8.7111      1.00000
      3      -6.8287      1.00000
      4      -4.2075      1.00000
      5      -0.8105      1.00000
      6       2.8366      0.01203
      7       5.4080     -0.00000
      8       7.2741     -0.00000
      9       7.5297     -0.00000
     10       8.1205     -0.00000
     11       8.8652      0.00000
     12      10.4263      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9870      1.00000
      2      -8.7111      1.00000
      3      -6.8287      1.00000
      4      -4.2075      1.00000
      5      -0.8105      1.00000
      6       2.8366      0.01203
      7       5.4080     -0.00000
      8       7.2741     -0.00000
      9       7.5297     -0.00000
     10       8.1205     -0.00000
     11       8.8652      0.00000
     12      10.4263      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9870      1.00000
      2      -8.7111      1.00000
      3      -6.8287      1.00000
      4      -4.2075      1.00000
      5      -0.8105      1.00000
      6       2.8366      0.01203
      7       5.4080     -0.00000
      8       7.2741     -0.00000
      9       7.5297     -0.00000
     10       8.1205     -0.00000
     11       8.8652      0.00000
     12      10.4263      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4785      1.00000
      2      -7.1967      1.00000
      3      -5.3034      1.00000
      4      -2.6701      1.00000
      5       0.6693      1.00000
      6       3.3761     -0.00000
      7       4.4382     -0.00000
      8       4.9732     -0.00000
      9       6.4559     -0.00000
     10       6.8932     -0.00000
     11       8.6054      0.00000
     12       8.9522      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4785      1.00000
      2      -7.1967      1.00000
      3      -5.3034      1.00000
      4      -2.6701      1.00000
      5       0.6693      1.00000
      6       3.3761     -0.00000
      7       4.4382     -0.00000
      8       4.9732     -0.00000
      9       6.4559     -0.00000
     10       6.8932     -0.00000
     11       8.6048      0.00000
     12       8.9827      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.4785      1.00000
      2      -7.1967      1.00000
      3      -5.3034      1.00000
      4      -2.6701      1.00000
      5       0.6693      1.00000
      6       3.3761     -0.00000
      7       4.4382     -0.00000
      8       4.9732     -0.00000
      9       6.4559     -0.00000
     10       6.8932     -0.00000
     11       8.6046      0.00000
     12       8.9703      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3598      1.00000
      2      -5.0707      1.00000
      3      -3.1779      1.00000
      4      -0.7616      1.00000
      5      -0.1738      1.00000
      6       1.1358      1.00000
      7       2.8555     -0.00887
      8       3.0484     -0.01254
      9       5.3958     -0.00000
     10       6.2724     -0.00000
     11       8.1923      0.00000
     12       8.6626      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3598      1.00000
      2      -5.0707      1.00000
      3      -3.1779      1.00000
      4      -0.7616      1.00000
      5      -0.1738      1.00000
      6       1.1358      1.00000
      7       2.8555     -0.00887
      8       3.0484     -0.01254
      9       5.3958     -0.00000
     10       6.2724     -0.00000
     11       8.1923      0.00000
     12       8.6626      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.3598      1.00000
      2      -5.0707      1.00000
      3      -3.1779      1.00000
      4      -0.7616      1.00000
      5      -0.1738      1.00000
      6       1.1358      1.00000
      7       2.8555     -0.00887
      8       3.0484     -0.01254
      9       5.3958     -0.00000
     10       6.2724     -0.00000
     11       8.1923      0.00000
     12       8.6626      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6447      1.00000
      2      -3.6164      1.00000
      3      -2.3859      1.00000
      4      -2.3504      1.00000
      5      -0.7753      1.00000
      6       0.0406      1.00000
      7       2.2362      1.00383
      8       2.4612      1.03182
      9       5.2353     -0.00000
     10       5.5799     -0.00000
     11       8.2081      0.00000
     12       8.8870      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6447      1.00000
      2      -3.6164      1.00000
      3      -2.3859      1.00000
      4      -2.3504      1.00000
      5      -0.7753      1.00000
      6       0.0406      1.00000
      7       2.2362      1.00383
      8       2.4612      1.03183
      9       5.2353     -0.00000
     10       5.5800     -0.00000
     11       8.2081      0.00000
     12       8.8870      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6447      1.00000
      2      -3.6164      1.00000
      3      -2.3859      1.00000
      4      -2.3504      1.00000
      5      -0.7753      1.00000
      6       0.0406      1.00000
      7       2.2362      1.00383
      8       2.4612      1.03182
      9       5.2353     -0.00000
     10       5.5799     -0.00000
     11       8.2081      0.00000
     12       8.8870      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2883      1.00000
      2      -9.0136      1.00000
      3      -7.1336      1.00000
      4      -4.5173      1.00000
      5      -1.1147      1.00000
      6       2.5505      0.93668
      7       5.1696     -0.00000
      8       7.2324     -0.00000
      9       7.3012     -0.00000
     10      10.0788      0.00000
     11      10.0908      0.00000
     12      10.9072      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2883      1.00000
      2      -9.0136      1.00000
      3      -7.1336      1.00000
      4      -4.5173      1.00000
      5      -1.1147      1.00000
      6       2.5505      0.93668
      7       5.1696     -0.00000
      8       7.2324     -0.00000
      9       7.3012     -0.00000
     10      10.0788      0.00000
     11      10.0908      0.00000
     12      10.9048      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.2883      1.00000
      2      -9.0136      1.00000
      3      -7.1336      1.00000
      4      -4.5173      1.00000
      5      -1.1147      1.00000
      6       2.5505      0.93668
      7       5.1696     -0.00000
      8       7.2324     -0.00000
      9       7.3012     -0.00000
     10      10.0788      0.00000
     11      10.0908      0.00000
     12      10.9036      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.8030      1.00000
      3      -5.9136      1.00000
      4      -3.2813      1.00000
      5       0.0920      1.00000
      6       3.6339     -0.00000
      7       5.6931     -0.00000
      8       6.3983     -0.00000
      9       7.0131     -0.00000
     10       8.0576     -0.00000
     11       8.3720      0.00000
     12       8.5928      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.8030      1.00000
      3      -5.9136      1.00000
      4      -3.2813      1.00000
      5       0.0920      1.00000
      6       3.6339     -0.00000
      7       5.6931     -0.00000
      8       6.3983     -0.00000
      9       7.0131     -0.00000
     10       8.0576     -0.00000
     11       8.3720      0.00000
     12       8.5928      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.8030      1.00000
      3      -5.9136      1.00000
      4      -3.2813      1.00000
      5       0.0920      1.00000
      6       3.6339     -0.00000
      7       5.6931     -0.00000
      8       6.3983     -0.00000
      9       7.0131     -0.00000
     10       8.0576     -0.00000
     11       8.3720      0.00000
     12       8.5928      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.8030      1.00000
      3      -5.9136      1.00000
      4      -3.2813      1.00000
      5       0.0920      1.00000
      6       3.6339     -0.00000
      7       5.6931     -0.00000
      8       6.3983     -0.00000
      9       7.0131     -0.00000
     10       8.0576     -0.00000
     11       8.3720      0.00000
     12       8.5928      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.8030      1.00000
      3      -5.9136      1.00000
      4      -3.2813      1.00000
      5       0.0920      1.00000
      6       3.6339     -0.00000
      7       5.6931     -0.00000
      8       6.3983     -0.00000
      9       7.0131     -0.00000
     10       8.0576     -0.00000
     11       8.3720      0.00000
     12       8.5928      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.0822      1.00000
      2      -7.8030      1.00000
      3      -5.9136      1.00000
      4      -3.2813      1.00000
      5       0.0920      1.00000
      6       3.6339     -0.00000
      7       5.6931     -0.00000
      8       6.3983     -0.00000
      9       7.0131     -0.00000
     10       8.0576     -0.00000
     11       8.3720      0.00000
     12       8.5928      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2681      1.00000
      2      -5.9826      1.00000
      3      -4.0847      1.00000
      4      -1.4668      1.00000
      5       1.4579      1.00000
      6       2.1879      1.00144
      7       3.2176     -0.00046
      8       4.9146     -0.00000
      9       5.4227     -0.00000
     10       7.0933     -0.00000
     11       7.4176     -0.00000
     12       8.0013     -0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2681      1.00000
      2      -5.9826      1.00000
      3      -4.0847      1.00000
      4      -1.4668      1.00000
      5       1.4579      1.00000
      6       2.1879      1.00144
      7       3.2176     -0.00046
      8       4.9146     -0.00000
      9       5.4226     -0.00000
     10       7.0933     -0.00000
     11       7.4176     -0.00000
     12       8.0013     -0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2681      1.00000
      2      -5.9826      1.00000
      3      -4.0847      1.00000
      4      -1.4668      1.00000
      5       1.4579      1.00000
      6       2.1879      1.00144
      7       3.2176     -0.00046
      8       4.9146     -0.00000
      9       5.4227     -0.00000
     10       7.0933     -0.00000
     11       7.4176     -0.00000
     12       8.0013     -0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2681      1.00000
      2      -5.9826      1.00000
      3      -4.0847      1.00000
      4      -1.4668      1.00000
      5       1.4579      1.00000
      6       2.1879      1.00144
      7       3.2176     -0.00046
      8       4.9146     -0.00000
      9       5.4226     -0.00000
     10       7.0933     -0.00000
     11       7.4176     -0.00000
     12       8.0013     -0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2681      1.00000
      2      -5.9826      1.00000
      3      -4.0847      1.00000
      4      -1.4668      1.00000
      5       1.4579      1.00000
      6       2.1879      1.00144
      7       3.2176     -0.00046
      8       4.9146     -0.00000
      9       5.4227     -0.00000
     10       7.0933     -0.00000
     11       7.4176     -0.00000
     12       8.0013     -0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.2681      1.00000
      2      -5.9826      1.00000
      3      -4.0847      1.00000
      4      -1.4668      1.00000
      5       1.4579      1.00000
      6       2.1879      1.00144
      7       3.2176     -0.00046
      8       4.9146     -0.00000
      9       5.4226     -0.00000
     10       7.0933     -0.00000
     11       7.4176     -0.00000
     12       8.0013     -0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      1.00000
      2      -3.5555      1.00000
      3      -1.8280      1.00000
      4      -1.7220      1.00000
      5      -0.5412      1.00000
      6       1.0093      1.00000
      7       1.6917      1.00000
      8       4.0008     -0.00000
      9       4.2916     -0.00000
     10       6.6962     -0.00000
     11       6.9848     -0.00000
     12       7.7424     -0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      1.00000
      2      -3.5555      1.00000
      3      -1.8280      1.00000
      4      -1.7220      1.00000
      5      -0.5412      1.00000
      6       1.0093      1.00000
      7       1.6917      1.00000
      8       4.0008     -0.00000
      9       4.2916     -0.00000
     10       6.6962     -0.00000
     11       6.9848     -0.00000
     12       7.7424     -0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      1.00000
      2      -3.5555      1.00000
      3      -1.8280      1.00000
      4      -1.7220      1.00000
      5      -0.5412      1.00000
      6       1.0093      1.00000
      7       1.6917      1.00000
      8       4.0008     -0.00000
      9       4.2916     -0.00000
     10       6.6962     -0.00000
     11       6.9848     -0.00000
     12       7.7424     -0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      1.00000
      2      -3.5555      1.00000
      3      -1.8280      1.00000
      4      -1.7220      1.00000
      5      -0.5412      1.00000
      6       1.0093      1.00000
      7       1.6917      1.00000
      8       4.0008     -0.00000
      9       4.2916     -0.00000
     10       6.6962     -0.00000
     11       6.9847     -0.00000
     12       7.7424     -0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      1.00000
      2      -3.5555      1.00000
      3      -1.8280      1.00000
      4      -1.7220      1.00000
      5      -0.5412      1.00000
      6       1.0093      1.00000
      7       1.6917      1.00000
      8       4.0008     -0.00000
      9       4.2916     -0.00000
     10       6.6962     -0.00000
     11       6.9848     -0.00000
     12       7.7424     -0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8405      1.00000
      2      -3.5555      1.00000
      3      -1.8280      1.00000
      4      -1.7220      1.00000
      5      -0.5412      1.00000
      6       1.0093      1.00000
      7       1.6917      1.00000
      8       4.0008     -0.00000
      9       4.2916     -0.00000
     10       6.6962     -0.00000
     11       6.9848     -0.00000
     12       7.7424     -0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5702      1.00000
      2      -6.2865      1.00000
      3      -4.3886      1.00000
      4      -1.7557      1.00000
      5       1.5296      1.00000
      6       4.0999     -0.00000
      7       4.4155     -0.00000
      8       5.3002     -0.00000
      9       5.6040     -0.00000
     10       5.9153     -0.00000
     11       7.1037     -0.00000
     12       7.3490     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5702      1.00000
      2      -6.2865      1.00000
      3      -4.3886      1.00000
      4      -1.7557      1.00000
      5       1.5296      1.00000
      6       4.0999     -0.00000
      7       4.4155     -0.00000
      8       5.3002     -0.00000
      9       5.6040     -0.00000
     10       5.9153     -0.00000
     11       7.1037     -0.00000
     12       7.3490     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.5702      1.00000
      2      -6.2865      1.00000
      3      -4.3886      1.00000
      4      -1.7557      1.00000
      5       1.5296      1.00000
      6       4.0999     -0.00000
      7       4.4155     -0.00000
      8       5.3002     -0.00000
      9       5.6040     -0.00000
     10       5.9153     -0.00000
     11       7.1037     -0.00000
     12       7.3490     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4445      1.00000
      2      -4.1606      1.00000
      3      -2.2729      1.00000
      4       0.1157      1.00000
      5       0.7237      1.00000
      6       1.9794      1.00000
      7       3.2817     -0.00008
      8       3.7296     -0.00000
      9       3.9979     -0.00000
     10       4.8923     -0.00000
     11       6.2800     -0.00000
     12       6.8510     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4445      1.00000
      2      -4.1606      1.00000
      3      -2.2729      1.00000
      4       0.1157      1.00000
      5       0.7237      1.00000
      6       1.9794      1.00000
      7       3.2817     -0.00008
      8       3.7296     -0.00000
      9       3.9979     -0.00000
     10       4.8923     -0.00000
     11       6.2800     -0.00000
     12       6.8510     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4445      1.00000
      2      -4.1606      1.00000
      3      -2.2729      1.00000
      4       0.1157      1.00000
      5       0.7237      1.00000
      6       1.9794      1.00000
      7       3.2817     -0.00008
      8       3.7296     -0.00000
      9       3.9979     -0.00000
     10       4.8923     -0.00000
     11       6.2800     -0.00000
     12       6.8510     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4445      1.00000
      2      -4.1606      1.00000
      3      -2.2729      1.00000
      4       0.1157      1.00000
      5       0.7237      1.00000
      6       1.9794      1.00000
      7       3.2817     -0.00008
      8       3.7296     -0.00000
      9       3.9979     -0.00000
     10       4.8923     -0.00000
     11       6.2800     -0.00000
     12       6.8510     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4445      1.00000
      2      -4.1606      1.00000
      3      -2.2729      1.00000
      4       0.1157      1.00000
      5       0.7237      1.00000
      6       1.9794      1.00000
      7       3.2817     -0.00008
      8       3.7296     -0.00000
      9       3.9979     -0.00000
     10       4.8923     -0.00000
     11       6.2800     -0.00000
     12       6.8510     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4445      1.00000
      2      -4.1606      1.00000
      3      -2.2729      1.00000
      4       0.1157      1.00000
      5       0.7237      1.00000
      6       1.9794      1.00000
      7       3.2817     -0.00008
      8       3.7296     -0.00000
      9       3.9979     -0.00000
     10       4.8923     -0.00000
     11       6.2800     -0.00000
     12       6.8510     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.7295      1.00000
      2      -2.6932      1.00000
      3      -1.4767      1.00000
      4      -1.4668      1.00000
      5       0.0894      1.00000
      6       0.9225      1.00000
      7       2.8120      0.05135
      8       2.9000     -0.03306
      9       3.7678     -0.00000
     10       4.8100     -0.00000
     11       6.1336     -0.00000
     12       6.4685     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7295      1.00000
      2      -2.6932      1.00000
      3      -1.4767      1.00000
      4      -1.4668      1.00000
      5       0.0894      1.00000
      6       0.9225      1.00000
      7       2.8120      0.05135
      8       2.9000     -0.03306
      9       3.7678     -0.00000
     10       4.8100     -0.00000
     11       6.1336     -0.00000
     12       6.4684     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7295      1.00000
      2      -2.6932      1.00000
      3      -1.4767      1.00000
      4      -1.4668      1.00000
      5       0.0894      1.00000
      6       0.9225      1.00000
      7       2.8120      0.05135
      8       2.9000     -0.03306
      9       3.7678     -0.00000
     10       4.8100     -0.00000
     11       6.1336     -0.00000
     12       6.4685     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0079      1.00000
      2      -1.7511      1.00000
      3      -0.0440      1.00000
      4      -0.0005      1.00000
      5       0.0024      1.00000
      6       1.0751      1.00000
      7       1.3461      1.00000
      8       2.4459      1.03478
      9       3.5695     -0.00000
     10       3.8117     -0.00000
     11       5.8263     -0.00000
     12       6.0045     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.0079      1.00000
      2      -1.7511      1.00000
      3      -0.0440      1.00000
      4      -0.0005      1.00000
      5       0.0024      1.00000
      6       1.0751      1.00000
      7       1.3461      1.00000
      8       2.4459      1.03478
      9       3.5695     -0.00000
     10       3.8117     -0.00000
     11       5.8263     -0.00000
     12       6.0025     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.0079      1.00000
      2      -1.7511      1.00000
      3      -0.0440      1.00000
      4      -0.0005      1.00000
      5       0.0024      1.00000
      6       1.0751      1.00000
      7       1.3461      1.00000
      8       2.4459      1.03478
      9       3.5695     -0.00000
     10       3.8117     -0.00000
     11       5.8263     -0.00000
     12       5.9989     -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   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.772   0.000   0.000
 -0.005  -0.009   0.000   5.470   0.000   0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.772
 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   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.772   0.000   0.000
 -0.005  -0.009   0.000   5.470   0.000   0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
116.623 -62.281   0.000  -0.124   0.000  -0.000  -0.012  -0.000
-62.281  33.261  -0.000   0.059  -0.000   0.000   0.007   0.000
  0.000  -0.000   2.072  -0.000   0.000  -0.321   0.000  -0.000
 -0.124   0.059  -0.000   1.590  -0.000   0.000  -0.244   0.000
  0.000  -0.000   0.000  -0.000   2.072  -0.000   0.000  -0.321
 -0.000   0.000  -0.321   0.000  -0.000   0.050   0.000   0.000
 -0.012   0.007   0.000  -0.244   0.000   0.000   0.037  -0.000
 -0.000   0.000  -0.000   0.000  -0.321   0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    113.8404: real time    114.6855
    FORNL :  cpu time      0.3518: real time      0.3567
    FORCOR:  cpu time      1.8751: real time      1.8863
    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 0.126E-06 0.150E+03   0.341E-13 0.248E-13 -.149E+03   -.254E-05 -.466E-06 -.919E+00
   0.704E-06 -.138E-05 0.502E+02   -.113E-12 -.725E-13 -.506E+02   0.192E-06 0.195E-05 0.400E+00
   -.163E-05 0.513E-06 -.500E+02   0.121E-12 0.752E-13 0.504E+02   0.177E-05 -.802E-06 -.417E+00
   -.392E-06 0.415E-06 -.150E+03   -.411E-13 -.227E-13 0.149E+03   0.470E-06 -.408E-06 0.936E+00
 -----------------------------------------------------------------------------------------------
   0.122E-05 -.681E-07 0.170E-01   0.721E-15 0.484E-14 0.000E+00   -.112E-06 0.271E-06 0.247E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.010543
      1.42873      0.82488      2.41783         0.000000      0.000000     -0.001283
      2.85746      1.64976      4.80230        -0.000000     -0.000000     -0.004574
      0.00000      0.00000      7.21490         0.000000      0.000000     -0.004687
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.017364


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.98425702 eV

  energy  without entropy=      -10.98961588  energy(sigma->0) =      -10.98604331
 
 d Force =-0.3010973E-05[-0.533E-05,-0.691E-06]  d Energy = 0.5007256E-05-0.802E-05
 d Force = 0.1414007E+00[ 0.141E+00, 0.141E+00]  d Ewald  = 0.1414007E+00-0.846E-10


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


    POTLOK:  cpu time      1.8818: real time      1.8934


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.215E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0400
 eigenvalue spectrum of G is  1.0400


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    904.8933: real time    912.8312
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    54757. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1940. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       5289. kBytes
   wavefun   :       8685. kBytes
   fock_wrk  :       2029. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    43910.992
                            User time (sec):    41490.768
                          System time (sec):     2420.224
                         Elapsed time (sec):    44301.219
  
                   Maximum memory used (kb):      270252.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       687630
                          Major page faults:          130
                 Voluntary context switches:         3642
