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


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


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

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

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

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


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


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

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


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

                                     Primitive cell                                     

  volume of cell :     103.7072

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931

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

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

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:   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  0.068183931     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.040410037  0.040410037  0.068183931

  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 =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  38400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 115473
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   96
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  192
   support grid    NGXF=    80 NGYF=   80 NGZF=  384
   ions per type =               3
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.88 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.76 a.u.

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

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

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

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

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

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

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

   TIME   =   0.20     timestep for ELM

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


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

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

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

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



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


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


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


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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.010
   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) 
   0.33333333  0.33333333  0.00000000
   0.66666667  0.66666667  0.15908035
   0.00000000  0.00000000  0.31816069
 
 position of ions in cartesian coordinates  (Angst):
   1.42872988  0.82487758  0.00000000
   2.85745977  1.64975517  2.33310613
   0.00000000  0.00000000  4.66621226
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    1907
 k-point   2 :   0.1000 0.0000 0.0000  plane waves:    1896
 k-point   3 :   0.1000 0.1000 0.0000  plane waves:    1896
 k-point   4 :   0.0000 0.1000 0.0000  plane waves:    1896
 k-point   5 :   0.2000 0.0000 0.0000  plane waves:    1902
 k-point   6 :   0.2000 0.2000 0.0000  plane waves:    1902
 k-point   7 :   0.0000 0.2000 0.0000  plane waves:    1902
 k-point   8 :   0.3000-0.0000 0.0000  plane waves:    1888
 k-point   9 :   0.3000 0.3000 0.0000  plane waves:    1888
 k-point  10 :   0.0000 0.3000 0.0000  plane waves:    1888
 k-point  11 :   0.4000 0.0000 0.0000  plane waves:    1888
 k-point  12 :   0.4000 0.4000 0.0000  plane waves:    1888
 k-point  13 :   0.0000 0.4000 0.0000  plane waves:    1888
 k-point  14 :   0.5000 0.0000 0.0000  plane waves:    1888
 k-point  15 :   0.5000 0.5000 0.0000  plane waves:    1888
 k-point  16 :   0.0000 0.5000 0.0000  plane waves:    1888
 k-point  17 :   0.2000 0.1000 0.0000  plane waves:    1901
 k-point  18 :   0.1000 0.2000 0.0000  plane waves:    1901
 k-point  19 :  -0.1000 0.1000 0.0000  plane waves:    1901
 k-point  20 :   0.3000 0.1000 0.0000  plane waves:    1894
 k-point  21 :   0.2000 0.3000 0.0000  plane waves:    1894
 k-point  22 :  -0.1000 0.2000 0.0000  plane waves:    1894
 k-point  23 :   0.2000-0.1000 0.0000  plane waves:    1894
 k-point  24 :  -0.1000-0.3000 0.0000  plane waves:    1894
 k-point  25 :  -0.3000-0.2000 0.0000  plane waves:    1894
 k-point  26 :   0.4000 0.1000 0.0000  plane waves:    1888
 k-point  27 :   0.3000 0.4000 0.0000  plane waves:    1888
 k-point  28 :  -0.1000 0.3000 0.0000  plane waves:    1888
 k-point  29 :   0.3000-0.1000 0.0000  plane waves:    1888
 k-point  30 :  -0.1000-0.4000 0.0000  plane waves:    1888
 k-point  31 :  -0.4000-0.3000 0.0000  plane waves:    1888
 k-point  32 :   0.5000 0.1000 0.0000  plane waves:    1876
 k-point  33 :   0.4000 0.5000 0.0000  plane waves:    1876
 k-point  34 :  -0.1000 0.4000 0.0000  plane waves:    1876
 k-point  35 :   0.4000-0.1000 0.0000  plane waves:    1876
 k-point  36 :  -0.1000 0.5000 0.0000  plane waves:    1876
 k-point  37 :   0.5000-0.4000 0.0000  plane waves:    1876
 k-point  38 :   0.4000 0.2000 0.0000  plane waves:    1887
 k-point  39 :   0.2000 0.4000 0.0000  plane waves:    1887
 k-point  40 :  -0.2000 0.2000 0.0000  plane waves:    1887
 k-point  41 :   0.5000 0.2000 0.0000  plane waves:    1877
 k-point  42 :   0.3000 0.5000 0.0000  plane waves:    1877
 k-point  43 :  -0.2000 0.3000 0.0000  plane waves:    1877
 k-point  44 :   0.3000-0.2000 0.0000  plane waves:    1877
 k-point  45 :  -0.2000 0.5000 0.0000  plane waves:    1877
 k-point  46 :   0.5000-0.3000 0.0000  plane waves:    1877
 k-point  47 :  -0.4000 0.2000 0.0000  plane waves:    1862
 k-point  48 :   0.4000-0.4000 0.0000  plane waves:    1862
 k-point  49 :  -0.2000 0.4000 0.0000  plane waves:    1862
 k-point  50 :  -0.4000 0.3000 0.0000  plane waves:    1853
 k-point  51 :   0.3000-0.4000 0.0000  plane waves:    1853
 k-point  52 :  -0.3000 0.3000 0.0000  plane waves:    1853

 maximum and minimum number of plane-waves per node :       485      448

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


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


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

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

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

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

 total amount of memory used by VASP MPI-rank0    45230. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1674. kBytes
   fftplans  :       3398. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        160. kBytes
   wavefun   :       7545. kBytes
 
     INWAV:  cpu time      0.2249: real time      0.2265
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 47
  (NGX  = 40   NGY  = 40   NGZ  =192)
  gives a total of   3807 points

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


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


 Maximum index for augmentation-charges         7077 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0021: real time      0.0021


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      1.0916: real time      1.1039
    SETDIJ:  cpu time      1.2330: real time      1.2381
    TRIAL :  cpu time    117.7314: real time    118.6145
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1255: real time      0.1266
    --------------------------------------------
      LOOP:  cpu time    120.1854: real time    121.1474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7459278E+01  (-0.9250817E-01)
 number of electron       9.0000000 magnetization      -0.0000019
 augmentation part       -0.1273963 magnetization      -0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.76463077
  -exchange      EXHF   =        19.63975114
  -V(xc)+E(xc)   XCENC  =       -50.30401092
  PAW double counting   =       248.21424030     -187.64900820
  entropy T*S    EENTRO =        -0.00770201
  eigenvalues    EBANDS =       -31.88450036
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.45927811 eV

  energy without entropy =       -7.45157609  energy(sigma->0) =       -7.45671077
  exchange ACFDT corr.  =        -0.00881036  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5547: real time      0.5589
    SETDIJ:  cpu time      1.2357: real time      1.2407
    TRIAL :  cpu time    117.2428: real time    118.1127
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1238: real time      0.1250
    --------------------------------------------
      LOOP:  cpu time    119.1598: real time    120.0401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8595008E-01  (-0.1172221E+00)
 number of electron       9.0000000 magnetization       0.0000020
 augmentation part       -0.1107713 magnetization      -0.0000102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.53179364
  -exchange      EXHF   =        19.63899946
  -V(xc)+E(xc)   XCENC  =       -50.28986925
  PAW double counting   =       363.54329168     -302.96656348
  entropy T*S    EENTRO =        -0.00755774
  eigenvalues    EBANDS =       -32.22827309
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54522819 eV

  energy without entropy =       -7.53767046  energy(sigma->0) =       -7.54270895
  exchange ACFDT corr.  =        -0.00850084  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5584
    SETDIJ:  cpu time      1.2274: real time      1.2332
    TRIAL :  cpu time    113.7139: real time    114.5800
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1252: real time      0.1263
    --------------------------------------------
      LOOP:  cpu time    115.6230: real time    116.5009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1052299E+00  (-0.1056461E+00)
 number of electron       9.0000000 magnetization       0.0000116
 augmentation part       -0.0934747 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.26502381
  -exchange      EXHF   =        19.63998880
  -V(xc)+E(xc)   XCENC  =       -50.27074136
  PAW double counting   =       713.45104659     -652.85995114
  entropy T*S    EENTRO =        -0.00743894
  eigenvalues    EBANDS =       -32.63490158
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.65045809 eV

  energy without entropy =       -7.64301915  energy(sigma->0) =       -7.64797845
  exchange ACFDT corr.  =        -0.00817661  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5593: real time      0.5642
    SETDIJ:  cpu time      1.2296: real time      1.2354
    TRIAL :  cpu time    113.5665: real time    114.4425
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1261: real time      0.1272
    --------------------------------------------
      LOOP:  cpu time    115.4843: real time    116.3722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9450781E-01  (-0.8795773E-01)
 number of electron       9.0000000 magnetization       0.0000257
 augmentation part       -0.0775933 magnetization      -0.0000135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.10373707
  -exchange      EXHF   =        19.64412726
  -V(xc)+E(xc)   XCENC  =       -50.25323917
  PAW double counting   =      1544.60711994    -1484.00456028
  entropy T*S    EENTRO =        -0.00737726
  eigenvalues    EBANDS =       -32.92391977
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.74496590 eV

  energy without entropy =       -7.73758864  energy(sigma->0) =       -7.74250682
  exchange ACFDT corr.  =        -0.00791034  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5581
    SETDIJ:  cpu time      1.2279: real time      1.2335
    TRIAL :  cpu time    113.4385: real time    114.2934
    CORREC:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1238: real time      0.1250
    --------------------------------------------
      LOOP:  cpu time    115.3466: real time    116.2130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7964540E-01  (-0.7314376E-01)
 number of electron       9.0000000 magnetization       0.0000416
 augmentation part       -0.0637170 magnetization      -0.0000090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.08813102
  -exchange      EXHF   =        19.65044431
  -V(xc)+E(xc)   XCENC  =       -50.24125303
  PAW double counting   =      3156.60864333    -3096.00036036
  entropy T*S    EENTRO =        -0.00736448
  eigenvalues    EBANDS =       -33.04325941
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.82461131 eV

  energy without entropy =       -7.81724682  energy(sigma->0) =       -7.82215648
  exchange ACFDT corr.  =        -0.00774814  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5585
    SETDIJ:  cpu time      1.2303: real time      1.2361
    TRIAL :  cpu time    113.6352: real time    114.4859
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1230: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time    115.5453: real time    116.4077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6657826E-01  (-0.5948809E-01)
 number of electron       9.0000000 magnetization       0.0000563
 augmentation part       -0.0516253 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.17081590
  -exchange      EXHF   =        19.65648358
  -V(xc)+E(xc)   XCENC  =       -50.23575322
  PAW double counting   =      5809.41839198    -5748.81022795
  entropy T*S    EENTRO =        -0.00738114
  eigenvalues    EBANDS =       -33.03858570
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.89118957 eV

  energy without entropy =       -7.88380843  energy(sigma->0) =       -7.88872919
  exchange ACFDT corr.  =        -0.00767670  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5585
    SETDIJ:  cpu time      1.2183: real time      1.2240
    TRIAL :  cpu time    113.6380: real time    114.5244
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1206: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time    115.5335: real time    116.4316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5371991E-01  (-0.4578919E-01)
 number of electron       9.0000000 magnetization       0.0000686
 augmentation part       -0.0408782 magnetization       0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.27470024
  -exchange      EXHF   =        19.66023762
  -V(xc)+E(xc)   XCENC  =       -50.23537177
  PAW double counting   =      9686.29506186    -9625.69111402
  entropy T*S    EENTRO =        -0.00741876
  eigenvalues    EBANDS =       -32.98832392
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.94490947 eV

  energy without entropy =       -7.93749071  energy(sigma->0) =       -7.94243655
  exchange ACFDT corr.  =        -0.00766684  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5584
    SETDIJ:  cpu time      1.2247: real time      1.2305
    TRIAL :  cpu time    113.6357: real time    114.5185
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1205: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time    115.5372: real time    116.4317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4076899E-01  (-0.3304760E-01)
 number of electron       9.0000000 magnetization       0.0000785
 augmentation part       -0.0312154 magnetization       0.0000133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.34432362
  -exchange      EXHF   =        19.66129491
  -V(xc)+E(xc)   XCENC  =       -50.23757463
  PAW double counting   =     14900.99327737   -14840.39518345
  entropy T*S    EENTRO =        -0.00747273
  eigenvalues    EBANDS =       -32.95243241
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98567846 eV

  energy without entropy =       -7.97820574  energy(sigma->0) =       -7.98318755
  exchange ACFDT corr.  =        -0.00769745  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5586
    SETDIJ:  cpu time      1.2216: real time      1.2273
    TRIAL :  cpu time    113.3998: real time    114.2778
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1205: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time    115.2987: real time    116.1883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2897696E-01  (-0.2224793E-01)
 number of electron       9.0000000 magnetization       0.0000866
 augmentation part       -0.0227198 magnetization       0.0000185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.36764804
  -exchange      EXHF   =        19.66070314
  -V(xc)+E(xc)   XCENC  =       -50.23997767
  PAW double counting   =     21453.00837919   -21392.41566902
  entropy T*S    EENTRO =        -0.00754010
  eigenvalues    EBANDS =       -32.94965243
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01465542 eV

  energy without entropy =       -8.00711532  energy(sigma->0) =       -8.01214206
  exchange ACFDT corr.  =        -0.00775603  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5582
    SETDIJ:  cpu time      1.2243: real time      1.2300
    TRIAL :  cpu time    113.3800: real time    114.2646
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1202: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time    115.2804: real time    116.1768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916625E-01  (-0.1372093E-01)
 number of electron       9.0000000 magnetization       0.0000933
 augmentation part       -0.0156795 magnetization       0.0000217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.36738392
  -exchange      EXHF   =        19.65995714
  -V(xc)+E(xc)   XCENC  =       -50.24129424
  PAW double counting   =     29060.54706073   -28999.95836651
  entropy T*S    EENTRO =        -0.00761657
  eigenvalues    EBANDS =       -32.96293690
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03382167 eV

  energy without entropy =       -8.02620511  energy(sigma->0) =       -8.03128282
  exchange ACFDT corr.  =        -0.00783514  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5551: real time      0.5601
    SETDIJ:  cpu time      1.2297: real time      1.2354
    TRIAL :  cpu time    113.4375: real time    114.3179
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1205: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time    115.3454: real time    116.2377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1156372E-01  (-0.7593234E-02)
 number of electron       9.0000000 magnetization       0.0000986
 augmentation part       -0.0102870 magnetization       0.0000237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.37128887
  -exchange      EXHF   =        19.65989370
  -V(xc)+E(xc)   XCENC  =       -50.24154017
  PAW double counting   =     37050.84521166   -36990.25931755
  entropy T*S    EENTRO =        -0.00769537
  eigenvalues    EBANDS =       -32.96740974
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04538539 eV

  energy without entropy =       -8.03769002  energy(sigma->0) =       -8.04282026
  exchange ACFDT corr.  =        -0.00792785  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5573: real time      0.5622
    SETDIJ:  cpu time      1.2294: real time      1.2351
    TRIAL :  cpu time    113.2131: real time    114.0878
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1207: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time    115.1231: real time    116.0095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6232797E-02  (-0.3739573E-02)
 number of electron       9.0000000 magnetization       0.0001031
 augmentation part       -0.0064687 magnetization       0.0000254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.38691004
  -exchange      EXHF   =        19.66039018
  -V(xc)+E(xc)   XCENC  =       -50.24143807
  PAW double counting   =     44538.61965588   -44478.03583413
  entropy T*S    EENTRO =        -0.00777092
  eigenvalues    EBANDS =       -32.95646876
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05161819 eV

  energy without entropy =       -8.04384726  energy(sigma->0) =       -8.04902788
  exchange ACFDT corr.  =        -0.00802641  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5587
    SETDIJ:  cpu time      1.2321: real time      1.2378
    TRIAL :  cpu time    113.2018: real time    114.0844
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1207: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time    115.1111: real time    116.0054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2975462E-02  (-0.1635526E-02)
 number of electron       9.0000000 magnetization       0.0001067
 augmentation part       -0.0039527 magnetization       0.0000256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.40536748
  -exchange      EXHF   =        19.66097034
  -V(xc)+E(xc)   XCENC  =       -50.24155984
  PAW double counting   =     50806.77841926   -50746.19637829
  entropy T*S    EENTRO =        -0.00784014
  eigenvalues    EBANDS =       -32.93958886
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05459365 eV

  energy without entropy =       -8.04675351  energy(sigma->0) =       -8.05198027
  exchange ACFDT corr.  =        -0.00812448  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5587
    SETDIJ:  cpu time      1.2310: real time      1.2367
    TRIAL :  cpu time    113.3596: real time    114.2371
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1205: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time    115.2677: real time    116.1569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1248714E-02  (-0.6309538E-03)
 number of electron       9.0000000 magnetization       0.0001100
 augmentation part       -0.0024112 magnetization       0.0000247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.41776257
  -exchange      EXHF   =        19.66137355
  -V(xc)+E(xc)   XCENC  =       -50.24198148
  PAW double counting   =     55524.19561505   -55463.61516194
  entropy T*S    EENTRO =        -0.00790197
  eigenvalues    EBANDS =       -32.92676698
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05584236 eV

  energy without entropy =       -8.04794039  energy(sigma->0) =       -8.05320837
  exchange ACFDT corr.  =        -0.00849398  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5592
    SETDIJ:  cpu time      1.2260: real time      1.2316
    TRIAL :  cpu time    113.3290: real time    114.2188
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1203: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time    115.2324: real time    116.1337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4582935E-03  (-0.2269936E-03)
 number of electron       9.0000000 magnetization       0.0001136
 augmentation part       -0.0015516 magnetization       0.0000233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.42254298
  -exchange      EXHF   =        19.66163348
  -V(xc)+E(xc)   XCENC  =       -50.24247259
  PAW double counting   =     58711.65911080   -58651.07990069
  entropy T*S    EENTRO =        -0.00795643
  eigenvalues    EBANDS =       -32.92090884
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05630066 eV

  energy without entropy =       -8.04834423  energy(sigma->0) =       -8.05364851
  exchange ACFDT corr.  =        -0.00852254  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5584
    SETDIJ:  cpu time      1.2184: real time      1.2242
    TRIAL :  cpu time    113.2716: real time    114.1581
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1210: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time    115.1673: real time    116.0655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1593119E-03  (-0.9482704E-04)
 number of electron       9.0000000 magnetization       0.0001171
 augmentation part       -0.0011405 magnetization       0.0000214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.42348334
  -exchange      EXHF   =        19.66188407
  -V(xc)+E(xc)   XCENC  =       -50.24282666
  PAW double counting   =     60611.61471493   -60551.03630537
  entropy T*S    EENTRO =        -0.00800405
  eigenvalues    EBANDS =       -32.91916931
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05645997 eV

  energy without entropy =       -8.04845592  energy(sigma->0) =       -8.05379195
  exchange ACFDT corr.  =        -0.00854804  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5534: real time      0.5583
    SETDIJ:  cpu time      1.2321: real time      1.2379
    TRIAL :  cpu time    113.3768: real time    114.2681
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1205: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time    115.2856: real time    116.1887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7076046E-04  (-0.5847622E-04)
 number of electron       9.0000000 magnetization       0.0001205
 augmentation part       -0.0010034 magnetization       0.0000187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.42410189
  -exchange      EXHF   =        19.66217557
  -V(xc)+E(xc)   XCENC  =       -50.24300615
  PAW double counting   =     61570.36466083   -61509.78665320
  entropy T*S    EENTRO =        -0.00804539
  eigenvalues    EBANDS =       -32.91828398
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05653073 eV

  energy without entropy =       -8.04848534  energy(sigma->0) =       -8.05384893
  exchange ACFDT corr.  =        -0.00857081  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5584
    SETDIJ:  cpu time      1.2307: real time      1.2364
    TRIAL :  cpu time    113.3153: real time    114.2077
    CORREC:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1203: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time    115.2230: real time    116.1271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4936419E-04  (-0.4568663E-04)
 number of electron       9.0000000 magnetization       0.0001237
 augmentation part       -0.0010160 magnetization       0.0000160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.42523141
  -exchange      EXHF   =        19.66248246
  -V(xc)+E(xc)   XCENC  =       -50.24307539
  PAW double counting   =     61925.25583286   -61864.67807058
  entropy T*S    EENTRO =        -0.00808114
  eigenvalues    EBANDS =       -32.91715477
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05658009 eV

  energy without entropy =       -8.04849895  energy(sigma->0) =       -8.05388638
  exchange ACFDT corr.  =        -0.00859102  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5587
    SETDIJ:  cpu time      1.2326: real time      1.2382
    TRIAL :  cpu time    113.2811: real time    114.1722
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1201: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time    115.1904: real time    116.0934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4129708E-04  (-0.3600203E-04)
 number of electron       9.0000000 magnetization       0.0001269
 augmentation part       -0.0010960 magnetization       0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.42654937
  -exchange      EXHF   =        19.66277427
  -V(xc)+E(xc)   XCENC  =       -50.24310141
  PAW double counting   =     61945.36287220   -61884.78514681
  entropy T*S    EENTRO =        -0.00811200
  eigenvalues    EBANDS =       -32.91607126
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05662139 eV

  energy without entropy =       -8.04850939  energy(sigma->0) =       -8.05391739
  exchange ACFDT corr.  =        -0.00860886  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5584
    SETDIJ:  cpu time      1.2342: real time      1.2399
    TRIAL :  cpu time    113.4338: real time    114.3293
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1207: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    115.3454: real time    116.2526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3330065E-04  (-0.2705035E-04)
 number of electron       9.0000000 magnetization       0.0001300
 augmentation part       -0.0011972 magnetization       0.0000116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.42783425
  -exchange      EXHF   =        19.66303770
  -V(xc)+E(xc)   XCENC  =       -50.24311777
  PAW double counting   =     61812.87172683   -61752.29404997
  entropy T*S    EENTRO =        -0.00813862
  eigenvalues    EBANDS =       -32.91498736
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05665469 eV

  energy without entropy =       -8.04851607  energy(sigma->0) =       -8.05394182
  exchange ACFDT corr.  =        -0.00864042  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5532: real time      0.5581
    SETDIJ:  cpu time      1.2305: real time      1.2362
    TRIAL :  cpu time    113.4149: real time    114.3053
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1209: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time    115.3223: real time    116.2243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2524568E-04  (-0.1947348E-04)
 number of electron       9.0000000 magnetization       0.0001331
 augmentation part       -0.0012953 magnetization       0.0000098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.42898044
  -exchange      EXHF   =        19.66327099
  -V(xc)+E(xc)   XCENC  =       -50.24313234
  PAW double counting   =     61628.85218096   -61568.27447993
  entropy T*S    EENTRO =        -0.00816156
  eigenvalues    EBANDS =       -32.91408269
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05667994 eV

  energy without entropy =       -8.04851837  energy(sigma->0) =       -8.05395942
  exchange ACFDT corr.  =        -0.00863822  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5584
    SETDIJ:  cpu time      1.2272: real time      1.2329
    TRIAL :  cpu time    113.3698: real time    114.2616
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1206: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time    115.2740: real time    116.1773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1833923E-04  (-0.1372901E-04)
 number of electron       9.0000000 magnetization       0.0001360
 augmentation part       -0.0013791 magnetization       0.0000083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.42995012
  -exchange      EXHF   =        19.66347462
  -V(xc)+E(xc)   XCENC  =       -50.24314471
  PAW double counting   =     61445.67504009   -61385.09738355
  entropy T*S    EENTRO =        -0.00818131
  eigenvalues    EBANDS =       -32.91325518
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05669828 eV

  energy without entropy =       -8.04851696  energy(sigma->0) =       -8.05397117
  exchange ACFDT corr.  =        -0.00865015  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5583
    SETDIJ:  cpu time      1.2281: real time      1.2339
    TRIAL :  cpu time    113.4833: real time    114.3749
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1208: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    115.3885: real time    116.2918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301584E-04  (-0.9610811E-05)
 number of electron       9.0000000 magnetization       0.0001389
 augmentation part       -0.0014445 magnetization       0.0000072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.43069277
  -exchange      EXHF   =        19.66365143
  -V(xc)+E(xc)   XCENC  =       -50.24315274
  PAW double counting   =     61288.02594184   -61227.44825612
  entropy T*S    EENTRO =        -0.00819831
  eigenvalues    EBANDS =       -32.91270375
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05671129 eV

  energy without entropy =       -8.04851298  energy(sigma->0) =       -8.05397852
  exchange ACFDT corr.  =        -0.00866049  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5530: real time      0.5579
    SETDIJ:  cpu time      1.2287: real time      1.2344
    TRIAL :  cpu time    109.8358: real time    110.7069
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    109.7552: real time    110.6291
    CHARGE:  cpu time      0.1201: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time    221.4958: real time    223.2524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9213014E-05  (-0.6836717E-05)
 number of electron       9.0000000 magnetization       0.0001418
 augmentation part       -0.0014917 magnetization       0.0000063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.43123993
  -exchange      EXHF   =        19.66394064
  -V(xc)+E(xc)   XCENC  =       -50.24315698
  PAW double counting   =     61165.65697298   -61105.07924592
  entropy T*S    EENTRO =        -0.00821295
  eigenvalues    EBANDS =       -32.91234004
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05672050 eV

  energy without entropy =       -8.04850756  energy(sigma->0) =       -8.05398286
  exchange ACFDT corr.  =        -0.00866945  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.8095


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.3262       2 -71.2032       3 -71.3262
 
 
 
 E-fermi :   1.8144     XC(G=0):  -4.3933     alpha+bet : -7.1006

 Fermi energy:         1.8144104357

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9059      1.00000
      2      -9.8245      1.00000
      3      -6.5313      1.00000
      4      -2.4074      1.00000
      5       2.4006     -0.00014
      6       4.9047     -0.00000
      7       5.2665     -0.00000
      8       9.1364      0.00000
      9       9.4393      0.00000
     10      14.8809      0.00000
     11      14.8815      0.00000
     12      15.0018      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6054      1.00000
      2      -9.5225      1.00000
      3      -6.2257      1.00000
      4      -2.1103      1.00000
      5       2.6556     -0.00000
      6       5.1503     -0.00000
      7       5.5104     -0.00000
      8       9.3296      0.00000
      9       9.6611      0.00000
     10      11.3416      0.00000
     11      12.8568      0.00000
     12      12.9052      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.6054      1.00000
      2      -9.5225      1.00000
      3      -6.2257      1.00000
      4      -2.1103      1.00000
      5       2.6556     -0.00000
      6       5.1503     -0.00000
      7       5.5104     -0.00000
      8       9.3296      0.00000
      9       9.6611      0.00000
     10      11.3416      0.00000
     11      12.8568      0.00000
     12      12.9052      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.6054      1.00000
      2      -9.5225      1.00000
      3      -6.2257      1.00000
      4      -2.1103      1.00000
      5       2.6556     -0.00000
      6       5.1503     -0.00000
      7       5.5104     -0.00000
      8       9.3296      0.00000
      9       9.6611      0.00000
     10      11.3416      0.00000
     11      12.8568      0.00000
     12      12.9052      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7032      1.00000
      2      -8.6146      1.00000
      3      -5.3062      1.00000
      4      -1.2142      1.00000
      5       3.4010     -0.00000
      6       5.8231     -0.00000
      7       6.2073     -0.00000
      8       7.1532     -0.00000
      9       8.7877      0.00000
     10      10.0488      0.00000
     11      10.9770      0.00000
     12      11.2860      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.7032      1.00000
      2      -8.6146      1.00000
      3      -5.3062      1.00000
      4      -1.2142      1.00000
      5       3.4010     -0.00000
      6       5.8231     -0.00000
      7       6.2073     -0.00000
      8       7.1532     -0.00000
      9       8.7877      0.00000
     10      10.0488      0.00000
     11      10.9766      0.00000
     12      11.2860      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.7032      1.00000
      2      -8.6146      1.00000
      3      -5.3062      1.00000
      4      -1.2142      1.00000
      5       3.4010     -0.00000
      6       5.8231     -0.00000
      7       6.2073     -0.00000
      8       7.1532     -0.00000
      9       8.7877      0.00000
     10      10.0488      0.00000
     11      10.9768      0.00000
     12      11.2860      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1970      1.00000
      2      -7.0970      1.00000
      3      -3.7740      1.00000
      4       0.2497      1.00000
      5       2.8155     -0.00000
      6       4.6008     -0.00000
      7       5.1175     -0.00000
      8       7.1281     -0.00000
      9       7.4989      0.00000
     10       7.8570      0.00000
     11      10.1156      0.00000
     12      10.9595      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1970      1.00000
      2      -7.0970      1.00000
      3      -3.7740      1.00000
      4       0.2497      1.00000
      5       2.8156     -0.00000
      6       4.6008     -0.00000
      7       5.1175     -0.00000
      8       7.1281     -0.00000
      9       7.4989      0.00000
     10       7.8570      0.00000
     11      10.1156      0.00000
     12      10.9595      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1970      1.00000
      2      -7.0970      1.00000
      3      -3.7740      1.00000
      4       0.2497      1.00000
      5       2.8155     -0.00000
      6       4.6008     -0.00000
      7       5.1175     -0.00000
      8       7.1281     -0.00000
      9       7.4989      0.00000
     10       7.8570      0.00000
     11      10.1156      0.00000
     12      10.9595      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0822      1.00000
      2      -4.9706      1.00000
      3      -1.8041      1.00000
      4      -0.8784      1.00000
      5       1.1922      1.00005
      6       2.4714     -0.00002
      7       4.3862     -0.00000
      8       6.4929     -0.00000
      9       7.9693      0.00000
     10       8.8735      0.00000
     11       9.4080      0.00000
     12      11.0837      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0822      1.00000
      2      -4.9706      1.00000
      3      -1.8041      1.00000
      4      -0.8784      1.00000
      5       1.1922      1.00005
      6       2.4714     -0.00002
      7       4.3862     -0.00000
      8       6.4929     -0.00000
      9       7.9693      0.00000
     10       8.8735      0.00000
     11       9.4080      0.00000
     12      11.0825      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0822      1.00000
      2      -4.9706      1.00000
      3      -1.8041      1.00000
      4      -0.8784      1.00000
      5       1.1922      1.00005
      6       2.4714     -0.00002
      7       4.3862     -0.00000
      8       6.4929     -0.00000
      9       7.9693      0.00000
     10       8.8735      0.00000
     11       9.4080      0.00000
     12      11.0692      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3710      1.00000
      2      -4.3568      1.00000
      3      -2.5739      1.00000
      4      -1.8800      1.00000
      5       1.0377      1.00000
      6       1.4459      1.01247
      7       4.9607     -0.00000
      8       4.9936     -0.00000
      9       8.7104      0.00000
     10       8.7881      0.00000
     11       9.1713      0.00000
     12      10.8513      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3710      1.00000
      2      -4.3568      1.00000
      3      -2.5739      1.00000
      4      -1.8800      1.00000
      5       1.0377      1.00000
      6       1.4459      1.01247
      7       4.9607     -0.00000
      8       4.9936     -0.00000
      9       8.7104      0.00000
     10       8.7881      0.00000
     11       9.1713      0.00000
     12      10.8513      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3710      1.00000
      2      -4.3568      1.00000
      3      -2.5739      1.00000
      4      -1.8800      1.00000
      5       1.0377      1.00000
      6       1.4459      1.01247
      7       4.9607     -0.00000
      8       4.9936     -0.00000
      9       8.7104      0.00000
     10       8.7881      0.00000
     11       9.1713      0.00000
     12      10.8513      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9175      1.00000
      3      -5.6129      1.00000
      4      -1.5133      1.00000
      5       3.1591     -0.00000
      6       5.6298     -0.00000
      7       5.9915     -0.00000
      8       9.0544      0.00000
      9       9.3248      0.00000
     10      10.0701      0.00000
     11      10.2065      0.00000
     12      10.7921      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9175      1.00000
      3      -5.6129      1.00000
      4      -1.5133      1.00000
      5       3.1591     -0.00000
      6       5.6298     -0.00000
      7       5.9915     -0.00000
      8       9.0544      0.00000
      9       9.3248      0.00000
     10      10.0701      0.00000
     11      10.2065      0.00000
     12      10.7921      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0040      1.00000
      2      -8.9175      1.00000
      3      -5.6129      1.00000
      4      -1.5133      1.00000
      5       3.1591     -0.00000
      6       5.6298     -0.00000
      7       5.9915     -0.00000
      8       9.0544      0.00000
      9       9.3248      0.00000
     10      10.0701      0.00000
     11      10.2065      0.00000
     12      10.7921      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7996      1.00000
      2      -7.7044      1.00000
      3      -4.3850      1.00000
      4      -0.3209      1.00000
      5       4.0337     -0.00000
      6       5.1831     -0.00000
      7       6.6420     -0.00000
      8       7.0082     -0.00000
      9       7.0153     -0.00000
     10       7.8534      0.00000
     11       9.4623      0.00000
     12       9.8856      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7996      1.00000
      2      -7.7044      1.00000
      3      -4.3850      1.00000
      4      -0.3209      1.00000
      5       4.0337     -0.00000
      6       5.1831     -0.00000
      7       6.6420     -0.00000
      8       7.0082     -0.00000
      9       7.0153     -0.00000
     10       7.8534      0.00000
     11       9.4624      0.00000
     12       9.8856      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7996      1.00000
      2      -7.7044      1.00000
      3      -4.3850      1.00000
      4      -0.3209      1.00000
      5       4.0337     -0.00000
      6       5.1831     -0.00000
      7       6.6420     -0.00000
      8       7.0082     -0.00000
      9       7.0153     -0.00000
     10       7.8534      0.00000
     11       9.4623      0.00000
     12       9.8856      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7996      1.00000
      2      -7.7044      1.00000
      3      -4.3850      1.00000
      4      -0.3209      1.00000
      5       4.0337     -0.00000
      6       5.1831     -0.00000
      7       6.6420     -0.00000
      8       7.0082     -0.00000
      9       7.0153     -0.00000
     10       7.8534      0.00000
     11       9.4623      0.00000
     12       9.8856      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7996      1.00000
      2      -7.7044      1.00000
      3      -4.3850      1.00000
      4      -0.3209      1.00000
      5       4.0337     -0.00000
      6       5.1831     -0.00000
      7       6.6420     -0.00000
      8       7.0082     -0.00000
      9       7.0153     -0.00000
     10       7.8534      0.00000
     11       9.4624      0.00000
     12       9.8856      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7996      1.00000
      2      -7.7044      1.00000
      3      -4.3850      1.00000
      4      -0.3209      1.00000
      5       4.0337     -0.00000
      6       5.1831     -0.00000
      7       6.6420     -0.00000
      8       7.0082     -0.00000
      9       7.0153     -0.00000
     10       7.8534      0.00000
     11       9.4623      0.00000
     12       9.8856      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9883      1.00000
      2      -5.8799      1.00000
      3      -2.5656      1.00000
      4       0.8430      1.00000
      5       1.7461      0.77864
      6       3.2062     -0.00000
      7       5.6842     -0.00000
      8       6.1169     -0.00000
      9       6.9012     -0.00000
     10       8.2625      0.00000
     11       8.4751      0.00000
     12       8.7108      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9883      1.00000
      2      -5.8799      1.00000
      3      -2.5656      1.00000
      4       0.8430      1.00000
      5       1.7461      0.77861
      6       3.2062     -0.00000
      7       5.6842     -0.00000
      8       6.1169     -0.00000
      9       6.9012     -0.00000
     10       8.2625      0.00000
     11       8.4751      0.00000
     12       8.7108      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9883      1.00000
      2      -5.8799      1.00000
      3      -2.5656      1.00000
      4       0.8430      1.00000
      5       1.7461      0.77863
      6       3.2062     -0.00000
      7       5.6842     -0.00000
      8       6.1169     -0.00000
      9       6.9012     -0.00000
     10       8.2625      0.00000
     11       8.4751      0.00000
     12       8.7108      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9883      1.00000
      2      -5.8799      1.00000
      3      -2.5656      1.00000
      4       0.8430      1.00000
      5       1.7461      0.77864
      6       3.2062     -0.00000
      7       5.6842     -0.00000
      8       6.1169     -0.00000
      9       6.9012     -0.00000
     10       8.2625      0.00000
     11       8.4751      0.00000
     12       8.7108      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9883      1.00000
      2      -5.8799      1.00000
      3      -2.5656      1.00000
      4       0.8430      1.00000
      5       1.7461      0.77863
      6       3.2062     -0.00000
      7       5.6842     -0.00000
      8       6.1169     -0.00000
      9       6.9012     -0.00000
     10       8.2625      0.00000
     11       8.4751      0.00000
     12       8.7108      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9883      1.00000
      2      -5.8799      1.00000
      3      -2.5656      1.00000
      4       0.8430      1.00000
      5       1.7461      0.77861
      6       3.2062     -0.00000
      7       5.6842     -0.00000
      8       6.1169     -0.00000
      9       6.9012     -0.00000
     10       8.2625      0.00000
     11       8.4751      0.00000
     12       8.7108      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5667      1.00000
      2      -3.4706      1.00000
      3      -2.5741      1.00000
      4      -0.6186      1.00000
      5       0.2969      1.00000
      6       2.9040     -0.00000
      7       3.9057     -0.00000
      8       6.0789     -0.00000
      9       6.5577     -0.00000
     10       7.9000      0.00000
     11       8.3519      0.00000
     12      10.2526      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5667      1.00000
      2      -3.4706      1.00000
      3      -2.5741      1.00000
      4      -0.6186      1.00000
      5       0.2969      1.00000
      6       2.9040     -0.00000
      7       3.9057     -0.00000
      8       6.0789     -0.00000
      9       6.5577     -0.00000
     10       7.9000      0.00000
     11       8.3519      0.00000
     12      10.2526      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5667      1.00000
      2      -3.4706      1.00000
      3      -2.5741      1.00000
      4      -0.6186      1.00000
      5       0.2969      1.00000
      6       2.9040     -0.00000
      7       3.9057     -0.00000
      8       6.0789     -0.00000
      9       6.5577     -0.00000
     10       7.9000      0.00000
     11       8.3519      0.00000
     12      10.2526      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5667      1.00000
      2      -3.4706      1.00000
      3      -2.5741      1.00000
      4      -0.6186      1.00000
      5       0.2969      1.00000
      6       2.9040     -0.00000
      7       3.9057     -0.00000
      8       6.0789     -0.00000
      9       6.5577     -0.00000
     10       7.9000      0.00000
     11       8.3519      0.00000
     12      10.2526      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5667      1.00000
      2      -3.4706      1.00000
      3      -2.5741      1.00000
      4      -0.6186      1.00000
      5       0.2969      1.00000
      6       2.9040     -0.00000
      7       3.9057     -0.00000
      8       6.0789     -0.00000
      9       6.5577     -0.00000
     10       7.9000      0.00000
     11       8.3519      0.00000
     12      10.2526      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5667      1.00000
      2      -3.4706      1.00000
      3      -2.5741      1.00000
      4      -0.6186      1.00000
      5       0.2969      1.00000
      6       2.9040     -0.00000
      7       3.9057     -0.00000
      8       6.0789     -0.00000
      9       6.5577     -0.00000
     10       7.9000      0.00000
     11       8.3519      0.00000
     12      10.2526      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2896      1.00000
      2      -6.1833      1.00000
      3      -2.8584      1.00000
      4       1.1049      1.00001
      5       3.6144     -0.00000
      6       3.6976     -0.00000
      7       5.3196     -0.00000
      8       5.4798     -0.00000
      9       6.3357     -0.00000
     10       7.8004      0.00000
     11       8.5697      0.00000
     12       8.7591      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.2896      1.00000
      2      -6.1833      1.00000
      3      -2.8584      1.00000
      4       1.1049      1.00001
      5       3.6144     -0.00000
      6       3.6976     -0.00000
      7       5.3196     -0.00000
      8       5.4798     -0.00000
      9       6.3357     -0.00000
     10       7.8004      0.00000
     11       8.5697      0.00000
     12       8.7591      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2896      1.00000
      2      -6.1833      1.00000
      3      -2.8584      1.00000
      4       1.1049      1.00001
      5       3.6144     -0.00000
      6       3.6976     -0.00000
      7       5.3196     -0.00000
      8       5.4798     -0.00000
      9       6.3357     -0.00000
     10       7.8004      0.00000
     11       8.5697      0.00000
     12       8.7592      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -4.0575      1.00000
      3      -0.9278      1.00000
      4       0.0224      1.00000
      5       2.0150     -0.02502
      6       2.6318     -0.00000
      7       3.5307     -0.00000
      8       4.7165     -0.00000
      9       5.5802     -0.00000
     10       7.3636     -0.00000
     11       7.9107      0.00000
     12       8.8522      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -4.0575      1.00000
      3      -0.9278      1.00000
      4       0.0224      1.00000
      5       2.0150     -0.02503
      6       2.6318     -0.00000
      7       3.5307     -0.00000
      8       4.7165     -0.00000
      9       5.5802     -0.00000
     10       7.3636     -0.00000
     11       7.9107      0.00000
     12       8.8522      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -4.0575      1.00000
      3      -0.9278      1.00000
      4       0.0224      1.00000
      5       2.0150     -0.02502
      6       2.6318     -0.00000
      7       3.5307     -0.00000
      8       4.7165     -0.00000
      9       5.5802     -0.00000
     10       7.3636     -0.00000
     11       7.9107      0.00000
     12       8.8522      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -4.0575      1.00000
      3      -0.9278      1.00000
      4       0.0224      1.00000
      5       2.0150     -0.02502
      6       2.6318     -0.00000
      7       3.5307     -0.00000
      8       4.7165     -0.00000
      9       5.5802     -0.00000
     10       7.3636     -0.00000
     11       7.9107      0.00000
     12       8.8522      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -4.0575      1.00000
      3      -0.9278      1.00000
      4       0.0224      1.00000
      5       2.0150     -0.02503
      6       2.6318     -0.00000
      7       3.5307     -0.00000
      8       4.7165     -0.00000
      9       5.5802     -0.00000
     10       7.3636     -0.00000
     11       7.9107      0.00000
     12       8.8522      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -4.0575      1.00000
      3      -0.9278      1.00000
      4       0.0224      1.00000
      5       2.0150     -0.02503
      6       2.6318     -0.00000
      7       3.5307     -0.00000
      8       4.7165     -0.00000
      9       5.5802     -0.00000
     10       7.3636     -0.00000
     11       7.9107      0.00000
     12       8.8522      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.4630      1.00000
      2      -3.4291      1.00000
      3      -1.6928      1.00000
      4      -0.9683      1.00000
      5       1.8286      0.42873
      6       1.8435      0.39234
      7       3.0658     -0.00000
      8       4.7402     -0.00000
      9       5.8355     -0.00000
     10       5.8762     -0.00000
     11       7.7182      0.00000
     12       9.3671      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4630      1.00000
      2      -3.4291      1.00000
      3      -1.6928      1.00000
      4      -0.9683      1.00000
      5       1.8286      0.42867
      6       1.8435      0.39233
      7       3.0658     -0.00000
      8       4.7402     -0.00000
      9       5.8355     -0.00000
     10       5.8762     -0.00000
     11       7.7182      0.00000
     12       9.3670      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4630      1.00000
      2      -3.4291      1.00000
      3      -1.6928      1.00000
      4      -0.9683      1.00000
      5       1.8286      0.42874
      6       1.8435      0.39230
      7       3.0658     -0.00000
      8       4.7402     -0.00000
      9       5.8355     -0.00000
     10       5.8762     -0.00000
     11       7.7182      0.00000
     12       9.3671      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.7396      1.00000
      2      -1.6912      1.00000
      3      -0.7819      1.00000
      4      -0.7762      1.00000
      5       1.0874      1.00000
      6       1.1750      1.00003
      7       2.5558     -0.00000
      8       4.6142     -0.00000
      9       5.0203     -0.00000
     10       5.6333     -0.00000
     11       7.9891      0.00000
     12       8.1898      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.7396      1.00000
      2      -1.6912      1.00000
      3      -0.7819      1.00000
      4      -0.7762      1.00000
      5       1.0874      1.00000
      6       1.1750      1.00003
      7       2.5558     -0.00000
      8       4.6142     -0.00000
      9       5.0203     -0.00000
     10       5.6333     -0.00000
     11       7.9891      0.00000
     12       8.1898      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.7396      1.00000
      2      -1.6912      1.00000
      3      -0.7819      1.00000
      4      -0.7762      1.00000
      5       1.0874      1.00000
      6       1.1750      1.00003
      7       2.5558     -0.00000
      8       4.6142     -0.00000
      9       5.0203     -0.00000
     10       5.6333     -0.00000
     11       7.9891      0.00000
     12       8.1898      0.00000
 Fermi energy:         1.8144104357

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9058      1.00000
      2      -9.8245      1.00000
      3      -6.5312      1.00000
      4      -2.4073      1.00000
      5       2.4006     -0.00014
      6       4.9048     -0.00000
      7       5.2666     -0.00000
      8       9.1364      0.00000
      9       9.4394      0.00000
     10      14.8810      0.00000
     11      14.8816      0.00000
     12      15.0019      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6053      1.00000
      2      -9.5224      1.00000
      3      -6.2255      1.00000
      4      -2.1102      1.00000
      5       2.6557     -0.00000
      6       5.1504     -0.00000
      7       5.5104     -0.00000
      8       9.3296      0.00000
      9       9.6611      0.00000
     10      11.3416      0.00000
     11      12.8568      0.00000
     12      12.9053      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.6053      1.00000
      2      -9.5224      1.00000
      3      -6.2255      1.00000
      4      -2.1102      1.00000
      5       2.6557     -0.00000
      6       5.1504     -0.00000
      7       5.5104     -0.00000
      8       9.3296      0.00000
      9       9.6611      0.00000
     10      11.3416      0.00000
     11      12.8568      0.00000
     12      12.9053      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.6053      1.00000
      2      -9.5224      1.00000
      3      -6.2255      1.00000
      4      -2.1102      1.00000
      5       2.6557     -0.00000
      6       5.1504     -0.00000
      7       5.5104     -0.00000
      8       9.3296      0.00000
      9       9.6611      0.00000
     10      11.3416      0.00000
     11      12.8568      0.00000
     12      12.9053      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7031      1.00000
      2      -8.6146      1.00000
      3      -5.3061      1.00000
      4      -1.2141      1.00000
      5       3.4011     -0.00000
      6       5.8231     -0.00000
      7       6.2073     -0.00000
      8       7.1533     -0.00000
      9       8.7878      0.00000
     10      10.0489      0.00000
     11      10.9619      0.00000
     12      11.2861      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.7031      1.00000
      2      -8.6146      1.00000
      3      -5.3061      1.00000
      4      -1.2141      1.00000
      5       3.4011     -0.00000
      6       5.8231     -0.00000
      7       6.2073     -0.00000
      8       7.1532     -0.00000
      9       8.7878      0.00000
     10      10.0489      0.00000
     11      11.0333      0.00000
     12      11.2861      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.7031      1.00000
      2      -8.6146      1.00000
      3      -5.3061      1.00000
      4      -1.2141      1.00000
      5       3.4011     -0.00000
      6       5.8231     -0.00000
      7       6.2073     -0.00000
      8       7.1533     -0.00000
      9       8.7878      0.00000
     10      10.0489      0.00000
     11      10.9899      0.00000
     12      11.2861      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1969      1.00000
      2      -7.0969      1.00000
      3      -3.7738      1.00000
      4       0.2499      1.00000
      5       2.8157     -0.00000
      6       4.6009     -0.00000
      7       5.1176     -0.00000
      8       7.1282     -0.00000
      9       7.4990      0.00000
     10       7.8571      0.00000
     11      10.1157      0.00000
     12      10.9596      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1969      1.00000
      2      -7.0969      1.00000
      3      -3.7738      1.00000
      4       0.2499      1.00000
      5       2.8157     -0.00000
      6       4.6009     -0.00000
      7       5.1176     -0.00000
      8       7.1282     -0.00000
      9       7.4990      0.00000
     10       7.8571      0.00000
     11      10.1157      0.00000
     12      10.9596      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1969      1.00000
      2      -7.0969      1.00000
      3      -3.7738      1.00000
      4       0.2499      1.00000
      5       2.8157     -0.00000
      6       4.6009     -0.00000
      7       5.1176     -0.00000
      8       7.1282     -0.00000
      9       7.4990      0.00000
     10       7.8571      0.00000
     11      10.1157      0.00000
     12      10.9596      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0821      1.00000
      2      -4.9705      1.00000
      3      -1.8040      1.00000
      4      -0.8783      1.00000
      5       1.1923      1.00005
      6       2.4716     -0.00002
      7       4.3863     -0.00000
      8       6.4930     -0.00000
      9       7.9695      0.00000
     10       8.8735      0.00000
     11       9.4081      0.00000
     12      10.5491      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0821      1.00000
      2      -4.9705      1.00000
      3      -1.8040      1.00000
      4      -0.8783      1.00000
      5       1.1923      1.00005
      6       2.4716     -0.00002
      7       4.3863     -0.00000
      8       6.4929     -0.00000
      9       7.9694      0.00000
     10       8.8735      0.00000
     11       9.4081      0.00000
     12      10.9022      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0821      1.00000
      2      -4.9705      1.00000
      3      -1.8040      1.00000
      4      -0.8783      1.00000
      5       1.1923      1.00005
      6       2.4716     -0.00002
      7       4.3863     -0.00000
      8       6.4930     -0.00000
      9       7.9695      0.00000
     10       8.8735      0.00000
     11       9.4081      0.00000
     12      10.5986      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3709      1.00000
      2      -4.3567      1.00000
      3      -2.5738      1.00000
      4      -1.8799      1.00000
      5       1.0379      1.00000
      6       1.4461      1.01250
      7       4.9608     -0.00000
      8       4.9937     -0.00000
      9       8.7104      0.00000
     10       8.7881      0.00000
     11       9.1714      0.00000
     12      10.8514      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3709      1.00000
      2      -4.3567      1.00000
      3      -2.5738      1.00000
      4      -1.8799      1.00000
      5       1.0378      1.00000
      6       1.4461      1.01249
      7       4.9608     -0.00000
      8       4.9937     -0.00000
      9       8.7104      0.00000
     10       8.7882      0.00000
     11       9.1714      0.00000
     12      10.8514      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3709      1.00000
      2      -4.3567      1.00000
      3      -2.5738      1.00000
      4      -1.8799      1.00000
      5       1.0379      1.00000
      6       1.4461      1.01249
      7       4.9608     -0.00000
      8       4.9937     -0.00000
      9       8.7104      0.00000
     10       8.7881      0.00000
     11       9.1714      0.00000
     12      10.8514      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0039      1.00000
      2      -8.9174      1.00000
      3      -5.6128      1.00000
      4      -1.5132      1.00000
      5       3.1592     -0.00000
      6       5.6299     -0.00000
      7       5.9916     -0.00000
      8       9.0545      0.00000
      9       9.3248      0.00000
     10      10.0702      0.00000
     11      10.2065      0.00000
     12      10.7921      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.0039      1.00000
      2      -8.9174      1.00000
      3      -5.6128      1.00000
      4      -1.5132      1.00000
      5       3.1592     -0.00000
      6       5.6299     -0.00000
      7       5.9916     -0.00000
      8       9.0545      0.00000
      9       9.3248      0.00000
     10      10.0702      0.00000
     11      10.2065      0.00000
     12      10.7921      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.0039      1.00000
      2      -8.9174      1.00000
      3      -5.6128      1.00000
      4      -1.5132      1.00000
      5       3.1592     -0.00000
      6       5.6299     -0.00000
      7       5.9916     -0.00000
      8       9.0545      0.00000
      9       9.3248      0.00000
     10      10.0702      0.00000
     11      10.2065      0.00000
     12      10.7921      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7995      1.00000
      2      -7.7043      1.00000
      3      -4.3849      1.00000
      4      -0.3207      1.00000
      5       4.0338     -0.00000
      6       5.1831     -0.00000
      7       6.6420     -0.00000
      8       7.0082     -0.00000
      9       7.0154     -0.00000
     10       7.8535      0.00000
     11       9.4624      0.00000
     12       9.8857      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7995      1.00000
      2      -7.7043      1.00000
      3      -4.3849      1.00000
      4      -0.3207      1.00000
      5       4.0338     -0.00000
      6       5.1831     -0.00000
      7       6.6420     -0.00000
      8       7.0082     -0.00000
      9       7.0154     -0.00000
     10       7.8535      0.00000
     11       9.4624      0.00000
     12       9.8857      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7995      1.00000
      2      -7.7043      1.00000
      3      -4.3849      1.00000
      4      -0.3207      1.00000
      5       4.0338     -0.00000
      6       5.1831     -0.00000
      7       6.6420     -0.00000
      8       7.0082     -0.00000
      9       7.0154     -0.00000
     10       7.8535      0.00000
     11       9.4624      0.00000
     12       9.8857      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7995      1.00000
      2      -7.7043      1.00000
      3      -4.3849      1.00000
      4      -0.3207      1.00000
      5       4.0338     -0.00000
      6       5.1831     -0.00000
      7       6.6420     -0.00000
      8       7.0082     -0.00000
      9       7.0154     -0.00000
     10       7.8535      0.00000
     11       9.4624      0.00000
     12       9.8857      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7995      1.00000
      2      -7.7043      1.00000
      3      -4.3849      1.00000
      4      -0.3207      1.00000
      5       4.0338     -0.00000
      6       5.1831     -0.00000
      7       6.6421     -0.00000
      8       7.0082     -0.00000
      9       7.0154     -0.00000
     10       7.8535      0.00000
     11       9.4624      0.00000
     12       9.8857      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7995      1.00000
      2      -7.7043      1.00000
      3      -4.3849      1.00000
      4      -0.3207      1.00000
      5       4.0338     -0.00000
      6       5.1831     -0.00000
      7       6.6420     -0.00000
      8       7.0082     -0.00000
      9       7.0154     -0.00000
     10       7.8535      0.00000
     11       9.4624      0.00000
     12       9.8857      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9882      1.00000
      2      -5.8798      1.00000
      3      -2.5655      1.00000
      4       0.8430      1.00000
      5       1.7463      0.77808
      6       3.2063     -0.00000
      7       5.6843     -0.00000
      8       6.1170     -0.00000
      9       6.9012     -0.00000
     10       8.2625      0.00000
     11       8.4752      0.00000
     12       8.7108      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9882      1.00000
      2      -5.8798      1.00000
      3      -2.5655      1.00000
      4       0.8430      1.00000
      5       1.7463      0.77814
      6       3.2063     -0.00000
      7       5.6843     -0.00000
      8       6.1170     -0.00000
      9       6.9012     -0.00000
     10       8.2625      0.00000
     11       8.4752      0.00000
     12       8.7108      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9882      1.00000
      2      -5.8798      1.00000
      3      -2.5655      1.00000
      4       0.8430      1.00000
      5       1.7463      0.77809
      6       3.2063     -0.00000
      7       5.6843     -0.00000
      8       6.1170     -0.00000
      9       6.9012     -0.00000
     10       8.2625      0.00000
     11       8.4752      0.00000
     12       8.7108      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9882      1.00000
      2      -5.8798      1.00000
      3      -2.5655      1.00000
      4       0.8430      1.00000
      5       1.7463      0.77807
      6       3.2063     -0.00000
      7       5.6843     -0.00000
      8       6.1170     -0.00000
      9       6.9012     -0.00000
     10       8.2625      0.00000
     11       8.4752      0.00000
     12       8.7108      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9882      1.00000
      2      -5.8798      1.00000
      3      -2.5655      1.00000
      4       0.8430      1.00000
      5       1.7463      0.77810
      6       3.2063     -0.00000
      7       5.6843     -0.00000
      8       6.1170     -0.00000
      9       6.9012     -0.00000
     10       8.2625      0.00000
     11       8.4752      0.00000
     12       8.7108      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9882      1.00000
      2      -5.8798      1.00000
      3      -2.5655      1.00000
      4       0.8430      1.00000
      5       1.7463      0.77813
      6       3.2063     -0.00000
      7       5.6843     -0.00000
      8       6.1170     -0.00000
      9       6.9012     -0.00000
     10       8.2625      0.00000
     11       8.4752      0.00000
     12       8.7108      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5666      1.00000
      2      -3.4705      1.00000
      3      -2.5740      1.00000
      4      -0.6185      1.00000
      5       0.2970      1.00000
      6       2.9041     -0.00000
      7       3.9058     -0.00000
      8       6.0790     -0.00000
      9       6.5578     -0.00000
     10       7.9001      0.00000
     11       8.3519      0.00000
     12      10.2527      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5666      1.00000
      2      -3.4705      1.00000
      3      -2.5740      1.00000
      4      -0.6185      1.00000
      5       0.2970      1.00000
      6       2.9041     -0.00000
      7       3.9058     -0.00000
      8       6.0790     -0.00000
      9       6.5578     -0.00000
     10       7.9001      0.00000
     11       8.3519      0.00000
     12      10.2527      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5666      1.00000
      2      -3.4705      1.00000
      3      -2.5740      1.00000
      4      -0.6185      1.00000
      5       0.2970      1.00000
      6       2.9041     -0.00000
      7       3.9058     -0.00000
      8       6.0790     -0.00000
      9       6.5578     -0.00000
     10       7.9001      0.00000
     11       8.3519      0.00000
     12      10.2527      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5666      1.00000
      2      -3.4705      1.00000
      3      -2.5740      1.00000
      4      -0.6185      1.00000
      5       0.2970      1.00000
      6       2.9041     -0.00000
      7       3.9058     -0.00000
      8       6.0790     -0.00000
      9       6.5578     -0.00000
     10       7.9001      0.00000
     11       8.3519      0.00000
     12      10.2527      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5666      1.00000
      2      -3.4705      1.00000
      3      -2.5740      1.00000
      4      -0.6185      1.00000
      5       0.2970      1.00000
      6       2.9041     -0.00000
      7       3.9058     -0.00000
      8       6.0790     -0.00000
      9       6.5578     -0.00000
     10       7.9001      0.00000
     11       8.3519      0.00000
     12      10.2527      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5666      1.00000
      2      -3.4705      1.00000
      3      -2.5740      1.00000
      4      -0.6185      1.00000
      5       0.2970      1.00000
      6       2.9041     -0.00000
      7       3.9058     -0.00000
      8       6.0790     -0.00000
      9       6.5578     -0.00000
     10       7.9001      0.00000
     11       8.3519      0.00000
     12      10.2527      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2895      1.00000
      2      -6.1832      1.00000
      3      -2.8583      1.00000
      4       1.1051      1.00001
      5       3.6145     -0.00000
      6       3.6978     -0.00000
      7       5.3197     -0.00000
      8       5.4802     -0.00000
      9       6.3359     -0.00000
     10       7.7987      0.00000
     11       8.2597      0.00000
     12       8.8527      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.2895      1.00000
      2      -6.1832      1.00000
      3      -2.8583      1.00000
      4       1.1051      1.00001
      5       3.6145     -0.00000
      6       3.6978     -0.00000
      7       5.3197     -0.00000
      8       5.4801     -0.00000
      9       6.3359     -0.00000
     10       7.7989      0.00000
     11       8.2945      0.00000
     12       8.8468      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2895      1.00000
      2      -6.1832      1.00000
      3      -2.8583      1.00000
      4       1.1051      1.00001
      5       3.6145     -0.00000
      6       3.6978     -0.00000
      7       5.3197     -0.00000
      8       5.4803     -0.00000
      9       6.3360     -0.00000
     10       7.7983      0.00000
     11       8.2481      0.00000
     12       8.8700      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -4.0574      1.00000
      3      -0.9277      1.00000
      4       0.0225      1.00000
      5       2.0151     -0.02507
      6       2.6319     -0.00000
      7       3.5308     -0.00000
      8       4.7165     -0.00000
      9       5.5803     -0.00000
     10       7.3636     -0.00000
     11       7.9108      0.00000
     12       8.8523      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -4.0574      1.00000
      3      -0.9277      1.00000
      4       0.0225      1.00000
      5       2.0151     -0.02507
      6       2.6319     -0.00000
      7       3.5308     -0.00000
      8       4.7165     -0.00000
      9       5.5803     -0.00000
     10       7.3636     -0.00000
     11       7.9108      0.00000
     12       8.8523      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -4.0574      1.00000
      3      -0.9277      1.00000
      4       0.0225      1.00000
      5       2.0151     -0.02507
      6       2.6319     -0.00000
      7       3.5308     -0.00000
      8       4.7165     -0.00000
      9       5.5803     -0.00000
     10       7.3636     -0.00000
     11       7.9108      0.00000
     12       8.8523      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -4.0574      1.00000
      3      -0.9277      1.00000
      4       0.0225      1.00000
      5       2.0151     -0.02507
      6       2.6319     -0.00000
      7       3.5308     -0.00000
      8       4.7165     -0.00000
      9       5.5803     -0.00000
     10       7.3636     -0.00000
     11       7.9108      0.00000
     12       8.8523      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -4.0574      1.00000
      3      -0.9277      1.00000
      4       0.0225      1.00000
      5       2.0151     -0.02507
      6       2.6319     -0.00000
      7       3.5308     -0.00000
      8       4.7165     -0.00000
      9       5.5803     -0.00000
     10       7.3636     -0.00000
     11       7.9108      0.00000
     12       8.8523      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1679      1.00000
      2      -4.0574      1.00000
      3      -0.9277      1.00000
      4       0.0225      1.00000
      5       2.0151     -0.02507
      6       2.6319     -0.00000
      7       3.5308     -0.00000
      8       4.7165     -0.00000
      9       5.5803     -0.00000
     10       7.3636     -0.00000
     11       7.9108      0.00000
     12       8.8523      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.4629      1.00000
      2      -3.4290      1.00000
      3      -1.6927      1.00000
      4      -0.9682      1.00000
      5       1.8287      0.42812
      6       1.8436      0.39161
      7       3.0659     -0.00000
      8       4.7403     -0.00000
      9       5.8356     -0.00000
     10       5.8763     -0.00000
     11       7.7183      0.00000
     12       9.3671      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4629      1.00000
      2      -3.4290      1.00000
      3      -1.6927      1.00000
      4      -0.9682      1.00000
      5       1.8287      0.42822
      6       1.8436      0.39166
      7       3.0659     -0.00000
      8       4.7403     -0.00000
      9       5.8356     -0.00000
     10       5.8763     -0.00000
     11       7.7183      0.00000
     12       9.3671      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4629      1.00000
      2      -3.4290      1.00000
      3      -1.6927      1.00000
      4      -0.9682      1.00000
      5       1.8287      0.42810
      6       1.8436      0.39170
      7       3.0659     -0.00000
      8       4.7403     -0.00000
      9       5.8356     -0.00000
     10       5.8763     -0.00000
     11       7.7183      0.00000
     12       9.3671      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.7395      1.00000
      2      -1.6911      1.00000
      3      -0.7818      1.00000
      4      -0.7761      1.00000
      5       1.0875      1.00000
      6       1.1751      1.00003
      7       2.5560     -0.00000
      8       4.6144     -0.00000
      9       5.0205     -0.00000
     10       5.6334     -0.00000
     11       7.9892      0.00000
     12       8.1899      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.7395      1.00000
      2      -1.6911      1.00000
      3      -0.7818      1.00000
      4      -0.7761      1.00000
      5       1.0875      1.00000
      6       1.1751      1.00003
      7       2.5560     -0.00000
      8       4.6143     -0.00000
      9       5.0205     -0.00000
     10       5.6334     -0.00000
     11       7.9892      0.00000
     12       8.1899      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.7395      1.00000
      2      -1.6911      1.00000
      3      -0.7818      1.00000
      4      -0.7761      1.00000
      5       1.0875      1.00000
      6       1.1751      1.00003
      7       2.5560     -0.00000
      8       4.6143     -0.00000
      9       5.0205     -0.00000
     10       5.6334     -0.00000
     11       7.9891      0.00000
     12       8.1899      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
  8.115  13.855  -0.000  -0.002   0.000  -0.000  -0.006  -0.000
 13.855  23.648  -0.000  -0.003   0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.878  -0.000   0.000   5.473  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.795   0.000   0.000
 -0.006  -0.010   0.000   5.473  -0.000   0.000  15.802  -0.000
 -0.000  -0.000   0.000  -0.000   5.470   0.000  -0.000  15.795
 pseudopotential strength for first ion, spin component:           2
  8.115  13.855  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.855  23.648  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.878   0.000   0.000   5.473   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.795   0.000   0.000
 -0.006  -0.010   0.000   5.473   0.000   0.000  15.802   0.000
 -0.000  -0.000   0.000   0.000   5.470   0.000   0.000  15.795
 total augmentation occupancy for first ion, spin component:           1
114.735 -61.290   0.000  -0.211   0.000  -0.000  -0.004  -0.000
-61.290  32.741  -0.000   0.102  -0.000   0.000   0.004   0.000
  0.000  -0.000   2.091  -0.000   0.000  -0.324   0.000  -0.000
 -0.211   0.102  -0.000   1.775  -0.000   0.000  -0.272   0.000
  0.000  -0.000   0.000  -0.000   2.091  -0.000   0.000  -0.324
 -0.000   0.000  -0.324   0.000  -0.000   0.050  -0.000   0.000
 -0.004   0.004   0.000  -0.272   0.000  -0.000   0.042  -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
  0.010  -0.006  -0.000  -0.006  -0.000   0.000   0.001   0.000
 -0.006   0.003   0.000   0.003   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.006   0.003   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     71.2517: real time     71.7483
    FORNL :  cpu time      0.2712: real time      0.2751
    FORCOR:  cpu time      1.7629: real time      1.7733
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.493E-05 0.261E-04 0.120E+03   -.923E-13 -.547E-13 -.119E+03   -.477E-05 -.243E-04 -.107E+01
   0.136E-05 -.711E-05 0.391E-05   0.132E-12 0.829E-13 0.000E+00   -.141E-05 0.711E-05 0.412E-06
   -.414E-05 -.151E-04 -.120E+03   -.450E-13 -.287E-13 0.119E+03   0.300E-05 0.156E-04 0.107E+01
 -----------------------------------------------------------------------------------------------
   0.176E-05 0.381E-05 0.532E-04   -.554E-14 -.486E-15 0.000E+00   -.318E-05 -.160E-05 -.169E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000      0.000001     -0.098105
      2.85746      1.64976      2.33311         0.000001     -0.000000     -0.000055
      0.00000      0.00000      4.66621        -0.000001     -0.000001      0.098160
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002      0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.05672050 eV

  energy  without entropy=       -8.04850756  energy(sigma->0) =       -8.05398286
 


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


    POTLOK:  cpu time      1.7688: real time      1.7793


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.465E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.9276: real time      1.1516
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0357: real time      0.0359
    POTLOK:  cpu time      1.7728: real time      1.7828
    EDDIAG:  cpu time    109.7009: real time    110.4806
    CHARGE:  cpu time      0.1202: real time      0.1212
 writing wavefunctions
     LOOP+:  cpu time   3070.8290: real time   3095.0068


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


    POTLOK:  cpu time      0.5554: real time      0.5601
    SETDIJ:  cpu time      1.2238: real time      1.2287
    TRIAL :  cpu time    109.7325: real time    110.5204
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1211: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time    111.6389: real time    112.4382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2908063E-04  (-0.2558822E-03)
 number of electron       9.0000000 magnetization       0.0001631
 augmentation part       -0.0015464 magnetization       0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.50525345
  -Hartree energ DENC   =      -327.06425901
  -exchange      EXHF   =        19.66127911
  -V(xc)+E(xc)   XCENC  =       -50.24441316
  PAW double counting   =     61089.59414740   -61029.01625302
  entropy T*S    EENTRO =        -0.00827810
  eigenvalues    EBANDS =       -32.71010321
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05674037 eV

  energy without entropy =       -8.04846228  energy(sigma->0) =       -8.05398101
  exchange ACFDT corr.  =        -0.00870769  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5583
    SETDIJ:  cpu time      1.2311: real time      1.2364
    TRIAL :  cpu time    109.6107: real time    110.3888
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1208: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.5193: real time    112.3081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1968947E-03  (-0.1774627E-03)
 number of electron       9.0000000 magnetization       0.0001647
 augmentation part       -0.0015512 magnetization       0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.50525345
  -Hartree energ DENC   =      -326.97896896
  -exchange      EXHF   =        19.66040479
  -V(xc)+E(xc)   XCENC  =       -50.24472755
  PAW double counting   =     61085.73518244   -61025.15728916
  entropy T*S    EENTRO =        -0.00826696
  eigenvalues    EBANDS =       -32.79441041
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05693727 eV

  energy without entropy =       -8.04867031  energy(sigma->0) =       -8.05418161
  exchange ACFDT corr.  =        -0.00869310  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5588
    SETDIJ:  cpu time      1.2226: real time      1.2278
    TRIAL :  cpu time    109.9313: real time    110.7188
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1209: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.8322: real time    112.6302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1245233E-03  (-0.8943339E-04)
 number of electron       9.0000000 magnetization       0.0001669
 augmentation part       -0.0015573 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.50525345
  -Hartree energ DENC   =      -326.89458093
  -exchange      EXHF   =        19.65949204
  -V(xc)+E(xc)   XCENC  =       -50.24505809
  PAW double counting   =     61081.54365177   -61020.96573391
  entropy T*S    EENTRO =        -0.00826093
  eigenvalues    EBANDS =       -32.87771538
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05706179 eV

  energy without entropy =       -8.04880086  energy(sigma->0) =       -8.05430815
  exchange ACFDT corr.  =        -0.00867805  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5584
    SETDIJ:  cpu time      1.2214: real time      1.2265
    TRIAL :  cpu time    109.8864: real time    110.6707
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1207: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time    111.7855: real time    112.5802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6164394E-04  (-0.4414474E-04)
 number of electron       9.0000000 magnetization       0.0001696
 augmentation part       -0.0015637 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.50525345
  -Hartree energ DENC   =      -326.85748809
  -exchange      EXHF   =        19.65901655
  -V(xc)+E(xc)   XCENC  =       -50.24525177
  PAW double counting   =     61077.75713658   -61017.17922828
  entropy T*S    EENTRO =        -0.00826106
  eigenvalues    EBANDS =       -32.91419717
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05712343 eV

  energy without entropy =       -8.04886238  energy(sigma->0) =       -8.05436975
  exchange ACFDT corr.  =        -0.00867117  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5581
    SETDIJ:  cpu time      1.2232: real time      1.2280
    TRIAL :  cpu time    110.0551: real time    110.8434
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1208: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time    111.9558: real time    112.7542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3046294E-04  (-0.2436179E-04)
 number of electron       9.0000000 magnetization       0.0001727
 augmentation part       -0.0015695 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.50525345
  -Hartree energ DENC   =      -326.86420349
  -exchange      EXHF   =        19.65899375
  -V(xc)+E(xc)   XCENC  =       -50.24529699
  PAW double counting   =     61075.17163156   -61014.59374903
  entropy T*S    EENTRO =        -0.00826518
  eigenvalues    EBANDS =       -32.90741831
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05715390 eV

  energy without entropy =       -8.04888872  energy(sigma->0) =       -8.05439884
  exchange ACFDT corr.  =        -0.00867259  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5547: real time      0.5590
    SETDIJ:  cpu time      1.2347: real time      1.2397
    TRIAL :  cpu time    109.8836: real time    110.6660
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1210: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time    111.7967: real time    112.5895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1777053E-04  (-0.1316161E-04)
 number of electron       9.0000000 magnetization       0.0001760
 augmentation part       -0.0015740 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.50525345
  -Hartree energ DENC   =      -326.88791545
  -exchange      EXHF   =        19.65921050
  -V(xc)+E(xc)   XCENC  =       -50.24525601
  PAW double counting   =     61073.81499634   -61013.23717656
  entropy T*S    EENTRO =        -0.00827033
  eigenvalues    EBANDS =       -32.88391498
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05717167 eV

  energy without entropy =       -8.04890134  energy(sigma->0) =       -8.05441489
  exchange ACFDT corr.  =        -0.00867828  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5580
    SETDIJ:  cpu time      1.2234: real time      1.2281
    TRIAL :  cpu time    109.7638: real time    110.5489
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    109.7965: real time    110.5868
    CHARGE:  cpu time      0.1204: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time    221.4606: real time    223.0460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9243187E-05  (-0.6519351E-05)
 number of electron       9.0000000 magnetization       0.0001791
 augmentation part       -0.0015769 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.50525345
  -Hartree energ DENC   =      -326.90650019
  -exchange      EXHF   =        19.65960596
  -V(xc)+E(xc)   XCENC  =       -50.24519773
  PAW double counting   =     61073.28638619   -61012.70860810
  entropy T*S    EENTRO =        -0.00827454
  eigenvalues    EBANDS =       -32.86559041
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05718091 eV

  energy without entropy =       -8.04890637  energy(sigma->0) =       -8.05442273
  exchange ACFDT corr.  =        -0.00868406  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9683


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.3223       2 -71.1987       3 -71.3241
 
 
 
 E-fermi :   1.8181     XC(G=0):  -4.3944     alpha+bet : -7.1006

 Fermi energy:         1.8180972635

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8955      1.00000
      2      -9.8189      1.00000
      3      -6.5335      1.00000
      4      -2.4060      1.00000
      5       2.3952     -0.00017
      6       4.9015     -0.00000
      7       5.2626     -0.00000
      8       9.1328      0.00000
      9       9.4386      0.00000
     10      14.8909      0.00000
     11      14.8914      0.00000
     12      15.0123      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5950      1.00000
      2      -9.5169      1.00000
      3      -6.2278      1.00000
      4      -2.1089      1.00000
      5       2.6501     -0.00000
      6       5.1470     -0.00000
      7       5.5066     -0.00000
      8       9.3264      0.00000
      9       9.6603      0.00000
     10      11.3509      0.00000
     11      12.8622      0.00000
     12      12.9155      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5950      1.00000
      2      -9.5169      1.00000
      3      -6.2278      1.00000
      4      -2.1089      1.00000
      5       2.6501     -0.00000
      6       5.1470     -0.00000
      7       5.5066     -0.00000
      8       9.3264      0.00000
      9       9.6603      0.00000
     10      11.3509      0.00000
     11      12.8622      0.00000
     12      12.9155      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5950      1.00000
      2      -9.5169      1.00000
      3      -6.2278      1.00000
      4      -2.1089      1.00000
      5       2.6501     -0.00000
      6       5.1470     -0.00000
      7       5.5066     -0.00000
      8       9.3264      0.00000
      9       9.6603      0.00000
     10      11.3509      0.00000
     11      12.8622      0.00000
     12      12.9155      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6927      1.00000
      2      -8.6090      1.00000
      3      -5.3085      1.00000
      4      -1.2127      1.00000
      5       3.3958     -0.00000
      6       5.8205     -0.00000
      7       6.2043     -0.00000
      8       7.1620     -0.00000
      9       8.7928      0.00000
     10      10.0453      0.00000
     11      10.8837      0.00000
     12      11.2965      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6927      1.00000
      2      -8.6090      1.00000
      3      -5.3085      1.00000
      4      -1.2127      1.00000
      5       3.3958     -0.00000
      6       5.8205     -0.00000
      7       6.2043     -0.00000
      8       7.1620     -0.00000
      9       8.7928      0.00000
     10      10.0453      0.00000
     11      10.8833      0.00000
     12      11.2965      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6927      1.00000
      2      -8.6090      1.00000
      3      -5.3085      1.00000
      4      -1.2127      1.00000
      5       3.3958     -0.00000
      6       5.8205     -0.00000
      7       6.2043     -0.00000
      8       7.1620     -0.00000
      9       8.7928      0.00000
     10      10.0453      0.00000
     11      10.8835      0.00000
     12      11.2965      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1865      1.00000
      2      -7.0913      1.00000
      3      -3.7764      1.00000
      4       0.2512      1.00000
      5       2.8255     -0.00000
      6       4.6015     -0.00000
      7       5.1171     -0.00000
      8       7.1239     -0.00000
      9       7.4959      0.00000
     10       7.8568      0.00000
     11      10.1262      0.00000
     12      10.9616      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1865      1.00000
      2      -7.0913      1.00000
      3      -3.7764      1.00000
      4       0.2512      1.00000
      5       2.8256     -0.00000
      6       4.6015     -0.00000
      7       5.1171     -0.00000
      8       7.1239     -0.00000
      9       7.4959      0.00000
     10       7.8568      0.00000
     11      10.1262      0.00000
     12      10.9616      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1865      1.00000
      2      -7.0913      1.00000
      3      -3.7764      1.00000
      4       0.2512      1.00000
      5       2.8255     -0.00000
      6       4.6015     -0.00000
      7       5.1171     -0.00000
      8       7.1239     -0.00000
      9       7.4959      0.00000
     10       7.8568      0.00000
     11      10.1262      0.00000
     12      10.9616      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0715      1.00000
      2      -4.9649      1.00000
      3      -1.8036      1.00000
      4      -0.8711      1.00000
      5       1.1972      1.00005
      6       2.4734     -0.00002
      7       4.3836     -0.00000
      8       6.4876     -0.00000
      9       7.9700      0.00000
     10       8.8719      0.00000
     11       9.4188      0.00000
     12      11.0892      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0715      1.00000
      2      -4.9649      1.00000
      3      -1.8036      1.00000
      4      -0.8711      1.00000
      5       1.1972      1.00005
      6       2.4734     -0.00002
      7       4.3836     -0.00000
      8       6.4876     -0.00000
      9       7.9700      0.00000
     10       8.8719      0.00000
     11       9.4188      0.00000
     12      11.0863      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0715      1.00000
      2      -4.9649      1.00000
      3      -1.8036      1.00000
      4      -0.8711      1.00000
      5       1.1972      1.00005
      6       2.4734     -0.00002
      7       4.3836     -0.00000
      8       6.4876     -0.00000
      9       7.9700      0.00000
     10       8.8719      0.00000
     11       9.4188      0.00000
     12      11.0517      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3602      1.00000
      2      -4.3458      1.00000
      3      -2.5664      1.00000
      4      -1.8765      1.00000
      5       1.0321      1.00000
      6       1.4459      1.01209
      7       4.9613     -0.00000
      8       4.9940     -0.00000
      9       8.7045      0.00000
     10       8.7875      0.00000
     11       9.1821      0.00000
     12      10.8573      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3602      1.00000
      2      -4.3458      1.00000
      3      -2.5664      1.00000
      4      -1.8765      1.00000
      5       1.0321      1.00000
      6       1.4459      1.01209
      7       4.9613     -0.00000
      8       4.9940     -0.00000
      9       8.7045      0.00000
     10       8.7876      0.00000
     11       9.1821      0.00000
     12      10.8573      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3602      1.00000
      2      -4.3458      1.00000
      3      -2.5664      1.00000
      4      -1.8765      1.00000
      5       1.0321      1.00000
      6       1.4459      1.01209
      7       4.9613     -0.00000
      8       4.9940     -0.00000
      9       8.7045      0.00000
     10       8.7875      0.00000
     11       9.1821      0.00000
     12      10.8573      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9936      1.00000
      2      -8.9119      1.00000
      3      -5.6152      1.00000
      4      -1.5119      1.00000
      5       3.1537     -0.00000
      6       5.6266     -0.00000
      7       5.9880     -0.00000
      8       9.0616      0.00000
      9       9.3326      0.00000
     10      10.0701      0.00000
     11      10.2065      0.00000
     12      10.7979      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9936      1.00000
      2      -8.9119      1.00000
      3      -5.6152      1.00000
      4      -1.5119      1.00000
      5       3.1537     -0.00000
      6       5.6266     -0.00000
      7       5.9880     -0.00000
      8       9.0616      0.00000
      9       9.3326      0.00000
     10      10.0701      0.00000
     11      10.2065      0.00000
     12      10.7979      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9936      1.00000
      2      -8.9119      1.00000
      3      -5.6152      1.00000
      4      -1.5119      1.00000
      5       3.1537     -0.00000
      6       5.6266     -0.00000
      7       5.9880     -0.00000
      8       9.0616      0.00000
      9       9.3326      0.00000
     10      10.0701      0.00000
     11      10.2065      0.00000
     12      10.7979      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7891      1.00000
      2      -7.6988      1.00000
      3      -4.3875      1.00000
      4      -0.3194      1.00000
      5       4.0309     -0.00000
      6       5.1904     -0.00000
      7       6.6396     -0.00000
      8       7.0031     -0.00000
      9       7.0237     -0.00000
     10       7.8623      0.00000
     11       9.4655      0.00000
     12       9.8850      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7891      1.00000
      2      -7.6988      1.00000
      3      -4.3875      1.00000
      4      -0.3194      1.00000
      5       4.0309     -0.00000
      6       5.1904     -0.00000
      7       6.6396     -0.00000
      8       7.0031     -0.00000
      9       7.0237     -0.00000
     10       7.8623      0.00000
     11       9.4655      0.00000
     12       9.8850      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7891      1.00000
      2      -7.6988      1.00000
      3      -4.3875      1.00000
      4      -0.3194      1.00000
      5       4.0309     -0.00000
      6       5.1904     -0.00000
      7       6.6396     -0.00000
      8       7.0031     -0.00000
      9       7.0237     -0.00000
     10       7.8623      0.00000
     11       9.4655      0.00000
     12       9.8850      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7891      1.00000
      2      -7.6988      1.00000
      3      -4.3875      1.00000
      4      -0.3194      1.00000
      5       4.0309     -0.00000
      6       5.1904     -0.00000
      7       6.6396     -0.00000
      8       7.0031     -0.00000
      9       7.0237     -0.00000
     10       7.8623      0.00000
     11       9.4655      0.00000
     12       9.8850      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7891      1.00000
      2      -7.6988      1.00000
      3      -4.3875      1.00000
      4      -0.3194      1.00000
      5       4.0309     -0.00000
      6       5.1904     -0.00000
      7       6.6396     -0.00000
      8       7.0031     -0.00000
      9       7.0237     -0.00000
     10       7.8623      0.00000
     11       9.4655      0.00000
     12       9.8850      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7891      1.00000
      2      -7.6988      1.00000
      3      -4.3875      1.00000
      4      -0.3194      1.00000
      5       4.0309     -0.00000
      6       5.1904     -0.00000
      7       6.6396     -0.00000
      8       7.0031     -0.00000
      9       7.0237     -0.00000
     10       7.8623      0.00000
     11       9.4655      0.00000
     12       9.8850      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9777      1.00000
      2      -5.8742      1.00000
      3      -2.5681      1.00000
      4       0.8504      1.00000
      5       1.7503      0.77058
      6       3.2121     -0.00000
      7       5.6815     -0.00000
      8       6.1158     -0.00000
      9       6.9058     -0.00000
     10       8.2589      0.00000
     11       8.4712      0.00000
     12       8.7183      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9777      1.00000
      2      -5.8742      1.00000
      3      -2.5681      1.00000
      4       0.8504      1.00000
      5       1.7503      0.77056
      6       3.2121     -0.00000
      7       5.6815     -0.00000
      8       6.1158     -0.00000
      9       6.9058     -0.00000
     10       8.2589      0.00000
     11       8.4712      0.00000
     12       8.7183      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9777      1.00000
      2      -5.8742      1.00000
      3      -2.5681      1.00000
      4       0.8504      1.00000
      5       1.7503      0.77057
      6       3.2121     -0.00000
      7       5.6815     -0.00000
      8       6.1158     -0.00000
      9       6.9058     -0.00000
     10       8.2589      0.00000
     11       8.4712      0.00000
     12       8.7183      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9777      1.00000
      2      -5.8742      1.00000
      3      -2.5681      1.00000
      4       0.8504      1.00000
      5       1.7503      0.77058
      6       3.2121     -0.00000
      7       5.6815     -0.00000
      8       6.1158     -0.00000
      9       6.9058     -0.00000
     10       8.2589      0.00000
     11       8.4712      0.00000
     12       8.7183      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9777      1.00000
      2      -5.8742      1.00000
      3      -2.5681      1.00000
      4       0.8504      1.00000
      5       1.7503      0.77057
      6       3.2121     -0.00000
      7       5.6815     -0.00000
      8       6.1158     -0.00000
      9       6.9058     -0.00000
     10       8.2589      0.00000
     11       8.4712      0.00000
     12       8.7183      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9777      1.00000
      2      -5.8742      1.00000
      3      -2.5681      1.00000
      4       0.8504      1.00000
      5       1.7503      0.77056
      6       3.2121     -0.00000
      7       5.6815     -0.00000
      8       6.1158     -0.00000
      9       6.9058     -0.00000
     10       8.2589      0.00000
     11       8.4712      0.00000
     12       8.7183      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5558      1.00000
      2      -3.4646      1.00000
      3      -2.5632      1.00000
      4      -0.6163      1.00000
      5       0.2963      1.00000
      6       2.9024     -0.00000
      7       3.9060     -0.00000
      8       6.0874     -0.00000
      9       6.5584     -0.00000
     10       7.9004      0.00000
     11       8.3523      0.00000
     12      10.2194      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5558      1.00000
      2      -3.4646      1.00000
      3      -2.5632      1.00000
      4      -0.6163      1.00000
      5       0.2963      1.00000
      6       2.9024     -0.00000
      7       3.9060     -0.00000
      8       6.0874     -0.00000
      9       6.5584     -0.00000
     10       7.9004      0.00000
     11       8.3523      0.00000
     12      10.2194      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5558      1.00000
      2      -3.4646      1.00000
      3      -2.5632      1.00000
      4      -0.6163      1.00000
      5       0.2963      1.00000
      6       2.9024     -0.00000
      7       3.9060     -0.00000
      8       6.0874     -0.00000
      9       6.5584     -0.00000
     10       7.9004      0.00000
     11       8.3523      0.00000
     12      10.2194      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5558      1.00000
      2      -3.4646      1.00000
      3      -2.5632      1.00000
      4      -0.6163      1.00000
      5       0.2963      1.00000
      6       2.9024     -0.00000
      7       3.9060     -0.00000
      8       6.0874     -0.00000
      9       6.5584     -0.00000
     10       7.9004      0.00000
     11       8.3523      0.00000
     12      10.2194      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5558      1.00000
      2      -3.4646      1.00000
      3      -2.5632      1.00000
      4      -0.6163      1.00000
      5       0.2963      1.00000
      6       2.9024     -0.00000
      7       3.9060     -0.00000
      8       6.0874     -0.00000
      9       6.5584     -0.00000
     10       7.9004      0.00000
     11       8.3523      0.00000
     12      10.2194      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5558      1.00000
      2      -3.4646      1.00000
      3      -2.5632      1.00000
      4      -0.6163      1.00000
      5       0.2963      1.00000
      6       2.9024     -0.00000
      7       3.9060     -0.00000
      8       6.0874     -0.00000
      9       6.5584     -0.00000
     10       7.9004      0.00000
     11       8.3523      0.00000
     12      10.2194      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2790      1.00000
      2      -6.1776      1.00000
      3      -2.8611      1.00000
      4       1.1064      1.00000
      5       3.6237     -0.00000
      6       3.7086     -0.00000
      7       5.3263     -0.00000
      8       5.4788     -0.00000
      9       6.3360     -0.00000
     10       7.7950      0.00000
     11       8.5182      0.00000
     12       8.7597      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.2790      1.00000
      2      -6.1776      1.00000
      3      -2.8611      1.00000
      4       1.1064      1.00000
      5       3.6237     -0.00000
      6       3.7086     -0.00000
      7       5.3263     -0.00000
      8       5.4788     -0.00000
      9       6.3360     -0.00000
     10       7.7950      0.00000
     11       8.5182      0.00000
     12       8.7597      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2790      1.00000
      2      -6.1776      1.00000
      3      -2.8611      1.00000
      4       1.1064      1.00000
      5       3.6237     -0.00000
      6       3.7086     -0.00000
      7       5.3263     -0.00000
      8       5.4788     -0.00000
      9       6.3360     -0.00000
     10       7.7950      0.00000
     11       8.5182      0.00000
     12       8.7597      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1571      1.00000
      2      -4.0517      1.00000
      3      -0.9272      1.00000
      4       0.0299      1.00000
      5       2.0201     -0.02639
      6       2.6406     -0.00000
      7       3.5338     -0.00000
      8       4.7194     -0.00000
      9       5.5795     -0.00000
     10       7.3577      0.00000
     11       7.9080      0.00000
     12       8.8520      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1571      1.00000
      2      -4.0517      1.00000
      3      -0.9272      1.00000
      4       0.0299      1.00000
      5       2.0202     -0.02639
      6       2.6406     -0.00000
      7       3.5338     -0.00000
      8       4.7194     -0.00000
      9       5.5795     -0.00000
     10       7.3577      0.00000
     11       7.9080      0.00000
     12       8.8520      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1571      1.00000
      2      -4.0517      1.00000
      3      -0.9272      1.00000
      4       0.0299      1.00000
      5       2.0201     -0.02639
      6       2.6406     -0.00000
      7       3.5338     -0.00000
      8       4.7194     -0.00000
      9       5.5795     -0.00000
     10       7.3577      0.00000
     11       7.9080      0.00000
     12       8.8520      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1571      1.00000
      2      -4.0517      1.00000
      3      -0.9272      1.00000
      4       0.0299      1.00000
      5       2.0201     -0.02639
      6       2.6406     -0.00000
      7       3.5338     -0.00000
      8       4.7194     -0.00000
      9       5.5795     -0.00000
     10       7.3577      0.00000
     11       7.9080      0.00000
     12       8.8520      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1571      1.00000
      2      -4.0517      1.00000
      3      -0.9272      1.00000
      4       0.0299      1.00000
      5       2.0201     -0.02639
      6       2.6406     -0.00000
      7       3.5338     -0.00000
      8       4.7194     -0.00000
      9       5.5795     -0.00000
     10       7.3577      0.00000
     11       7.9080      0.00000
     12       8.8520      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1571      1.00000
      2      -4.0517      1.00000
      3      -0.9272      1.00000
      4       0.0299      1.00000
      5       2.0202     -0.02639
      6       2.6406     -0.00000
      7       3.5338     -0.00000
      8       4.7194     -0.00000
      9       5.5795     -0.00000
     10       7.3577      0.00000
     11       7.9080      0.00000
     12       8.8520      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.4518      1.00000
      2      -3.4180      1.00000
      3      -1.6852      1.00000
      4      -0.9649      1.00000
      5       1.8232      0.47041
      6       1.8503      0.36999
      7       3.0689     -0.00000
      8       4.7447     -0.00000
      9       5.8361     -0.00000
     10       5.8770     -0.00000
     11       7.7153      0.00000
     12       9.3608      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4518      1.00000
      2      -3.4180      1.00000
      3      -1.6853      1.00000
      4      -0.9649      1.00000
      5       1.8232      0.47036
      6       1.8503      0.36998
      7       3.0689     -0.00000
      8       4.7447     -0.00000
      9       5.8361     -0.00000
     10       5.8770     -0.00000
     11       7.7153      0.00000
     12       9.3608      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4518      1.00000
      2      -3.4180      1.00000
      3      -1.6852      1.00000
      4      -0.9649      1.00000
      5       1.8232      0.47042
      6       1.8503      0.36996
      7       3.0689     -0.00000
      8       4.7447     -0.00000
      9       5.8361     -0.00000
     10       5.8770     -0.00000
     11       7.7153      0.00000
     12       9.3608      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.7284      1.00000
      2      -1.6848      1.00000
      3      -0.7706      1.00000
      4      -0.7646      1.00000
      5       1.0932      1.00000
      6       1.1745      1.00003
      7       2.5560     -0.00000
      8       4.6107     -0.00000
      9       5.0183     -0.00000
     10       5.6334     -0.00000
     11       7.9880      0.00000
     12       8.1895      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.7284      1.00000
      2      -1.6848      1.00000
      3      -0.7706      1.00000
      4      -0.7646      1.00000
      5       1.0932      1.00000
      6       1.1745      1.00003
      7       2.5560     -0.00000
      8       4.6107     -0.00000
      9       5.0183     -0.00000
     10       5.6334     -0.00000
     11       7.9880      0.00000
     12       8.1895      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.7284      1.00000
      2      -1.6848      1.00000
      3      -0.7706      1.00000
      4      -0.7646      1.00000
      5       1.0932      1.00000
      6       1.1745      1.00003
      7       2.5560     -0.00000
      8       4.6107     -0.00000
      9       5.0183     -0.00000
     10       5.6334     -0.00000
     11       7.9880      0.00000
     12       8.1895      0.00000
 Fermi energy:         1.8180972635

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8954      1.00000
      2      -9.8188      1.00000
      3      -6.5333      1.00000
      4      -2.4058      1.00000
      5       2.3952     -0.00017
      6       4.9015     -0.00000
      7       5.2626     -0.00000
      8       9.1328      0.00000
      9       9.4386      0.00000
     10      14.8910      0.00000
     11      14.8917      0.00000
     12      15.0123      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5949      1.00000
      2      -9.5168      1.00000
      3      -6.2277      1.00000
      4      -2.1087      1.00000
      5       2.6502     -0.00000
      6       5.1471     -0.00000
      7       5.5066     -0.00000
      8       9.3265      0.00000
      9       9.6604      0.00000
     10      11.3510      0.00000
     11      12.8622      0.00000
     12      12.9156      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5949      1.00000
      2      -9.5168      1.00000
      3      -6.2277      1.00000
      4      -2.1087      1.00000
      5       2.6502     -0.00000
      6       5.1471     -0.00000
      7       5.5066     -0.00000
      8       9.3265      0.00000
      9       9.6604      0.00000
     10      11.3510      0.00000
     11      12.8622      0.00000
     12      12.9156      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5949      1.00000
      2      -9.5168      1.00000
      3      -6.2277      1.00000
      4      -2.1087      1.00000
      5       2.6502     -0.00000
      6       5.1471     -0.00000
      7       5.5066     -0.00000
      8       9.3265      0.00000
      9       9.6604      0.00000
     10      11.3510      0.00000
     11      12.8622      0.00000
     12      12.9156      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6926      1.00000
      2      -8.6089      1.00000
      3      -5.3083      1.00000
      4      -1.2126      1.00000
      5       3.3959     -0.00000
      6       5.8205     -0.00000
      7       6.2044     -0.00000
      8       7.1621     -0.00000
      9       8.7928      0.00000
     10      10.0453      0.00000
     11      10.8698      0.00000
     12      11.2966      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6926      1.00000
      2      -8.6089      1.00000
      3      -5.3083      1.00000
      4      -1.2126      1.00000
      5       3.3959     -0.00000
      6       5.8205     -0.00000
      7       6.2044     -0.00000
      8       7.1621     -0.00000
      9       8.7928      0.00000
     10      10.0453      0.00000
     11      10.9364      0.00000
     12      11.2966      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6926      1.00000
      2      -8.6089      1.00000
      3      -5.3083      1.00000
      4      -1.2126      1.00000
      5       3.3959     -0.00000
      6       5.8205     -0.00000
      7       6.2044     -0.00000
      8       7.1621     -0.00000
      9       8.7928      0.00000
     10      10.0453      0.00000
     11      10.8956      0.00000
     12      11.2966      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1863      1.00000
      2      -7.0912      1.00000
      3      -3.7763      1.00000
      4       0.2514      1.00000
      5       2.8257     -0.00000
      6       4.6016     -0.00000
      7       5.1172     -0.00000
      8       7.1239     -0.00000
      9       7.4960      0.00000
     10       7.8570      0.00000
     11      10.1263      0.00000
     12      10.9616      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1863      1.00000
      2      -7.0912      1.00000
      3      -3.7763      1.00000
      4       0.2513      1.00000
      5       2.8257     -0.00000
      6       4.6016     -0.00000
      7       5.1172     -0.00000
      8       7.1239     -0.00000
      9       7.4960      0.00000
     10       7.8569      0.00000
     11      10.1263      0.00000
     12      10.9616      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1863      1.00000
      2      -7.0912      1.00000
      3      -3.7763      1.00000
      4       0.2514      1.00000
      5       2.8257     -0.00000
      6       4.6016     -0.00000
      7       5.1172     -0.00000
      8       7.1239     -0.00000
      9       7.4960      0.00000
     10       7.8569      0.00000
     11      10.1263      0.00000
     12      10.9616      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0714      1.00000
      2      -4.9647      1.00000
      3      -1.8035      1.00000
      4      -0.8710      1.00000
      5       1.1973      1.00005
      6       2.4736     -0.00002
      7       4.3838     -0.00000
      8       6.4877     -0.00000
      9       7.9701      0.00000
     10       8.8719      0.00000
     11       9.4189      0.00000
     12      10.1903      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0714      1.00000
      2      -4.9647      1.00000
      3      -1.8035      1.00000
      4      -0.8710      1.00000
      5       1.1973      1.00005
      6       2.4736     -0.00002
      7       4.3838     -0.00000
      8       6.4877     -0.00000
      9       7.9701      0.00000
     10       8.8719      0.00000
     11       9.4189      0.00000
     12      10.6908      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0714      1.00000
      2      -4.9647      1.00000
      3      -1.8035      1.00000
      4      -0.8710      1.00000
      5       1.1973      1.00005
      6       2.4736     -0.00002
      7       4.3838     -0.00000
      8       6.4877     -0.00000
      9       7.9701      0.00000
     10       8.8719      0.00000
     11       9.4189      0.00000
     12      10.2469      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3601      1.00000
      2      -4.3457      1.00000
      3      -2.5663      1.00000
      4      -1.8764      1.00000
      5       1.0323      1.00000
      6       1.4461      1.01212
      7       4.9614     -0.00000
      8       4.9942     -0.00000
      9       8.7046      0.00000
     10       8.7876      0.00000
     11       9.1822      0.00000
     12      10.8574      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3601      1.00000
      2      -4.3457      1.00000
      3      -2.5663      1.00000
      4      -1.8764      1.00000
      5       1.0323      1.00000
      6       1.4461      1.01212
      7       4.9614     -0.00000
      8       4.9942     -0.00000
      9       8.7046      0.00000
     10       8.7876      0.00000
     11       9.1822      0.00000
     12      10.8574      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3601      1.00000
      2      -4.3457      1.00000
      3      -2.5663      1.00000
      4      -1.8764      1.00000
      5       1.0323      1.00000
      6       1.4461      1.01212
      7       4.9614     -0.00000
      8       4.9942     -0.00000
      9       8.7046      0.00000
     10       8.7876      0.00000
     11       9.1822      0.00000
     12      10.8574      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9935      1.00000
      2      -8.9118      1.00000
      3      -5.6150      1.00000
      4      -1.5117      1.00000
      5       3.1538     -0.00000
      6       5.6266     -0.00000
      7       5.9881     -0.00000
      8       9.0616      0.00000
      9       9.3327      0.00000
     10      10.0702      0.00000
     11      10.2066      0.00000
     12      10.7980      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9935      1.00000
      2      -8.9118      1.00000
      3      -5.6150      1.00000
      4      -1.5117      1.00000
      5       3.1538     -0.00000
      6       5.6266     -0.00000
      7       5.9881     -0.00000
      8       9.0616      0.00000
      9       9.3327      0.00000
     10      10.0702      0.00000
     11      10.2066      0.00000
     12      10.7980      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9935      1.00000
      2      -8.9118      1.00000
      3      -5.6150      1.00000
      4      -1.5117      1.00000
      5       3.1538     -0.00000
      6       5.6266     -0.00000
      7       5.9881     -0.00000
      8       9.0616      0.00000
      9       9.3327      0.00000
     10      10.0702      0.00000
     11      10.2066      0.00000
     12      10.7980      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7890      1.00000
      2      -7.6987      1.00000
      3      -4.3873      1.00000
      4      -0.3193      1.00000
      5       4.0310     -0.00000
      6       5.1905     -0.00000
      7       6.6396     -0.00000
      8       7.0032     -0.00000
      9       7.0237     -0.00000
     10       7.8624      0.00000
     11       9.4655      0.00000
     12       9.8851      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7890      1.00000
      2      -7.6987      1.00000
      3      -4.3873      1.00000
      4      -0.3193      1.00000
      5       4.0310     -0.00000
      6       5.1905     -0.00000
      7       6.6396     -0.00000
      8       7.0032     -0.00000
      9       7.0237     -0.00000
     10       7.8624      0.00000
     11       9.4655      0.00000
     12       9.8851      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7890      1.00000
      2      -7.6987      1.00000
      3      -4.3873      1.00000
      4      -0.3192      1.00000
      5       4.0310     -0.00000
      6       5.1905     -0.00000
      7       6.6396     -0.00000
      8       7.0032     -0.00000
      9       7.0237     -0.00000
     10       7.8624      0.00000
     11       9.4655      0.00000
     12       9.8851      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7890      1.00000
      2      -7.6987      1.00000
      3      -4.3873      1.00000
      4      -0.3192      1.00000
      5       4.0310     -0.00000
      6       5.1905     -0.00000
      7       6.6396     -0.00000
      8       7.0032     -0.00000
      9       7.0237     -0.00000
     10       7.8624      0.00000
     11       9.4655      0.00000
     12       9.8851      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7890      1.00000
      2      -7.6987      1.00000
      3      -4.3873      1.00000
      4      -0.3193      1.00000
      5       4.0310     -0.00000
      6       5.1905     -0.00000
      7       6.6396     -0.00000
      8       7.0032     -0.00000
      9       7.0237     -0.00000
     10       7.8624      0.00000
     11       9.4655      0.00000
     12       9.8851      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7890      1.00000
      2      -7.6987      1.00000
      3      -4.3873      1.00000
      4      -0.3193      1.00000
      5       4.0310     -0.00000
      6       5.1905     -0.00000
      7       6.6396     -0.00000
      8       7.0032     -0.00000
      9       7.0237     -0.00000
     10       7.8624      0.00000
     11       9.4655      0.00000
     12       9.8851      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9776      1.00000
      2      -5.8741      1.00000
      3      -2.5679      1.00000
      4       0.8505      1.00000
      5       1.7505      0.76986
      6       3.2122     -0.00000
      7       5.6816     -0.00000
      8       6.1159     -0.00000
      9       6.9059     -0.00000
     10       8.2590      0.00000
     11       8.4713      0.00000
     12       8.7183      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9776      1.00000
      2      -5.8741      1.00000
      3      -2.5679      1.00000
      4       0.8505      1.00000
      5       1.7505      0.76990
      6       3.2122     -0.00000
      7       5.6816     -0.00000
      8       6.1159     -0.00000
      9       6.9059     -0.00000
     10       8.2590      0.00000
     11       8.4713      0.00000
     12       8.7183      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9776      1.00000
      2      -5.8741      1.00000
      3      -2.5679      1.00000
      4       0.8505      1.00000
      5       1.7505      0.76986
      6       3.2122     -0.00000
      7       5.6816     -0.00000
      8       6.1159     -0.00000
      9       6.9059     -0.00000
     10       8.2590      0.00000
     11       8.4713      0.00000
     12       8.7183      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9776      1.00000
      2      -5.8741      1.00000
      3      -2.5679      1.00000
      4       0.8505      1.00000
      5       1.7505      0.76985
      6       3.2122     -0.00000
      7       5.6816     -0.00000
      8       6.1159     -0.00000
      9       6.9059     -0.00000
     10       8.2590      0.00000
     11       8.4713      0.00000
     12       8.7183      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9776      1.00000
      2      -5.8741      1.00000
      3      -2.5679      1.00000
      4       0.8505      1.00000
      5       1.7505      0.76987
      6       3.2122     -0.00000
      7       5.6816     -0.00000
      8       6.1159     -0.00000
      9       6.9059     -0.00000
     10       8.2590      0.00000
     11       8.4713      0.00000
     12       8.7183      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9776      1.00000
      2      -5.8741      1.00000
      3      -2.5679      1.00000
      4       0.8505      1.00000
      5       1.7505      0.76990
      6       3.2122     -0.00000
      7       5.6816     -0.00000
      8       6.1159     -0.00000
      9       6.9059     -0.00000
     10       8.2590      0.00000
     11       8.4713      0.00000
     12       8.7183      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5557      1.00000
      2      -3.4644      1.00000
      3      -2.5630      1.00000
      4      -0.6162      1.00000
      5       0.2965      1.00000
      6       2.9026     -0.00000
      7       3.9062     -0.00000
      8       6.0875     -0.00000
      9       6.5585     -0.00000
     10       7.9005      0.00000
     11       8.3524      0.00000
     12      10.2196      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5557      1.00000
      2      -3.4644      1.00000
      3      -2.5630      1.00000
      4      -0.6162      1.00000
      5       0.2965      1.00000
      6       2.9026     -0.00000
      7       3.9062     -0.00000
      8       6.0875     -0.00000
      9       6.5585     -0.00000
     10       7.9005      0.00000
     11       8.3524      0.00000
     12      10.2196      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5557      1.00000
      2      -3.4644      1.00000
      3      -2.5630      1.00000
      4      -0.6162      1.00000
      5       0.2965      1.00000
      6       2.9026     -0.00000
      7       3.9062     -0.00000
      8       6.0875     -0.00000
      9       6.5585     -0.00000
     10       7.9005      0.00000
     11       8.3524      0.00000
     12      10.2196      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5557      1.00000
      2      -3.4644      1.00000
      3      -2.5630      1.00000
      4      -0.6162      1.00000
      5       0.2965      1.00000
      6       2.9026     -0.00000
      7       3.9062     -0.00000
      8       6.0875     -0.00000
      9       6.5585     -0.00000
     10       7.9005      0.00000
     11       8.3524      0.00000
     12      10.2196      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5557      1.00000
      2      -3.4644      1.00000
      3      -2.5630      1.00000
      4      -0.6162      1.00000
      5       0.2965      1.00000
      6       2.9026     -0.00000
      7       3.9062     -0.00000
      8       6.0875     -0.00000
      9       6.5585     -0.00000
     10       7.9005      0.00000
     11       8.3524      0.00000
     12      10.2196      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5557      1.00000
      2      -3.4644      1.00000
      3      -2.5630      1.00000
      4      -0.6162      1.00000
      5       0.2965      1.00000
      6       2.9026     -0.00000
      7       3.9062     -0.00000
      8       6.0875     -0.00000
      9       6.5585     -0.00000
     10       7.9005      0.00000
     11       8.3524      0.00000
     12      10.2196      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2789      1.00000
      2      -6.1775      1.00000
      3      -2.8609      1.00000
      4       1.1066      1.00000
      5       3.6238     -0.00000
      6       3.7087     -0.00000
      7       5.3264     -0.00000
      8       5.4789     -0.00000
      9       6.3360     -0.00000
     10       7.7951      0.00000
     11       8.2519      0.00000
     12       8.8504      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.2789      1.00000
      2      -6.1775      1.00000
      3      -2.8609      1.00000
      4       1.1066      1.00000
      5       3.6238     -0.00000
      6       3.7087     -0.00000
      7       5.3264     -0.00000
      8       5.4789     -0.00000
      9       6.3360     -0.00000
     10       7.7951      0.00000
     11       8.2756      0.00000
     12       8.8443      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2789      1.00000
      2      -6.1775      1.00000
      3      -2.8609      1.00000
      4       1.1066      1.00000
      5       3.6238     -0.00000
      6       3.7088     -0.00000
      7       5.3264     -0.00000
      8       5.4789     -0.00000
      9       6.3360     -0.00000
     10       7.7951      0.00000
     11       8.2442      0.00000
     12       8.8684      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1570      1.00000
      2      -4.0516      1.00000
      3      -0.9270      1.00000
      4       0.0301      1.00000
      5       2.0203     -0.02644
      6       2.6407     -0.00000
      7       3.5340     -0.00000
      8       4.7195     -0.00000
      9       5.5796     -0.00000
     10       7.3578      0.00000
     11       7.9082      0.00000
     12       8.8521      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1570      1.00000
      2      -4.0516      1.00000
      3      -0.9270      1.00000
      4       0.0301      1.00000
      5       2.0203     -0.02644
      6       2.6407     -0.00000
      7       3.5340     -0.00000
      8       4.7195     -0.00000
      9       5.5796     -0.00000
     10       7.3578      0.00000
     11       7.9082      0.00000
     12       8.8521      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1570      1.00000
      2      -4.0516      1.00000
      3      -0.9270      1.00000
      4       0.0301      1.00000
      5       2.0203     -0.02644
      6       2.6407     -0.00000
      7       3.5340     -0.00000
      8       4.7195     -0.00000
      9       5.5796     -0.00000
     10       7.3578      0.00000
     11       7.9082      0.00000
     12       8.8521      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1570      1.00000
      2      -4.0516      1.00000
      3      -0.9270      1.00000
      4       0.0301      1.00000
      5       2.0203     -0.02644
      6       2.6407     -0.00000
      7       3.5340     -0.00000
      8       4.7195     -0.00000
      9       5.5796     -0.00000
     10       7.3578      0.00000
     11       7.9082      0.00000
     12       8.8521      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1570      1.00000
      2      -4.0516      1.00000
      3      -0.9270      1.00000
      4       0.0301      1.00000
      5       2.0203     -0.02644
      6       2.6407     -0.00000
      7       3.5340     -0.00000
      8       4.7195     -0.00000
      9       5.5796     -0.00000
     10       7.3578      0.00000
     11       7.9082      0.00000
     12       8.8521      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1570      1.00000
      2      -4.0516      1.00000
      3      -0.9270      1.00000
      4       0.0301      1.00000
      5       2.0203     -0.02644
      6       2.6407     -0.00000
      7       3.5340     -0.00000
      8       4.7195     -0.00000
      9       5.5796     -0.00000
     10       7.3578      0.00000
     11       7.9082      0.00000
     12       8.8521      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.4516      1.00000
      2      -3.4178      1.00000
      3      -1.6851      1.00000
      4      -0.9648      1.00000
      5       1.8234      0.46961
      6       1.8505      0.36923
      7       3.0690     -0.00000
      8       4.7448     -0.00000
      9       5.8363     -0.00000
     10       5.8771     -0.00000
     11       7.7154      0.00000
     12       9.3609      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4516      1.00000
      2      -3.4178      1.00000
      3      -1.6851      1.00000
      4      -0.9648      1.00000
      5       1.8234      0.46967
      6       1.8505      0.36926
      7       3.0690     -0.00000
      8       4.7448     -0.00000
      9       5.8363     -0.00000
     10       5.8771     -0.00000
     11       7.7154      0.00000
     12       9.3609      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4516      1.00000
      2      -3.4178      1.00000
      3      -1.6851      1.00000
      4      -0.9648      1.00000
      5       1.8234      0.46958
      6       1.8505      0.36928
      7       3.0690     -0.00000
      8       4.7448     -0.00000
      9       5.8363     -0.00000
     10       5.8771     -0.00000
     11       7.7154      0.00000
     12       9.3609      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.7282      1.00000
      2      -1.6847      1.00000
      3      -0.7705      1.00000
      4      -0.7644      1.00000
      5       1.0933      1.00000
      6       1.1746      1.00003
      7       2.5561     -0.00000
      8       4.6109     -0.00000
      9       5.0185     -0.00000
     10       5.6335     -0.00000
     11       7.9881      0.00000
     12       8.1896      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.7282      1.00000
      2      -1.6847      1.00000
      3      -0.7705      1.00000
      4      -0.7644      1.00000
      5       1.0933      1.00000
      6       1.1746      1.00003
      7       2.5561     -0.00000
      8       4.6109     -0.00000
      9       5.0185     -0.00000
     10       5.6335     -0.00000
     11       7.9881      0.00000
     12       8.1896      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.7282      1.00000
      2      -1.6847      1.00000
      3      -0.7705      1.00000
      4      -0.7644      1.00000
      5       1.0933      1.00000
      6       1.1746      1.00003
      7       2.5561     -0.00000
      8       4.6109     -0.00000
      9       5.0185     -0.00000
     10       5.6335     -0.00000
     11       7.9881      0.00000
     12       8.1896      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
  8.115  13.854  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.854  23.648  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.470  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.473  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.470
 -0.000  -0.000   5.470  -0.000   0.000  15.795  -0.000   0.000
 -0.006  -0.010  -0.000   5.473  -0.000  -0.000  15.802  -0.000
 -0.000  -0.000   0.000  -0.000   5.470   0.000  -0.000  15.795
 pseudopotential strength for first ion, spin component:           2
  8.115  13.854   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.854  23.648   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.473   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.470
  0.000   0.000   5.470   0.000   0.000  15.795   0.000   0.000
 -0.006  -0.010   0.000   5.473   0.000   0.000  15.802   0.000
  0.000   0.000   0.000   0.000   5.470   0.000   0.000  15.795
 total augmentation occupancy for first ion, spin component:           1
114.819 -61.334   0.000  -0.223   0.000  -0.000  -0.002  -0.000
-61.334  32.764  -0.000   0.109  -0.000   0.000   0.003   0.000
  0.000  -0.000   2.091  -0.000   0.000  -0.324   0.000  -0.000
 -0.223   0.109  -0.000   1.773  -0.000   0.000  -0.272   0.000
  0.000  -0.000   0.000  -0.000   2.091  -0.000   0.000  -0.324
 -0.000   0.000  -0.324   0.000  -0.000   0.050  -0.000   0.000
 -0.002   0.003   0.000  -0.272   0.000  -0.000   0.042  -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
  0.006  -0.003  -0.000  -0.003  -0.000   0.000   0.000   0.000
 -0.003   0.002   0.000   0.002   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.003   0.002   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     71.2926: real time     71.7602
    FORNL :  cpu time      0.2688: real time      0.2720
    FORCOR:  cpu time      1.7629: real time      1.7722
    OFIELD:  cpu time      0.0004: real time      0.0003

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.631E-05 0.158E-04 0.120E+03   -.930E-13 -.532E-13 -.119E+03   -.784E-05 -.139E-04 -.106E+01
   0.119E-05 0.699E-06 -.701E-01   0.136E-12 0.810E-13 0.638E-01   0.604E-07 -.449E-06 0.230E-01
   0.166E-04 -.419E-04 -.120E+03   -.480E-13 -.283E-13 0.119E+03   -.179E-04 0.441E-04 0.104E+01
 -----------------------------------------------------------------------------------------------
   0.245E-04 -.275E-04 0.248E-02   -.554E-14 -.486E-15 0.000E+00   -.256E-04 0.297E-04 0.134E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000002      0.000000     -0.096080
      2.85746      1.64976      2.33310         0.000002     -0.000001      0.015013
      0.00000      0.00000      4.67095        -0.000000      0.000000      0.081067
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000003      0.003511


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.05718091 eV

  energy  without entropy=       -8.04890637  energy(sigma->0) =       -8.05442273
 
 d Force = 0.4243452E-03[ 0.384E-03, 0.465E-03]  d Energy = 0.4604062E-03-0.361E-04
 d Force = 0.5655324E+00[ 0.565E+00, 0.566E+00]  d Ewald  = 0.5655325E+00-0.491E-07


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


    POTLOK:  cpu time      1.7670: real time      1.7763


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.328E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.2330
 eigenvalue spectrum of G is  3.2330


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


    WAVPRE:  cpu time      0.0046: real time      0.1267
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0361: real time      0.0363
    POTLOK:  cpu time      1.7706: real time      1.7801
    EDDIAG:  cpu time    109.7797: real time    110.5562
    CHARGE:  cpu time      0.1208: real time      0.1218
 writing wavefunctions
     LOOP+:  cpu time   1079.2415: real time   1087.7441


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


    POTLOK:  cpu time      0.5566: real time      0.5611
    SETDIJ:  cpu time      1.2292: real time      1.2343
    TRIAL :  cpu time    109.7176: real time    110.5253
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1213: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time    111.6311: real time    112.4502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2145609E-02  (-0.1875450E-02)
 number of electron       9.0000000 magnetization       0.0001975
 augmentation part       -0.0017192 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.99800214
  -Hartree energ DENC   =      -325.88219730
  -exchange      EXHF   =        19.65088054
  -V(xc)+E(xc)   XCENC  =       -50.24852762
  PAW double counting   =     60994.26127440   -60933.68266124
  entropy T*S    EENTRO =        -0.00825314
  eigenvalues    EBANDS =       -32.36941185
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05502606 eV

  energy without entropy =       -8.04677292  energy(sigma->0) =       -8.05227501
  exchange ACFDT corr.  =        -0.00868666  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5588
    SETDIJ:  cpu time      1.2128: real time      1.2177
    TRIAL :  cpu time    109.5825: real time    110.3817
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1207: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time    111.4729: real time    112.2827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1375398E-02  (-0.1148361E-02)
 number of electron       9.0000000 magnetization       0.0001972
 augmentation part       -0.0017224 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.99800214
  -Hartree energ DENC   =      -325.67138074
  -exchange      EXHF   =        19.64868205
  -V(xc)+E(xc)   XCENC  =       -50.24929696
  PAW double counting   =     60987.02780119   -60926.44917917
  entropy T*S    EENTRO =        -0.00821831
  eigenvalues    EBANDS =       -32.57867304
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05640146 eV

  energy without entropy =       -8.04818314  energy(sigma->0) =       -8.05366202
  exchange ACFDT corr.  =        -0.00865471  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5587
    SETDIJ:  cpu time      1.2272: real time      1.2326
    TRIAL :  cpu time    109.5950: real time    110.3951
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1214: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time    111.5010: real time    112.3120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7947137E-03  (-0.6597833E-03)
 number of electron       9.0000000 magnetization       0.0001982
 augmentation part       -0.0017262 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.99800214
  -Hartree energ DENC   =      -325.46306084
  -exchange      EXHF   =        19.64637732
  -V(xc)+E(xc)   XCENC  =       -50.25010653
  PAW double counting   =     60982.55240294   -60921.97376987
  entropy T*S    EENTRO =        -0.00819805
  eigenvalues    EBANDS =       -32.78471924
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05719617 eV

  energy without entropy =       -8.04899813  energy(sigma->0) =       -8.05446349
  exchange ACFDT corr.  =        -0.00861981  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5584
    SETDIJ:  cpu time      1.2311: real time      1.2360
    TRIAL :  cpu time    109.9112: real time    110.7114
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1201: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time    111.8191: real time    112.6296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4655926E-03  (-0.3297135E-03)
 number of electron       9.0000000 magnetization       0.0002003
 augmentation part       -0.0017300 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.99800214
  -Hartree energ DENC   =      -325.37244228
  -exchange      EXHF   =        19.64515078
  -V(xc)+E(xc)   XCENC  =       -50.25056742
  PAW double counting   =     60983.93109398   -60923.35249659
  entropy T*S    EENTRO =        -0.00819478
  eigenvalues    EBANDS =       -32.87410054
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05766176 eV

  energy without entropy =       -8.04946699  energy(sigma->0) =       -8.05493017
  exchange ACFDT corr.  =        -0.00860453  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5582
    SETDIJ:  cpu time      1.2171: real time      1.2220
    TRIAL :  cpu time    109.6267: real time    110.4241
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1206: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time    111.5214: real time    112.3291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2210394E-03  (-0.1745879E-03)
 number of electron       9.0000000 magnetization       0.0002033
 augmentation part       -0.0017328 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.99800214
  -Hartree energ DENC   =      -325.39121407
  -exchange      EXHF   =        19.64503909
  -V(xc)+E(xc)   XCENC  =       -50.25065373
  PAW double counting   =     60991.69896595   -60931.12050310
  entropy T*S    EENTRO =        -0.00820231
  eigenvalues    EBANDS =       -32.85522052
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05788280 eV

  energy without entropy =       -8.04968049  energy(sigma->0) =       -8.05514870
  exchange ACFDT corr.  =        -0.00860857  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5581
    SETDIJ:  cpu time      1.2290: real time      1.2339
    TRIAL :  cpu time    109.6808: real time    110.4802
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1202: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time    111.5864: real time    112.3961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1288092E-03  (-0.9896296E-04)
 number of electron       9.0000000 magnetization       0.0002066
 augmentation part       -0.0017336 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.99800214
  -Hartree energ DENC   =      -325.45217417
  -exchange      EXHF   =        19.64551012
  -V(xc)+E(xc)   XCENC  =       -50.25053505
  PAW double counting   =     61003.59457691   -60943.01619825
  entropy T*S    EENTRO =        -0.00821158
  eigenvalues    EBANDS =       -32.79488720
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05801161 eV

  energy without entropy =       -8.04980003  energy(sigma->0) =       -8.05527442
  exchange ACFDT corr.  =        -0.00862263  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5580
    SETDIJ:  cpu time      1.2328: real time      1.2378
    TRIAL :  cpu time    109.9529: real time    110.7513
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1208: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time    111.8630: real time    112.6717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6688778E-04  (-0.4146118E-04)
 number of electron       9.0000000 magnetization       0.0002099
 augmentation part       -0.0017321 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.99800214
  -Hartree energ DENC   =      -325.49972048
  -exchange      EXHF   =        19.64603531
  -V(xc)+E(xc)   XCENC  =       -50.25038095
  PAW double counting   =     61017.56530288   -60956.98694939
  entropy T*S    EENTRO =        -0.00821686
  eigenvalues    EBANDS =       -32.74805264
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05807850 eV

  energy without entropy =       -8.04986164  energy(sigma->0) =       -8.05533955
  exchange ACFDT corr.  =        -0.00863629  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5580
    SETDIJ:  cpu time      1.2318: real time      1.2368
    TRIAL :  cpu time    109.8386: real time    110.6387
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1208: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time    111.7475: real time    112.5580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3099215E-04  (-0.3044690E-04)
 number of electron       9.0000000 magnetization       0.0002133
 augmentation part       -0.0017292 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.99800214
  -Hartree energ DENC   =      -325.51614441
  -exchange      EXHF   =        19.64635720
  -V(xc)+E(xc)   XCENC  =       -50.25029048
  PAW double counting   =     61032.10202018   -60971.52368537
  entropy T*S    EENTRO =        -0.00821779
  eigenvalues    EBANDS =       -32.73204809
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05810949 eV

  energy without entropy =       -8.04989170  energy(sigma->0) =       -8.05537023
  exchange ACFDT corr.  =        -0.00864407  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5584
    SETDIJ:  cpu time      1.2330: real time      1.2379
    TRIAL :  cpu time    109.7643: real time    110.5563
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1206: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time    111.6750: real time    112.4773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2414182E-04  (-0.1748112E-04)
 number of electron       9.0000000 magnetization       0.0002166
 augmentation part       -0.0017256 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.99800214
  -Hartree energ DENC   =      -325.50983912
  -exchange      EXHF   =        19.64645640
  -V(xc)+E(xc)   XCENC  =       -50.25027639
  PAW double counting   =     61045.45515969   -60984.87682357
  entropy T*S    EENTRO =        -0.00821675
  eigenvalues    EBANDS =       -32.73849120
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05813363 eV

  energy without entropy =       -8.04991689  energy(sigma->0) =       -8.05539472
  exchange ACFDT corr.  =        -0.00864647  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5579
    SETDIJ:  cpu time      1.2341: real time      1.2390
    TRIAL :  cpu time    109.8050: real time    110.6004
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1207: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time    111.7163: real time    112.5217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307642E-04  (-0.9259989E-05)
 number of electron       9.0000000 magnetization       0.0002201
 augmentation part       -0.0017216 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.99800214
  -Hartree energ DENC   =      -325.49680849
  -exchange      EXHF   =        19.64643530
  -V(xc)+E(xc)   XCENC  =       -50.25030347
  PAW double counting   =     61057.29615024   -60996.71780998
  entropy T*S    EENTRO =        -0.00821586
  eigenvalues    EBANDS =       -32.75149193
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05814671 eV

  energy without entropy =       -8.04993085  energy(sigma->0) =       -8.05540809
  exchange ACFDT corr.  =        -0.00864659  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5583
    SETDIJ:  cpu time      1.2353: real time      1.2402
    TRIAL :  cpu time    109.7598: real time    110.5570
    CORREC:  cpu time      0.0024: real time      0.0024
    EDDIAG:  cpu time    109.4715: real time    110.2426
    CHARGE:  cpu time      0.1203: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time    221.1440: real time    222.7225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7346905E-05  (-0.5450539E-05)
 number of electron       9.0000000 magnetization       0.0002237
 augmentation part       -0.0017176 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.99800214
  -Hartree energ DENC   =      -325.48805539
  -exchange      EXHF   =        19.64638897
  -V(xc)+E(xc)   XCENC  =       -50.25033609
  PAW double counting   =     61067.84593076   -61007.26757134
  entropy T*S    EENTRO =        -0.00821566
  eigenvalues    EBANDS =       -32.76020129
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05815406 eV

  energy without entropy =       -8.04993840  energy(sigma->0) =       -8.05541550
  exchange ACFDT corr.  =        -0.00864692  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0487


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.3087       2 -71.1981       3 -71.3228
 
 
 
 E-fermi :   1.8232     XC(G=0):  -4.3971     alpha+bet : -7.1006

 Fermi energy:         1.8231821303

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8716      1.00000
      2      -9.8046      1.00000
      3      -6.5407      1.00000
      4      -2.4045      1.00000
      5       2.3806     -0.00029
      6       4.8953     -0.00000
      7       5.2550     -0.00000
      8       9.1236      0.00000
      9       9.4359      0.00000
     10      14.9135      0.00000
     11      14.9139      0.00000
     12      15.0358      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5710      1.00000
      2      -9.5025      1.00000
      3      -6.2351      1.00000
      4      -2.1074      1.00000
      5       2.6357     -0.00000
      6       5.1409     -0.00000
      7       5.4991     -0.00000
      8       9.3187      0.00000
      9       9.6579      0.00000
     10      11.3713      0.00000
     11      12.8757      0.00000
     12      12.9386      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5710      1.00000
      2      -9.5025      1.00000
      3      -6.2351      1.00000
      4      -2.1074      1.00000
      5       2.6357     -0.00000
      6       5.1409     -0.00000
      7       5.4991     -0.00000
      8       9.3187      0.00000
      9       9.6579      0.00000
     10      11.3713      0.00000
     11      12.8757      0.00000
     12      12.9386      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5710      1.00000
      2      -9.5025      1.00000
      3      -6.2351      1.00000
      4      -2.1074      1.00000
      5       2.6357     -0.00000
      6       5.1409     -0.00000
      7       5.4991     -0.00000
      8       9.3187      0.00000
      9       9.6579      0.00000
     10      11.3713      0.00000
     11      12.8757      0.00000
     12      12.9386      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6687      1.00000
      2      -8.5946      1.00000
      3      -5.3160      1.00000
      4      -1.2112      1.00000
      5       3.3823     -0.00000
      6       5.8165     -0.00000
      7       6.1987     -0.00000
      8       7.1807     -0.00000
      9       8.8054      0.00000
     10      10.0366      0.00000
     11      10.6054      0.00000
     12      11.3199      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6687      1.00000
      2      -8.5946      1.00000
      3      -5.3160      1.00000
      4      -1.2112      1.00000
      5       3.3823     -0.00000
      6       5.8165     -0.00000
      7       6.1987     -0.00000
      8       7.1807     -0.00000
      9       8.8054      0.00000
     10      10.0366      0.00000
     11      10.6052      0.00000
     12      11.3199      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6687      1.00000
      2      -8.5946      1.00000
      3      -5.3160      1.00000
      4      -1.2112      1.00000
      5       3.3823     -0.00000
      6       5.8165     -0.00000
      7       6.1987     -0.00000
      8       7.1807     -0.00000
      9       8.8054      0.00000
     10      10.0366      0.00000
     11      10.6053      0.00000
     12      11.3199      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1622      1.00000
      2      -7.0769      1.00000
      3      -3.7844      1.00000
      4       0.2530      1.00000
      5       2.8482     -0.00000
      6       4.6031     -0.00000
      7       5.1166     -0.00000
      8       7.1169     -0.00000
      9       7.4884      0.00000
     10       7.8521      0.00000
     11      10.1499      0.00000
     12      10.9668      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1622      1.00000
      2      -7.0769      1.00000
      3      -3.7844      1.00000
      4       0.2530      1.00000
      5       2.8482     -0.00000
      6       4.6031     -0.00000
      7       5.1166     -0.00000
      8       7.1169     -0.00000
      9       7.4884      0.00000
     10       7.8521      0.00000
     11      10.1499      0.00000
     12      10.9668      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1622      1.00000
      2      -7.0769      1.00000
      3      -3.7844      1.00000
      4       0.2530      1.00000
      5       2.8482     -0.00000
      6       4.6031     -0.00000
      7       5.1166     -0.00000
      8       7.1169     -0.00000
      9       7.4884      0.00000
     10       7.8521      0.00000
     11      10.1499      0.00000
     12      10.9668      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0469      1.00000
      2      -4.9501      1.00000
      3      -1.8048      1.00000
      4      -0.8536      1.00000
      5       1.2102      1.00007
      6       2.4757     -0.00002
      7       4.3753     -0.00000
      8       6.4739     -0.00000
      9       7.9704      0.00000
     10       8.8687      0.00000
     11       9.4428      0.00000
     12      11.1015      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0469      1.00000
      2      -4.9501      1.00000
      3      -1.8048      1.00000
      4      -0.8536      1.00000
      5       1.2102      1.00007
      6       2.4757     -0.00002
      7       4.3753     -0.00000
      8       6.4739     -0.00000
      9       7.9704      0.00000
     10       8.8687      0.00000
     11       9.4428      0.00000
     12      11.0908      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0469      1.00000
      2      -4.9501      1.00000
      3      -1.8048      1.00000
      4      -0.8536      1.00000
      5       1.2102      1.00007
      6       2.4757     -0.00002
      7       4.3753     -0.00000
      8       6.4739     -0.00000
      9       7.9704      0.00000
     10       8.8687      0.00000
     11       9.4428      0.00000
     12      10.9635      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3362      1.00000
      2      -4.3198      1.00000
      3      -2.5485      1.00000
      4      -1.8660      1.00000
      5       1.0206      1.00000
      6       1.4405      1.01052
      7       4.9621     -0.00000
      8       4.9930     -0.00000
      9       8.6892      0.00000
     10       8.7849      0.00000
     11       9.2062      0.00000
     12      10.8726      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3362      1.00000
      2      -4.3198      1.00000
      3      -2.5485      1.00000
      4      -1.8660      1.00000
      5       1.0206      1.00000
      6       1.4405      1.01052
      7       4.9621     -0.00000
      8       4.9930     -0.00000
      9       8.6892      0.00000
     10       8.7849      0.00000
     11       9.2062      0.00000
     12      10.8726      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3362      1.00000
      2      -4.3198      1.00000
      3      -2.5485      1.00000
      4      -1.8660      1.00000
      5       1.0206      1.00000
      6       1.4405      1.01052
      7       4.9621     -0.00000
      8       4.9930     -0.00000
      9       8.6892      0.00000
     10       8.7849      0.00000
     11       9.2062      0.00000
     12      10.8726      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9695      1.00000
      2      -8.8975      1.00000
      3      -5.6227      1.00000
      4      -1.5103      1.00000
      5       3.1397     -0.00000
      6       5.6208     -0.00000
      7       5.9809     -0.00000
      8       9.0795      0.00000
      9       9.3526      0.00000
     10      10.0670      0.00000
     11      10.2033      0.00000
     12      10.8121      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9695      1.00000
      2      -8.8975      1.00000
      3      -5.6227      1.00000
      4      -1.5103      1.00000
      5       3.1397     -0.00000
      6       5.6208     -0.00000
      7       5.9809     -0.00000
      8       9.0795      0.00000
      9       9.3526      0.00000
     10      10.0670      0.00000
     11      10.2033      0.00000
     12      10.8121      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9695      1.00000
      2      -8.8975      1.00000
      3      -5.6227      1.00000
      4      -1.5103      1.00000
      5       3.1397     -0.00000
      6       5.6208     -0.00000
      7       5.9809     -0.00000
      8       9.0795      0.00000
      9       9.3526      0.00000
     10      10.0670      0.00000
     11      10.2033      0.00000
     12      10.8121      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7650      1.00000
      2      -7.6844      1.00000
      3      -4.3953      1.00000
      4      -0.3179      1.00000
      5       4.0233     -0.00000
      6       5.2075     -0.00000
      7       6.6371     -0.00000
      8       6.9989     -0.00000
      9       7.0352     -0.00000
     10       7.8807      0.00000
     11       9.4729      0.00000
     12       9.8818      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7650      1.00000
      2      -7.6844      1.00000
      3      -4.3953      1.00000
      4      -0.3179      1.00000
      5       4.0233     -0.00000
      6       5.2075     -0.00000
      7       6.6371     -0.00000
      8       6.9989     -0.00000
      9       7.0352     -0.00000
     10       7.8807      0.00000
     11       9.4729      0.00000
     12       9.8818      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7650      1.00000
      2      -7.6844      1.00000
      3      -4.3953      1.00000
      4      -0.3179      1.00000
      5       4.0233     -0.00000
      6       5.2075     -0.00000
      7       6.6371     -0.00000
      8       6.9989     -0.00000
      9       7.0352     -0.00000
     10       7.8807      0.00000
     11       9.4729      0.00000
     12       9.8818      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7650      1.00000
      2      -7.6844      1.00000
      3      -4.3953      1.00000
      4      -0.3179      1.00000
      5       4.0233     -0.00000
      6       5.2075     -0.00000
      7       6.6371     -0.00000
      8       6.9989     -0.00000
      9       7.0352     -0.00000
     10       7.8807      0.00000
     11       9.4729      0.00000
     12       9.8818      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7650      1.00000
      2      -7.6844      1.00000
      3      -4.3953      1.00000
      4      -0.3179      1.00000
      5       4.0233     -0.00000
      6       5.2075     -0.00000
      7       6.6371     -0.00000
      8       6.9989     -0.00000
      9       7.0352     -0.00000
     10       7.8807      0.00000
     11       9.4729      0.00000
     12       9.8818      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7650      1.00000
      2      -7.6844      1.00000
      3      -4.3953      1.00000
      4      -0.3179      1.00000
      5       4.0233     -0.00000
      6       5.2075     -0.00000
      7       6.6371     -0.00000
      8       6.9989     -0.00000
      9       7.0352     -0.00000
     10       7.8807      0.00000
     11       9.4729      0.00000
     12       9.8818      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9533      1.00000
      2      -5.8596      1.00000
      3      -2.5760      1.00000
      4       0.8676      1.00000
      5       1.7585      0.75671
      6       3.2266     -0.00000
      7       5.6747     -0.00000
      8       6.1112     -0.00000
      9       6.9172     -0.00000
     10       8.2561      0.00000
     11       8.4652      0.00000
     12       8.7266      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9533      1.00000
      2      -5.8596      1.00000
      3      -2.5760      1.00000
      4       0.8676      1.00000
      5       1.7585      0.75669
      6       3.2266     -0.00000
      7       5.6747     -0.00000
      8       6.1112     -0.00000
      9       6.9172     -0.00000
     10       8.2561      0.00000
     11       8.4652      0.00000
     12       8.7266      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9533      1.00000
      2      -5.8596      1.00000
      3      -2.5760      1.00000
      4       0.8676      1.00000
      5       1.7585      0.75671
      6       3.2266     -0.00000
      7       5.6747     -0.00000
      8       6.1112     -0.00000
      9       6.9172     -0.00000
     10       8.2561      0.00000
     11       8.4652      0.00000
     12       8.7266      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9533      1.00000
      2      -5.8596      1.00000
      3      -2.5760      1.00000
      4       0.8676      1.00000
      5       1.7585      0.75671
      6       3.2266     -0.00000
      7       5.6747     -0.00000
      8       6.1112     -0.00000
      9       6.9172     -0.00000
     10       8.2561      0.00000
     11       8.4652      0.00000
     12       8.7266      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9533      1.00000
      2      -5.8596      1.00000
      3      -2.5760      1.00000
      4       0.8676      1.00000
      5       1.7585      0.75671
      6       3.2266     -0.00000
      7       5.6747     -0.00000
      8       6.1112     -0.00000
      9       6.9172     -0.00000
     10       8.2561      0.00000
     11       8.4652      0.00000
     12       8.7266      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9533      1.00000
      2      -5.8596      1.00000
      3      -2.5760      1.00000
      4       0.8676      1.00000
      5       1.7585      0.75669
      6       3.2266     -0.00000
      7       5.6747     -0.00000
      8       6.1112     -0.00000
      9       6.9172     -0.00000
     10       8.2561      0.00000
     11       8.4652      0.00000
     12       8.7266      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5309      1.00000
      2      -3.4492      1.00000
      3      -2.5384      1.00000
      4      -0.6098      1.00000
      5       0.2943      1.00000
      6       2.8965     -0.00000
      7       3.9051     -0.00000
      8       6.1064     -0.00000
      9       6.5587     -0.00000
     10       7.9027      0.00000
     11       8.3510      0.00000
     12      10.1837      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5309      1.00000
      2      -3.4492      1.00000
      3      -2.5384      1.00000
      4      -0.6098      1.00000
      5       0.2943      1.00000
      6       2.8965     -0.00000
      7       3.9051     -0.00000
      8       6.1064     -0.00000
      9       6.5587     -0.00000
     10       7.9027      0.00000
     11       8.3510      0.00000
     12      10.1837      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5309      1.00000
      2      -3.4492      1.00000
      3      -2.5384      1.00000
      4      -0.6098      1.00000
      5       0.2943      1.00000
      6       2.8965     -0.00000
      7       3.9051     -0.00000
      8       6.1064     -0.00000
      9       6.5587     -0.00000
     10       7.9027      0.00000
     11       8.3510      0.00000
     12      10.1837      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5309      1.00000
      2      -3.4492      1.00000
      3      -2.5384      1.00000
      4      -0.6098      1.00000
      5       0.2943      1.00000
      6       2.8965     -0.00000
      7       3.9051     -0.00000
      8       6.1064     -0.00000
      9       6.5587     -0.00000
     10       7.9027      0.00000
     11       8.3510      0.00000
     12      10.1837      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5309      1.00000
      2      -3.4492      1.00000
      3      -2.5384      1.00000
      4      -0.6098      1.00000
      5       0.2943      1.00000
      6       2.8965     -0.00000
      7       3.9051     -0.00000
      8       6.1064     -0.00000
      9       6.5587     -0.00000
     10       7.9027      0.00000
     11       8.3510      0.00000
     12      10.1837      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5309      1.00000
      2      -3.4492      1.00000
      3      -2.5384      1.00000
      4      -0.6098      1.00000
      5       0.2943      1.00000
      6       2.8965     -0.00000
      7       3.9051     -0.00000
      8       6.1064     -0.00000
      9       6.5587     -0.00000
     10       7.9027      0.00000
     11       8.3510      0.00000
     12      10.1837      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2546      1.00000
      2      -6.1631      1.00000
      3      -2.8693      1.00000
      4       1.1086      1.00000
      5       3.6455     -0.00000
      6       3.7323     -0.00000
      7       5.3427     -0.00000
      8       5.4761     -0.00000
      9       6.3363     -0.00000
     10       7.7869      0.00000
     11       8.4469      0.00000
     12       8.7558      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.2546      1.00000
      2      -6.1631      1.00000
      3      -2.8693      1.00000
      4       1.1086      1.00000
      5       3.6455     -0.00000
      6       3.7323     -0.00000
      7       5.3427     -0.00000
      8       5.4761     -0.00000
      9       6.3363     -0.00000
     10       7.7869      0.00000
     11       8.4469      0.00000
     12       8.7558      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2546      1.00000
      2      -6.1631      1.00000
      3      -2.8693      1.00000
      4       1.1086      1.00000
      5       3.6455     -0.00000
      6       3.7323     -0.00000
      7       5.3427     -0.00000
      8       5.4761     -0.00000
      9       6.3363     -0.00000
     10       7.7869      0.00000
     11       8.4469      0.00000
     12       8.7558      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1323      1.00000
      2      -4.0368      1.00000
      3      -0.9281      1.00000
      4       0.0477      1.00000
      5       2.0337     -0.02993
      6       2.6603     -0.00000
      7       3.5393     -0.00000
      8       4.7267     -0.00000
      9       5.5763     -0.00000
     10       7.3426      0.00000
     11       7.8994      0.00000
     12       8.8497      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1323      1.00000
      2      -4.0368      1.00000
      3      -0.9281      1.00000
      4       0.0477      1.00000
      5       2.0337     -0.02993
      6       2.6603     -0.00000
      7       3.5393     -0.00000
      8       4.7267     -0.00000
      9       5.5763     -0.00000
     10       7.3426      0.00000
     11       7.8994      0.00000
     12       8.8497      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1323      1.00000
      2      -4.0368      1.00000
      3      -0.9281      1.00000
      4       0.0477      1.00000
      5       2.0337     -0.02993
      6       2.6603     -0.00000
      7       3.5393     -0.00000
      8       4.7267     -0.00000
      9       5.5763     -0.00000
     10       7.3426      0.00000
     11       7.8994      0.00000
     12       8.8497      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1323      1.00000
      2      -4.0368      1.00000
      3      -0.9281      1.00000
      4       0.0477      1.00000
      5       2.0337     -0.02993
      6       2.6603     -0.00000
      7       3.5393     -0.00000
      8       4.7267     -0.00000
      9       5.5763     -0.00000
     10       7.3426      0.00000
     11       7.8994      0.00000
     12       8.8497      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1323      1.00000
      2      -4.0368      1.00000
      3      -0.9281      1.00000
      4       0.0477      1.00000
      5       2.0337     -0.02993
      6       2.6603     -0.00000
      7       3.5393     -0.00000
      8       4.7267     -0.00000
      9       5.5763     -0.00000
     10       7.3426      0.00000
     11       7.8994      0.00000
     12       8.8497      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1323      1.00000
      2      -4.0368      1.00000
      3      -0.9281      1.00000
      4       0.0477      1.00000
      5       2.0337     -0.02993
      6       2.6603     -0.00000
      7       3.5393     -0.00000
      8       4.7267     -0.00000
      9       5.5763     -0.00000
     10       7.3426      0.00000
     11       7.8994      0.00000
     12       8.8497      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.4271      1.00000
      2      -3.3921      1.00000
      3      -1.6671      1.00000
      4      -0.9545      1.00000
      5       1.8125      0.53755
      6       1.8615      0.33882
      7       3.0754     -0.00000
      8       4.7564     -0.00000
      9       5.8372     -0.00000
     10       5.8760     -0.00000
     11       7.7058      0.00000
     12       9.3441      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4271      1.00000
      2      -3.3921      1.00000
      3      -1.6671      1.00000
      4      -0.9545      1.00000
      5       1.8125      0.53752
      6       1.8615      0.33882
      7       3.0754     -0.00000
      8       4.7564     -0.00000
      9       5.8372     -0.00000
     10       5.8760     -0.00000
     11       7.7058      0.00000
     12       9.3441      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4271      1.00000
      2      -3.3921      1.00000
      3      -1.6671      1.00000
      4      -0.9545      1.00000
      5       1.8125      0.53756
      6       1.8615      0.33881
      7       3.0754     -0.00000
      8       4.7564     -0.00000
      9       5.8372     -0.00000
     10       5.8760     -0.00000
     11       7.7058      0.00000
     12       9.3441      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.7030      1.00000
      2      -1.6688      1.00000
      3      -0.7467      1.00000
      4      -0.7376      1.00000
      5       1.1083      1.00000
      6       1.1758      1.00002
      7       2.5555     -0.00000
      8       4.6028     -0.00000
      9       5.0097     -0.00000
     10       5.6313     -0.00000
     11       7.9841      0.00000
     12       8.1869      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.7030      1.00000
      2      -1.6688      1.00000
      3      -0.7467      1.00000
      4      -0.7376      1.00000
      5       1.1083      1.00000
      6       1.1758      1.00002
      7       2.5555     -0.00000
      8       4.6028     -0.00000
      9       5.0097     -0.00000
     10       5.6313     -0.00000
     11       7.9841      0.00000
     12       8.1869      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.7030      1.00000
      2      -1.6688      1.00000
      3      -0.7467      1.00000
      4      -0.7376      1.00000
      5       1.1083      1.00000
      6       1.1758      1.00002
      7       2.5555     -0.00000
      8       4.6028     -0.00000
      9       5.0097     -0.00000
     10       5.6313     -0.00000
     11       7.9841      0.00000
     12       8.1869      0.00000
 Fermi energy:         1.8231821303

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8715      1.00000
      2      -9.8045      1.00000
      3      -6.5405      1.00000
      4      -2.4043      1.00000
      5       2.3806     -0.00029
      6       4.8953     -0.00000
      7       5.2551     -0.00000
      8       9.1237      0.00000
      9       9.4359      0.00000
     10      14.9135      0.00000
     11      14.9146      0.00000
     12      15.0359      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5709      1.00000
      2      -9.5024      1.00000
      3      -6.2349      1.00000
      4      -2.1071      1.00000
      5       2.6358     -0.00000
      6       5.1410     -0.00000
      7       5.4991     -0.00000
      8       9.3188      0.00000
      9       9.6579      0.00000
     10      11.3714      0.00000
     11      12.8758      0.00000
     12      12.9387      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5709      1.00000
      2      -9.5024      1.00000
      3      -6.2349      1.00000
      4      -2.1071      1.00000
      5       2.6358     -0.00000
      6       5.1410     -0.00000
      7       5.4991     -0.00000
      8       9.3188      0.00000
      9       9.6579      0.00000
     10      11.3714      0.00000
     11      12.8758      0.00000
     12      12.9387      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5709      1.00000
      2      -9.5024      1.00000
      3      -6.2349      1.00000
      4      -2.1071      1.00000
      5       2.6358     -0.00000
      6       5.1410     -0.00000
      7       5.4991     -0.00000
      8       9.3188      0.00000
      9       9.6579      0.00000
     10      11.3714      0.00000
     11      12.8758      0.00000
     12      12.9387      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6685      1.00000
      2      -8.5945      1.00000
      3      -5.3158      1.00000
      4      -1.2110      1.00000
      5       3.3824     -0.00000
      6       5.8165     -0.00000
      7       6.1987     -0.00000
      8       7.1809     -0.00000
      9       8.8055      0.00000
     10      10.0367      0.00000
     11      10.5994      0.00000
     12      11.3200      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6685      1.00000
      2      -8.5945      1.00000
      3      -5.3158      1.00000
      4      -1.2110      1.00000
      5       3.3824     -0.00000
      6       5.8165     -0.00000
      7       6.1987     -0.00000
      8       7.1809     -0.00000
      9       8.8055      0.00000
     10      10.0367      0.00000
     11      10.7775      0.00000
     12      11.3200      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6685      1.00000
      2      -8.5945      1.00000
      3      -5.3158      1.00000
      4      -1.2110      1.00000
      5       3.3824     -0.00000
      6       5.8165     -0.00000
      7       6.1987     -0.00000
      8       7.1809     -0.00000
      9       8.8055      0.00000
     10      10.0367      0.00000
     11      10.6105      0.00000
     12      11.3200      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1621      1.00000
      2      -7.0767      1.00000
      3      -3.7841      1.00000
      4       0.2532      1.00000
      5       2.8484     -0.00000
      6       4.6032     -0.00000
      7       5.1167     -0.00000
      8       7.1169     -0.00000
      9       7.4884      0.00000
     10       7.8522      0.00000
     11      10.1500      0.00000
     12      10.9669      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1621      1.00000
      2      -7.0767      1.00000
      3      -3.7841      1.00000
      4       0.2532      1.00000
      5       2.8484     -0.00000
      6       4.6032     -0.00000
      7       5.1167     -0.00000
      8       7.1169     -0.00000
      9       7.4884      0.00000
     10       7.8522      0.00000
     11      10.1500      0.00000
     12      10.9669      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1621      1.00000
      2      -7.0767      1.00000
      3      -3.7841      1.00000
      4       0.2532      1.00000
      5       2.8484     -0.00000
      6       4.6032     -0.00000
      7       5.1167     -0.00000
      8       7.1169     -0.00000
      9       7.4884      0.00000
     10       7.8522      0.00000
     11      10.1500      0.00000
     12      10.9669      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0468      1.00000
      2      -4.9500      1.00000
      3      -1.8045      1.00000
      4      -0.8534      1.00000
      5       1.2104      1.00007
      6       2.4759     -0.00002
      7       4.3755     -0.00000
      8       6.4740     -0.00000
      9       7.9705      0.00000
     10       8.8687      0.00000
     11       9.4429      0.00000
     12       9.5102      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0468      1.00000
      2      -4.9500      1.00000
      3      -1.8045      1.00000
      4      -0.8535      1.00000
      5       1.2104      1.00007
      6       2.4759     -0.00002
      7       4.3755     -0.00000
      8       6.4740     -0.00000
      9       7.9705      0.00000
     10       8.8687      0.00000
     11       9.4429      0.00000
     12      10.2045      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0468      1.00000
      2      -4.9500      1.00000
      3      -1.8045      1.00000
      4      -0.8534      1.00000
      5       1.2104      1.00007
      6       2.4759     -0.00002
      7       4.3755     -0.00000
      8       6.4740     -0.00000
      9       7.9705      0.00000
     10       8.8687      0.00000
     11       9.4429      0.00000
     12       9.6031      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3360      1.00000
      2      -4.3196      1.00000
      3      -2.5483      1.00000
      4      -1.8659      1.00000
      5       1.0209      1.00000
      6       1.4407      1.01055
      7       4.9623     -0.00000
      8       4.9932     -0.00000
      9       8.6893      0.00000
     10       8.7850      0.00000
     11       9.2064      0.00000
     12      10.8727      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3360      1.00000
      2      -4.3196      1.00000
      3      -2.5483      1.00000
      4      -1.8659      1.00000
      5       1.0209      1.00000
      6       1.4407      1.01055
      7       4.9623     -0.00000
      8       4.9932     -0.00000
      9       8.6893      0.00000
     10       8.7850      0.00000
     11       9.2064      0.00000
     12      10.8727      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3360      1.00000
      2      -4.3196      1.00000
      3      -2.5483      1.00000
      4      -1.8659      1.00000
      5       1.0209      1.00000
      6       1.4407      1.01054
      7       4.9623     -0.00000
      8       4.9932     -0.00000
      9       8.6893      0.00000
     10       8.7850      0.00000
     11       9.2064      0.00000
     12      10.8727      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9694      1.00000
      2      -8.8974      1.00000
      3      -5.6225      1.00000
      4      -1.5101      1.00000
      5       3.1398     -0.00000
      6       5.6208     -0.00000
      7       5.9810     -0.00000
      8       9.0796      0.00000
      9       9.3527      0.00000
     10      10.0671      0.00000
     11      10.2033      0.00000
     12      10.8122      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9694      1.00000
      2      -8.8974      1.00000
      3      -5.6225      1.00000
      4      -1.5101      1.00000
      5       3.1398     -0.00000
      6       5.6208     -0.00000
      7       5.9810     -0.00000
      8       9.0796      0.00000
      9       9.3528      0.00000
     10      10.0671      0.00000
     11      10.2033      0.00000
     12      10.8122      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9694      1.00000
      2      -8.8974      1.00000
      3      -5.6225      1.00000
      4      -1.5101      1.00000
      5       3.1398     -0.00000
      6       5.6208     -0.00000
      7       5.9810     -0.00000
      8       9.0796      0.00000
      9       9.3528      0.00000
     10      10.0671      0.00000
     11      10.2033      0.00000
     12      10.8122      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7648      1.00000
      2      -7.6842      1.00000
      3      -4.3951      1.00000
      4      -0.3177      1.00000
      5       4.0234     -0.00000
      6       5.2076     -0.00000
      7       6.6372     -0.00000
      8       6.9989     -0.00000
      9       7.0352     -0.00000
     10       7.8808      0.00000
     11       9.4730      0.00000
     12       9.8819      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7648      1.00000
      2      -7.6842      1.00000
      3      -4.3951      1.00000
      4      -0.3177      1.00000
      5       4.0234     -0.00000
      6       5.2076     -0.00000
      7       6.6372     -0.00000
      8       6.9989     -0.00000
      9       7.0352     -0.00000
     10       7.8808      0.00000
     11       9.4730      0.00000
     12       9.8819      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7648      1.00000
      2      -7.6842      1.00000
      3      -4.3951      1.00000
      4      -0.3177      1.00000
      5       4.0234     -0.00000
      6       5.2076     -0.00000
      7       6.6372     -0.00000
      8       6.9989     -0.00000
      9       7.0352     -0.00000
     10       7.8808      0.00000
     11       9.4730      0.00000
     12       9.8819      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7648      1.00000
      2      -7.6842      1.00000
      3      -4.3951      1.00000
      4      -0.3177      1.00000
      5       4.0234     -0.00000
      6       5.2076     -0.00000
      7       6.6372     -0.00000
      8       6.9989     -0.00000
      9       7.0352     -0.00000
     10       7.8808      0.00000
     11       9.4730      0.00000
     12       9.8819      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7648      1.00000
      2      -7.6842      1.00000
      3      -4.3951      1.00000
      4      -0.3177      1.00000
      5       4.0234     -0.00000
      6       5.2076     -0.00000
      7       6.6372     -0.00000
      8       6.9989     -0.00000
      9       7.0352     -0.00000
     10       7.8808      0.00000
     11       9.4730      0.00000
     12       9.8819      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7648      1.00000
      2      -7.6842      1.00000
      3      -4.3951      1.00000
      4      -0.3177      1.00000
      5       4.0234     -0.00000
      6       5.2076     -0.00000
      7       6.6372     -0.00000
      8       6.9989     -0.00000
      9       7.0352     -0.00000
     10       7.8808      0.00000
     11       9.4730      0.00000
     12       9.8819      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9531      1.00000
      2      -5.8595      1.00000
      3      -2.5758      1.00000
      4       0.8677      1.00000
      5       1.7588      0.75579
      6       3.2267     -0.00000
      7       5.6748     -0.00000
      8       6.1113     -0.00000
      9       6.9173     -0.00000
     10       8.2561      0.00000
     11       8.4652      0.00000
     12       8.7266      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9531      1.00000
      2      -5.8595      1.00000
      3      -2.5758      1.00000
      4       0.8677      1.00000
      5       1.7588      0.75581
      6       3.2267     -0.00000
      7       5.6748     -0.00000
      8       6.1113     -0.00000
      9       6.9173     -0.00000
     10       8.2561      0.00000
     11       8.4652      0.00000
     12       8.7266      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9531      1.00000
      2      -5.8595      1.00000
      3      -2.5758      1.00000
      4       0.8677      1.00000
      5       1.7588      0.75579
      6       3.2267     -0.00000
      7       5.6748     -0.00000
      8       6.1113     -0.00000
      9       6.9173     -0.00000
     10       8.2561      0.00000
     11       8.4652      0.00000
     12       8.7266      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9531      1.00000
      2      -5.8595      1.00000
      3      -2.5758      1.00000
      4       0.8677      1.00000
      5       1.7588      0.75578
      6       3.2267     -0.00000
      7       5.6748     -0.00000
      8       6.1114     -0.00000
      9       6.9173     -0.00000
     10       8.2561      0.00000
     11       8.4652      0.00000
     12       8.7266      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9531      1.00000
      2      -5.8595      1.00000
      3      -2.5758      1.00000
      4       0.8677      1.00000
      5       1.7588      0.75579
      6       3.2267     -0.00000
      7       5.6748     -0.00000
      8       6.1113     -0.00000
      9       6.9173     -0.00000
     10       8.2561      0.00000
     11       8.4652      0.00000
     12       8.7266      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9531      1.00000
      2      -5.8595      1.00000
      3      -2.5758      1.00000
      4       0.8677      1.00000
      5       1.7588      0.75581
      6       3.2267     -0.00000
      7       5.6748     -0.00000
      8       6.1113     -0.00000
      9       6.9173     -0.00000
     10       8.2561      0.00000
     11       8.4652      0.00000
     12       8.7266      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5308      1.00000
      2      -3.4491      1.00000
      3      -2.5382      1.00000
      4      -0.6097      1.00000
      5       0.2945      1.00000
      6       2.8967     -0.00000
      7       3.9053     -0.00000
      8       6.1065     -0.00000
      9       6.5589     -0.00000
     10       7.9028      0.00000
     11       8.3511      0.00000
     12      10.1839      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5308      1.00000
      2      -3.4491      1.00000
      3      -2.5382      1.00000
      4      -0.6097      1.00000
      5       0.2945      1.00000
      6       2.8967     -0.00000
      7       3.9053     -0.00000
      8       6.1065     -0.00000
      9       6.5589     -0.00000
     10       7.9028      0.00000
     11       8.3511      0.00000
     12      10.1839      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5308      1.00000
      2      -3.4491      1.00000
      3      -2.5382      1.00000
      4      -0.6097      1.00000
      5       0.2945      1.00000
      6       2.8967     -0.00000
      7       3.9053     -0.00000
      8       6.1065     -0.00000
      9       6.5589     -0.00000
     10       7.9028      0.00000
     11       8.3511      0.00000
     12      10.1839      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5308      1.00000
      2      -3.4491      1.00000
      3      -2.5382      1.00000
      4      -0.6097      1.00000
      5       0.2945      1.00000
      6       2.8967     -0.00000
      7       3.9053     -0.00000
      8       6.1065     -0.00000
      9       6.5589     -0.00000
     10       7.9028      0.00000
     11       8.3511      0.00000
     12      10.1839      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5308      1.00000
      2      -3.4491      1.00000
      3      -2.5382      1.00000
      4      -0.6097      1.00000
      5       0.2945      1.00000
      6       2.8967     -0.00000
      7       3.9053     -0.00000
      8       6.1065     -0.00000
      9       6.5589     -0.00000
     10       7.9028      0.00000
     11       8.3511      0.00000
     12      10.1839      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5308      1.00000
      2      -3.4491      1.00000
      3      -2.5382      1.00000
      4      -0.6097      1.00000
      5       0.2945      1.00000
      6       2.8967     -0.00000
      7       3.9053     -0.00000
      8       6.1065     -0.00000
      9       6.5589     -0.00000
     10       7.9028      0.00000
     11       8.3511      0.00000
     12      10.1839      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -6.1630      1.00000
      3      -2.8691      1.00000
      4       1.1088      1.00000
      5       3.6456     -0.00000
      6       3.7325     -0.00000
      7       5.3428     -0.00000
      8       5.4762     -0.00000
      9       6.3364     -0.00000
     10       7.7870      0.00000
     11       8.2382      0.00000
     12       8.8424      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -6.1630      1.00000
      3      -2.8691      1.00000
      4       1.1088      1.00000
      5       3.6456     -0.00000
      6       3.7325     -0.00000
      7       5.3428     -0.00000
      8       5.4762     -0.00000
      9       6.3364     -0.00000
     10       7.7870      0.00000
     11       8.2484      0.00000
     12       8.8343      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -6.1630      1.00000
      3      -2.8691      1.00000
      4       1.1088      1.00000
      5       3.6456     -0.00000
      6       3.7325     -0.00000
      7       5.3428     -0.00000
      8       5.4762     -0.00000
      9       6.3364     -0.00000
     10       7.7870      0.00000
     11       8.2351      0.00000
     12       8.8601      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1322      1.00000
      2      -4.0367      1.00000
      3      -0.9279      1.00000
      4       0.0478      1.00000
      5       2.0338     -0.02998
      6       2.6604     -0.00000
      7       3.5395     -0.00000
      8       4.7268     -0.00000
      9       5.5765     -0.00000
     10       7.3427      0.00000
     11       7.8996      0.00000
     12       8.8498      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1322      1.00000
      2      -4.0367      1.00000
      3      -0.9279      1.00000
      4       0.0478      1.00000
      5       2.0338     -0.02998
      6       2.6604     -0.00000
      7       3.5395     -0.00000
      8       4.7268     -0.00000
      9       5.5765     -0.00000
     10       7.3427      0.00000
     11       7.8996      0.00000
     12       8.8498      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1322      1.00000
      2      -4.0367      1.00000
      3      -0.9279      1.00000
      4       0.0478      1.00000
      5       2.0338     -0.02998
      6       2.6604     -0.00000
      7       3.5395     -0.00000
      8       4.7268     -0.00000
      9       5.5765     -0.00000
     10       7.3427      0.00000
     11       7.8996      0.00000
     12       8.8498      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1322      1.00000
      2      -4.0367      1.00000
      3      -0.9279      1.00000
      4       0.0478      1.00000
      5       2.0338     -0.02998
      6       2.6604     -0.00000
      7       3.5395     -0.00000
      8       4.7268     -0.00000
      9       5.5765     -0.00000
     10       7.3427      0.00000
     11       7.8996      0.00000
     12       8.8498      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1322      1.00000
      2      -4.0367      1.00000
      3      -0.9279      1.00000
      4       0.0478      1.00000
      5       2.0338     -0.02998
      6       2.6604     -0.00000
      7       3.5395     -0.00000
      8       4.7268     -0.00000
      9       5.5765     -0.00000
     10       7.3427      0.00000
     11       7.8996      0.00000
     12       8.8498      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1322      1.00000
      2      -4.0367      1.00000
      3      -0.9279      1.00000
      4       0.0478      1.00000
      5       2.0338     -0.02998
      6       2.6604     -0.00000
      7       3.5395     -0.00000
      8       4.7268     -0.00000
      9       5.5765     -0.00000
     10       7.3427      0.00000
     11       7.8996      0.00000
     12       8.8498      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.4269      1.00000
      2      -3.3919      1.00000
      3      -1.6669      1.00000
      4      -0.9544      1.00000
      5       1.8128      0.53652
      6       1.8617      0.33800
      7       3.0755     -0.00000
      8       4.7565     -0.00000
      9       5.8374     -0.00000
     10       5.8762     -0.00000
     11       7.7060      0.00000
     12       9.3442      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4269      1.00000
      2      -3.3919      1.00000
      3      -1.6669      1.00000
      4      -0.9544      1.00000
      5       1.8128      0.53656
      6       1.8617      0.33802
      7       3.0755     -0.00000
      8       4.7565     -0.00000
      9       5.8374     -0.00000
     10       5.8762     -0.00000
     11       7.7060      0.00000
     12       9.3442      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4269      1.00000
      2      -3.3919      1.00000
      3      -1.6669      1.00000
      4      -0.9544      1.00000
      5       1.8128      0.53651
      6       1.8617      0.33802
      7       3.0755     -0.00000
      8       4.7565     -0.00000
      9       5.8374     -0.00000
     10       5.8762     -0.00000
     11       7.7060      0.00000
     12       9.3442      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.7029      1.00000
      2      -1.6686      1.00000
      3      -0.7465      1.00000
      4      -0.7374      1.00000
      5       1.1084      1.00000
      6       1.1759      1.00002
      7       2.5557     -0.00000
      8       4.6030     -0.00000
      9       5.0099     -0.00000
     10       5.6315     -0.00000
     11       7.9843      0.00000
     12       8.1871      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.7029      1.00000
      2      -1.6686      1.00000
      3      -0.7466      1.00000
      4      -0.7374      1.00000
      5       1.1084      1.00000
      6       1.1759      1.00002
      7       2.5557     -0.00000
      8       4.6030     -0.00000
      9       5.0099     -0.00000
     10       5.6315     -0.00000
     11       7.9843      0.00000
     12       8.1871      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.7029      1.00000
      2      -1.6686      1.00000
      3      -0.7466      1.00000
      4      -0.7374      1.00000
      5       1.1084      1.00000
      6       1.1759      1.00002
      7       2.5557     -0.00000
      8       4.6030     -0.00000
      9       5.0099     -0.00000
     10       5.6315     -0.00000
     11       7.9843      0.00000
     12       8.1871      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.114  13.854  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.854  23.646  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.473   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.795   0.000   0.000
 -0.006  -0.010   0.000   5.473   0.000   0.000  15.802   0.000
 -0.000  -0.000   0.000   0.000   5.470   0.000   0.000  15.795
 pseudopotential strength for first ion, spin component:           2
  8.114  13.854  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.854  23.646  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.473   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.795   0.000   0.000
 -0.006  -0.010   0.000   5.473   0.000   0.000  15.802   0.000
  0.000   0.000   0.000   0.000   5.470   0.000   0.000  15.795
 total augmentation occupancy for first ion, spin component:           1
114.934 -61.395   0.000  -0.243   0.000  -0.000   0.001  -0.000
-61.395  32.796  -0.000   0.120  -0.000   0.000   0.001   0.000
  0.000  -0.000   2.091  -0.000  -0.000  -0.324   0.000   0.000
 -0.243   0.120  -0.000   1.765  -0.000   0.000  -0.270   0.000
  0.000  -0.000  -0.000  -0.000   2.091   0.000   0.000  -0.324
 -0.000   0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
  0.001   0.001   0.000  -0.270   0.000  -0.000   0.042  -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
  0.003  -0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000
 -0.002   0.001   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
 -0.001   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     71.2534: real time     71.7250
    FORNL :  cpu time      0.2688: real time      0.2721
    FORCOR:  cpu time      1.7787: real time      1.7881
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.320E-06 0.186E-04 0.120E+03   -.905E-13 -.553E-13 -.119E+03   -.933E-06 -.180E-04 -.104E+01
   -.301E-05 -.957E-06 -.199E+00   0.127E-12 0.780E-13 0.171E+00   0.202E-05 0.228E-05 0.647E-01
   0.938E-05 -.117E-04 -.120E+03   -.418E-13 -.232E-13 0.119E+03   -.109E-04 0.147E-04 0.972E+00
 -----------------------------------------------------------------------------------------------
   0.721E-05 0.607E-05 -.197E-03   -.554E-14 -.486E-15 0.000E+00   -.984E-05 -.110E-05 -.246E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000001     -0.093005
      2.85746      1.64976      2.33545         0.000001      0.000001      0.036437
      0.00000      0.00000      4.68359        -0.000001      0.000000      0.056569
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000005     -0.002844


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.05815406 eV

  energy  without entropy=       -8.04993840  energy(sigma->0) =       -8.05541550
 
 d Force = 0.9303622E-03[ 0.801E-03, 0.106E-02]  d Energy = 0.9731460E-03-0.428E-04
 d Force = 0.1507251E+01[ 0.151E+01, 0.151E+01]  d Ewald  = 0.1507251E+01-0.503E-06


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


    POTLOK:  cpu time      1.7815: real time      1.7909


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.218E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.0806
 eigenvalue spectrum of G is  5.0806


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


    WAVPRE:  cpu time      0.0046: real time      0.0564
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0354: real time      0.0356
    POTLOK:  cpu time      1.7819: real time      1.7916
    EDDIAG:  cpu time    109.5588: real time    110.3402
    CHARGE:  cpu time      0.1204: real time      0.1214
 writing wavefunctions
     LOOP+:  cpu time   1524.7090: real time   1536.1617


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


    POTLOK:  cpu time      0.5545: real time      0.5598
    SETDIJ:  cpu time      1.2289: real time      1.2339
    TRIAL :  cpu time    109.8921: real time    110.6967
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1207: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time    111.8027: real time    112.6191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1126132E-02  (-0.8978179E-03)
 number of electron       9.0000000 magnetization       0.0002472
 augmentation part       -0.0018118 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.89396316
  -Hartree energ DENC   =      -324.79868314
  -exchange      EXHF   =        19.64067137
  -V(xc)+E(xc)   XCENC  =       -50.25257112
  PAW double counting   =     61029.91894923   -60969.34004447
  entropy T*S    EENTRO =        -0.00817115
  eigenvalues    EBANDS =       -32.33700280
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05702058 eV

  energy without entropy =       -8.04884943  energy(sigma->0) =       -8.05429686
  exchange ACFDT corr.  =        -0.00867530  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5534: real time      0.5580
    SETDIJ:  cpu time      1.2328: real time      1.2378
    TRIAL :  cpu time    109.6927: real time    110.4954
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1205: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time    111.6020: real time    112.4155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7040182E-03  (-0.6637779E-03)
 number of electron       9.0000000 magnetization       0.0002482
 augmentation part       -0.0018121 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.89396316
  -Hartree energ DENC   =      -324.61931967
  -exchange      EXHF   =        19.63885579
  -V(xc)+E(xc)   XCENC  =       -50.25321491
  PAW double counting   =     61027.74128154   -60967.16237278
  entropy T*S    EENTRO =        -0.00814011
  eigenvalues    EBANDS =       -32.51464279
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05772460 eV

  energy without entropy =       -8.04958449  energy(sigma->0) =       -8.05501123
  exchange ACFDT corr.  =        -0.00864772  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5585
    SETDIJ:  cpu time      1.2289: real time      1.2341
    TRIAL :  cpu time    109.4226: real time    110.2186
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1208: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time    111.3295: real time    112.1360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4822189E-03  (-0.3613238E-03)
 number of electron       9.0000000 magnetization       0.0002504
 augmentation part       -0.0018129 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.89396316
  -Hartree energ DENC   =      -324.44129197
  -exchange      EXHF   =        19.63694555
  -V(xc)+E(xc)   XCENC  =       -50.25389705
  PAW double counting   =     61028.62574511   -60968.04680193
  entropy T*S    EENTRO =        -0.00812277
  eigenvalues    EBANDS =       -32.69062579
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05820681 eV

  energy without entropy =       -8.05008405  energy(sigma->0) =       -8.05549923
  exchange ACFDT corr.  =        -0.00861983  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5576
    SETDIJ:  cpu time      1.2344: real time      1.2393
    TRIAL :  cpu time    109.6763: real time    110.4734
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1209: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.5876: real time    112.3948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2607587E-03  (-0.1872326E-03)
 number of electron       9.0000000 magnetization       0.0002538
 augmentation part       -0.0018140 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.89396316
  -Hartree energ DENC   =      -324.36171084
  -exchange      EXHF   =        19.63590984
  -V(xc)+E(xc)   XCENC  =       -50.25429497
  PAW double counting   =     61034.09723608   -60973.51837629
  entropy T*S    EENTRO =        -0.00812117
  eigenvalues    EBANDS =       -32.76896801
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05846757 eV

  energy without entropy =       -8.05034641  energy(sigma->0) =       -8.05576052
  exchange ACFDT corr.  =        -0.00860797  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5586
    SETDIJ:  cpu time      1.2142: real time      1.2190
    TRIAL :  cpu time    109.5144: real time    110.3140
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1209: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.4063: real time    112.2158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1334260E-03  (-0.9809794E-04)
 number of electron       9.0000000 magnetization       0.0002578
 augmentation part       -0.0018143 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.89396316
  -Hartree energ DENC   =      -324.37404094
  -exchange      EXHF   =        19.63578573
  -V(xc)+E(xc)   XCENC  =       -50.25438529
  PAW double counting   =     61043.47331901   -60982.89450838
  entropy T*S    EENTRO =        -0.00812841
  eigenvalues    EBANDS =       -32.75650933
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05860100 eV

  energy without entropy =       -8.05047259  energy(sigma->0) =       -8.05589153
  exchange ACFDT corr.  =        -0.00861226  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5581
    SETDIJ:  cpu time      1.2301: real time      1.2351
    TRIAL :  cpu time    109.5269: real time    110.3226
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1212: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time    111.4349: real time    112.2406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7143576E-04  (-0.4963548E-04)
 number of electron       9.0000000 magnetization       0.0002620
 augmentation part       -0.0018128 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.89396316
  -Hartree energ DENC   =      -324.42295832
  -exchange      EXHF   =        19.63615479
  -V(xc)+E(xc)   XCENC  =       -50.25429627
  PAW double counting   =     61055.93385854   -60995.35511536
  entropy T*S    EENTRO =        -0.00813613
  eigenvalues    EBANDS =       -32.70804677
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05867244 eV

  energy without entropy =       -8.05053631  energy(sigma->0) =       -8.05596039
  exchange ACFDT corr.  =        -0.00862448  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5584
    SETDIJ:  cpu time      1.2345: real time      1.2395
    TRIAL :  cpu time    109.6358: real time    110.4352
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1207: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time    111.5481: real time    112.3577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3508357E-04  (-0.2432027E-04)
 number of electron       9.0000000 magnetization       0.0002662
 augmentation part       -0.0018101 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.89396316
  -Hartree energ DENC   =      -324.46204754
  -exchange      EXHF   =        19.63658595
  -V(xc)+E(xc)   XCENC  =       -50.25416914
  PAW double counting   =     61069.75745191   -61009.17873866
  entropy T*S    EENTRO =        -0.00813986
  eigenvalues    EBANDS =       -32.66951329
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05870752 eV

  energy without entropy =       -8.05056766  energy(sigma->0) =       -8.05599423
  exchange ACFDT corr.  =        -0.00863603  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5586
    SETDIJ:  cpu time      1.2344: real time      1.2394
    TRIAL :  cpu time    109.7013: real time    110.5025
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1208: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time    111.6137: real time    112.4250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1898496E-04  (-0.1690020E-04)
 number of electron       9.0000000 magnetization       0.0002703
 augmentation part       -0.0018064 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.89396316
  -Hartree energ DENC   =      -324.47609307
  -exchange      EXHF   =        19.63685904
  -V(xc)+E(xc)   XCENC  =       -50.25409007
  PAW double counting   =     61083.03092713   -61022.45224399
  entropy T*S    EENTRO =        -0.00813978
  eigenvalues    EBANDS =       -32.65580507
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05872650 eV

  energy without entropy =       -8.05058672  energy(sigma->0) =       -8.05601324
  exchange ACFDT corr.  =        -0.00864280  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5585
    SETDIJ:  cpu time      1.2355: real time      1.2405
    TRIAL :  cpu time    109.6876: real time    110.4821
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1207: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time    111.6004: real time    112.4054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1356970E-04  (-0.9898662E-05)
 number of electron       9.0000000 magnetization       0.0002744
 augmentation part       -0.0018024 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.89396316
  -Hartree energ DENC   =      -324.47159401
  -exchange      EXHF   =        19.63695042
  -V(xc)+E(xc)   XCENC  =       -50.25407201
  PAW double counting   =     61095.04652311   -61034.46784595
  entropy T*S    EENTRO =        -0.00813816
  eigenvalues    EBANDS =       -32.66042124
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05874007 eV

  energy without entropy =       -8.05060191  energy(sigma->0) =       -8.05602735
  exchange ACFDT corr.  =        -0.00864527  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5579
    SETDIJ:  cpu time      1.2345: real time      1.2394
    TRIAL :  cpu time    109.5977: real time    110.3938
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    109.5340: real time    110.3040
    CHARGE:  cpu time      0.1200: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time    221.0425: real time    222.6189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7654984E-05  (-0.5249321E-05)
 number of electron       9.0000000 magnetization       0.0002787
 augmentation part       -0.0017981 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.89396316
  -Hartree energ DENC   =      -324.46150265
  -exchange      EXHF   =        19.63691288
  -V(xc)+E(xc)   XCENC  =       -50.25408921
  PAW double counting   =     61105.59238293   -61045.01366458
  entropy T*S    EENTRO =        -0.00813684
  eigenvalues    EBANDS =       -32.67053601
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05874773 eV

  energy without entropy =       -8.05061089  energy(sigma->0) =       -8.05603545
  exchange ACFDT corr.  =        -0.00864592  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0830


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.3040       2 -71.1925       3 -71.3174
 
 
 
 E-fermi :   1.8268     XC(G=0):  -4.3999     alpha+bet : -7.1006

 Fermi energy:         1.8267834361

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8515      1.00000
      2      -9.7935      1.00000
      3      -6.5451      1.00000
      4      -2.4024      1.00000
      5       2.3698     -0.00042
      6       4.8898     -0.00000
      7       5.2466     -0.00000
      8       9.1160      0.00000
      9       9.4317      0.00000
     10      14.9325      0.00000
     11      14.9330      0.00000
     12      15.0556      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5509      1.00000
      2      -9.4914      1.00000
      3      -6.2396      1.00000
      4      -2.1053      1.00000
      5       2.6250     -0.00000
      6       5.1355     -0.00000
      7       5.4907     -0.00000
      8       9.3121      0.00000
      9       9.6539      0.00000
     10      11.3888      0.00000
     11      12.8860      0.00000
     12      12.9582      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5509      1.00000
      2      -9.4914      1.00000
      3      -6.2396      1.00000
      4      -2.1053      1.00000
      5       2.6250     -0.00000
      6       5.1355     -0.00000
      7       5.4907     -0.00000
      8       9.3121      0.00000
      9       9.6539      0.00000
     10      11.3888      0.00000
     11      12.8860      0.00000
     12      12.9582      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5509      1.00000
      2      -9.4914      1.00000
      3      -6.2396      1.00000
      4      -2.1053      1.00000
      5       2.6250     -0.00000
      6       5.1355     -0.00000
      7       5.4907     -0.00000
      8       9.3121      0.00000
      9       9.6539      0.00000
     10      11.3888      0.00000
     11      12.8860      0.00000
     12      12.9582      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6485      1.00000
      2      -8.5835      1.00000
      3      -5.3207      1.00000
      4      -1.2091      1.00000
      5       3.3724     -0.00000
      6       5.8127     -0.00000
      7       6.1918     -0.00000
      8       7.1966     -0.00000
      9       8.8153      0.00000
     10      10.0296      0.00000
     11      10.5105      0.00000
     12      11.3396      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6485      1.00000
      2      -8.5835      1.00000
      3      -5.3207      1.00000
      4      -1.2091      1.00000
      5       3.3724     -0.00000
      6       5.8127     -0.00000
      7       6.1918     -0.00000
      8       7.1966     -0.00000
      9       8.8153      0.00000
     10      10.0296      0.00000
     11      10.5105      0.00000
     12      11.3396      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6485      1.00000
      2      -8.5835      1.00000
      3      -5.3207      1.00000
      4      -1.2091      1.00000
      5       3.3724     -0.00000
      6       5.8127     -0.00000
      7       6.1918     -0.00000
      8       7.1966     -0.00000
      9       8.8153      0.00000
     10      10.0296      0.00000
     11      10.5105      0.00000
     12      11.3396      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1419      1.00000
      2      -7.0657      1.00000
      3      -3.7893      1.00000
      4       0.2554      1.00000
      5       2.8672     -0.00000
      6       4.6038     -0.00000
      7       5.1172     -0.00000
      8       7.1111     -0.00000
      9       7.4800      0.00000
     10       7.8492      0.00000
     11      10.1698      0.00000
     12      10.9718      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1419      1.00000
      2      -7.0657      1.00000
      3      -3.7893      1.00000
      4       0.2554      1.00000
      5       2.8672     -0.00000
      6       4.6038     -0.00000
      7       5.1172     -0.00000
      8       7.1111     -0.00000
      9       7.4800      0.00000
     10       7.8492      0.00000
     11      10.1698      0.00000
     12      10.9718      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1419      1.00000
      2      -7.0657      1.00000
      3      -3.7893      1.00000
      4       0.2554      1.00000
      5       2.8672     -0.00000
      6       4.6038     -0.00000
      7       5.1172     -0.00000
      8       7.1111     -0.00000
      9       7.4800      0.00000
     10       7.8492      0.00000
     11      10.1698      0.00000
     12      10.9718      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0264      1.00000
      2      -4.9387      1.00000
      3      -1.8047      1.00000
      4      -0.8383      1.00000
      5       1.2204      1.00008
      6       2.4782     -0.00002
      7       4.3701     -0.00000
      8       6.4639     -0.00000
      9       7.9712      0.00000
     10       8.8655      0.00000
     11       9.4629      0.00000
     12      11.1035      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0264      1.00000
      2      -4.9387      1.00000
      3      -1.8046      1.00000
      4      -0.8383      1.00000
      5       1.2204      1.00008
      6       2.4782     -0.00002
      7       4.3701     -0.00000
      8       6.4639     -0.00000
      9       7.9712      0.00000
     10       8.8655      0.00000
     11       9.4629      0.00000
     12      11.0650      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0264      1.00000
      2      -4.9387      1.00000
      3      -1.8047      1.00000
      4      -0.8383      1.00000
      5       1.2204      1.00008
      6       2.4782     -0.00002
      7       4.3701     -0.00000
      8       6.4639     -0.00000
      9       7.9712      0.00000
     10       8.8655      0.00000
     11       9.4629      0.00000
     12      10.6982      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3156      1.00000
      2      -4.2986      1.00000
      3      -2.5348      1.00000
      4      -1.8577      1.00000
      5       1.0129      1.00000
      6       1.4373      1.00942
      7       4.9636     -0.00000
      8       4.9930     -0.00000
      9       8.6778      0.00000
     10       8.7832      0.00000
     11       9.2264      0.00000
     12      10.8842      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3156      1.00000
      2      -4.2986      1.00000
      3      -2.5348      1.00000
      4      -1.8577      1.00000
      5       1.0129      1.00000
      6       1.4373      1.00942
      7       4.9636     -0.00000
      8       4.9930     -0.00000
      9       8.6778      0.00000
     10       8.7832      0.00000
     11       9.2264      0.00000
     12      10.8842      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3156      1.00000
      2      -4.2986      1.00000
      3      -2.5348      1.00000
      4      -1.8577      1.00000
      5       1.0129      1.00000
      6       1.4373      1.00942
      7       4.9636     -0.00000
      8       4.9930     -0.00000
      9       8.6778      0.00000
     10       8.7832      0.00000
     11       9.2264      0.00000
     12      10.8842      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9494      1.00000
      2      -8.8864      1.00000
      3      -5.6273      1.00000
      4      -1.5083      1.00000
      5       3.1294     -0.00000
      6       5.6156     -0.00000
      7       5.9728     -0.00000
      8       9.0940      0.00000
      9       9.3690      0.00000
     10      10.0653      0.00000
     11      10.1996      0.00000
     12      10.8231      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9494      1.00000
      2      -8.8864      1.00000
      3      -5.6273      1.00000
      4      -1.5083      1.00000
      5       3.1294     -0.00000
      6       5.6156     -0.00000
      7       5.9728     -0.00000
      8       9.0940      0.00000
      9       9.3690      0.00000
     10      10.0653      0.00000
     11      10.1996      0.00000
     12      10.8231      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9494      1.00000
      2      -8.8864      1.00000
      3      -5.6273      1.00000
      4      -1.5083      1.00000
      5       3.1294     -0.00000
      6       5.6156     -0.00000
      7       5.9728     -0.00000
      8       9.0940      0.00000
      9       9.3690      0.00000
     10      10.0653      0.00000
     11      10.1996      0.00000
     12      10.8231      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7447      1.00000
      2      -7.6732      1.00000
      3      -4.4002      1.00000
      4      -0.3158      1.00000
      5       4.0179     -0.00000
      6       5.2221     -0.00000
      7       6.6344     -0.00000
      8       6.9925     -0.00000
      9       7.0449     -0.00000
     10       7.8964      0.00000
     11       9.4789      0.00000
     12       9.8800      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7447      1.00000
      2      -7.6732      1.00000
      3      -4.4002      1.00000
      4      -0.3158      1.00000
      5       4.0179     -0.00000
      6       5.2221     -0.00000
      7       6.6344     -0.00000
      8       6.9925     -0.00000
      9       7.0449     -0.00000
     10       7.8964      0.00000
     11       9.4789      0.00000
     12       9.8800      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7447      1.00000
      2      -7.6732      1.00000
      3      -4.4002      1.00000
      4      -0.3158      1.00000
      5       4.0179     -0.00000
      6       5.2221     -0.00000
      7       6.6344     -0.00000
      8       6.9925     -0.00000
      9       7.0449     -0.00000
     10       7.8964      0.00000
     11       9.4789      0.00000
     12       9.8800      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7447      1.00000
      2      -7.6732      1.00000
      3      -4.4002      1.00000
      4      -0.3158      1.00000
      5       4.0179     -0.00000
      6       5.2221     -0.00000
      7       6.6344     -0.00000
      8       6.9925     -0.00000
      9       7.0449     -0.00000
     10       7.8964      0.00000
     11       9.4789      0.00000
     12       9.8800      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7447      1.00000
      2      -7.6732      1.00000
      3      -4.4002      1.00000
      4      -0.3158      1.00000
      5       4.0179     -0.00000
      6       5.2221     -0.00000
      7       6.6344     -0.00000
      8       6.9925     -0.00000
      9       7.0449     -0.00000
     10       7.8964      0.00000
     11       9.4789      0.00000
     12       9.8800      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7447      1.00000
      2      -7.6732      1.00000
      3      -4.4002      1.00000
      4      -0.3158      1.00000
      5       4.0179     -0.00000
      6       5.2221     -0.00000
      7       6.6344     -0.00000
      8       6.9925     -0.00000
      9       7.0449     -0.00000
     10       7.8964      0.00000
     11       9.4789      0.00000
     12       9.8800      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9328      1.00000
      2      -5.8483      1.00000
      3      -2.5809      1.00000
      4       0.8820      1.00000
      5       1.7661      0.74494
      6       3.2377     -0.00000
      7       5.6698     -0.00000
      8       6.1088     -0.00000
      9       6.9273     -0.00000
     10       8.2532      0.00000
     11       8.4580      0.00000
     12       8.7333      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9328      1.00000
      2      -5.8483      1.00000
      3      -2.5809      1.00000
      4       0.8820      1.00000
      5       1.7661      0.74493
      6       3.2377     -0.00000
      7       5.6698     -0.00000
      8       6.1088     -0.00000
      9       6.9273     -0.00000
     10       8.2532      0.00000
     11       8.4580      0.00000
     12       8.7333      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9328      1.00000
      2      -5.8483      1.00000
      3      -2.5809      1.00000
      4       0.8820      1.00000
      5       1.7661      0.74494
      6       3.2377     -0.00000
      7       5.6698     -0.00000
      8       6.1088     -0.00000
      9       6.9273     -0.00000
     10       8.2532      0.00000
     11       8.4580      0.00000
     12       8.7333      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9328      1.00000
      2      -5.8483      1.00000
      3      -2.5809      1.00000
      4       0.8820      1.00000
      5       1.7661      0.74494
      6       3.2377     -0.00000
      7       5.6698     -0.00000
      8       6.1088     -0.00000
      9       6.9273     -0.00000
     10       8.2532      0.00000
     11       8.4580      0.00000
     12       8.7333      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9328      1.00000
      2      -5.8483      1.00000
      3      -2.5809      1.00000
      4       0.8820      1.00000
      5       1.7661      0.74494
      6       3.2377     -0.00000
      7       5.6698     -0.00000
      8       6.1088     -0.00000
      9       6.9273     -0.00000
     10       8.2532      0.00000
     11       8.4580      0.00000
     12       8.7333      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9328      1.00000
      2      -5.8483      1.00000
      3      -2.5809      1.00000
      4       0.8820      1.00000
      5       1.7661      0.74493
      6       3.2377     -0.00000
      7       5.6698     -0.00000
      8       6.1088     -0.00000
      9       6.9273     -0.00000
     10       8.2532      0.00000
     11       8.4580      0.00000
     12       8.7333      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5102      1.00000
      2      -3.4374      1.00000
      3      -2.5177      1.00000
      4      -0.6045      1.00000
      5       0.2937      1.00000
      6       2.8929     -0.00000
      7       3.9056     -0.00000
      8       6.1223     -0.00000
      9       6.5599     -0.00000
     10       7.9039      0.00000
     11       8.3509      0.00000
     12      10.1698      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5102      1.00000
      2      -3.4374      1.00000
      3      -2.5177      1.00000
      4      -0.6045      1.00000
      5       0.2937      1.00000
      6       2.8929     -0.00000
      7       3.9056     -0.00000
      8       6.1223     -0.00000
      9       6.5599     -0.00000
     10       7.9039      0.00000
     11       8.3509      0.00000
     12      10.1698      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5102      1.00000
      2      -3.4374      1.00000
      3      -2.5177      1.00000
      4      -0.6045      1.00000
      5       0.2937      1.00000
      6       2.8929     -0.00000
      7       3.9056     -0.00000
      8       6.1223     -0.00000
      9       6.5599     -0.00000
     10       7.9039      0.00000
     11       8.3509      0.00000
     12      10.1698      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5102      1.00000
      2      -3.4374      1.00000
      3      -2.5177      1.00000
      4      -0.6045      1.00000
      5       0.2937      1.00000
      6       2.8929     -0.00000
      7       3.9056     -0.00000
      8       6.1223     -0.00000
      9       6.5599     -0.00000
     10       7.9039      0.00000
     11       8.3509      0.00000
     12      10.1698      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5102      1.00000
      2      -3.4374      1.00000
      3      -2.5177      1.00000
      4      -0.6045      1.00000
      5       0.2937      1.00000
      6       2.8929     -0.00000
      7       3.9056     -0.00000
      8       6.1223     -0.00000
      9       6.5599     -0.00000
     10       7.9039      0.00000
     11       8.3509      0.00000
     12      10.1698      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5102      1.00000
      2      -3.4374      1.00000
      3      -2.5177      1.00000
      4      -0.6045      1.00000
      5       0.2937      1.00000
      6       2.8929     -0.00000
      7       3.9056     -0.00000
      8       6.1223     -0.00000
      9       6.5599     -0.00000
     10       7.9039      0.00000
     11       8.3509      0.00000
     12      10.1698      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2342      1.00000
      2      -6.1519      1.00000
      3      -2.8745      1.00000
      4       1.1112      1.00000
      5       3.6634     -0.00000
      6       3.7523     -0.00000
      7       5.3552     -0.00000
      8       5.4738     -0.00000
      9       6.3375     -0.00000
     10       7.7808      0.00000
     11       8.3269      0.00000
     12       8.7529      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.2342      1.00000
      2      -6.1519      1.00000
      3      -2.8745      1.00000
      4       1.1112      1.00000
      5       3.6634     -0.00000
      6       3.7523     -0.00000
      7       5.3552     -0.00000
      8       5.4738     -0.00000
      9       6.3375     -0.00000
     10       7.7808      0.00000
     11       8.3269      0.00000
     12       8.7529      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2342      1.00000
      2      -6.1519      1.00000
      3      -2.8745      1.00000
      4       1.1112      1.00000
      5       3.6634     -0.00000
      6       3.7523     -0.00000
      7       5.3552     -0.00000
      8       5.4738     -0.00000
      9       6.3375     -0.00000
     10       7.7808      0.00000
     11       8.3269      0.00000
     12       8.7529      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1116      1.00000
      2      -4.0254      1.00000
      3      -0.9279      1.00000
      4       0.0631      1.00000
      5       2.0441     -0.03190
      6       2.6766     -0.00000
      7       3.5445     -0.00000
      8       4.7325     -0.00000
      9       5.5749     -0.00000
     10       7.3317      0.00000
     11       7.8939      0.00000
     12       8.8485      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1116      1.00000
      2      -4.0254      1.00000
      3      -0.9279      1.00000
      4       0.0631      1.00000
      5       2.0441     -0.03190
      6       2.6766     -0.00000
      7       3.5445     -0.00000
      8       4.7325     -0.00000
      9       5.5749     -0.00000
     10       7.3317      0.00000
     11       7.8939      0.00000
     12       8.8485      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1116      1.00000
      2      -4.0254      1.00000
      3      -0.9279      1.00000
      4       0.0631      1.00000
      5       2.0441     -0.03190
      6       2.6766     -0.00000
      7       3.5445     -0.00000
      8       4.7325     -0.00000
      9       5.5749     -0.00000
     10       7.3317      0.00000
     11       7.8939      0.00000
     12       8.8485      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1116      1.00000
      2      -4.0254      1.00000
      3      -0.9279      1.00000
      4       0.0631      1.00000
      5       2.0441     -0.03190
      6       2.6766     -0.00000
      7       3.5445     -0.00000
      8       4.7325     -0.00000
      9       5.5749     -0.00000
     10       7.3317      0.00000
     11       7.8939      0.00000
     12       8.8485      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1116      1.00000
      2      -4.0254      1.00000
      3      -0.9279      1.00000
      4       0.0631      1.00000
      5       2.0441     -0.03190
      6       2.6766     -0.00000
      7       3.5445     -0.00000
      8       4.7325     -0.00000
      9       5.5749     -0.00000
     10       7.3317      0.00000
     11       7.8939      0.00000
     12       8.8485      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1116      1.00000
      2      -4.0254      1.00000
      3      -0.9279      1.00000
      4       0.0631      1.00000
      5       2.0441     -0.03190
      6       2.6766     -0.00000
      7       3.5445     -0.00000
      8       4.7325     -0.00000
      9       5.5749     -0.00000
     10       7.3317      0.00000
     11       7.8939      0.00000
     12       8.8485      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.4061      1.00000
      2      -3.3709      1.00000
      3      -1.6532      1.00000
      4      -0.9462      1.00000
      5       1.8054      0.58532
      6       1.8709      0.31954
      7       3.0822     -0.00000
      8       4.7654     -0.00000
      9       5.8387     -0.00000
     10       5.8762     -0.00000
     11       7.6999      0.00000
     12       9.3321      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4061      1.00000
      2      -3.3709      1.00000
      3      -1.6532      1.00000
      4      -0.9462      1.00000
      5       1.8054      0.58531
      6       1.8709      0.31955
      7       3.0822     -0.00000
      8       4.7654     -0.00000
      9       5.8387     -0.00000
     10       5.8762     -0.00000
     11       7.6999      0.00000
     12       9.3321      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4061      1.00000
      2      -3.3709      1.00000
      3      -1.6532      1.00000
      4      -0.9462      1.00000
      5       1.8054      0.58532
      6       1.8709      0.31954
      7       3.0822     -0.00000
      8       4.7654     -0.00000
      9       5.8387     -0.00000
     10       5.8762     -0.00000
     11       7.6999      0.00000
     12       9.3321      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.6820      1.00000
      2      -1.6565      1.00000
      3      -0.7261      1.00000
      4      -0.7161      1.00000
      5       1.1199      1.00000
      6       1.1773      1.00002
      7       2.5559     -0.00000
      8       4.5973     -0.00000
      9       5.0044     -0.00000
     10       5.6309     -0.00000
     11       7.9820      0.00000
     12       8.1859      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.6820      1.00000
      2      -1.6565      1.00000
      3      -0.7261      1.00000
      4      -0.7161      1.00000
      5       1.1199      1.00000
      6       1.1773      1.00002
      7       2.5559     -0.00000
      8       4.5973     -0.00000
      9       5.0043     -0.00000
     10       5.6309     -0.00000
     11       7.9820      0.00000
     12       8.1859      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.6820      1.00000
      2      -1.6565      1.00000
      3      -0.7261      1.00000
      4      -0.7161      1.00000
      5       1.1199      1.00000
      6       1.1773      1.00002
      7       2.5559     -0.00000
      8       4.5973     -0.00000
      9       5.0043     -0.00000
     10       5.6309     -0.00000
     11       7.9820      0.00000
     12       8.1859      0.00000
 Fermi energy:         1.8267834361

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8513      1.00000
      2      -9.7933      1.00000
      3      -6.5449      1.00000
      4      -2.4022      1.00000
      5       2.3699     -0.00042
      6       4.8898     -0.00000
      7       5.2466     -0.00000
      8       9.1161      0.00000
      9       9.4317      0.00000
     10      14.9326      0.00000
     11      14.9337      0.00000
     12      15.0557      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5508      1.00000
      2      -9.4913      1.00000
      3      -6.2394      1.00000
      4      -2.1050      1.00000
      5       2.6252     -0.00000
      6       5.1355     -0.00000
      7       5.4907     -0.00000
      8       9.3122      0.00000
      9       9.6539      0.00000
     10      11.3889      0.00000
     11      12.8861      0.00000
     12      12.9583      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5508      1.00000
      2      -9.4913      1.00000
      3      -6.2394      1.00000
      4      -2.1050      1.00000
      5       2.6252     -0.00000
      6       5.1355     -0.00000
      7       5.4907     -0.00000
      8       9.3122      0.00000
      9       9.6539      0.00000
     10      11.3889      0.00000
     11      12.8861      0.00000
     12      12.9583      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5508      1.00000
      2      -9.4913      1.00000
      3      -6.2394      1.00000
      4      -2.1050      1.00000
      5       2.6252     -0.00000
      6       5.1355     -0.00000
      7       5.4907     -0.00000
      8       9.3122      0.00000
      9       9.6539      0.00000
     10      11.3889      0.00000
     11      12.8861      0.00000
     12      12.9583      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6483      1.00000
      2      -8.5834      1.00000
      3      -5.3205      1.00000
      4      -1.2088      1.00000
      5       3.3725     -0.00000
      6       5.8128     -0.00000
      7       6.1918     -0.00000
      8       7.1968     -0.00000
      9       8.8154      0.00000
     10      10.0297      0.00000
     11      10.5082      0.00000
     12      11.3397      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6483      1.00000
      2      -8.5834      1.00000
      3      -5.3205      1.00000
      4      -1.2088      1.00000
      5       3.3725     -0.00000
      6       5.8128     -0.00000
      7       6.1918     -0.00000
      8       7.1968     -0.00000
      9       8.8154      0.00000
     10      10.0297      0.00000
     11      10.5809      0.00000
     12      11.3397      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6483      1.00000
      2      -8.5834      1.00000
      3      -5.3205      1.00000
      4      -1.2088      1.00000
      5       3.3725     -0.00000
      6       5.8128     -0.00000
      7       6.1918     -0.00000
      8       7.1968     -0.00000
      9       8.8154      0.00000
     10      10.0297      0.00000
     11      10.5125      0.00000
     12      11.3397      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1417      1.00000
      2      -7.0655      1.00000
      3      -3.7890      1.00000
      4       0.2556      1.00000
      5       2.8674     -0.00000
      6       4.6039     -0.00000
      7       5.1173     -0.00000
      8       7.1112     -0.00000
      9       7.4800      0.00000
     10       7.8493      0.00000
     11      10.1699      0.00000
     12      10.9719      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1417      1.00000
      2      -7.0655      1.00000
      3      -3.7890      1.00000
      4       0.2556      1.00000
      5       2.8674     -0.00000
      6       4.6039     -0.00000
      7       5.1173     -0.00000
      8       7.1112     -0.00000
      9       7.4800      0.00000
     10       7.8493      0.00000
     11      10.1699      0.00000
     12      10.9719      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1417      1.00000
      2      -7.0655      1.00000
      3      -3.7890      1.00000
      4       0.2556      1.00000
      5       2.8674     -0.00000
      6       4.6039     -0.00000
      7       5.1173     -0.00000
      8       7.1112     -0.00000
      9       7.4800      0.00000
     10       7.8493      0.00000
     11      10.1699      0.00000
     12      10.9719      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0262      1.00000
      2      -4.9385      1.00000
      3      -1.8044      1.00000
      4      -0.8381      1.00000
      5       1.2206      1.00008
      6       2.4785     -0.00002
      7       4.3704     -0.00000
      8       6.4640     -0.00000
      9       7.9714      0.00000
     10       8.8656      0.00000
     11       9.2365      0.00000
     12       9.4628      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0262      1.00000
      2      -4.9385      1.00000
      3      -1.8044      1.00000
      4      -0.8381      1.00000
      5       1.2206      1.00008
      6       2.4785     -0.00002
      7       4.3704     -0.00000
      8       6.4640     -0.00000
      9       7.9714      0.00000
     10       8.8656      0.00000
     11       9.4630      0.00000
     12       9.5704      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0262      1.00000
      2      -4.9385      1.00000
      3      -1.8044      1.00000
      4      -0.8381      1.00000
      5       1.2206      1.00008
      6       2.4785     -0.00002
      7       4.3704     -0.00000
      8       6.4640     -0.00000
      9       7.9714      0.00000
     10       8.8656      0.00000
     11       9.2504      0.00000
     12       9.4606      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3154      1.00000
      2      -4.2984      1.00000
      3      -2.5346      1.00000
      4      -1.8576      1.00000
      5       1.0132      1.00000
      6       1.4376      1.00945
      7       4.9639     -0.00000
      8       4.9932     -0.00000
      9       8.6779      0.00000
     10       8.7833      0.00000
     11       9.2266      0.00000
     12      10.8844      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3154      1.00000
      2      -4.2984      1.00000
      3      -2.5346      1.00000
      4      -1.8576      1.00000
      5       1.0132      1.00000
      6       1.4376      1.00945
      7       4.9639     -0.00000
      8       4.9932     -0.00000
      9       8.6779      0.00000
     10       8.7833      0.00000
     11       9.2266      0.00000
     12      10.8844      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3154      1.00000
      2      -4.2984      1.00000
      3      -2.5346      1.00000
      4      -1.8576      1.00000
      5       1.0132      1.00000
      6       1.4376      1.00945
      7       4.9639     -0.00000
      8       4.9932     -0.00000
      9       8.6779      0.00000
     10       8.7833      0.00000
     11       9.2266      0.00000
     12      10.8844      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9492      1.00000
      2      -8.8862      1.00000
      3      -5.6270      1.00000
      4      -1.5080      1.00000
      5       3.1295     -0.00000
      6       5.6157     -0.00000
      7       5.9728     -0.00000
      8       9.0941      0.00000
      9       9.3692      0.00000
     10      10.0655      0.00000
     11      10.1996      0.00000
     12      10.8232      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9492      1.00000
      2      -8.8862      1.00000
      3      -5.6270      1.00000
      4      -1.5080      1.00000
      5       3.1295     -0.00000
      6       5.6157     -0.00000
      7       5.9728     -0.00000
      8       9.0941      0.00000
      9       9.3692      0.00000
     10      10.0655      0.00000
     11      10.1996      0.00000
     12      10.8232      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9492      1.00000
      2      -8.8862      1.00000
      3      -5.6270      1.00000
      4      -1.5080      1.00000
      5       3.1295     -0.00000
      6       5.6156     -0.00000
      7       5.9728     -0.00000
      8       9.0941      0.00000
      9       9.3692      0.00000
     10      10.0655      0.00000
     11      10.1996      0.00000
     12      10.8232      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7445      1.00000
      2      -7.6731      1.00000
      3      -4.4000      1.00000
      4      -0.3155      1.00000
      5       4.0180     -0.00000
      6       5.2222     -0.00000
      7       6.6345     -0.00000
      8       6.9925     -0.00000
      9       7.0451     -0.00000
     10       7.8966      0.00000
     11       9.4790      0.00000
     12       9.8801      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7445      1.00000
      2      -7.6731      1.00000
      3      -4.4000      1.00000
      4      -0.3155      1.00000
      5       4.0180     -0.00000
      6       5.2222     -0.00000
      7       6.6345     -0.00000
      8       6.9925     -0.00000
      9       7.0451     -0.00000
     10       7.8966      0.00000
     11       9.4790      0.00000
     12       9.8801      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7445      1.00000
      2      -7.6731      1.00000
      3      -4.4000      1.00000
      4      -0.3155      1.00000
      5       4.0180     -0.00000
      6       5.2222     -0.00000
      7       6.6345     -0.00000
      8       6.9925     -0.00000
      9       7.0451     -0.00000
     10       7.8966      0.00000
     11       9.4790      0.00000
     12       9.8801      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7445      1.00000
      2      -7.6731      1.00000
      3      -4.4000      1.00000
      4      -0.3155      1.00000
      5       4.0180     -0.00000
      6       5.2222     -0.00000
      7       6.6345     -0.00000
      8       6.9925     -0.00000
      9       7.0451     -0.00000
     10       7.8966      0.00000
     11       9.4790      0.00000
     12       9.8801      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7445      1.00000
      2      -7.6731      1.00000
      3      -4.4000      1.00000
      4      -0.3155      1.00000
      5       4.0180     -0.00000
      6       5.2222     -0.00000
      7       6.6345     -0.00000
      8       6.9925     -0.00000
      9       7.0451     -0.00000
     10       7.8966      0.00000
     11       9.4790      0.00000
     12       9.8801      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7445      1.00000
      2      -7.6731      1.00000
      3      -4.4000      1.00000
      4      -0.3155      1.00000
      5       4.0180     -0.00000
      6       5.2222     -0.00000
      7       6.6345     -0.00000
      8       6.9925     -0.00000
      9       7.0451     -0.00000
     10       7.8966      0.00000
     11       9.4790      0.00000
     12       9.8801      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9326      1.00000
      2      -5.8482      1.00000
      3      -2.5806      1.00000
      4       0.8822      1.00000
      5       1.7664      0.74375
      6       3.2378     -0.00000
      7       5.6699     -0.00000
      8       6.1090     -0.00000
      9       6.9274     -0.00000
     10       8.2533      0.00000
     11       8.4580      0.00000
     12       8.7334      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9326      1.00000
      2      -5.8482      1.00000
      3      -2.5806      1.00000
      4       0.8822      1.00000
      5       1.7664      0.74376
      6       3.2378     -0.00000
      7       5.6699     -0.00000
      8       6.1090     -0.00000
      9       6.9274     -0.00000
     10       8.2533      0.00000
     11       8.4580      0.00000
     12       8.7334      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9326      1.00000
      2      -5.8482      1.00000
      3      -2.5806      1.00000
      4       0.8822      1.00000
      5       1.7664      0.74375
      6       3.2378     -0.00000
      7       5.6699     -0.00000
      8       6.1090     -0.00000
      9       6.9274     -0.00000
     10       8.2533      0.00000
     11       8.4580      0.00000
     12       8.7334      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9326      1.00000
      2      -5.8482      1.00000
      3      -2.5806      1.00000
      4       0.8822      1.00000
      5       1.7664      0.74375
      6       3.2378     -0.00000
      7       5.6699     -0.00000
      8       6.1090     -0.00000
      9       6.9274     -0.00000
     10       8.2533      0.00000
     11       8.4580      0.00000
     12       8.7334      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9326      1.00000
      2      -5.8482      1.00000
      3      -2.5806      1.00000
      4       0.8822      1.00000
      5       1.7664      0.74375
      6       3.2378     -0.00000
      7       5.6699     -0.00000
      8       6.1090     -0.00000
      9       6.9274     -0.00000
     10       8.2533      0.00000
     11       8.4580      0.00000
     12       8.7334      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.9326      1.00000
      2      -5.8482      1.00000
      3      -2.5806      1.00000
      4       0.8822      1.00000
      5       1.7664      0.74376
      6       3.2378     -0.00000
      7       5.6699     -0.00000
      8       6.1090     -0.00000
      9       6.9274     -0.00000
     10       8.2533      0.00000
     11       8.4580      0.00000
     12       8.7334      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5100      1.00000
      2      -3.4373      1.00000
      3      -2.5175      1.00000
      4      -0.6043      1.00000
      5       0.2940      1.00000
      6       2.8931     -0.00000
      7       3.9058     -0.00000
      8       6.1224     -0.00000
      9       6.5601     -0.00000
     10       7.9041      0.00000
     11       8.3510      0.00000
     12      10.1700      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5100      1.00000
      2      -3.4373      1.00000
      3      -2.5175      1.00000
      4      -0.6043      1.00000
      5       0.2940      1.00000
      6       2.8931     -0.00000
      7       3.9058     -0.00000
      8       6.1224     -0.00000
      9       6.5601     -0.00000
     10       7.9041      0.00000
     11       8.3510      0.00000
     12      10.1700      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5100      1.00000
      2      -3.4373      1.00000
      3      -2.5175      1.00000
      4      -0.6043      1.00000
      5       0.2940      1.00000
      6       2.8931     -0.00000
      7       3.9058     -0.00000
      8       6.1224     -0.00000
      9       6.5601     -0.00000
     10       7.9041      0.00000
     11       8.3510      0.00000
     12      10.1700      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5100      1.00000
      2      -3.4373      1.00000
      3      -2.5175      1.00000
      4      -0.6043      1.00000
      5       0.2940      1.00000
      6       2.8931     -0.00000
      7       3.9058     -0.00000
      8       6.1224     -0.00000
      9       6.5601     -0.00000
     10       7.9041      0.00000
     11       8.3510      0.00000
     12      10.1700      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5100      1.00000
      2      -3.4373      1.00000
      3      -2.5175      1.00000
      4      -0.6043      1.00000
      5       0.2940      1.00000
      6       2.8931     -0.00000
      7       3.9058     -0.00000
      8       6.1224     -0.00000
      9       6.5601     -0.00000
     10       7.9041      0.00000
     11       8.3510      0.00000
     12      10.1700      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5100      1.00000
      2      -3.4373      1.00000
      3      -2.5175      1.00000
      4      -0.6043      1.00000
      5       0.2940      1.00000
      6       2.8931     -0.00000
      7       3.9058     -0.00000
      8       6.1224     -0.00000
      9       6.5601     -0.00000
     10       7.9041      0.00000
     11       8.3510      0.00000
     12      10.1700      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2340      1.00000
      2      -6.1518      1.00000
      3      -2.8742      1.00000
      4       1.1114      1.00000
      5       3.6636     -0.00000
      6       3.7525     -0.00000
      7       5.3554     -0.00000
      8       5.4740     -0.00000
      9       6.3376     -0.00000
     10       7.7809      0.00000
     11       8.2272      0.00000
     12       8.8366      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.2340      1.00000
      2      -6.1518      1.00000
      3      -2.8742      1.00000
      4       1.1114      1.00000
      5       3.6636     -0.00000
      6       3.7525     -0.00000
      7       5.3554     -0.00000
      8       5.4740     -0.00000
      9       6.3376     -0.00000
     10       7.7809      0.00000
     11       8.2322      0.00000
     12       8.8281      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2340      1.00000
      2      -6.1518      1.00000
      3      -2.8742      1.00000
      4       1.1114      1.00000
      5       3.6636     -0.00000
      6       3.7525     -0.00000
      7       5.3554     -0.00000
      8       5.4740     -0.00000
      9       6.3376     -0.00000
     10       7.7809      0.00000
     11       8.2258      0.00000
     12       8.8550      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1114      1.00000
      2      -4.0252      1.00000
      3      -0.9277      1.00000
      4       0.0633      1.00000
      5       2.0443     -0.03195
      6       2.6768     -0.00000
      7       3.5448     -0.00000
      8       4.7327     -0.00000
      9       5.5751     -0.00000
     10       7.3318      0.00000
     11       7.8941      0.00000
     12       8.8486      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1114      1.00000
      2      -4.0252      1.00000
      3      -0.9277      1.00000
      4       0.0633      1.00000
      5       2.0443     -0.03195
      6       2.6768     -0.00000
      7       3.5448     -0.00000
      8       4.7327     -0.00000
      9       5.5751     -0.00000
     10       7.3318      0.00000
     11       7.8941      0.00000
     12       8.8486      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1114      1.00000
      2      -4.0252      1.00000
      3      -0.9277      1.00000
      4       0.0633      1.00000
      5       2.0443     -0.03195
      6       2.6768     -0.00000
      7       3.5448     -0.00000
      8       4.7327     -0.00000
      9       5.5751     -0.00000
     10       7.3318      0.00000
     11       7.8941      0.00000
     12       8.8486      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.1114      1.00000
      2      -4.0252      1.00000
      3      -0.9277      1.00000
      4       0.0633      1.00000
      5       2.0443     -0.03195
      6       2.6768     -0.00000
      7       3.5448     -0.00000
      8       4.7327     -0.00000
      9       5.5751     -0.00000
     10       7.3318      0.00000
     11       7.8941      0.00000
     12       8.8486      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1114      1.00000
      2      -4.0252      1.00000
      3      -0.9277      1.00000
      4       0.0633      1.00000
      5       2.0443     -0.03195
      6       2.6768     -0.00000
      7       3.5448     -0.00000
      8       4.7327     -0.00000
      9       5.5751     -0.00000
     10       7.3318      0.00000
     11       7.8941      0.00000
     12       8.8486      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1114      1.00000
      2      -4.0252      1.00000
      3      -0.9277      1.00000
      4       0.0633      1.00000
      5       2.0443     -0.03195
      6       2.6768     -0.00000
      7       3.5448     -0.00000
      8       4.7327     -0.00000
      9       5.5751     -0.00000
     10       7.3318      0.00000
     11       7.8941      0.00000
     12       8.8486      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.4059      1.00000
      2      -3.3707      1.00000
      3      -1.6531      1.00000
      4      -0.9461      1.00000
      5       1.8057      0.58405
      6       1.8711      0.31861
      7       3.0824     -0.00000
      8       4.7656     -0.00000
      9       5.8389     -0.00000
     10       5.8764     -0.00000
     11       7.7001      0.00000
     12       9.3322      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4059      1.00000
      2      -3.3707      1.00000
      3      -1.6531      1.00000
      4      -0.9461      1.00000
      5       1.8057      0.58407
      6       1.8711      0.31862
      7       3.0824     -0.00000
      8       4.7656     -0.00000
      9       5.8389     -0.00000
     10       5.8764     -0.00000
     11       7.7001      0.00000
     12       9.3322      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4059      1.00000
      2      -3.3707      1.00000
      3      -1.6531      1.00000
      4      -0.9461      1.00000
      5       1.8057      0.58404
      6       1.8711      0.31862
      7       3.0824     -0.00000
      8       4.7656     -0.00000
      9       5.8389     -0.00000
     10       5.8764     -0.00000
     11       7.7001      0.00000
     12       9.3322      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.6818      1.00000
      2      -1.6563      1.00000
      3      -0.7259      1.00000
      4      -0.7159      1.00000
      5       1.1201      1.00000
      6       1.1774      1.00002
      7       2.5562     -0.00000
      8       4.5976     -0.00000
      9       5.0046     -0.00000
     10       5.6311     -0.00000
     11       7.9822      0.00000
     12       8.1861      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.6818      1.00000
      2      -1.6563      1.00000
      3      -0.7259      1.00000
      4      -0.7159      1.00000
      5       1.1201      1.00000
      6       1.1774      1.00002
      7       2.5562     -0.00000
      8       4.5976     -0.00000
      9       5.0046     -0.00000
     10       5.6311     -0.00000
     11       7.9822      0.00000
     12       8.1861      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.6818      1.00000
      2      -1.6563      1.00000
      3      -0.7259      1.00000
      4      -0.7159      1.00000
      5       1.1201      1.00000
      6       1.1774      1.00002
      7       2.5562     -0.00000
      8       4.5976     -0.00000
      9       5.0046     -0.00000
     10       5.6311     -0.00000
     11       7.9822      0.00000
     12       8.1861      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.114  13.853  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.853  23.646  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.473   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.795   0.000   0.000
 -0.006  -0.010   0.000   5.473   0.000   0.000  15.801   0.000
 -0.000  -0.000   0.000   0.000   5.470   0.000   0.000  15.795
 pseudopotential strength for first ion, spin component:           2
  8.114  13.853  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.853  23.646  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.473   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.795   0.000   0.000
 -0.006  -0.010   0.000   5.473   0.000   0.000  15.801   0.000
 -0.000  -0.000   0.000   0.000   5.470   0.000   0.000  15.795
 total augmentation occupancy for first ion, spin component:           1
115.007 -61.433   0.000  -0.258   0.000  -0.000   0.004  -0.000
-61.433  32.816  -0.000   0.128  -0.000   0.000  -0.001   0.000
  0.000  -0.000   2.091  -0.000  -0.000  -0.324   0.000   0.000
 -0.258   0.128  -0.000   1.757  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.091   0.000   0.000  -0.324
 -0.000   0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
  0.004  -0.001   0.000  -0.269   0.000  -0.000   0.041  -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
  0.003  -0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     71.0740: real time     71.5416
    FORNL :  cpu time      0.2688: real time      0.2719
    FORCOR:  cpu time      1.7784: real time      1.7879
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.678E-05 0.376E-05 0.120E+03   -.930E-13 -.534E-13 -.119E+03   -.783E-05 -.223E-05 -.101E+01
   -.163E-05 0.180E-05 -.232E+00   0.134E-12 0.783E-13 0.198E+00   0.713E-06 -.840E-06 0.743E-01
   0.924E-05 -.159E-04 -.120E+03   -.466E-13 -.254E-13 0.119E+03   -.966E-05 0.170E-04 0.939E+00
 -----------------------------------------------------------------------------------------------
   0.149E-04 -.113E-04 -.961E-02   -.554E-14 -.486E-15 0.142E-13   -.168E-04 0.139E-04 0.249E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001      0.000000     -0.081074
      2.85746      1.64976      2.33913         0.000000      0.000000      0.039682
      0.00000      0.00000      4.69287         0.000001     -0.000000      0.041392
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000003     -0.007145


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.05874773 eV

  energy  without entropy=       -8.05061089  energy(sigma->0) =       -8.05603545
 
 d Force = 0.5948054E-03[ 0.530E-03, 0.659E-03]  d Energy = 0.5936717E-03 0.113E-05
 d Force = 0.1104039E+01[ 0.110E+01, 0.111E+01]  d Ewald  = 0.1104039E+01-0.102E-06


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


    POTLOK:  cpu time      1.7763: real time      1.7857


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.159E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.0899
 eigenvalue spectrum of G is 11.0899


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


    WAVPRE:  cpu time      0.0046: real time      0.0553
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0353: real time      0.0355
    POTLOK:  cpu time      1.7656: real time      1.7750
    EDDIAG:  cpu time    109.3036: real time    110.0931
    CHARGE:  cpu time      0.1206: real time      0.1216
 writing wavefunctions
     LOOP+:  cpu time   1411.5432: real time   1422.1080


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


    POTLOK:  cpu time      0.5561: real time      0.5605
    SETDIJ:  cpu time      1.2288: real time      1.2335
    TRIAL :  cpu time    109.5579: real time    110.3455
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1212: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time    111.4702: real time    112.2688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7024040E-02  (-0.3726087E-02)
 number of electron       9.0000000 magnetization       0.0003022
 augmentation part       -0.0020741 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.97195859
  -exchange      EXHF   =        19.62454945
  -V(xc)+E(xc)   XCENC  =       -50.25879277
  PAW double counting   =     60901.86445460   -60841.28442200
  entropy T*S    EENTRO =        -0.00798213
  eigenvalues    EBANDS =       -31.79730239
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05171603 eV

  energy without entropy =       -8.04373391  energy(sigma->0) =       -8.04905532
  exchange ACFDT corr.  =        -0.00872362  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5580
    SETDIJ:  cpu time      1.2145: real time      1.2194
    TRIAL :  cpu time    109.7238: real time    110.5130
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1209: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.6156: real time    112.4150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3048124E-02  (-0.3052241E-02)
 number of electron       9.0000000 magnetization       0.0003012
 augmentation part       -0.0020709 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.60353797
  -exchange      EXHF   =        19.62083383
  -V(xc)+E(xc)   XCENC  =       -50.26013026
  PAW double counting   =     60886.60439673   -60826.02436609
  entropy T*S    EENTRO =        -0.00791068
  eigenvalues    EBANDS =       -32.16378581
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05476416 eV

  energy without entropy =       -8.04685348  energy(sigma->0) =       -8.05212726
  exchange ACFDT corr.  =        -0.00918933  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5583
    SETDIJ:  cpu time      1.2252: real time      1.2301
    TRIAL :  cpu time    109.6527: real time    110.4444
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1211: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time    111.5561: real time    112.3581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2294835E-02  (-0.1664755E-02)
 number of electron       9.0000000 magnetization       0.0003022
 augmentation part       -0.0020669 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.23723788
  -exchange      EXHF   =        19.61691797
  -V(xc)+E(xc)   XCENC  =       -50.26154414
  PAW double counting   =     60876.74381058   -60816.16373136
  entropy T*S    EENTRO =        -0.00787779
  eigenvalues    EBANDS =       -32.52717103
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05705899 eV

  energy without entropy =       -8.04918120  energy(sigma->0) =       -8.05443306
  exchange ACFDT corr.  =        -0.00861798  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5534: real time      0.5577
    SETDIJ:  cpu time      1.2221: real time      1.2270
    TRIAL :  cpu time    109.5976: real time    110.3860
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1211: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time    111.4969: real time    112.2955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229801E-02  (-0.8774172E-03)
 number of electron       9.0000000 magnetization       0.0003052
 augmentation part       -0.0020626 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.07094725
  -exchange      EXHF   =        19.61476578
  -V(xc)+E(xc)   XCENC  =       -50.26236901
  PAW double counting   =     60882.08653944   -60821.50653628
  entropy T*S    EENTRO =        -0.00788187
  eigenvalues    EBANDS =       -32.69167122
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05828879 eV

  energy without entropy =       -8.05040692  energy(sigma->0) =       -8.05566150
  exchange ACFDT corr.  =        -0.00860247  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5578
    SETDIJ:  cpu time      1.2310: real time      1.2359
    TRIAL :  cpu time    109.7883: real time    110.5740
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1209: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.6965: real time    112.4923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6487593E-03  (-0.4605937E-03)
 number of electron       9.0000000 magnetization       0.0003095
 augmentation part       -0.0020570 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.09385851
  -exchange      EXHF   =        19.61447191
  -V(xc)+E(xc)   XCENC  =       -50.26255422
  PAW double counting   =     60902.65957746   -60842.07969049
  entropy T*S    EENTRO =        -0.00790170
  eigenvalues    EBANDS =       -32.66880936
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05893755 eV

  energy without entropy =       -8.05103585  energy(sigma->0) =       -8.05630365
  exchange ACFDT corr.  =        -0.00861825  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5583
    SETDIJ:  cpu time      1.2341: real time      1.2390
    TRIAL :  cpu time    109.6290: real time    110.4225
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1210: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time    111.5409: real time    112.3447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3378578E-03  (-0.2218755E-03)
 number of electron       9.0000000 magnetization       0.0003142
 augmentation part       -0.0020497 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.19466266
  -exchange      EXHF   =        19.61520207
  -V(xc)+E(xc)   XCENC  =       -50.26236673
  PAW double counting   =     60933.97439413   -60873.39470855
  entropy T*S    EENTRO =        -0.00791801
  eigenvalues    EBANDS =       -32.56903951
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05927541 eV

  energy without entropy =       -8.05135741  energy(sigma->0) =       -8.05663608
  exchange ACFDT corr.  =        -0.00864661  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5581
    SETDIJ:  cpu time      1.2341: real time      1.2390
    TRIAL :  cpu time    109.7006: real time    110.4975
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1213: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time    111.6125: real time    112.4196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1612529E-03  (-0.1138534E-03)
 number of electron       9.0000000 magnetization       0.0003188
 augmentation part       -0.0020408 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.27741225
  -exchange      EXHF   =        19.61608235
  -V(xc)+E(xc)   XCENC  =       -50.26209738
  PAW double counting   =     60969.15459341   -60908.57500436
  entropy T*S    EENTRO =        -0.00792305
  eigenvalues    EBANDS =       -32.48748798
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05943666 eV

  energy without entropy =       -8.05151361  energy(sigma->0) =       -8.05679565
  exchange ACFDT corr.  =        -0.00867105  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5532: real time      0.5575
    SETDIJ:  cpu time      1.2335: real time      1.2386
    TRIAL :  cpu time    109.6330: real time    110.4238
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1211: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time    111.5435: real time    112.3447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9002033E-04  (-0.7612044E-04)
 number of electron       9.0000000 magnetization       0.0003232
 augmentation part       -0.0020305 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.30882903
  -exchange      EXHF   =        19.61665232
  -V(xc)+E(xc)   XCENC  =       -50.26192540
  PAW double counting   =     61003.00636020   -60942.42672331
  entropy T*S    EENTRO =        -0.00791900
  eigenvalues    EBANDS =       -32.45694596
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05952668 eV

  energy without entropy =       -8.05160768  energy(sigma->0) =       -8.05688702
  exchange ACFDT corr.  =        -0.00868490  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5577
    SETDIJ:  cpu time      1.2328: real time      1.2377
    TRIAL :  cpu time    109.6637: real time    110.4598
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1212: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time    111.5737: real time    112.3799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6214852E-04  (-0.4602508E-04)
 number of electron       9.0000000 magnetization       0.0003275
 augmentation part       -0.0020203 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.30079895
  -exchange      EXHF   =        19.61684844
  -V(xc)+E(xc)   XCENC  =       -50.26188293
  PAW double counting   =     61033.81931469   -60973.23972886
  entropy T*S    EENTRO =        -0.00791172
  eigenvalues    EBANDS =       -32.46522975
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05958883 eV

  energy without entropy =       -8.05167711  energy(sigma->0) =       -8.05695159
  exchange ACFDT corr.  =        -0.00868986  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5581
    SETDIJ:  cpu time      1.2342: real time      1.2392
    TRIAL :  cpu time    109.5337: real time    110.3234
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1201: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time    111.4445: real time    112.2445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3667746E-04  (-0.2496629E-04)
 number of electron       9.0000000 magnetization       0.0003320
 augmentation part       -0.0020106 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.27976092
  -exchange      EXHF   =        19.61682797
  -V(xc)+E(xc)   XCENC  =       -50.26191711
  PAW double counting   =     61060.22166833   -60999.64208521
  entropy T*S    EENTRO =        -0.00790564
  eigenvalues    EBANDS =       -32.48625439
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05962551 eV

  energy without entropy =       -8.05171987  energy(sigma->0) =       -8.05699030
  exchange ACFDT corr.  =        -0.00869100  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5580
    SETDIJ:  cpu time      1.2347: real time      1.2397
    TRIAL :  cpu time    109.3946: real time    110.1798
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1204: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time    111.3067: real time    112.1022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1991016E-04  (-0.1362454E-04)
 number of electron       9.0000000 magnetization       0.0003367
 augmentation part       -0.0020014 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.26484444
  -exchange      EXHF   =        19.61676482
  -V(xc)+E(xc)   XCENC  =       -50.26196655
  PAW double counting   =     61082.87427606   -61022.29465264
  entropy T*S    EENTRO =        -0.00790200
  eigenvalues    EBANDS =       -32.50112456
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05964542 eV

  energy without entropy =       -8.05174342  energy(sigma->0) =       -8.05701142
  exchange ACFDT corr.  =        -0.00869222  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5544: real time      0.5585
    SETDIJ:  cpu time      1.2327: real time      1.2378
    TRIAL :  cpu time    109.5290: real time    110.3171
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1208: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.4401: real time    112.2384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1077048E-04  (-0.7122559E-05)
 number of electron       9.0000000 magnetization       0.0003416
 augmentation part       -0.0019930 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.26120389
  -exchange      EXHF   =        19.61674534
  -V(xc)+E(xc)   XCENC  =       -50.26199982
  PAW double counting   =     61102.96081265   -61042.38118150
  entropy T*S    EENTRO =        -0.00789992
  eigenvalues    EBANDS =       -32.50473451
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05965619 eV

  energy without entropy =       -8.05175627  energy(sigma->0) =       -8.05702288
  exchange ACFDT corr.  =        -0.00869479  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5534: real time      0.5577
    SETDIJ:  cpu time      1.2134: real time      1.2182
    TRIAL :  cpu time    109.6628: real time    110.4564
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    109.3808: real time    110.1491
    CHARGE:  cpu time      0.1207: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time    220.9339: real time    222.5059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5565016E-05  (-0.3624405E-05)
 number of electron       9.0000000 magnetization       0.0003467
 augmentation part       -0.0019854 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       155.55391132
  -Hartree energ DENC   =      -322.26452619
  -exchange      EXHF   =        19.61683373
  -V(xc)+E(xc)   XCENC  =       -50.26201392
  PAW double counting   =     61120.99294996   -61060.41330533
  entropy T*S    EENTRO =        -0.00789820
  eigenvalues    EBANDS =       -32.50145039
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05966176 eV

  energy without entropy =       -8.05176356  energy(sigma->0) =       -8.05702902
  exchange ACFDT corr.  =        -0.00869813  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0015


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2977       2 -71.1866       3 -71.3048
 
 
 
 E-fermi :   1.8350     XC(G=0):  -4.4052     alpha+bet : -7.1006

 Fermi energy:         1.8350497614

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8124      1.00000
      2      -9.7716      1.00000
      3      -6.5560      1.00000
      4      -2.3993      1.00000
      5       2.3471     -0.00088
      6       4.8795     -0.00000
      7       5.2318     -0.00000
      8       9.1009      0.00000
      9       9.4249      0.00000
     10      14.9697      0.00000
     11      14.9701      0.00000
     12      15.0937      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5118      1.00000
      2      -9.4695      1.00000
      3      -6.2506      1.00000
      4      -2.1021      1.00000
      5       2.6026     -0.00000
      6       5.1253     -0.00000
      7       5.4761     -0.00000
      8       9.2991      0.00000
      9       9.6474      0.00000
     10      11.4225      0.00000
     11      12.9063      0.00000
     12      12.9961      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5118      1.00000
      2      -9.4695      1.00000
      3      -6.2506      1.00000
      4      -2.1021      1.00000
      5       2.6026     -0.00000
      6       5.1253     -0.00000
      7       5.4761     -0.00000
      8       9.2991      0.00000
      9       9.6474      0.00000
     10      11.4225      0.00000
     11      12.9063      0.00000
     12      12.9961      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5118      1.00000
      2      -9.4695      1.00000
      3      -6.2506      1.00000
      4      -2.1021      1.00000
      5       2.6026     -0.00000
      6       5.1253     -0.00000
      7       5.4761     -0.00000
      8       9.2991      0.00000
      9       9.6474      0.00000
     10      11.4225      0.00000
     11      12.9063      0.00000
     12      12.9961      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6092      1.00000
      2      -8.5616      1.00000
      3      -5.3321      1.00000
      4      -1.2058      1.00000
      5       3.3514     -0.00000
      6       5.8057     -0.00000
      7       6.1800     -0.00000
      8       7.2280     -0.00000
      9       8.8342      0.00000
     10      10.0155      0.00000
     11      10.4611      0.00000
     12      11.3778      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6092      1.00000
      2      -8.5616      1.00000
      3      -5.3321      1.00000
      4      -1.2058      1.00000
      5       3.3514     -0.00000
      6       5.8057     -0.00000
      7       6.1800     -0.00000
      8       7.2280     -0.00000
      9       8.8342      0.00000
     10      10.0155      0.00000
     11      10.4611      0.00000
     12      11.3778      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6092      1.00000
      2      -8.5616      1.00000
      3      -5.3321      1.00000
      4      -1.2058      1.00000
      5       3.3514     -0.00000
      6       5.8057     -0.00000
      7       6.1800     -0.00000
      8       7.2280     -0.00000
      9       8.8342      0.00000
     10      10.0155      0.00000
     11      10.4611      0.00000
     12      11.3778      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1023      1.00000
      2      -7.0437      1.00000
      3      -3.8013      1.00000
      4       0.2591      1.00000
      5       2.9043     -0.00000
      6       4.6035     -0.00000
      7       5.1184     -0.00000
      8       7.0998     -0.00000
      9       7.4653      0.00000
     10       7.8417      0.00000
     11      10.2083      0.00000
     12      10.9834      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1023      1.00000
      2      -7.0437      1.00000
      3      -3.8013      1.00000
      4       0.2591      1.00000
      5       2.9043     -0.00000
      6       4.6035     -0.00000
      7       5.1184     -0.00000
      8       7.0998     -0.00000
      9       7.4653      0.00000
     10       7.8417      0.00000
     11      10.2083      0.00000
     12      10.9834      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1023      1.00000
      2      -7.0437      1.00000
      3      -3.8013      1.00000
      4       0.2591      1.00000
      5       2.9043     -0.00000
      6       4.6035     -0.00000
      7       5.1184     -0.00000
      8       7.0998     -0.00000
      9       7.4653      0.00000
     10       7.8417      0.00000
     11      10.2083      0.00000
     12      10.9834      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9863      1.00000
      2      -4.9163      1.00000
      3      -1.8072      1.00000
      4      -0.8081      1.00000
      5       1.2403      1.00011
      6       2.4824     -0.00002
      7       4.3575     -0.00000
      8       6.4425     -0.00000
      9       7.9720      0.00000
     10       8.8599      0.00000
     11       9.5017      0.00000
     12      11.0769      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9863      1.00000
      2      -4.9163      1.00000
      3      -1.8072      1.00000
      4      -0.8081      1.00000
      5       1.2403      1.00011
      6       2.4824     -0.00002
      7       4.3575     -0.00000
      8       6.4425     -0.00000
      9       7.9720      0.00000
     10       8.8599      0.00000
     11       9.5017      0.00000
     12      10.9160      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9863      1.00000
      2      -4.9163      1.00000
      3      -1.8072      1.00000
      4      -0.8081      1.00000
      5       1.2403      1.00011
      6       2.4824     -0.00002
      7       4.3575     -0.00000
      8       6.4425     -0.00000
      9       7.9720      0.00000
     10       8.8599      0.00000
     11       9.5017      0.00000
     12      10.1214      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2753      1.00000
      2      -4.2574      1.00000
      3      -2.5079      1.00000
      4      -1.8414      1.00000
      5       0.9962      1.00000
      6       1.4282      1.00721
      7       4.9660     -0.00000
      8       4.9918     -0.00000
      9       8.6538      0.00000
     10       8.7785      0.00000
     11       9.2654      0.00000
     12      10.9070      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2753      1.00000
      2      -4.2574      1.00000
      3      -2.5079      1.00000
      4      -1.8414      1.00000
      5       0.9962      1.00000
      6       1.4282      1.00721
      7       4.9660     -0.00000
      8       4.9918     -0.00000
      9       8.6538      0.00000
     10       8.7784      0.00000
     11       9.2654      0.00000
     12      10.9070      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2753      1.00000
      2      -4.2574      1.00000
      3      -2.5079      1.00000
      4      -1.8414      1.00000
      5       0.9962      1.00000
      6       1.4282      1.00721
      7       4.9660     -0.00000
      8       4.9918     -0.00000
      9       8.6538      0.00000
     10       8.7785      0.00000
     11       9.2654      0.00000
     12      10.9070      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9102      1.00000
      2      -8.8645      1.00000
      3      -5.6385      1.00000
      4      -1.5050      1.00000
      5       3.1076     -0.00000
      6       5.6059     -0.00000
      7       5.9588     -0.00000
      8       9.1219      0.00000
      9       9.4011      0.00000
     10      10.0615      0.00000
     11      10.1930      0.00000
     12      10.8447      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9102      1.00000
      2      -8.8645      1.00000
      3      -5.6385      1.00000
      4      -1.5050      1.00000
      5       3.1076     -0.00000
      6       5.6059     -0.00000
      7       5.9588     -0.00000
      8       9.1219      0.00000
      9       9.4011      0.00000
     10      10.0615      0.00000
     11      10.1930      0.00000
     12      10.8447      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9102      1.00000
      2      -8.8645      1.00000
      3      -5.6385      1.00000
      4      -1.5050      1.00000
      5       3.1076     -0.00000
      6       5.6059     -0.00000
      7       5.9588     -0.00000
      8       9.1219      0.00000
      9       9.4011      0.00000
     10      10.0615      0.00000
     11      10.1930      0.00000
     12      10.8447      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7053      1.00000
      2      -7.6513      1.00000
      3      -4.4121      1.00000
      4      -0.3125      1.00000
      5       4.0054     -0.00000
      6       5.2507     -0.00000
      7       6.6296     -0.00000
      8       6.9808     -0.00000
      9       7.0645     -0.00000
     10       7.9271      0.00000
     11       9.4893      0.00000
     12       9.8757      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7053      1.00000
      2      -7.6513      1.00000
      3      -4.4121      1.00000
      4      -0.3125      1.00000
      5       4.0054     -0.00000
      6       5.2507     -0.00000
      7       6.6296     -0.00000
      8       6.9808     -0.00000
      9       7.0645     -0.00000
     10       7.9271      0.00000
     11       9.4893      0.00000
     12       9.8757      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7053      1.00000
      2      -7.6513      1.00000
      3      -4.4121      1.00000
      4      -0.3125      1.00000
      5       4.0054     -0.00000
      6       5.2507     -0.00000
      7       6.6296     -0.00000
      8       6.9808     -0.00000
      9       7.0645     -0.00000
     10       7.9271      0.00000
     11       9.4893      0.00000
     12       9.8757      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7053      1.00000
      2      -7.6513      1.00000
      3      -4.4121      1.00000
      4      -0.3125      1.00000
      5       4.0054     -0.00000
      6       5.2507     -0.00000
      7       6.6296     -0.00000
      8       6.9808     -0.00000
      9       7.0645     -0.00000
     10       7.9271      0.00000
     11       9.4893      0.00000
     12       9.8757      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7053      1.00000
      2      -7.6513      1.00000
      3      -4.4121      1.00000
      4      -0.3125      1.00000
      5       4.0054     -0.00000
      6       5.2507     -0.00000
      7       6.6296     -0.00000
      8       6.9808     -0.00000
      9       7.0645     -0.00000
     10       7.9271      0.00000
     11       9.4893      0.00000
     12       9.8757      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7053      1.00000
      2      -7.6513      1.00000
      3      -4.4121      1.00000
      4      -0.3125      1.00000
      5       4.0054     -0.00000
      6       5.2507     -0.00000
      7       6.6296     -0.00000
      8       6.9808     -0.00000
      9       7.0645     -0.00000
     10       7.9271      0.00000
     11       9.4893      0.00000
     12       9.8757      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8930      1.00000
      2      -5.8262      1.00000
      3      -2.5929      1.00000
      4       0.9094      1.00000
      5       1.7812      0.71752
      6       3.2593     -0.00000
      7       5.6578     -0.00000
      8       6.1019     -0.00000
      9       6.9473     -0.00000
     10       8.2480      0.00000
     11       8.4452      0.00000
     12       8.7467      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8930      1.00000
      2      -5.8262      1.00000
      3      -2.5929      1.00000
      4       0.9094      1.00000
      5       1.7812      0.71751
      6       3.2593     -0.00000
      7       5.6578     -0.00000
      8       6.1019     -0.00000
      9       6.9473     -0.00000
     10       8.2480      0.00000
     11       8.4452      0.00000
     12       8.7467      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8930      1.00000
      2      -5.8262      1.00000
      3      -2.5929      1.00000
      4       0.9094      1.00000
      5       1.7812      0.71752
      6       3.2593     -0.00000
      7       5.6578     -0.00000
      8       6.1019     -0.00000
      9       6.9473     -0.00000
     10       8.2480      0.00000
     11       8.4452      0.00000
     12       8.7467      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8930      1.00000
      2      -5.8262      1.00000
      3      -2.5929      1.00000
      4       0.9094      1.00000
      5       1.7812      0.71752
      6       3.2593     -0.00000
      7       5.6578     -0.00000
      8       6.1019     -0.00000
      9       6.9473     -0.00000
     10       8.2480      0.00000
     11       8.4452      0.00000
     12       8.7467      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8930      1.00000
      2      -5.8262      1.00000
      3      -2.5929      1.00000
      4       0.9094      1.00000
      5       1.7812      0.71752
      6       3.2593     -0.00000
      7       5.6578     -0.00000
      8       6.1019     -0.00000
      9       6.9473     -0.00000
     10       8.2480      0.00000
     11       8.4452      0.00000
     12       8.7467      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8930      1.00000
      2      -5.8262      1.00000
      3      -2.5929      1.00000
      4       0.9094      1.00000
      5       1.7812      0.71751
      6       3.2593     -0.00000
      7       5.6578     -0.00000
      8       6.1019     -0.00000
      9       6.9473     -0.00000
     10       8.2480      0.00000
     11       8.4452      0.00000
     12       8.7467      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4697      1.00000
      2      -3.4143      1.00000
      3      -2.4775      1.00000
      4      -0.5952      1.00000
      5       0.2914      1.00000
      6       2.8835     -0.00000
      7       3.9053     -0.00000
      8       6.1523     -0.00000
      9       6.5617     -0.00000
     10       7.9048      0.00000
     11       8.3509      0.00000
     12      10.1547      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4697      1.00000
      2      -3.4143      1.00000
      3      -2.4775      1.00000
      4      -0.5952      1.00000
      5       0.2914      1.00000
      6       2.8835     -0.00000
      7       3.9053     -0.00000
      8       6.1523     -0.00000
      9       6.5617     -0.00000
     10       7.9048      0.00000
     11       8.3509      0.00000
     12      10.1547      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4697      1.00000
      2      -3.4143      1.00000
      3      -2.4775      1.00000
      4      -0.5952      1.00000
      5       0.2914      1.00000
      6       2.8835     -0.00000
      7       3.9053     -0.00000
      8       6.1523     -0.00000
      9       6.5617     -0.00000
     10       7.9048      0.00000
     11       8.3509      0.00000
     12      10.1547      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4697      1.00000
      2      -3.4143      1.00000
      3      -2.4775      1.00000
      4      -0.5952      1.00000
      5       0.2914      1.00000
      6       2.8835     -0.00000
      7       3.9053     -0.00000
      8       6.1523     -0.00000
      9       6.5617     -0.00000
     10       7.9048      0.00000
     11       8.3509      0.00000
     12      10.1547      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4697      1.00000
      2      -3.4143      1.00000
      3      -2.4775      1.00000
      4      -0.5952      1.00000
      5       0.2914      1.00000
      6       2.8835     -0.00000
      7       3.9053     -0.00000
      8       6.1523     -0.00000
      9       6.5617     -0.00000
     10       7.9048      0.00000
     11       8.3509      0.00000
     12      10.1547      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4697      1.00000
      2      -3.4143      1.00000
      3      -2.4775      1.00000
      4      -0.5952      1.00000
      5       0.2914      1.00000
      6       2.8835     -0.00000
      7       3.9053     -0.00000
      8       6.1523     -0.00000
      9       6.5617     -0.00000
     10       7.9048      0.00000
     11       8.3509      0.00000
     12      10.1547      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1945      1.00000
      2      -6.1299      1.00000
      3      -2.8870      1.00000
      4       1.1154      1.00000
      5       3.6986     -0.00000
      6       3.7910     -0.00000
      7       5.3797     -0.00000
      8       5.4684     -0.00000
      9       6.3392     -0.00000
     10       7.7682      0.00000
     11       8.2370      0.00000
     12       8.7465      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.1945      1.00000
      2      -6.1299      1.00000
      3      -2.8870      1.00000
      4       1.1154      1.00000
      5       3.6986     -0.00000
      6       3.7910     -0.00000
      7       5.3797     -0.00000
      8       5.4684     -0.00000
      9       6.3392     -0.00000
     10       7.7682      0.00000
     11       8.2370      0.00000
     12       8.7465      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1945      1.00000
      2      -6.1299      1.00000
      3      -2.8870      1.00000
      4       1.1154      1.00000
      5       3.6986     -0.00000
      6       3.7910     -0.00000
      7       5.3797     -0.00000
      8       5.4684     -0.00000
      9       6.3392     -0.00000
     10       7.7682      0.00000
     11       8.2370      0.00000
     12       8.7465      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0714      1.00000
      2      -4.0029      1.00000
      3      -0.9304      1.00000
      4       0.0934      1.00000
      5       2.0645     -0.03454
      6       2.7078     -0.00000
      7       3.5546     -0.00000
      8       4.7429     -0.00000
      9       5.5708     -0.00000
     10       7.3083      0.00000
     11       7.8807      0.00000
     12       8.8451      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0714      1.00000
      2      -4.0029      1.00000
      3      -0.9304      1.00000
      4       0.0934      1.00000
      5       2.0645     -0.03454
      6       2.7078     -0.00000
      7       3.5546     -0.00000
      8       4.7429     -0.00000
      9       5.5708     -0.00000
     10       7.3083      0.00000
     11       7.8807      0.00000
     12       8.8451      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0714      1.00000
      2      -4.0029      1.00000
      3      -0.9304      1.00000
      4       0.0934      1.00000
      5       2.0645     -0.03454
      6       2.7078     -0.00000
      7       3.5546     -0.00000
      8       4.7429     -0.00000
      9       5.5708     -0.00000
     10       7.3083      0.00000
     11       7.8807      0.00000
     12       8.8451      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0714      1.00000
      2      -4.0029      1.00000
      3      -0.9304      1.00000
      4       0.0934      1.00000
      5       2.0645     -0.03454
      6       2.7078     -0.00000
      7       3.5546     -0.00000
      8       4.7429     -0.00000
      9       5.5708     -0.00000
     10       7.3083      0.00000
     11       7.8807      0.00000
     12       8.8451      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0714      1.00000
      2      -4.0029      1.00000
      3      -0.9304      1.00000
      4       0.0934      1.00000
      5       2.0645     -0.03454
      6       2.7078     -0.00000
      7       3.5546     -0.00000
      8       4.7429     -0.00000
      9       5.5708     -0.00000
     10       7.3083      0.00000
     11       7.8807      0.00000
     12       8.8451      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0714      1.00000
      2      -4.0029      1.00000
      3      -0.9304      1.00000
      4       0.0934      1.00000
      5       2.0645     -0.03454
      6       2.7078     -0.00000
      7       3.5546     -0.00000
      8       4.7429     -0.00000
      9       5.5708     -0.00000
     10       7.3083      0.00000
     11       7.8807      0.00000
     12       8.8451      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.3655      1.00000
      2      -3.3297      1.00000
      3      -1.6262      1.00000
      4      -0.9301      1.00000
      5       1.7900      0.67748
      6       1.8861      0.28922
      7       3.0950     -0.00000
      8       4.7830     -0.00000
      9       5.8412     -0.00000
     10       5.8750     -0.00000
     11       7.6855      0.00000
     12       9.3063      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3655      1.00000
      2      -3.3297      1.00000
      3      -1.6262      1.00000
      4      -0.9301      1.00000
      5       1.7900      0.67747
      6       1.8861      0.28923
      7       3.0950     -0.00000
      8       4.7830     -0.00000
      9       5.8412     -0.00000
     10       5.8750     -0.00000
     11       7.6855      0.00000
     12       9.3063      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3655      1.00000
      2      -3.3297      1.00000
      3      -1.6262      1.00000
      4      -0.9301      1.00000
      5       1.7900      0.67749
      6       1.8861      0.28923
      7       3.0950     -0.00000
      8       4.7830     -0.00000
      9       5.8412     -0.00000
     10       5.8750     -0.00000
     11       7.6855      0.00000
     12       9.3063      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.6411      1.00000
      2      -1.6325      1.00000
      3      -0.6854      1.00000
      4      -0.6757      1.00000
      5       1.1427      1.00001
      6       1.1789      1.00002
      7       2.5557     -0.00000
      8       4.5851     -0.00000
      9       4.9910     -0.00000
     10       5.6286     -0.00000
     11       7.9766      0.00000
     12       8.1822      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.6411      1.00000
      2      -1.6325      1.00000
      3      -0.6854      1.00000
      4      -0.6757      1.00000
      5       1.1427      1.00001
      6       1.1789      1.00002
      7       2.5557     -0.00000
      8       4.5851     -0.00000
      9       4.9910     -0.00000
     10       5.6286     -0.00000
     11       7.9766      0.00000
     12       8.1822      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.6411      1.00000
      2      -1.6325      1.00000
      3      -0.6854      1.00000
      4      -0.6757      1.00000
      5       1.1427      1.00001
      6       1.1789      1.00002
      7       2.5557     -0.00000
      8       4.5851     -0.00000
      9       4.9910     -0.00000
     10       5.6286     -0.00000
     11       7.9766      0.00000
     12       8.1822      0.00000
 Fermi energy:         1.8350497614

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8122      1.00000
      2      -9.7714      1.00000
      3      -6.5557      1.00000
      4      -2.3989      1.00000
      5       2.3472     -0.00088
      6       4.8795     -0.00000
      7       5.2319     -0.00000
      8       9.1010      0.00000
      9       9.4249      0.00000
     10      14.9698      0.00000
     11      14.9708      0.00000
     12      15.0939      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5116      1.00000
      2      -9.4693      1.00000
      3      -6.2503      1.00000
      4      -2.1018      1.00000
      5       2.6027     -0.00000
      6       5.1254     -0.00000
      7       5.4761     -0.00000
      8       9.2992      0.00000
      9       9.6474      0.00000
     10      11.4227      0.00000
     11      12.9064      0.00000
     12      12.9962      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5116      1.00000
      2      -9.4693      1.00000
      3      -6.2503      1.00000
      4      -2.1018      1.00000
      5       2.6027     -0.00000
      6       5.1254     -0.00000
      7       5.4761     -0.00000
      8       9.2992      0.00000
      9       9.6474      0.00000
     10      11.4227      0.00000
     11      12.9064      0.00000
     12      12.9962      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5116      1.00000
      2      -9.4693      1.00000
      3      -6.2503      1.00000
      4      -2.1018      1.00000
      5       2.6027     -0.00000
      6       5.1254     -0.00000
      7       5.4761     -0.00000
      8       9.2992      0.00000
      9       9.6474      0.00000
     10      11.4227      0.00000
     11      12.9064      0.00000
     12      12.9962      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6090      1.00000
      2      -8.5614      1.00000
      3      -5.3318      1.00000
      4      -1.2055      1.00000
      5       3.3515     -0.00000
      6       5.8057     -0.00000
      7       6.1800     -0.00000
      8       7.2282     -0.00000
      9       8.8344      0.00000
     10      10.0156      0.00000
     11      10.4606      0.00000
     12      11.3780      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6090      1.00000
      2      -8.5614      1.00000
      3      -5.3318      1.00000
      4      -1.2055      1.00000
      5       3.3515     -0.00000
      6       5.8057     -0.00000
      7       6.1800     -0.00000
      8       7.2282     -0.00000
      9       8.8344      0.00000
     10      10.0156      0.00000
     11      10.4753      0.00000
     12      11.3780      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6090      1.00000
      2      -8.5614      1.00000
      3      -5.3318      1.00000
      4      -1.2055      1.00000
      5       3.3515     -0.00000
      6       5.8057     -0.00000
      7       6.1800     -0.00000
      8       7.2282     -0.00000
      9       8.8344      0.00000
     10      10.0156      0.00000
     11      10.4615      0.00000
     12      11.3780      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1021      1.00000
      2      -7.0435      1.00000
      3      -3.8009      1.00000
      4       0.2595      1.00000
      5       2.9046     -0.00000
      6       4.6037     -0.00000
      7       5.1185     -0.00000
      8       7.0999     -0.00000
      9       7.4654      0.00000
     10       7.8419      0.00000
     11      10.2085      0.00000
     12      10.9836      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1021      1.00000
      2      -7.0435      1.00000
      3      -3.8009      1.00000
      4       0.2595      1.00000
      5       2.9046     -0.00000
      6       4.6037     -0.00000
      7       5.1185     -0.00000
      8       7.0999     -0.00000
      9       7.4654      0.00000
     10       7.8419      0.00000
     11      10.2085      0.00000
     12      10.9836      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1021      1.00000
      2      -7.0435      1.00000
      3      -3.8009      1.00000
      4       0.2595      1.00000
      5       2.9046     -0.00000
      6       4.6037     -0.00000
      7       5.1185     -0.00000
      8       7.0999     -0.00000
      9       7.4654      0.00000
     10       7.8419      0.00000
     11      10.2085      0.00000
     12      10.9836      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9861      1.00000
      2      -4.9161      1.00000
      3      -1.8069      1.00000
      4      -0.8079      1.00000
      5       1.2405      1.00011
      6       2.4828     -0.00002
      7       4.3578     -0.00000
      8       6.4427     -0.00000
      9       7.9722      0.00000
     10       8.8599      0.00000
     11       9.1865      0.00000
     12       9.5018      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9861      1.00000
      2      -4.9161      1.00000
      3      -1.8069      1.00000
      4      -0.8079      1.00000
      5       1.2405      1.00011
      6       2.4828     -0.00002
      7       4.3578     -0.00000
      8       6.4427     -0.00000
      9       7.9722      0.00000
     10       8.8599      0.00000
     11       9.1957      0.00000
     12       9.5018      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9861      1.00000
      2      -4.9161      1.00000
      3      -1.8069      1.00000
      4      -0.8079      1.00000
      5       1.2405      1.00011
      6       2.4828     -0.00002
      7       4.3578     -0.00000
      8       6.4427     -0.00000
      9       7.9722      0.00000
     10       8.8599      0.00000
     11       9.1868      0.00000
     12       9.5018      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2751      1.00000
      2      -4.2571      1.00000
      3      -2.5078      1.00000
      4      -1.8413      1.00000
      5       0.9966      1.00000
      6       1.4285      1.00724
      7       4.9663     -0.00000
      8       4.9921     -0.00000
      9       8.6539      0.00000
     10       8.7786      0.00000
     11       9.2655      0.00000
     12      10.9072      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2751      1.00000
      2      -4.2571      1.00000
      3      -2.5078      1.00000
      4      -1.8413      1.00000
      5       0.9966      1.00000
      6       1.4285      1.00724
      7       4.9663     -0.00000
      8       4.9921     -0.00000
      9       8.6540      0.00000
     10       8.7786      0.00000
     11       9.2655      0.00000
     12      10.9072      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2751      1.00000
      2      -4.2571      1.00000
      3      -2.5078      1.00000
      4      -1.8413      1.00000
      5       0.9966      1.00000
      6       1.4285      1.00724
      7       4.9663     -0.00000
      8       4.9921     -0.00000
      9       8.6539      0.00000
     10       8.7786      0.00000
     11       9.2655      0.00000
     12      10.9072      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9100      1.00000
      2      -8.8643      1.00000
      3      -5.6382      1.00000
      4      -1.5046      1.00000
      5       3.1078     -0.00000
      6       5.6060     -0.00000
      7       5.9588     -0.00000
      8       9.1220      0.00000
      9       9.4012      0.00000
     10      10.0616      0.00000
     11      10.1930      0.00000
     12      10.8449      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9100      1.00000
      2      -8.8643      1.00000
      3      -5.6382      1.00000
      4      -1.5046      1.00000
      5       3.1078     -0.00000
      6       5.6060     -0.00000
      7       5.9588     -0.00000
      8       9.1220      0.00000
      9       9.4012      0.00000
     10      10.0616      0.00000
     11      10.1930      0.00000
     12      10.8449      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9100      1.00000
      2      -8.8643      1.00000
      3      -5.6382      1.00000
      4      -1.5046      1.00000
      5       3.1078     -0.00000
      6       5.6060     -0.00000
      7       5.9588     -0.00000
      8       9.1220      0.00000
      9       9.4012      0.00000
     10      10.0616      0.00000
     11      10.1930      0.00000
     12      10.8449      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7051      1.00000
      2      -7.6511      1.00000
      3      -4.4118      1.00000
      4      -0.3121      1.00000
      5       4.0056     -0.00000
      6       5.2509     -0.00000
      7       6.6297     -0.00000
      8       6.9809     -0.00000
      9       7.0646     -0.00000
     10       7.9273      0.00000
     11       9.4895      0.00000
     12       9.8758      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7051      1.00000
      2      -7.6511      1.00000
      3      -4.4118      1.00000
      4      -0.3121      1.00000
      5       4.0056     -0.00000
      6       5.2509     -0.00000
      7       6.6297     -0.00000
      8       6.9809     -0.00000
      9       7.0646     -0.00000
     10       7.9273      0.00000
     11       9.4895      0.00000
     12       9.8758      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7051      1.00000
      2      -7.6511      1.00000
      3      -4.4118      1.00000
      4      -0.3121      1.00000
      5       4.0056     -0.00000
      6       5.2509     -0.00000
      7       6.6297     -0.00000
      8       6.9809     -0.00000
      9       7.0646     -0.00000
     10       7.9273      0.00000
     11       9.4895      0.00000
     12       9.8758      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.7051      1.00000
      2      -7.6511      1.00000
      3      -4.4118      1.00000
      4      -0.3121      1.00000
      5       4.0056     -0.00000
      6       5.2509     -0.00000
      7       6.6297     -0.00000
      8       6.9809     -0.00000
      9       7.0646     -0.00000
     10       7.9273      0.00000
     11       9.4895      0.00000
     12       9.8758      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7051      1.00000
      2      -7.6511      1.00000
      3      -4.4118      1.00000
      4      -0.3121      1.00000
      5       4.0056     -0.00000
      6       5.2509     -0.00000
      7       6.6297     -0.00000
      8       6.9809     -0.00000
      9       7.0646     -0.00000
     10       7.9273      0.00000
     11       9.4895      0.00000
     12       9.8758      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7051      1.00000
      2      -7.6511      1.00000
      3      -4.4118      1.00000
      4      -0.3121      1.00000
      5       4.0056     -0.00000
      6       5.2509     -0.00000
      7       6.6297     -0.00000
      8       6.9809     -0.00000
      9       7.0646     -0.00000
     10       7.9273      0.00000
     11       9.4895      0.00000
     12       9.8758      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8928      1.00000
      2      -5.8260      1.00000
      3      -2.5925      1.00000
      4       0.9095      1.00000
      5       1.7817      0.71590
      6       3.2595     -0.00000
      7       5.6579     -0.00000
      8       6.1022     -0.00000
      9       6.9475     -0.00000
     10       8.2480      0.00000
     11       8.4452      0.00000
     12       8.7468      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8928      1.00000
      2      -5.8260      1.00000
      3      -2.5925      1.00000
      4       0.9095      1.00000
      5       1.7817      0.71592
      6       3.2595     -0.00000
      7       5.6579     -0.00000
      8       6.1022     -0.00000
      9       6.9475     -0.00000
     10       8.2480      0.00000
     11       8.4452      0.00000
     12       8.7468      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8928      1.00000
      2      -5.8260      1.00000
      3      -2.5925      1.00000
      4       0.9095      1.00000
      5       1.7817      0.71590
      6       3.2595     -0.00000
      7       5.6579     -0.00000
      8       6.1022     -0.00000
      9       6.9475     -0.00000
     10       8.2480      0.00000
     11       8.4452      0.00000
     12       8.7468      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8928      1.00000
      2      -5.8260      1.00000
      3      -2.5925      1.00000
      4       0.9095      1.00000
      5       1.7817      0.71590
      6       3.2595     -0.00000
      7       5.6579     -0.00000
      8       6.1022     -0.00000
      9       6.9475     -0.00000
     10       8.2480      0.00000
     11       8.4452      0.00000
     12       8.7468      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8928      1.00000
      2      -5.8260      1.00000
      3      -2.5925      1.00000
      4       0.9095      1.00000
      5       1.7817      0.71590
      6       3.2595     -0.00000
      7       5.6579     -0.00000
      8       6.1022     -0.00000
      9       6.9475     -0.00000
     10       8.2480      0.00000
     11       8.4452      0.00000
     12       8.7468      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8928      1.00000
      2      -5.8260      1.00000
      3      -2.5925      1.00000
      4       0.9095      1.00000
      5       1.7817      0.71592
      6       3.2595     -0.00000
      7       5.6579     -0.00000
      8       6.1022     -0.00000
      9       6.9475     -0.00000
     10       8.2480      0.00000
     11       8.4452      0.00000
     12       8.7468      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4695      1.00000
      2      -3.4141      1.00000
      3      -2.4772      1.00000
      4      -0.5950      1.00000
      5       0.2918      1.00000
      6       2.8838     -0.00000
      7       3.9056     -0.00000
      8       6.1525     -0.00000
      9       6.5620     -0.00000
     10       7.9050      0.00000
     11       8.3510      0.00000
     12      10.1548      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4695      1.00000
      2      -3.4141      1.00000
      3      -2.4772      1.00000
      4      -0.5950      1.00000
      5       0.2918      1.00000
      6       2.8838     -0.00000
      7       3.9056     -0.00000
      8       6.1525     -0.00000
      9       6.5620     -0.00000
     10       7.9050      0.00000
     11       8.3510      0.00000
     12      10.1548      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4695      1.00000
      2      -3.4141      1.00000
      3      -2.4772      1.00000
      4      -0.5950      1.00000
      5       0.2918      1.00000
      6       2.8838     -0.00000
      7       3.9056     -0.00000
      8       6.1525     -0.00000
      9       6.5620     -0.00000
     10       7.9050      0.00000
     11       8.3510      0.00000
     12      10.1548      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4695      1.00000
      2      -3.4141      1.00000
      3      -2.4772      1.00000
      4      -0.5950      1.00000
      5       0.2918      1.00000
      6       2.8838     -0.00000
      7       3.9056     -0.00000
      8       6.1525     -0.00000
      9       6.5620     -0.00000
     10       7.9050      0.00000
     11       8.3510      0.00000
     12      10.1548      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4695      1.00000
      2      -3.4141      1.00000
      3      -2.4772      1.00000
      4      -0.5950      1.00000
      5       0.2918      1.00000
      6       2.8838     -0.00000
      7       3.9056     -0.00000
      8       6.1525     -0.00000
      9       6.5620     -0.00000
     10       7.9050      0.00000
     11       8.3510      0.00000
     12      10.1548      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4695      1.00000
      2      -3.4141      1.00000
      3      -2.4772      1.00000
      4      -0.5950      1.00000
      5       0.2918      1.00000
      6       2.8838     -0.00000
      7       3.9056     -0.00000
      8       6.1525     -0.00000
      9       6.5620     -0.00000
     10       7.9050      0.00000
     11       8.3510      0.00000
     12      10.1548      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1943      1.00000
      2      -6.1297      1.00000
      3      -2.8866      1.00000
      4       1.1157      1.00000
      5       3.6989     -0.00000
      6       3.7913     -0.00000
      7       5.3798     -0.00000
      8       5.4686     -0.00000
      9       6.3392     -0.00000
     10       7.7683      0.00000
     11       8.2094      0.00000
     12       8.8231      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.1943      1.00000
      2      -6.1297      1.00000
      3      -2.8866      1.00000
      4       1.1157      1.00000
      5       3.6989     -0.00000
      6       3.7913     -0.00000
      7       5.3798     -0.00000
      8       5.4686     -0.00000
      9       6.3392     -0.00000
     10       7.7684      0.00000
     11       8.2110      0.00000
     12       8.8149      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1943      1.00000
      2      -6.1297      1.00000
      3      -2.8866      1.00000
      4       1.1157      1.00000
      5       3.6989     -0.00000
      6       3.7913     -0.00000
      7       5.3798     -0.00000
      8       5.4686     -0.00000
      9       6.3392     -0.00000
     10       7.7684      0.00000
     11       8.2090      0.00000
     12       8.8425      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0712      1.00000
      2      -4.0027      1.00000
      3      -0.9300      1.00000
      4       0.0937      1.00000
      5       2.0648     -0.03457
      6       2.7080     -0.00000
      7       3.5550     -0.00000
      8       4.7431     -0.00000
      9       5.5711     -0.00000
     10       7.3084      0.00000
     11       7.8809      0.00000
     12       8.8453      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0712      1.00000
      2      -4.0027      1.00000
      3      -0.9300      1.00000
      4       0.0937      1.00000
      5       2.0648     -0.03457
      6       2.7080     -0.00000
      7       3.5550     -0.00000
      8       4.7431     -0.00000
      9       5.5711     -0.00000
     10       7.3084      0.00000
     11       7.8809      0.00000
     12       8.8453      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0712      1.00000
      2      -4.0027      1.00000
      3      -0.9300      1.00000
      4       0.0937      1.00000
      5       2.0648     -0.03457
      6       2.7080     -0.00000
      7       3.5550     -0.00000
      8       4.7431     -0.00000
      9       5.5711     -0.00000
     10       7.3084      0.00000
     11       7.8809      0.00000
     12       8.8453      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0712      1.00000
      2      -4.0027      1.00000
      3      -0.9300      1.00000
      4       0.0937      1.00000
      5       2.0648     -0.03457
      6       2.7080     -0.00000
      7       3.5550     -0.00000
      8       4.7431     -0.00000
      9       5.5711     -0.00000
     10       7.3084      0.00000
     11       7.8809      0.00000
     12       8.8453      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0712      1.00000
      2      -4.0027      1.00000
      3      -0.9300      1.00000
      4       0.0937      1.00000
      5       2.0648     -0.03457
      6       2.7080     -0.00000
      7       3.5550     -0.00000
      8       4.7431     -0.00000
      9       5.5711     -0.00000
     10       7.3084      0.00000
     11       7.8809      0.00000
     12       8.8453      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0712      1.00000
      2      -4.0027      1.00000
      3      -0.9300      1.00000
      4       0.0937      1.00000
      5       2.0648     -0.03457
      6       2.7080     -0.00000
      7       3.5550     -0.00000
      8       4.7431     -0.00000
      9       5.5711     -0.00000
     10       7.3084      0.00000
     11       7.8809      0.00000
     12       8.8453      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.3653      1.00000
      2      -3.3295      1.00000
      3      -1.6260      1.00000
      4      -0.9299      1.00000
      5       1.7904      0.67603
      6       1.8864      0.28816
      7       3.0952     -0.00000
      8       4.7833     -0.00000
      9       5.8415     -0.00000
     10       5.8752     -0.00000
     11       7.6858      0.00000
     12       9.3065      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3653      1.00000
      2      -3.3295      1.00000
      3      -1.6260      1.00000
      4      -0.9299      1.00000
      5       1.7904      0.67604
      6       1.8864      0.28816
      7       3.0952     -0.00000
      8       4.7833     -0.00000
      9       5.8415     -0.00000
     10       5.8752     -0.00000
     11       7.6858      0.00000
     12       9.3065      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3653      1.00000
      2      -3.3295      1.00000
      3      -1.6260      1.00000
      4      -0.9299      1.00000
      5       1.7904      0.67602
      6       1.8864      0.28815
      7       3.0952     -0.00000
      8       4.7833     -0.00000
      9       5.8415     -0.00000
     10       5.8752     -0.00000
     11       7.6858      0.00000
     12       9.3065      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.6409      1.00000
      2      -1.6323      1.00000
      3      -0.6851      1.00000
      4      -0.6754      1.00000
      5       1.1429      1.00001
      6       1.1791      1.00002
      7       2.5560     -0.00000
      8       4.5855     -0.00000
      9       4.9912     -0.00000
     10       5.6289     -0.00000
     11       7.9768      0.00000
     12       8.1825      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.6409      1.00000
      2      -1.6323      1.00000
      3      -0.6851      1.00000
      4      -0.6754      1.00000
      5       1.1429      1.00001
      6       1.1791      1.00002
      7       2.5560     -0.00000
      8       4.5855     -0.00000
      9       4.9912     -0.00000
     10       5.6289     -0.00000
     11       7.9768      0.00000
     12       8.1825      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.6409      1.00000
      2      -1.6323      1.00000
      3      -0.6851      1.00000
      4      -0.6754      1.00000
      5       1.1429      1.00001
      6       1.1791      1.00002
      7       2.5560     -0.00000
      8       4.5855     -0.00000
      9       4.9912     -0.00000
     10       5.6289     -0.00000
     11       7.9768      0.00000
     12       8.1825      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.114  13.853  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.853  23.645  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.473  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.794   0.000   0.000
 -0.006  -0.010   0.000   5.473  -0.000   0.000  15.801  -0.000
 -0.000  -0.000   0.000  -0.000   5.470   0.000  -0.000  15.794
 pseudopotential strength for first ion, spin component:           2
  8.114  13.853  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.853  23.645  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.473  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.794   0.000   0.000
 -0.006  -0.010   0.000   5.473  -0.000   0.000  15.801  -0.000
  0.000   0.000   0.000  -0.000   5.470   0.000  -0.000  15.794
 total augmentation occupancy for first ion, spin component:           1
115.147 -61.507  -0.000  -0.285   0.000   0.000   0.008  -0.000
-61.507  32.855   0.000   0.142  -0.000  -0.000  -0.003   0.000
 -0.000   0.000   2.091  -0.000  -0.000  -0.324   0.000   0.000
 -0.285   0.142  -0.000   1.736   0.000   0.000  -0.266   0.000
  0.000  -0.000  -0.000   0.000   2.091   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
  0.008  -0.003   0.000  -0.266  -0.000  -0.000   0.041  -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
  0.003  -0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     71.3146: real time     71.7838
    FORNL :  cpu time      0.2678: real time      0.2710
    FORCOR:  cpu time      1.7790: real time      1.7882
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.327E-05 0.683E-05 0.119E+03   -.876E-13 -.525E-13 -.119E+03   -.392E-05 -.637E-05 -.949E+00
   -.665E-06 0.618E-06 -.229E+00   0.126E-12 0.793E-13 0.198E+00   -.561E-06 -.106E-05 0.693E-01
   -.156E-05 0.770E-06 -.119E+03   -.442E-13 -.272E-13 0.118E+03   0.112E-05 -.524E-07 0.868E+00
 -----------------------------------------------------------------------------------------------
   0.602E-06 0.832E-05 0.579E-02   -.554E-14 -.486E-15 0.142E-13   -.336E-05 -.748E-05 -.122E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000         0.000000      0.000000     -0.047422
      2.85746      1.64976      2.34901        -0.000001     -0.000001      0.037983
      0.00000      0.00000      4.71259         0.000000      0.000000      0.009439
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000001     -0.006870


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.05966176 eV

  energy  without entropy=       -8.05176356  energy(sigma->0) =       -8.05702902
 
 d Force = 0.8849232E-03[ 0.561E-03, 0.121E-02]  d Energy = 0.9140269E-03-0.291E-04
 d Force = 0.2340051E+01[ 0.234E+01, 0.234E+01]  d Ewald  = 0.2340052E+01-0.859E-06


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


    POTLOK:  cpu time      1.7776: real time      1.7869


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.739E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.0957
 eigenvalue spectrum of G is 13.0957


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


    WAVPRE:  cpu time      0.0047: real time      0.0417
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0353: real time      0.0355
    POTLOK:  cpu time      1.7805: real time      1.7905
    EDDIAG:  cpu time    109.3869: real time    110.1580
    CHARGE:  cpu time      0.1203: real time      0.1213
 writing wavefunctions
     LOOP+:  cpu time   1746.1459: real time   1759.0013


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


    POTLOK:  cpu time      0.5556: real time      0.5599
    SETDIJ:  cpu time      1.2338: real time      1.2385
    TRIAL :  cpu time    109.7569: real time    110.5535
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1209: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.6735: real time    112.4809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9596929E-03  (-0.5257101E-03)
 number of electron       9.0000000 magnetization       0.0003790
 augmentation part       -0.0020548 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.73024632
  -Hartree energ DENC   =      -321.73123295
  -exchange      EXHF   =        19.61260112
  -V(xc)+E(xc)   XCENC  =       -50.26371049
  PAW double counting   =     61101.49021115   -61040.91020220
  entropy T*S    EENTRO =        -0.00780416
  eigenvalues    EBANDS =       -32.20467665
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05869650 eV

  energy without entropy =       -8.05089234  energy(sigma->0) =       -8.05609511
  exchange ACFDT corr.  =        -0.00874007  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5579
    SETDIJ:  cpu time      1.2302: real time      1.2353
    TRIAL :  cpu time    109.7234: real time    110.5145
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1207: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time    111.6306: real time    112.4321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4372041E-03  (-0.4638016E-03)
 number of electron       9.0000000 magnetization       0.0003815
 augmentation part       -0.0020510 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.73024632
  -Hartree energ DENC   =      -321.60892448
  -exchange      EXHF   =        19.61137242
  -V(xc)+E(xc)   XCENC  =       -50.26414950
  PAW double counting   =     61102.49747752   -61041.91742444
  entropy T*S    EENTRO =        -0.00777946
  eigenvalues    EBANDS =       -32.32582360
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05913370 eV

  energy without entropy =       -8.05135424  energy(sigma->0) =       -8.05654055
  exchange ACFDT corr.  =        -0.00875259  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5585
    SETDIJ:  cpu time      1.2308: real time      1.2357
    TRIAL :  cpu time    109.8314: real time    110.6233
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1204: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time    111.7393: real time    112.5415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3596351E-03  (-0.2747862E-03)
 number of electron       9.0000000 magnetization       0.0003852
 augmentation part       -0.0020475 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.73024632
  -Hartree energ DENC   =      -321.48754837
  -exchange      EXHF   =        19.61007535
  -V(xc)+E(xc)   XCENC  =       -50.26461563
  PAW double counting   =     61108.21594355   -61047.63594413
  entropy T*S    EENTRO =        -0.00776835
  eigenvalues    EBANDS =       -32.44576719
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05949334 eV

  energy without entropy =       -8.05172499  energy(sigma->0) =       -8.05690389
  exchange ACFDT corr.  =        -0.00871905  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5584
    SETDIJ:  cpu time      1.2325: real time      1.2373
    TRIAL :  cpu time    109.5526: real time    110.3438
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1203: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time    111.4624: real time    112.2637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2073001E-03  (-0.1417657E-03)
 number of electron       9.0000000 magnetization       0.0003899
 augmentation part       -0.0020444 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.73024632
  -Hartree energ DENC   =      -321.43354114
  -exchange      EXHF   =        19.60937054
  -V(xc)+E(xc)   XCENC  =       -50.26488995
  PAW double counting   =     61117.88962504   -61057.30964457
  entropy T*S    EENTRO =        -0.00776997
  eigenvalues    EBANDS =       -32.49899475
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05970064 eV

  energy without entropy =       -8.05193066  energy(sigma->0) =       -8.05711065
  exchange ACFDT corr.  =        -0.00870277  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5584
    SETDIJ:  cpu time      1.2333: real time      1.2382
    TRIAL :  cpu time    109.5050: real time    110.2920
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1210: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time    111.4166: real time    112.2139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1043564E-03  (-0.6849908E-04)
 number of electron       9.0000000 magnetization       0.0003953
 augmentation part       -0.0020411 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.73024632
  -Hartree energ DENC   =      -321.44261136
  -exchange      EXHF   =        19.60928941
  -V(xc)+E(xc)   XCENC  =       -50.26495423
  PAW double counting   =     61131.05522263   -61070.47529046
  entropy T*S    EENTRO =        -0.00777665
  eigenvalues    EBANDS =       -32.48983355
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05980499 eV

  energy without entropy =       -8.05202834  energy(sigma->0) =       -8.05721278
  exchange ACFDT corr.  =        -0.00870225  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5534: real time      0.5577
    SETDIJ:  cpu time      1.2339: real time      1.2389
    TRIAL :  cpu time    109.5873: real time    110.3821
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1206: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time    111.4982: real time    112.3033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5006631E-04  (-0.3315376E-04)
 number of electron       9.0000000 magnetization       0.0004010
 augmentation part       -0.0020374 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.73024632
  -Hartree energ DENC   =      -321.47676532
  -exchange      EXHF   =        19.60954918
  -V(xc)+E(xc)   XCENC  =       -50.26489356
  PAW double counting   =     61146.00769846   -61085.42780669
  entropy T*S    EENTRO =        -0.00778156
  eigenvalues    EBANDS =       -32.45600302
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05985506 eV

  energy without entropy =       -8.05207350  energy(sigma->0) =       -8.05726120
  exchange ACFDT corr.  =        -0.00870757  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5542: real time      0.5584
    SETDIJ:  cpu time      1.2358: real time      1.2407
    TRIAL :  cpu time    109.7762: real time    110.5649
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1210: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.6901: real time    112.4890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2459879E-04  (-0.1815778E-04)
 number of electron       9.0000000 magnetization       0.0004068
 augmentation part       -0.0020333 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.73024632
  -Hartree energ DENC   =      -321.50402867
  -exchange      EXHF   =        19.60985317
  -V(xc)+E(xc)   XCENC  =       -50.26480581
  PAW double counting   =     61160.89926691   -61100.31942721
  entropy T*S    EENTRO =        -0.00778223
  eigenvalues    EBANDS =       -32.42909903
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05987966 eV

  energy without entropy =       -8.05209743  energy(sigma->0) =       -8.05728558
  exchange ACFDT corr.  =        -0.00871034  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5544: real time      0.5587
    SETDIJ:  cpu time      1.2188: real time      1.2238
    TRIAL :  cpu time    109.7430: real time    110.5341
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1208: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time    111.6397: real time    112.4411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1463552E-04  (-0.1226456E-04)
 number of electron       9.0000000 magnetization       0.0004127
 augmentation part       -0.0020290 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.73024632
  -Hartree energ DENC   =      -321.51383131
  -exchange      EXHF   =        19.61004838
  -V(xc)+E(xc)   XCENC  =       -50.26475094
  PAW double counting   =     61174.38530330   -61113.80551008
  entropy T*S    EENTRO =        -0.00777974
  eigenvalues    EBANDS =       -32.41951395
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05989429 eV

  energy without entropy =       -8.05211456  energy(sigma->0) =       -8.05730105
  exchange ACFDT corr.  =        -0.00870779  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5543: real time      0.5585
    SETDIJ:  cpu time      1.2348: real time      1.2398
    TRIAL :  cpu time    109.7498: real time    110.5431
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1210: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time    111.6627: real time    112.4661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007117E-04  (-0.7419887E-05)
 number of electron       9.0000000 magnetization       0.0004187
 augmentation part       -0.0020246 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.73024632
  -Hartree energ DENC   =      -321.51067661
  -exchange      EXHF   =        19.61011688
  -V(xc)+E(xc)   XCENC  =       -50.26473839
  PAW double counting   =     61185.99387314   -61125.41405462
  entropy T*S    EENTRO =        -0.00777637
  eigenvalues    EBANDS =       -32.42278757
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05990436 eV

  energy without entropy =       -8.05212799  energy(sigma->0) =       -8.05731224
  exchange ACFDT corr.  =        -0.00870159  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5539: real time      0.5581
    SETDIJ:  cpu time      1.2353: real time      1.2403
    TRIAL :  cpu time    109.7910: real time    110.5903
    CORREC:  cpu time      0.0022: real time      0.0023
    EDDIAG:  cpu time    109.4926: real time    110.2838
    CHARGE:  cpu time      0.1207: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time    221.1965: real time    222.7973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5937931E-05  (-0.4050839E-05)
 number of electron       9.0000000 magnetization       0.0004248
 augmentation part       -0.0020202 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       154.73024632
  -Hartree energ DENC   =      -321.50359363
  -exchange      EXHF   =        19.61009752
  -V(xc)+E(xc)   XCENC  =       -50.26475067
  PAW double counting   =     61196.21352776   -61135.63368144
  entropy T*S    EENTRO =        -0.00777369
  eigenvalues    EBANDS =       -32.42989251
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05991030 eV

  energy without entropy =       -8.05213661  energy(sigma->0) =       -8.05731907
  exchange ACFDT corr.  =        -0.00869474  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1049


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2920       2 -71.1820       3 -71.3010
 
 
 
 E-fermi :   1.8381     XC(G=0):  -4.4060     alpha+bet : -7.1006

 Fermi energy:         1.8381335196

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7967      1.00000
      2      -9.7628      1.00000
      3      -6.5588      1.00000
      4      -2.3971      1.00000
      5       2.3394     -0.00112
      6       4.8749     -0.00000
      7       5.2287     -0.00000
      8       9.0948      0.00000
      9       9.4262      0.00000
     10      14.9850      0.00000
     11      14.9853      0.00000
     12      15.1089      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4961      1.00000
      2      -9.4607      1.00000
      3      -6.2534      1.00000
      4      -2.0999      1.00000
      5       2.5949     -0.00000
      6       5.1208     -0.00000
      7       5.4730     -0.00000
      8       9.2937      0.00000
      9       9.6488      0.00000
     10      11.4364      0.00000
     11      12.9146      0.00000
     12      13.0114      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4961      1.00000
      2      -9.4607      1.00000
      3      -6.2534      1.00000
      4      -2.0999      1.00000
      5       2.5949     -0.00000
      6       5.1208     -0.00000
      7       5.4730     -0.00000
      8       9.2937      0.00000
      9       9.6488      0.00000
     10      11.4364      0.00000
     11      12.9146      0.00000
     12      13.0114      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4961      1.00000
      2      -9.4607      1.00000
      3      -6.2534      1.00000
      4      -2.0999      1.00000
      5       2.5949     -0.00000
      6       5.1208     -0.00000
      7       5.4730     -0.00000
      8       9.2937      0.00000
      9       9.6488      0.00000
     10      11.4364      0.00000
     11      12.9146      0.00000
     12      13.0114      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5935      1.00000
      2      -8.5528      1.00000
      3      -5.3351      1.00000
      4      -1.2036      1.00000
      5       3.3443     -0.00000
      6       5.8024     -0.00000
      7       6.1777     -0.00000
      8       7.2410     -0.00000
      9       8.8420      0.00000
     10      10.0102      0.00000
     11      10.4556      0.00000
     12      11.3932      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5935      1.00000
      2      -8.5528      1.00000
      3      -5.3351      1.00000
      4      -1.2036      1.00000
      5       3.3443     -0.00000
      6       5.8024     -0.00000
      7       6.1777     -0.00000
      8       7.2410     -0.00000
      9       8.8420      0.00000
     10      10.0102      0.00000
     11      10.4556      0.00000
     12      11.3932      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5935      1.00000
      2      -8.5528      1.00000
      3      -5.3351      1.00000
      4      -1.2036      1.00000
      5       3.3443     -0.00000
      6       5.8024     -0.00000
      7       6.1777     -0.00000
      8       7.2410     -0.00000
      9       8.8420      0.00000
     10      10.0102      0.00000
     11      10.4556      0.00000
     12      11.3932      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0865      1.00000
      2      -7.0348      1.00000
      3      -3.8045      1.00000
      4       0.2615      1.00000
      5       2.9192     -0.00000
      6       4.6036     -0.00000
      7       5.1202     -0.00000
      8       7.0952     -0.00000
      9       7.4623      0.00000
     10       7.8399      0.00000
     11      10.2239      0.00000
     12      10.9881      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0865      1.00000
      2      -7.0348      1.00000
      3      -3.8045      1.00000
      4       0.2615      1.00000
      5       2.9192     -0.00000
      6       4.6036     -0.00000
      7       5.1202     -0.00000
      8       7.0952     -0.00000
      9       7.4623      0.00000
     10       7.8399      0.00000
     11      10.2239      0.00000
     12      10.9881      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0865      1.00000
      2      -7.0348      1.00000
      3      -3.8045      1.00000
      4       0.2615      1.00000
      5       2.9192     -0.00000
      6       4.6036     -0.00000
      7       5.1202     -0.00000
      8       7.0952     -0.00000
      9       7.4623      0.00000
     10       7.8399      0.00000
     11      10.2239      0.00000
     12      10.9881      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9703      1.00000
      2      -4.9073      1.00000
      3      -1.8072      1.00000
      4      -0.7955      1.00000
      5       1.2484      1.00012
      6       2.4849     -0.00002
      7       4.3541     -0.00000
      8       6.4353     -0.00000
      9       7.9731      0.00000
     10       8.8572      0.00000
     11       9.5173      0.00000
     12      10.9349      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9703      1.00000
      2      -4.9073      1.00000
      3      -1.8072      1.00000
      4      -0.7955      1.00000
      5       1.2484      1.00012
      6       2.4849     -0.00002
      7       4.3541     -0.00000
      8       6.4353     -0.00000
      9       7.9731      0.00000
     10       8.8572      0.00000
     11       9.5173      0.00000
     12      10.5419      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9703      1.00000
      2      -4.9073      1.00000
      3      -1.8072      1.00000
      4      -0.7955      1.00000
      5       1.2484      1.00012
      6       2.4849     -0.00002
      7       4.3541     -0.00000
      8       6.4353     -0.00000
      9       7.9731      0.00000
     10       8.8572      0.00000
     11       9.4441      0.00000
     12       9.5172      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2589      1.00000
      2      -4.2412      1.00000
      3      -2.4973      1.00000
      4      -1.8347      1.00000
      5       0.9909      1.00000
      6       1.4262      1.00655
      7       4.9677     -0.00000
      8       4.9924     -0.00000
      9       8.6457      0.00000
     10       8.7771      0.00000
     11       9.2810      0.00000
     12      10.9162      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2589      1.00000
      2      -4.2412      1.00000
      3      -2.4973      1.00000
      4      -1.8347      1.00000
      5       0.9909      1.00000
      6       1.4262      1.00655
      7       4.9677     -0.00000
      8       4.9924     -0.00000
      9       8.6457      0.00000
     10       8.7771      0.00000
     11       9.2810      0.00000
     12      10.9162      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2589      1.00000
      2      -4.2412      1.00000
      3      -2.4973      1.00000
      4      -1.8347      1.00000
      5       0.9909      1.00000
      6       1.4262      1.00655
      7       4.9677     -0.00000
      8       4.9924     -0.00000
      9       8.6457      0.00000
     10       8.7771      0.00000
     11       9.2810      0.00000
     12      10.9162      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8944      1.00000
      2      -8.8557      1.00000
      3      -5.6415      1.00000
      4      -1.5028      1.00000
      5       3.1002     -0.00000
      6       5.6016     -0.00000
      7       5.9559     -0.00000
      8       9.1325      0.00000
      9       9.4144      0.00000
     10      10.0606      0.00000
     11      10.1941      0.00000
     12      10.8535      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.8944      1.00000
      2      -8.8557      1.00000
      3      -5.6415      1.00000
      4      -1.5028      1.00000
      5       3.1002     -0.00000
      6       5.6016     -0.00000
      7       5.9559     -0.00000
      8       9.1325      0.00000
      9       9.4144      0.00000
     10      10.0606      0.00000
     11      10.1941      0.00000
     12      10.8535      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8944      1.00000
      2      -8.8557      1.00000
      3      -5.6415      1.00000
      4      -1.5028      1.00000
      5       3.1002     -0.00000
      6       5.6016     -0.00000
      7       5.9559     -0.00000
      8       9.1325      0.00000
      9       9.4144      0.00000
     10      10.0606      0.00000
     11      10.1941      0.00000
     12      10.8535      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6895      1.00000
      2      -7.6424      1.00000
      3      -4.4153      1.00000
      4      -0.3103      1.00000
      5       4.0013     -0.00000
      6       5.2625     -0.00000
      7       6.6274     -0.00000
      8       6.9786     -0.00000
      9       7.0725     -0.00000
     10       7.9399      0.00000
     11       9.4940      0.00000
     12       9.8751      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6895      1.00000
      2      -7.6424      1.00000
      3      -4.4153      1.00000
      4      -0.3103      1.00000
      5       4.0013     -0.00000
      6       5.2625     -0.00000
      7       6.6274     -0.00000
      8       6.9786     -0.00000
      9       7.0725     -0.00000
     10       7.9399      0.00000
     11       9.4940      0.00000
     12       9.8751      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6895      1.00000
      2      -7.6424      1.00000
      3      -4.4153      1.00000
      4      -0.3103      1.00000
      5       4.0013     -0.00000
      6       5.2625     -0.00000
      7       6.6274     -0.00000
      8       6.9786     -0.00000
      9       7.0725     -0.00000
     10       7.9399      0.00000
     11       9.4940      0.00000
     12       9.8751      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6895      1.00000
      2      -7.6424      1.00000
      3      -4.4153      1.00000
      4      -0.3103      1.00000
      5       4.0013     -0.00000
      6       5.2625     -0.00000
      7       6.6274     -0.00000
      8       6.9786     -0.00000
      9       7.0725     -0.00000
     10       7.9399      0.00000
     11       9.4940      0.00000
     12       9.8751      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6895      1.00000
      2      -7.6424      1.00000
      3      -4.4153      1.00000
      4      -0.3103      1.00000
      5       4.0013     -0.00000
      6       5.2625     -0.00000
      7       6.6274     -0.00000
      8       6.9786     -0.00000
      9       7.0725     -0.00000
     10       7.9399      0.00000
     11       9.4940      0.00000
     12       9.8751      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6895      1.00000
      2      -7.6424      1.00000
      3      -4.4153      1.00000
      4      -0.3103      1.00000
      5       4.0013     -0.00000
      6       5.2625     -0.00000
      7       6.6274     -0.00000
      8       6.9786     -0.00000
      9       7.0725     -0.00000
     10       7.9399      0.00000
     11       9.4940      0.00000
     12       9.8751      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8770      1.00000
      2      -5.8173      1.00000
      3      -2.5961      1.00000
      4       0.9203      1.00000
      5       1.7881      0.70566
      6       3.2681     -0.00000
      7       5.6538     -0.00000
      8       6.1006     -0.00000
      9       6.9560     -0.00000
     10       8.2454      0.00000
     11       8.4426      0.00000
     12       8.7526      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8770      1.00000
      2      -5.8173      1.00000
      3      -2.5961      1.00000
      4       0.9203      1.00000
      5       1.7881      0.70566
      6       3.2681     -0.00000
      7       5.6538     -0.00000
      8       6.1006     -0.00000
      9       6.9560     -0.00000
     10       8.2454      0.00000
     11       8.4426      0.00000
     12       8.7526      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8770      1.00000
      2      -5.8173      1.00000
      3      -2.5961      1.00000
      4       0.9203      1.00000
      5       1.7881      0.70567
      6       3.2681     -0.00000
      7       5.6538     -0.00000
      8       6.1006     -0.00000
      9       6.9560     -0.00000
     10       8.2454      0.00000
     11       8.4426      0.00000
     12       8.7526      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8770      1.00000
      2      -5.8173      1.00000
      3      -2.5961      1.00000
      4       0.9203      1.00000
      5       1.7881      0.70566
      6       3.2681     -0.00000
      7       5.6538     -0.00000
      8       6.1006     -0.00000
      9       6.9560     -0.00000
     10       8.2454      0.00000
     11       8.4426      0.00000
     12       8.7526      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8770      1.00000
      2      -5.8173      1.00000
      3      -2.5961      1.00000
      4       0.9203      1.00000
      5       1.7881      0.70567
      6       3.2681     -0.00000
      7       5.6538     -0.00000
      8       6.1006     -0.00000
      9       6.9560     -0.00000
     10       8.2454      0.00000
     11       8.4426      0.00000
     12       8.7526      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8770      1.00000
      2      -5.8173      1.00000
      3      -2.5961      1.00000
      4       0.9203      1.00000
      5       1.7881      0.70566
      6       3.2681     -0.00000
      7       5.6538     -0.00000
      8       6.1006     -0.00000
      9       6.9560     -0.00000
     10       8.2454      0.00000
     11       8.4426      0.00000
     12       8.7526      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4536      1.00000
      2      -3.4050      1.00000
      3      -2.4614      1.00000
      4      -0.5911      1.00000
      5       0.2917      1.00000
      6       2.8810     -0.00000
      7       3.9063     -0.00000
      8       6.1643     -0.00000
      9       6.5633     -0.00000
     10       7.9053      0.00000
     11       8.3522      0.00000
     12      10.1496      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4536      1.00000
      2      -3.4050      1.00000
      3      -2.4614      1.00000
      4      -0.5911      1.00000
      5       0.2917      1.00000
      6       2.8810     -0.00000
      7       3.9063     -0.00000
      8       6.1643     -0.00000
      9       6.5633     -0.00000
     10       7.9053      0.00000
     11       8.3522      0.00000
     12      10.1496      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4536      1.00000
      2      -3.4050      1.00000
      3      -2.4614      1.00000
      4      -0.5911      1.00000
      5       0.2917      1.00000
      6       2.8810     -0.00000
      7       3.9063     -0.00000
      8       6.1643     -0.00000
      9       6.5633     -0.00000
     10       7.9053      0.00000
     11       8.3522      0.00000
     12      10.1496      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4536      1.00000
      2      -3.4050      1.00000
      3      -2.4614      1.00000
      4      -0.5911      1.00000
      5       0.2917      1.00000
      6       2.8810     -0.00000
      7       3.9063     -0.00000
      8       6.1643     -0.00000
      9       6.5633     -0.00000
     10       7.9053      0.00000
     11       8.3522      0.00000
     12      10.1496      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4536      1.00000
      2      -3.4050      1.00000
      3      -2.4614      1.00000
      4      -0.5911      1.00000
      5       0.2917      1.00000
      6       2.8810     -0.00000
      7       3.9063     -0.00000
      8       6.1643     -0.00000
      9       6.5633     -0.00000
     10       7.9053      0.00000
     11       8.3522      0.00000
     12      10.1496      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4536      1.00000
      2      -3.4050      1.00000
      3      -2.4614      1.00000
      4      -0.5911      1.00000
      5       0.2917      1.00000
      6       2.8810     -0.00000
      7       3.9063     -0.00000
      8       6.1643     -0.00000
      9       6.5633     -0.00000
     10       7.9053      0.00000
     11       8.3522      0.00000
     12      10.1496      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1786      1.00000
      2      -6.1210      1.00000
      3      -2.8904      1.00000
      4       1.1179      1.00000
      5       3.7127     -0.00000
      6       3.8065     -0.00000
      7       5.3894     -0.00000
      8       5.4668     -0.00000
      9       6.3410     -0.00000
     10       7.7635      0.00000
     11       8.2178      0.00000
     12       8.7444      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.1786      1.00000
      2      -6.1210      1.00000
      3      -2.8904      1.00000
      4       1.1179      1.00000
      5       3.7127     -0.00000
      6       3.8065     -0.00000
      7       5.3894     -0.00000
      8       5.4668     -0.00000
      9       6.3410     -0.00000
     10       7.7635      0.00000
     11       8.2178      0.00000
     12       8.7444      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1786      1.00000
      2      -6.1210      1.00000
      3      -2.8904      1.00000
      4       1.1179      1.00000
      5       3.7127     -0.00000
      6       3.8065     -0.00000
      7       5.3894     -0.00000
      8       5.4668     -0.00000
      9       6.3410     -0.00000
     10       7.7635      0.00000
     11       8.2178      0.00000
     12       8.7444      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0553      1.00000
      2      -3.9940      1.00000
      3      -0.9303      1.00000
      4       0.1060      1.00000
      5       2.0727     -0.03500
      6       2.7202     -0.00000
      7       3.5594     -0.00000
      8       4.7475     -0.00000
      9       5.5705     -0.00000
     10       7.3005      0.00000
     11       7.8770      0.00000
     12       8.8447      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0553      1.00000
      2      -3.9940      1.00000
      3      -0.9303      1.00000
      4       0.1060      1.00000
      5       2.0727     -0.03500
      6       2.7202     -0.00000
      7       3.5594     -0.00000
      8       4.7475     -0.00000
      9       5.5705     -0.00000
     10       7.3005      0.00000
     11       7.8770      0.00000
     12       8.8447      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0553      1.00000
      2      -3.9940      1.00000
      3      -0.9303      1.00000
      4       0.1060      1.00000
      5       2.0727     -0.03500
      6       2.7202     -0.00000
      7       3.5594     -0.00000
      8       4.7475     -0.00000
      9       5.5705     -0.00000
     10       7.3005      0.00000
     11       7.8770      0.00000
     12       8.8447      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0553      1.00000
      2      -3.9940      1.00000
      3      -0.9303      1.00000
      4       0.1060      1.00000
      5       2.0727     -0.03500
      6       2.7202     -0.00000
      7       3.5594     -0.00000
      8       4.7475     -0.00000
      9       5.5705     -0.00000
     10       7.3005      0.00000
     11       7.8770      0.00000
     12       8.8447      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0553      1.00000
      2      -3.9940      1.00000
      3      -0.9303      1.00000
      4       0.1060      1.00000
      5       2.0727     -0.03500
      6       2.7202     -0.00000
      7       3.5594     -0.00000
      8       4.7475     -0.00000
      9       5.5705     -0.00000
     10       7.3005      0.00000
     11       7.8770      0.00000
     12       8.8447      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0553      1.00000
      2      -3.9940      1.00000
      3      -0.9303      1.00000
      4       0.1060      1.00000
      5       2.0727     -0.03500
      6       2.7202     -0.00000
      7       3.5594     -0.00000
      8       4.7475     -0.00000
      9       5.5705     -0.00000
     10       7.3005      0.00000
     11       7.8770      0.00000
     12       8.8447      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.3492      1.00000
      2      -3.3134      1.00000
      3      -1.6156      1.00000
      4      -0.9235      1.00000
      5       1.7852      0.71272
      6       1.8926      0.27962
      7       3.1012     -0.00000
      8       4.7902     -0.00000
      9       5.8428     -0.00000
     10       5.8756     -0.00000
     11       7.6815      0.00000
     12       9.2978      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3492      1.00000
      2      -3.3134      1.00000
      3      -1.6156      1.00000
      4      -0.9235      1.00000
      5       1.7852      0.71271
      6       1.8926      0.27963
      7       3.1012     -0.00000
      8       4.7902     -0.00000
      9       5.8428     -0.00000
     10       5.8756     -0.00000
     11       7.6815      0.00000
     12       9.2978      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3492      1.00000
      2      -3.3134      1.00000
      3      -1.6156      1.00000
      4      -0.9235      1.00000
      5       1.7852      0.71273
      6       1.8926      0.27962
      7       3.1012     -0.00000
      8       4.7902     -0.00000
      9       5.8428     -0.00000
     10       5.8756     -0.00000
     11       7.6815      0.00000
     12       9.2978      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.6248      1.00000
      2      -1.6230      1.00000
      3      -0.6680      1.00000
      4      -0.6607      1.00000
      5       1.1517      1.00001
      6       1.1804      1.00002
      7       2.5566     -0.00000
      8       4.5814     -0.00000
      9       4.9874     -0.00000
     10       5.6288     -0.00000
     11       7.9754      0.00000
     12       8.1819      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.6248      1.00000
      2      -1.6230      1.00000
      3      -0.6680      1.00000
      4      -0.6607      1.00000
      5       1.1517      1.00001
      6       1.1804      1.00002
      7       2.5566     -0.00000
      8       4.5814     -0.00000
      9       4.9874     -0.00000
     10       5.6288     -0.00000
     11       7.9754      0.00000
     12       8.1819      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.6248      1.00000
      2      -1.6230      1.00000
      3      -0.6680      1.00000
      4      -0.6607      1.00000
      5       1.1517      1.00001
      6       1.1804      1.00002
      7       2.5566     -0.00000
      8       4.5814     -0.00000
      9       4.9874     -0.00000
     10       5.6288     -0.00000
     11       7.9754      0.00000
     12       8.1819      0.00000
 Fermi energy:         1.8381335196

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7965      1.00000
      2      -9.7626      1.00000
      3      -6.5584      1.00000
      4      -2.3967      1.00000
      5       2.3396     -0.00112
      6       4.8750     -0.00000
      7       5.2288     -0.00000
      8       9.0949      0.00000
      9       9.4263      0.00000
     10      14.9851      0.00000
     11      14.9858      0.00000
     12      15.1090      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4958      1.00000
      2      -9.4605      1.00000
      3      -6.2531      1.00000
      4      -2.0995      1.00000
      5       2.5951     -0.00000
      6       5.1208     -0.00000
      7       5.4731     -0.00000
      8       9.2938      0.00000
      9       9.6489      0.00000
     10      11.4366      0.00000
     11      12.9147      0.00000
     12      13.0115      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4958      1.00000
      2      -9.4605      1.00000
      3      -6.2531      1.00000
      4      -2.0995      1.00000
      5       2.5951     -0.00000
      6       5.1208     -0.00000
      7       5.4731     -0.00000
      8       9.2938      0.00000
      9       9.6489      0.00000
     10      11.4366      0.00000
     11      12.9147      0.00000
     12      13.0115      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4958      1.00000
      2      -9.4605      1.00000
      3      -6.2531      1.00000
      4      -2.0995      1.00000
      5       2.5951     -0.00000
      6       5.1208     -0.00000
      7       5.4731     -0.00000
      8       9.2938      0.00000
      9       9.6489      0.00000
     10      11.4366      0.00000
     11      12.9147      0.00000
     12      13.0115      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5932      1.00000
      2      -8.5525      1.00000
      3      -5.3347      1.00000
      4      -1.2032      1.00000
      5       3.3445     -0.00000
      6       5.8024     -0.00000
      7       6.1778     -0.00000
      8       7.2412     -0.00000
      9       8.8422      0.00000
     10      10.0104      0.00000
     11      10.4555      0.00000
     12      11.3934      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5932      1.00000
      2      -8.5525      1.00000
      3      -5.3347      1.00000
      4      -1.2032      1.00000
      5       3.3445     -0.00000
      6       5.8024     -0.00000
      7       6.1778     -0.00000
      8       7.2412     -0.00000
      9       8.8422      0.00000
     10      10.0104      0.00000
     11      10.4608      0.00000
     12      11.3934      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5932      1.00000
      2      -8.5525      1.00000
      3      -5.3347      1.00000
      4      -1.2032      1.00000
      5       3.3445     -0.00000
      6       5.8024     -0.00000
      7       6.1778     -0.00000
      8       7.2412     -0.00000
      9       8.8422      0.00000
     10      10.0104      0.00000
     11      10.4558      0.00000
     12      11.3934      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.0346      1.00000
      3      -3.8041      1.00000
      4       0.2619      1.00000
      5       2.9196     -0.00000
      6       4.6038     -0.00000
      7       5.1203     -0.00000
      8       7.0953     -0.00000
      9       7.4623      0.00000
     10       7.8401      0.00000
     11      10.2241      0.00000
     12      10.9882      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.0346      1.00000
      3      -3.8041      1.00000
      4       0.2619      1.00000
      5       2.9196     -0.00000
      6       4.6038     -0.00000
      7       5.1203     -0.00000
      8       7.0953     -0.00000
      9       7.4623      0.00000
     10       7.8401      0.00000
     11      10.2241      0.00000
     12      10.9882      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0862      1.00000
      2      -7.0346      1.00000
      3      -3.8041      1.00000
      4       0.2619      1.00000
      5       2.9196     -0.00000
      6       4.6038     -0.00000
      7       5.1203     -0.00000
      8       7.0953     -0.00000
      9       7.4623      0.00000
     10       7.8401      0.00000
     11      10.2241      0.00000
     12      10.9882      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9700      1.00000
      2      -4.9071      1.00000
      3      -1.8068      1.00000
      4      -0.7952      1.00000
      5       1.2487      1.00012
      6       2.4854     -0.00002
      7       4.3544     -0.00000
      8       6.4355     -0.00000
      9       7.9733      0.00000
     10       8.8572      0.00000
     11       9.1830      0.00000
     12       9.5175      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9700      1.00000
      2      -4.9071      1.00000
      3      -1.8068      1.00000
      4      -0.7952      1.00000
      5       1.2487      1.00012
      6       2.4854     -0.00002
      7       4.3544     -0.00000
      8       6.4355     -0.00000
      9       7.9733      0.00000
     10       8.8572      0.00000
     11       9.1840      0.00000
     12       9.5175      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9700      1.00000
      2      -4.9071      1.00000
      3      -1.8068      1.00000
      4      -0.7952      1.00000
      5       1.2487      1.00012
      6       2.4854     -0.00002
      7       4.3544     -0.00000
      8       6.4355     -0.00000
      9       7.9733      0.00000
     10       8.8572      0.00000
     11       9.1830      0.00000
     12       9.5175      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2586      1.00000
      2      -4.2409      1.00000
      3      -2.4971      1.00000
      4      -1.8345      1.00000
      5       0.9914      1.00000
      6       1.4266      1.00658
      7       4.9681     -0.00000
      8       4.9928     -0.00000
      9       8.6459      0.00000
     10       8.7773      0.00000
     11       9.2812      0.00000
     12      10.9163      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2586      1.00000
      2      -4.2409      1.00000
      3      -2.4971      1.00000
      4      -1.8345      1.00000
      5       0.9914      1.00000
      6       1.4266      1.00658
      7       4.9681     -0.00000
      8       4.9928     -0.00000
      9       8.6459      0.00000
     10       8.7773      0.00000
     11       9.2812      0.00000
     12      10.9163      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2586      1.00000
      2      -4.2409      1.00000
      3      -2.4971      1.00000
      4      -1.8345      1.00000
      5       0.9914      1.00000
      6       1.4266      1.00658
      7       4.9681     -0.00000
      8       4.9928     -0.00000
      9       8.6459      0.00000
     10       8.7773      0.00000
     11       9.2812      0.00000
     12      10.9163      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8942      1.00000
      2      -8.8554      1.00000
      3      -5.6411      1.00000
      4      -1.5023      1.00000
      5       3.1004     -0.00000
      6       5.6016     -0.00000
      7       5.9560     -0.00000
      8       9.1327      0.00000
      9       9.4146      0.00000
     10      10.0607      0.00000
     11      10.1941      0.00000
     12      10.8537      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.8942      1.00000
      2      -8.8554      1.00000
      3      -5.6411      1.00000
      4      -1.5023      1.00000
      5       3.1004     -0.00000
      6       5.6016     -0.00000
      7       5.9560     -0.00000
      8       9.1327      0.00000
      9       9.4146      0.00000
     10      10.0608      0.00000
     11      10.1941      0.00000
     12      10.8537      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8942      1.00000
      2      -8.8554      1.00000
      3      -5.6411      1.00000
      4      -1.5023      1.00000
      5       3.1004     -0.00000
      6       5.6016     -0.00000
      7       5.9560     -0.00000
      8       9.1327      0.00000
      9       9.4146      0.00000
     10      10.0608      0.00000
     11      10.1941      0.00000
     12      10.8537      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6892      1.00000
      2      -7.6422      1.00000
      3      -4.4149      1.00000
      4      -0.3098      1.00000
      5       4.0016     -0.00000
      6       5.2627     -0.00000
      7       6.6275     -0.00000
      8       6.9786     -0.00000
      9       7.0727     -0.00000
     10       7.9401      0.00000
     11       9.4941      0.00000
     12       9.8753      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6892      1.00000
      2      -7.6422      1.00000
      3      -4.4149      1.00000
      4      -0.3098      1.00000
      5       4.0016     -0.00000
      6       5.2627     -0.00000
      7       6.6275     -0.00000
      8       6.9786     -0.00000
      9       7.0727     -0.00000
     10       7.9401      0.00000
     11       9.4941      0.00000
     12       9.8753      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6892      1.00000
      2      -7.6422      1.00000
      3      -4.4149      1.00000
      4      -0.3098      1.00000
      5       4.0016     -0.00000
      6       5.2627     -0.00000
      7       6.6275     -0.00000
      8       6.9786     -0.00000
      9       7.0727     -0.00000
     10       7.9401      0.00000
     11       9.4941      0.00000
     12       9.8753      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6892      1.00000
      2      -7.6422      1.00000
      3      -4.4149      1.00000
      4      -0.3098      1.00000
      5       4.0016     -0.00000
      6       5.2627     -0.00000
      7       6.6275     -0.00000
      8       6.9786     -0.00000
      9       7.0727     -0.00000
     10       7.9401      0.00000
     11       9.4941      0.00000
     12       9.8753      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6892      1.00000
      2      -7.6422      1.00000
      3      -4.4149      1.00000
      4      -0.3098      1.00000
      5       4.0016     -0.00000
      6       5.2627     -0.00000
      7       6.6275     -0.00000
      8       6.9786     -0.00000
      9       7.0727     -0.00000
     10       7.9401      0.00000
     11       9.4941      0.00000
     12       9.8753      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6892      1.00000
      2      -7.6422      1.00000
      3      -4.4149      1.00000
      4      -0.3098      1.00000
      5       4.0016     -0.00000
      6       5.2627     -0.00000
      7       6.6275     -0.00000
      8       6.9786     -0.00000
      9       7.0727     -0.00000
     10       7.9401      0.00000
     11       9.4941      0.00000
     12       9.8753      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8768      1.00000
      2      -5.8171      1.00000
      3      -2.5957      1.00000
      4       0.9205      1.00000
      5       1.7887      0.70360
      6       3.2683     -0.00000
      7       5.6540     -0.00000
      8       6.1009     -0.00000
      9       6.9562     -0.00000
     10       8.2455      0.00000
     11       8.4427      0.00000
     12       8.7527      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8768      1.00000
      2      -5.8171      1.00000
      3      -2.5957      1.00000
      4       0.9205      1.00000
      5       1.7887      0.70360
      6       3.2683     -0.00000
      7       5.6540     -0.00000
      8       6.1009     -0.00000
      9       6.9562     -0.00000
     10       8.2455      0.00000
     11       8.4427      0.00000
     12       8.7527      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8768      1.00000
      2      -5.8171      1.00000
      3      -2.5957      1.00000
      4       0.9205      1.00000
      5       1.7887      0.70359
      6       3.2683     -0.00000
      7       5.6540     -0.00000
      8       6.1009     -0.00000
      9       6.9562     -0.00000
     10       8.2455      0.00000
     11       8.4427      0.00000
     12       8.7527      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8768      1.00000
      2      -5.8171      1.00000
      3      -2.5957      1.00000
      4       0.9205      1.00000
      5       1.7887      0.70360
      6       3.2683     -0.00000
      7       5.6540     -0.00000
      8       6.1009     -0.00000
      9       6.9562     -0.00000
     10       8.2455      0.00000
     11       8.4427      0.00000
     12       8.7527      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8768      1.00000
      2      -5.8171      1.00000
      3      -2.5957      1.00000
      4       0.9205      1.00000
      5       1.7887      0.70359
      6       3.2683     -0.00000
      7       5.6540     -0.00000
      8       6.1009     -0.00000
      9       6.9562     -0.00000
     10       8.2455      0.00000
     11       8.4427      0.00000
     12       8.7527      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8768      1.00000
      2      -5.8171      1.00000
      3      -2.5957      1.00000
      4       0.9205      1.00000
      5       1.7887      0.70360
      6       3.2683     -0.00000
      7       5.6540     -0.00000
      8       6.1009     -0.00000
      9       6.9562     -0.00000
     10       8.2455      0.00000
     11       8.4427      0.00000
     12       8.7527      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4533      1.00000
      2      -3.4048      1.00000
      3      -2.4611      1.00000
      4      -0.5909      1.00000
      5       0.2921      1.00000
      6       2.8814     -0.00000
      7       3.9067     -0.00000
      8       6.1646     -0.00000
      9       6.5637     -0.00000
     10       7.9055      0.00000
     11       8.3523      0.00000
     12      10.1498      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4533      1.00000
      2      -3.4048      1.00000
      3      -2.4611      1.00000
      4      -0.5909      1.00000
      5       0.2921      1.00000
      6       2.8814     -0.00000
      7       3.9067     -0.00000
      8       6.1646     -0.00000
      9       6.5637     -0.00000
     10       7.9055      0.00000
     11       8.3523      0.00000
     12      10.1498      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4533      1.00000
      2      -3.4048      1.00000
      3      -2.4611      1.00000
      4      -0.5909      1.00000
      5       0.2921      1.00000
      6       2.8814     -0.00000
      7       3.9067     -0.00000
      8       6.1646     -0.00000
      9       6.5637     -0.00000
     10       7.9055      0.00000
     11       8.3523      0.00000
     12      10.1498      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4533      1.00000
      2      -3.4048      1.00000
      3      -2.4611      1.00000
      4      -0.5909      1.00000
      5       0.2921      1.00000
      6       2.8814     -0.00000
      7       3.9067     -0.00000
      8       6.1646     -0.00000
      9       6.5637     -0.00000
     10       7.9055      0.00000
     11       8.3523      0.00000
     12      10.1498      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4533      1.00000
      2      -3.4048      1.00000
      3      -2.4611      1.00000
      4      -0.5909      1.00000
      5       0.2921      1.00000
      6       2.8814     -0.00000
      7       3.9067     -0.00000
      8       6.1646     -0.00000
      9       6.5637     -0.00000
     10       7.9055      0.00000
     11       8.3523      0.00000
     12      10.1498      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4533      1.00000
      2      -3.4048      1.00000
      3      -2.4611      1.00000
      4      -0.5909      1.00000
      5       0.2921      1.00000
      6       2.8814     -0.00000
      7       3.9067     -0.00000
      8       6.1646     -0.00000
      9       6.5637     -0.00000
     10       7.9055      0.00000
     11       8.3523      0.00000
     12      10.1498      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1783      1.00000
      2      -6.1208      1.00000
      3      -2.8900      1.00000
      4       1.1183      1.00000
      5       3.7130     -0.00000
      6       3.8069     -0.00000
      7       5.3896     -0.00000
      8       5.4670     -0.00000
      9       6.3411     -0.00000
     10       7.7636      0.00000
     11       8.2054      0.00000
     12       8.8191      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.1783      1.00000
      2      -6.1208      1.00000
      3      -2.8900      1.00000
      4       1.1183      1.00000
      5       3.7130     -0.00000
      6       3.8069     -0.00000
      7       5.3896     -0.00000
      8       5.4670     -0.00000
      9       6.3411     -0.00000
     10       7.7636      0.00000
     11       8.2061      0.00000
     12       8.8103      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1783      1.00000
      2      -6.1208      1.00000
      3      -2.8900      1.00000
      4       1.1183      1.00000
      5       3.7130     -0.00000
      6       3.8069     -0.00000
      7       5.3896     -0.00000
      8       5.4670     -0.00000
      9       6.3411     -0.00000
     10       7.7636      0.00000
     11       8.2052      0.00000
     12       8.8392      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0550      1.00000
      2      -3.9937      1.00000
      3      -0.9299      1.00000
      4       0.1063      1.00000
      5       2.0730     -0.03503
      6       2.7205     -0.00000
      7       3.5599     -0.00000
      8       4.7477     -0.00000
      9       5.5708     -0.00000
     10       7.3007      0.00000
     11       7.8773      0.00000
     12       8.8449      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0550      1.00000
      2      -3.9937      1.00000
      3      -0.9299      1.00000
      4       0.1063      1.00000
      5       2.0730     -0.03503
      6       2.7205     -0.00000
      7       3.5599     -0.00000
      8       4.7477     -0.00000
      9       5.5708     -0.00000
     10       7.3007      0.00000
     11       7.8773      0.00000
     12       8.8449      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0550      1.00000
      2      -3.9937      1.00000
      3      -0.9299      1.00000
      4       0.1063      1.00000
      5       2.0730     -0.03503
      6       2.7205     -0.00000
      7       3.5599     -0.00000
      8       4.7477     -0.00000
      9       5.5708     -0.00000
     10       7.3007      0.00000
     11       7.8773      0.00000
     12       8.8449      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0550      1.00000
      2      -3.9937      1.00000
      3      -0.9299      1.00000
      4       0.1063      1.00000
      5       2.0730     -0.03503
      6       2.7205     -0.00000
      7       3.5599     -0.00000
      8       4.7477     -0.00000
      9       5.5708     -0.00000
     10       7.3007      0.00000
     11       7.8773      0.00000
     12       8.8449      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0550      1.00000
      2      -3.9937      1.00000
      3      -0.9299      1.00000
      4       0.1063      1.00000
      5       2.0730     -0.03503
      6       2.7205     -0.00000
      7       3.5599     -0.00000
      8       4.7477     -0.00000
      9       5.5708     -0.00000
     10       7.3007      0.00000
     11       7.8773      0.00000
     12       8.8449      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0550      1.00000
      2      -3.9937      1.00000
      3      -0.9299      1.00000
      4       0.1063      1.00000
      5       2.0730     -0.03503
      6       2.7205     -0.00000
      7       3.5599     -0.00000
      8       4.7477     -0.00000
      9       5.5708     -0.00000
     10       7.3007      0.00000
     11       7.8773      0.00000
     12       8.8449      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.3489      1.00000
      2      -3.3131      1.00000
      3      -1.6153      1.00000
      4      -0.9233      1.00000
      5       1.7857      0.71108
      6       1.8929      0.27834
      7       3.1015     -0.00000
      8       4.7905     -0.00000
      9       5.8432     -0.00000
     10       5.8759     -0.00000
     11       7.6818      0.00000
     12       9.2980      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3489      1.00000
      2      -3.3131      1.00000
      3      -1.6153      1.00000
      4      -0.9233      1.00000
      5       1.7857      0.71109
      6       1.8929      0.27835
      7       3.1015     -0.00000
      8       4.7905     -0.00000
      9       5.8432     -0.00000
     10       5.8759     -0.00000
     11       7.6818      0.00000
     12       9.2980      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3489      1.00000
      2      -3.3131      1.00000
      3      -1.6153      1.00000
      4      -0.9233      1.00000
      5       1.7857      0.71107
      6       1.8929      0.27834
      7       3.1015     -0.00000
      8       4.7905     -0.00000
      9       5.8432     -0.00000
     10       5.8759     -0.00000
     11       7.6818      0.00000
     12       9.2980      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.6245      1.00000
      2      -1.6227      1.00000
      3      -0.6677      1.00000
      4      -0.6604      1.00000
      5       1.1519      1.00001
      6       1.1807      1.00002
      7       2.5570     -0.00000
      8       4.5818     -0.00000
      9       4.9878     -0.00000
     10       5.6292     -0.00000
     11       7.9757      0.00000
     12       8.1822      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.6245      1.00000
      2      -1.6227      1.00000
      3      -0.6677      1.00000
      4      -0.6604      1.00000
      5       1.1519      1.00001
      6       1.1807      1.00002
      7       2.5570     -0.00000
      8       4.5818     -0.00000
      9       4.9878     -0.00000
     10       5.6292     -0.00000
     11       7.9757      0.00000
     12       8.1822      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.6245      1.00000
      2      -1.6227      1.00000
      3      -0.6677      1.00000
      4      -0.6604      1.00000
      5       1.1519      1.00001
      6       1.1807      1.00002
      7       2.5570     -0.00000
      8       4.5818     -0.00000
      9       4.9878     -0.00000
     10       5.6292     -0.00000
     11       7.9757      0.00000
     12       8.1822      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.113  13.852  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.852  23.644  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.473  -0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000  -0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.794   0.000   0.000
 -0.006  -0.010   0.000   5.473  -0.000   0.000  15.801  -0.000
 -0.000  -0.000   0.000  -0.000   5.470   0.000  -0.000  15.794
 pseudopotential strength for first ion, spin component:           2
  8.113  13.852   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.852  23.644   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.470  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.473   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.470
  0.000   0.000   5.470  -0.000   0.000  15.794  -0.000   0.000
 -0.006  -0.010  -0.000   5.473   0.000  -0.000  15.801   0.000
 -0.000  -0.000   0.000   0.000   5.470   0.000   0.000  15.794
 total augmentation occupancy for first ion, spin component:           1
115.203 -61.535   0.000  -0.297   0.000  -0.000   0.010  -0.000
-61.535  32.869  -0.000   0.149  -0.000   0.000  -0.004   0.000
  0.000  -0.000   2.091  -0.000  -0.000  -0.324   0.000   0.000
 -0.297   0.149  -0.000   1.727  -0.000  -0.000  -0.265   0.000
  0.000  -0.000  -0.000  -0.000   2.091   0.000   0.000  -0.324
 -0.000   0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004   0.000  -0.265   0.000   0.000   0.041  -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
  0.003  -0.002  -0.000  -0.001  -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
 -0.001   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


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     71.2450: real time     71.7090
    FORNL :  cpu time      0.2672: real time      0.2703
    FORCOR:  cpu time      1.7806: real time      1.7896
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.606E-05 0.384E-05 0.119E+03   -.923E-13 -.477E-13 -.118E+03   -.727E-05 -.338E-05 -.918E+00
   0.523E-06 0.424E-05 -.174E+00   0.132E-12 0.714E-13 0.147E+00   -.553E-06 -.429E-05 0.545E-01
   -.653E-05 0.251E-05 -.119E+03   -.448E-13 -.242E-13 0.118E+03   0.736E-05 -.279E-05 0.864E+00
 -----------------------------------------------------------------------------------------------
   0.617E-07 0.112E-04 -.494E-02   -.554E-14 -.486E-15 0.000E+00   -.460E-06 -.105E-04 0.640E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001      0.000000     -0.035692
      2.85746      1.64976      2.35435         0.000001      0.000001      0.027967
      0.00000      0.00000      4.71954        -0.000000     -0.000001      0.007726
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.004416


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.05991030 eV

  energy  without entropy=       -8.05213661  energy(sigma->0) =       -8.05731907
 
 d Force = 0.2356862E-03[ 0.203E-03, 0.268E-03]  d Energy = 0.2485474E-03-0.129E-04
 d Force = 0.8236649E+00[ 0.823E+00, 0.824E+00]  d Ewald  = 0.8236650E+00-0.696E-07


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


    POTLOK:  cpu time      1.7779: real time      1.7869


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.406E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.1236
 eigenvalue spectrum of G is 13.1236


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


    WAVPRE:  cpu time      0.0046: real time      0.0594
    FEWALD:  cpu time      0.0002: real time      0.0003
    ORTHCH:  cpu time      0.0351: real time      0.0352
    POTLOK:  cpu time      1.7756: real time      1.7852
    EDDIAG:  cpu time    109.4402: real time    110.2263
    CHARGE:  cpu time      0.1203: real time      0.1213
 writing wavefunctions
     LOOP+:  cpu time   1412.5047: real time   1423.1333


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


    POTLOK:  cpu time      0.5551: real time      0.5593
    SETDIJ:  cpu time      1.2295: real time      1.2346
    TRIAL :  cpu time    109.6851: real time    110.4781
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1211: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time    111.5973: real time    112.4012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9418129E-02  (-0.4134459E-02)
 number of electron       9.0000000 magnetization       0.0004559
 augmentation part       -0.0023317 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -320.00361102
  -exchange      EXHF   =        19.59797326
  -V(xc)+E(xc)   XCENC  =       -50.26936995
  PAW double counting   =     60934.71094314   -60874.12978112
  entropy T*S    EENTRO =        -0.00748174
  eigenvalues    EBANDS =       -31.55545594
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05048624 eV

  energy without entropy =       -8.04300450  energy(sigma->0) =       -8.04799232
  exchange ACFDT corr.  =        -0.00824283  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5582
    SETDIJ:  cpu time      1.2152: real time      1.2201
    TRIAL :  cpu time    109.7912: real time    110.5912
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1209: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.6841: real time    112.4943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3464187E-02  (-0.3641731E-02)
 number of electron       9.0000000 magnetization       0.0004557
 augmentation part       -0.0023218 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -319.63882965
  -exchange      EXHF   =        19.59433566
  -V(xc)+E(xc)   XCENC  =       -50.27068739
  PAW double counting   =     60916.37145662   -60855.79027062
  entropy T*S    EENTRO =        -0.00740419
  eigenvalues    EBANDS =       -31.91885367
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05395042 eV

  energy without entropy =       -8.04654623  energy(sigma->0) =       -8.05148236
  exchange ACFDT corr.  =        -0.00814622  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5581
    SETDIJ:  cpu time      1.2244: real time      1.2294
    TRIAL :  cpu time    109.6355: real time    110.4303
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1207: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time    111.5375: real time    112.3425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2827421E-02  (-0.2109818E-02)
 number of electron       9.0000000 magnetization       0.0004575
 augmentation part       -0.0023109 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -319.27579083
  -exchange      EXHF   =        19.59048964
  -V(xc)+E(xc)   XCENC  =       -50.27208822
  PAW double counting   =     60904.18315136   -60843.60194449
  entropy T*S    EENTRO =        -0.00737675
  eigenvalues    EBANDS =       -32.27957148
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05677784 eV

  energy without entropy =       -8.04940109  energy(sigma->0) =       -8.05431893
  exchange ACFDT corr.  =        -0.00805584  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5583
    SETDIJ:  cpu time      1.2215: real time      1.2264
    TRIAL :  cpu time    109.4726: real time    110.2628
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1204: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time    111.3714: real time    112.1719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1600999E-02  (-0.1117682E-02)
 number of electron       9.0000000 magnetization       0.0004611
 augmentation part       -0.0023008 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -319.10982808
  -exchange      EXHF   =        19.58835485
  -V(xc)+E(xc)   XCENC  =       -50.27290595
  PAW double counting   =     60910.08807048   -60849.50692420
  entropy T*S    EENTRO =        -0.00739104
  eigenvalues    EBANDS =       -32.44414955
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05837884 eV

  energy without entropy =       -8.05098780  energy(sigma->0) =       -8.05591516
  exchange ACFDT corr.  =        -0.00802066  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5578
    SETDIJ:  cpu time      1.2278: real time      1.2328
    TRIAL :  cpu time    109.7129: real time    110.5073
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1210: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time    111.6182: real time    112.4228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8385159E-03  (-0.5640260E-03)
 number of electron       9.0000000 magnetization       0.0004657
 augmentation part       -0.0022914 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -319.13152862
  -exchange      EXHF   =        19.58804568
  -V(xc)+E(xc)   XCENC  =       -50.27309879
  PAW double counting   =     60933.72616760   -60873.14516820
  entropy T*S    EENTRO =        -0.00741814
  eigenvalues    EBANDS =       -32.42262434
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05921736 eV

  energy without entropy =       -8.05179922  energy(sigma->0) =       -8.05674465
  exchange ACFDT corr.  =        -0.00803127  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5536: real time      0.5580
    SETDIJ:  cpu time      1.2290: real time      1.2340
    TRIAL :  cpu time    109.5748: real time    110.3663
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1210: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time    111.4812: real time    112.2831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4171526E-03  (-0.2695331E-03)
 number of electron       9.0000000 magnetization       0.0004712
 augmentation part       -0.0022810 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -319.23148835
  -exchange      EXHF   =        19.58875620
  -V(xc)+E(xc)   XCENC  =       -50.27291638
  PAW double counting   =     60968.57931074   -60907.99845225
  entropy T*S    EENTRO =        -0.00743636
  eigenvalues    EBANDS =       -32.32380670
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05963451 eV

  energy without entropy =       -8.05219815  energy(sigma->0) =       -8.05715572
  exchange ACFDT corr.  =        -0.00805625  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5581
    SETDIJ:  cpu time      1.2280: real time      1.2329
    TRIAL :  cpu time    109.6977: real time    110.4924
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1210: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.6033: real time    112.4082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2005106E-03  (-0.1432550E-03)
 number of electron       9.0000000 magnetization       0.0004772
 augmentation part       -0.0022695 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -319.31432076
  -exchange      EXHF   =        19.58962467
  -V(xc)+E(xc)   XCENC  =       -50.27265029
  PAW double counting   =     61008.04424138   -60947.46347648
  entropy T*S    EENTRO =        -0.00743958
  eigenvalues    EBANDS =       -32.24219753
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05983502 eV

  energy without entropy =       -8.05239545  energy(sigma->0) =       -8.05735516
  exchange ACFDT corr.  =        -0.00807191  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5538: real time      0.5581
    SETDIJ:  cpu time      1.2318: real time      1.2368
    TRIAL :  cpu time    109.5617: real time    110.3559
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1209: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.4711: real time    112.2756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151799E-03  (-0.9484581E-04)
 number of electron       9.0000000 magnetization       0.0004834
 augmentation part       -0.0022570 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -319.34622522
  -exchange      EXHF   =        19.59018936
  -V(xc)+E(xc)   XCENC  =       -50.27247856
  PAW double counting   =     61046.39029524   -60985.80953249
  entropy T*S    EENTRO =        -0.00743227
  eigenvalues    EBANDS =       -32.21113932
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05995020 eV

  energy without entropy =       -8.05251793  energy(sigma->0) =       -8.05747278
  exchange ACFDT corr.  =        -0.00807149  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5535: real time      0.5579
    SETDIJ:  cpu time      1.2307: real time      1.2357
    TRIAL :  cpu time    109.5835: real time    110.3848
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1211: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time    111.4919: real time    112.3036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7813787E-04  (-0.5777661E-04)
 number of electron       9.0000000 magnetization       0.0004896
 augmentation part       -0.0022448 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -319.33852808
  -exchange      EXHF   =        19.59038175
  -V(xc)+E(xc)   XCENC  =       -50.27243413
  PAW double counting   =     61081.11105813   -61020.53029564
  entropy T*S    EENTRO =        -0.00742188
  eigenvalues    EBANDS =       -32.21915846
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06002834 eV

  energy without entropy =       -8.05260646  energy(sigma->0) =       -8.05755438
  exchange ACFDT corr.  =        -0.00805999  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5533: real time      0.5576
    SETDIJ:  cpu time      1.2320: real time      1.2370
    TRIAL :  cpu time    109.6032: real time    110.3999
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1206: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time    111.5119: real time    112.3190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4670215E-04  (-0.3171851E-04)
 number of electron       9.0000000 magnetization       0.0004959
 augmentation part       -0.0022332 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -319.31752501
  -exchange      EXHF   =        19.59035647
  -V(xc)+E(xc)   XCENC  =       -50.27246607
  PAW double counting   =     61111.06166037   -61050.48087954
  entropy T*S    EENTRO =        -0.00741360
  eigenvalues    EBANDS =       -32.24017975
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06007504 eV

  energy without entropy =       -8.05266145  energy(sigma->0) =       -8.05760384
  exchange ACFDT corr.  =        -0.00804567  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5536: real time      0.5580
    SETDIJ:  cpu time      1.2351: real time      1.2402
    TRIAL :  cpu time    109.6759: real time    110.4770
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1210: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time    111.5886: real time    112.4000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2550417E-04  (-0.1712645E-04)
 number of electron       9.0000000 magnetization       0.0005025
 augmentation part       -0.0022224 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -319.30244507
  -exchange      EXHF   =        19.59028679
  -V(xc)+E(xc)   XCENC  =       -50.27251472
  PAW double counting   =     61137.12864668   -61076.54784200
  entropy T*S    EENTRO =        -0.00740881
  eigenvalues    EBANDS =       -32.25519899
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06010055 eV

  energy without entropy =       -8.05269174  energy(sigma->0) =       -8.05763094
  exchange ACFDT corr.  =        -0.00803420  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5546: real time      0.5589
    SETDIJ:  cpu time      1.2113: real time      1.2162
    TRIAL :  cpu time    109.7027: real time    110.5028
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1206: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time    111.5923: real time    112.4027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361733E-04  (-0.8798438E-05)
 number of electron       9.0000000 magnetization       0.0005093
 augmentation part       -0.0022125 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -319.29865296
  -exchange      EXHF   =        19.59026043
  -V(xc)+E(xc)   XCENC  =       -50.27254859
  PAW double counting   =     61160.28648377   -61099.70569180
  entropy T*S    EENTRO =        -0.00740629
  eigenvalues    EBANDS =       -32.25893656
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06011416 eV

  energy without entropy =       -8.05270787  energy(sigma->0) =       -8.05764540
  exchange ACFDT corr.  =        -0.00802697  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5539: real time      0.5582
    SETDIJ:  cpu time      1.2203: real time      1.2254
    TRIAL :  cpu time    109.6094: real time    110.4083
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    109.3012: real time    110.0714
    CHARGE:  cpu time      0.1203: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time    220.8083: real time    222.3876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6865841E-05  (-0.4299593E-05)
 number of electron       9.0000000 magnetization       0.0005163
 augmentation part       -0.0022039 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.38048415
  -Hartree energ DENC   =      -319.30188446
  -exchange      EXHF   =        19.59033739
  -V(xc)+E(xc)   XCENC  =       -50.27256372
  PAW double counting   =     61180.99688199   -61120.41609061
  entropy T*S    EENTRO =        -0.00740430
  eigenvalues    EBANDS =       -32.25572367
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06012103 eV

  energy without entropy =       -8.05271673  energy(sigma->0) =       -8.05765293
  exchange ACFDT corr.  =        -0.00802251  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0092


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2879       2 -71.1758       3 -71.2853
 
 
 
 E-fermi :   1.8479     XC(G=0):  -4.4081     alpha+bet : -7.1006

 Fermi energy:         1.8478536957

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7566      1.00000
      2      -9.7404      1.00000
      3      -6.5692      1.00000
      4      -2.3932      1.00000
      5       2.3172     -0.00223
      6       4.8641     -0.00000
      7       5.2226     -0.00000
      8       9.0797      0.00000
      9       9.4295      0.00000
     10      15.0234      0.00000
     11      15.0237      0.00000
     12      15.1476      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4559      1.00000
      2      -9.4383      1.00000
      3      -6.2640      1.00000
      4      -2.0960      1.00000
      5       2.5729     -0.00000
      6       5.1101     -0.00000
      7       5.4670     -0.00000
      8       9.2805      0.00000
      9       9.6523      0.00000
     10      11.4713      0.00000
     11      12.9355      0.00000
     12      13.0502      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4559      1.00000
      2      -9.4383      1.00000
      3      -6.2640      1.00000
      4      -2.0960      1.00000
      5       2.5729     -0.00000
      6       5.1101     -0.00000
      7       5.4670     -0.00000
      8       9.2805      0.00000
      9       9.6523      0.00000
     10      11.4713      0.00000
     11      12.9355      0.00000
     12      13.0502      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4559      1.00000
      2      -9.4383      1.00000
      3      -6.2640      1.00000
      4      -2.0960      1.00000
      5       2.5729     -0.00000
      6       5.1101     -0.00000
      7       5.4670     -0.00000
      8       9.2805      0.00000
      9       9.6523      0.00000
     10      11.4713      0.00000
     11      12.9355      0.00000
     12      13.0502      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5532      1.00000
      2      -8.5303      1.00000
      3      -5.3461      1.00000
      4      -1.1996      1.00000
      5       3.3237     -0.00000
      6       5.7947     -0.00000
      7       6.1737     -0.00000
      8       7.2743     -0.00000
      9       8.8614      0.00000
     10       9.9967      0.00000
     11      10.4568      0.00000
     12      11.4323      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5532      1.00000
      2      -8.5303      1.00000
      3      -5.3461      1.00000
      4      -1.1996      1.00000
      5       3.3237     -0.00000
      6       5.7947     -0.00000
      7       6.1737     -0.00000
      8       7.2743     -0.00000
      9       8.8614      0.00000
     10       9.9967      0.00000
     11      10.4568      0.00000
     12      11.4323      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5532      1.00000
      2      -8.5303      1.00000
      3      -5.3461      1.00000
      4      -1.1996      1.00000
      5       3.3237     -0.00000
      6       5.7947     -0.00000
      7       6.1737     -0.00000
      8       7.2743     -0.00000
      9       8.8614      0.00000
     10       9.9967      0.00000
     11      10.4568      0.00000
     12      11.4323      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0459      1.00000
      2      -7.0123      1.00000
      3      -3.8161      1.00000
      4       0.2659      1.00000
      5       2.9574     -0.00000
      6       4.6016     -0.00000
      7       5.1243     -0.00000
      8       7.0837     -0.00000
      9       7.4558      0.00000
     10       7.8326      0.00000
     11      10.2632      0.00000
     12      11.0016      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0459      1.00000
      2      -7.0123      1.00000
      3      -3.8161      1.00000
      4       0.2659      1.00000
      5       2.9574     -0.00000
      6       4.6016     -0.00000
      7       5.1243     -0.00000
      8       7.0837     -0.00000
      9       7.4558      0.00000
     10       7.8326      0.00000
     11      10.2632      0.00000
     12      11.0016      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0459      1.00000
      2      -7.0123      1.00000
      3      -3.8161      1.00000
      4       0.2659      1.00000
      5       2.9574     -0.00000
      6       4.6016     -0.00000
      7       5.1243     -0.00000
      8       7.0837     -0.00000
      9       7.4558      0.00000
     10       7.8326      0.00000
     11      10.2632      0.00000
     12      11.0016      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9292      1.00000
      2      -4.8845      1.00000
      3      -1.8105      1.00000
      4      -0.7630      1.00000
      5       1.2689      1.00017
      6       2.4897     -0.00003
      7       4.3418     -0.00000
      8       6.4145     -0.00000
      9       7.9745      0.00000
     10       8.8513      0.00000
     11       9.5567      0.00000
     12      10.4750      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9292      1.00000
      2      -4.8845      1.00000
      3      -1.8105      1.00000
      4      -0.7630      1.00000
      5       1.2689      1.00017
      6       2.4897     -0.00003
      7       4.3418     -0.00000
      8       6.4145     -0.00000
      9       7.9745      0.00000
     10       8.8513      0.00000
     11       9.5566      0.00000
     12       9.8825      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9292      1.00000
      2      -4.8845      1.00000
      3      -1.8105      1.00000
      4      -0.7630      1.00000
      5       1.2689      1.00017
      6       2.4897     -0.00003
      7       4.3418     -0.00000
      8       6.4145     -0.00000
      9       7.9745      0.00000
     10       8.8513      0.00000
     11       9.1839      0.00000
     12       9.5566      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2173      1.00000
      2      -4.1992      1.00000
      3      -2.4704      1.00000
      4      -1.8176      1.00000
      5       0.9754      1.00000
      6       1.4165      1.00473
      7       4.9710     -0.00000
      8       4.9917     -0.00000
      9       8.6224      0.00000
     10       8.7719      0.00000
     11       9.3205      0.00000
     12      10.9393      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2173      1.00000
      2      -4.1992      1.00000
      3      -2.4704      1.00000
      4      -1.8176      1.00000
      5       0.9754      1.00000
      6       1.4165      1.00473
      7       4.9710     -0.00000
      8       4.9917     -0.00000
      9       8.6224      0.00000
     10       8.7719      0.00000
     11       9.3205      0.00000
     12      10.9393      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2173      1.00000
      2      -4.1992      1.00000
      3      -2.4704      1.00000
      4      -1.8176      1.00000
      5       0.9754      1.00000
      6       1.4165      1.00473
      7       4.9710     -0.00000
      8       4.9917     -0.00000
      9       8.6224      0.00000
     10       8.7719      0.00000
     11       9.3205      0.00000
     12      10.9393      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8542      1.00000
      2      -8.8332      1.00000
      3      -5.6524      1.00000
      4      -1.4988      1.00000
      5       3.0789     -0.00000
      6       5.5914     -0.00000
      7       5.9503     -0.00000
      8       9.1597      0.00000
      9       9.4484      0.00000
     10      10.0581      0.00000
     11      10.1960      0.00000
     12      10.8758      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.8542      1.00000
      2      -8.8332      1.00000
      3      -5.6524      1.00000
      4      -1.4988      1.00000
      5       3.0789     -0.00000
      6       5.5914     -0.00000
      7       5.9503     -0.00000
      8       9.1597      0.00000
      9       9.4484      0.00000
     10      10.0581      0.00000
     11      10.1960      0.00000
     12      10.8758      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8542      1.00000
      2      -8.8332      1.00000
      3      -5.6524      1.00000
      4      -1.4988      1.00000
      5       3.0789     -0.00000
      6       5.5914     -0.00000
      7       5.9503     -0.00000
      8       9.1597      0.00000
      9       9.4484      0.00000
     10      10.0581      0.00000
     11      10.1960      0.00000
     12      10.8758      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6491      1.00000
      2      -7.6200      1.00000
      3      -4.4267      1.00000
      4      -0.3063      1.00000
      5       3.9885     -0.00000
      6       5.2928     -0.00000
      7       6.6228     -0.00000
      8       6.9738     -0.00000
      9       7.0928     -0.00000
     10       7.9723      0.00000
     11       9.5040      0.00000
     12       9.8723      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6491      1.00000
      2      -7.6200      1.00000
      3      -4.4267      1.00000
      4      -0.3063      1.00000
      5       3.9885     -0.00000
      6       5.2928     -0.00000
      7       6.6228     -0.00000
      8       6.9738     -0.00000
      9       7.0928     -0.00000
     10       7.9723      0.00000
     11       9.5040      0.00000
     12       9.8723      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6491      1.00000
      2      -7.6200      1.00000
      3      -4.4267      1.00000
      4      -0.3063      1.00000
      5       3.9885     -0.00000
      6       5.2928     -0.00000
      7       6.6228     -0.00000
      8       6.9738     -0.00000
      9       7.0928     -0.00000
     10       7.9723      0.00000
     11       9.5040      0.00000
     12       9.8723      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6491      1.00000
      2      -7.6200      1.00000
      3      -4.4267      1.00000
      4      -0.3063      1.00000
      5       3.9885     -0.00000
      6       5.2928     -0.00000
      7       6.6228     -0.00000
      8       6.9738     -0.00000
      9       7.0928     -0.00000
     10       7.9723      0.00000
     11       9.5040      0.00000
     12       9.8723      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6491      1.00000
      2      -7.6200      1.00000
      3      -4.4267      1.00000
      4      -0.3063      1.00000
      5       3.9885     -0.00000
      6       5.2928     -0.00000
      7       6.6228     -0.00000
      8       6.9738     -0.00000
      9       7.0928     -0.00000
     10       7.9723      0.00000
     11       9.5040      0.00000
     12       9.8723      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6491      1.00000
      2      -7.6200      1.00000
      3      -4.4267      1.00000
      4      -0.3063      1.00000
      5       3.9885     -0.00000
      6       5.2928     -0.00000
      7       6.6228     -0.00000
      8       6.9738     -0.00000
      9       7.0928     -0.00000
     10       7.9723      0.00000
     11       9.5040      0.00000
     12       9.8723      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8363      1.00000
      2      -5.7947      1.00000
      3      -2.6077      1.00000
      4       0.9475      1.00000
      5       1.8053      0.67409
      6       3.2900     -0.00000
      7       5.6408     -0.00000
      8       6.0940     -0.00000
      9       6.9781     -0.00000
     10       8.2399      0.00000
     11       8.4373      0.00000
     12       8.7672      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8363      1.00000
      2      -5.7947      1.00000
      3      -2.6077      1.00000
      4       0.9475      1.00000
      5       1.8053      0.67409
      6       3.2900     -0.00000
      7       5.6408     -0.00000
      8       6.0940     -0.00000
      9       6.9781     -0.00000
     10       8.2399      0.00000
     11       8.4373      0.00000
     12       8.7672      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8363      1.00000
      2      -5.7947      1.00000
      3      -2.6077      1.00000
      4       0.9475      1.00000
      5       1.8053      0.67409
      6       3.2900     -0.00000
      7       5.6408     -0.00000
      8       6.0940     -0.00000
      9       6.9781     -0.00000
     10       8.2399      0.00000
     11       8.4373      0.00000
     12       8.7672      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8363      1.00000
      2      -5.7947      1.00000
      3      -2.6077      1.00000
      4       0.9475      1.00000
      5       1.8053      0.67409
      6       3.2900     -0.00000
      7       5.6408     -0.00000
      8       6.0940     -0.00000
      9       6.9781     -0.00000
     10       8.2399      0.00000
     11       8.4373      0.00000
     12       8.7672      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8363      1.00000
      2      -5.7947      1.00000
      3      -2.6077      1.00000
      4       0.9475      1.00000
      5       1.8053      0.67409
      6       3.2900     -0.00000
      7       5.6408     -0.00000
      8       6.0940     -0.00000
      9       6.9781     -0.00000
     10       8.2399      0.00000
     11       8.4373      0.00000
     12       8.7672      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8363      1.00000
      2      -5.7947      1.00000
      3      -2.6077      1.00000
      4       0.9475      1.00000
      5       1.8053      0.67409
      6       3.2900     -0.00000
      7       5.6408     -0.00000
      8       6.0940     -0.00000
      9       6.9781     -0.00000
     10       8.2399      0.00000
     11       8.4373      0.00000
     12       8.7672      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4121      1.00000
      2      -3.3816      1.00000
      3      -2.4203      1.00000
      4      -0.5821      1.00000
      5       0.2907      1.00000
      6       2.8716     -0.00000
      7       3.9069     -0.00000
      8       6.1940     -0.00000
      9       6.5663     -0.00000
     10       7.9046      0.00000
     11       8.3550      0.00000
     12      10.1387      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4121      1.00000
      2      -3.3816      1.00000
      3      -2.4203      1.00000
      4      -0.5821      1.00000
      5       0.2907      1.00000
      6       2.8716     -0.00000
      7       3.9069     -0.00000
      8       6.1940     -0.00000
      9       6.5663     -0.00000
     10       7.9045      0.00000
     11       8.3550      0.00000
     12      10.1387      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4121      1.00000
      2      -3.3816      1.00000
      3      -2.4203      1.00000
      4      -0.5821      1.00000
      5       0.2907      1.00000
      6       2.8716     -0.00000
      7       3.9069     -0.00000
      8       6.1940     -0.00000
      9       6.5663     -0.00000
     10       7.9046      0.00000
     11       8.3550      0.00000
     12      10.1387      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4121      1.00000
      2      -3.3816      1.00000
      3      -2.4203      1.00000
      4      -0.5821      1.00000
      5       0.2907      1.00000
      6       2.8716     -0.00000
      7       3.9069     -0.00000
      8       6.1940     -0.00000
      9       6.5663     -0.00000
     10       7.9046      0.00000
     11       8.3550      0.00000
     12      10.1387      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4121      1.00000
      2      -3.3816      1.00000
      3      -2.4203      1.00000
      4      -0.5821      1.00000
      5       0.2907      1.00000
      6       2.8716     -0.00000
      7       3.9069     -0.00000
      8       6.1940     -0.00000
      9       6.5663     -0.00000
     10       7.9046      0.00000
     11       8.3550      0.00000
     12      10.1387      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4121      1.00000
      2      -3.3816      1.00000
      3      -2.4203      1.00000
      4      -0.5821      1.00000
      5       0.2907      1.00000
      6       2.8716     -0.00000
      7       3.9069     -0.00000
      8       6.1940     -0.00000
      9       6.5663     -0.00000
     10       7.9045      0.00000
     11       8.3550      0.00000
     12      10.1387      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.0985      1.00000
      3      -2.9025      1.00000
      4       1.1227      1.00000
      5       3.7486     -0.00000
      6       3.8460     -0.00000
      7       5.4141     -0.00000
      8       5.4609     -0.00000
      9       6.3445     -0.00000
     10       7.7508      0.00000
     11       8.1998      0.00000
     12       8.7382      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.0985      1.00000
      3      -2.9025      1.00000
      4       1.1227      1.00000
      5       3.7486     -0.00000
      6       3.8460     -0.00000
      7       5.4141     -0.00000
      8       5.4609     -0.00000
      9       6.3445     -0.00000
     10       7.7508      0.00000
     11       8.1998      0.00000
     12       8.7382      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1379      1.00000
      2      -6.0985      1.00000
      3      -2.9025      1.00000
      4       1.1227      1.00000
      5       3.7486     -0.00000
      6       3.8460     -0.00000
      7       5.4141     -0.00000
      8       5.4609     -0.00000
      9       6.3445     -0.00000
     10       7.7508      0.00000
     11       8.1998      0.00000
     12       8.7382      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0142      1.00000
      2      -3.9711      1.00000
      3      -0.9337      1.00000
      4       0.1383      1.00000
      5       2.0936     -0.03545
      6       2.7513     -0.00000
      7       3.5708     -0.00000
      8       4.7576     -0.00000
      9       5.5675     -0.00000
     10       7.2777     -0.00000
     11       7.8642      0.00000
     12       8.8422      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0142      1.00000
      2      -3.9711      1.00000
      3      -0.9337      1.00000
      4       0.1383      1.00000
      5       2.0936     -0.03545
      6       2.7513     -0.00000
      7       3.5708     -0.00000
      8       4.7576     -0.00000
      9       5.5675     -0.00000
     10       7.2777     -0.00000
     11       7.8642      0.00000
     12       8.8422      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0142      1.00000
      2      -3.9711      1.00000
      3      -0.9337      1.00000
      4       0.1383      1.00000
      5       2.0936     -0.03545
      6       2.7513     -0.00000
      7       3.5708     -0.00000
      8       4.7576     -0.00000
      9       5.5675     -0.00000
     10       7.2777     -0.00000
     11       7.8642      0.00000
     12       8.8422      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0142      1.00000
      2      -3.9711      1.00000
      3      -0.9337      1.00000
      4       0.1383      1.00000
      5       2.0936     -0.03545
      6       2.7513     -0.00000
      7       3.5708     -0.00000
      8       4.7576     -0.00000
      9       5.5675     -0.00000
     10       7.2777     -0.00000
     11       7.8642      0.00000
     12       8.8422      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0142      1.00000
      2      -3.9711      1.00000
      3      -0.9337      1.00000
      4       0.1383      1.00000
      5       2.0936     -0.03545
      6       2.7513     -0.00000
      7       3.5708     -0.00000
      8       4.7576     -0.00000
      9       5.5675     -0.00000
     10       7.2777     -0.00000
     11       7.8642      0.00000
     12       8.8422      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0142      1.00000
      2      -3.9711      1.00000
      3      -0.9337      1.00000
      4       0.1383      1.00000
      5       2.0936     -0.03545
      6       2.7513     -0.00000
      7       3.5708     -0.00000
      8       4.7576     -0.00000
      9       5.5675     -0.00000
     10       7.2777     -0.00000
     11       7.8642      0.00000
     12       8.8422      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.3077      1.00000
      2      -3.2715      1.00000
      3      -1.5886      1.00000
      4      -0.9065      1.00000
      5       1.7710      0.79440
      6       1.9054      0.26379
      7       3.1165     -0.00000
      8       4.8083     -0.00000
      9       5.8460     -0.00000
     10       5.8747     -0.00000
     11       7.6676      0.00000
     12       9.2728      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3077      1.00000
      2      -3.2715      1.00000
      3      -1.5886      1.00000
      4      -0.9065      1.00000
      5       1.7710      0.79439
      6       1.9054      0.26380
      7       3.1165     -0.00000
      8       4.8083     -0.00000
      9       5.8460     -0.00000
     10       5.8747     -0.00000
     11       7.6676      0.00000
     12       9.2728      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3077      1.00000
      2      -3.2715      1.00000
      3      -1.5886      1.00000
      4      -0.9065      1.00000
      5       1.7710      0.79441
      6       1.9054      0.26379
      7       3.1165     -0.00000
      8       4.8083     -0.00000
      9       5.8460     -0.00000
     10       5.8747     -0.00000
     11       7.6676      0.00000
     12       9.2728      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5833      1.00000
      2      -1.5988      1.00000
      3      -0.6248      1.00000
      4      -0.6221      1.00000
      5       1.1752      1.00001
      6       1.1824      1.00001
      7       2.5573     -0.00000
      8       4.5696     -0.00000
      9       4.9741     -0.00000
     10       5.6273     -0.00000
     11       7.9704      0.00000
     12       8.1786      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.5833      1.00000
      2      -1.5988      1.00000
      3      -0.6248      1.00000
      4      -0.6221      1.00000
      5       1.1752      1.00001
      6       1.1824      1.00001
      7       2.5573     -0.00000
      8       4.5696     -0.00000
      9       4.9741     -0.00000
     10       5.6273     -0.00000
     11       7.9704      0.00000
     12       8.1786      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5833      1.00000
      2      -1.5988      1.00000
      3      -0.6248      1.00000
      4      -0.6221      1.00000
      5       1.1752      1.00001
      6       1.1824      1.00001
      7       2.5573     -0.00000
      8       4.5696     -0.00000
      9       4.9741     -0.00000
     10       5.6273     -0.00000
     11       7.9704      0.00000
     12       8.1786      0.00000
 Fermi energy:         1.8478536957

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7563      1.00000
      2      -9.7401      1.00000
      3      -6.5688      1.00000
      4      -2.3927      1.00000
      5       2.3174     -0.00222
      6       4.8642     -0.00000
      7       5.2227     -0.00000
      8       9.0798      0.00000
      9       9.4296      0.00000
     10      15.0236      0.00000
     11      15.0239      0.00000
     12      15.1478      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4556      1.00000
      2      -9.4380      1.00000
      3      -6.2636      1.00000
      4      -2.0955      1.00000
      5       2.5732     -0.00000
      6       5.1102     -0.00000
      7       5.4671     -0.00000
      8       9.2806      0.00000
      9       9.6524      0.00000
     10      11.4716      0.00000
     11      12.9357      0.00000
     12      13.0504      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4556      1.00000
      2      -9.4380      1.00000
      3      -6.2636      1.00000
      4      -2.0955      1.00000
      5       2.5732     -0.00000
      6       5.1102     -0.00000
      7       5.4671     -0.00000
      8       9.2806      0.00000
      9       9.6524      0.00000
     10      11.4716      0.00000
     11      12.9357      0.00000
     12      13.0504      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4556      1.00000
      2      -9.4380      1.00000
      3      -6.2636      1.00000
      4      -2.0955      1.00000
      5       2.5732     -0.00000
      6       5.1102     -0.00000
      7       5.4671     -0.00000
      8       9.2806      0.00000
      9       9.6524      0.00000
     10      11.4716      0.00000
     11      12.9357      0.00000
     12      13.0504      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5529      1.00000
      2      -8.5300      1.00000
      3      -5.3457      1.00000
      4      -1.1990      1.00000
      5       3.3239     -0.00000
      6       5.7948     -0.00000
      7       6.1738     -0.00000
      8       7.2746     -0.00000
      9       8.8616      0.00000
     10       9.9968      0.00000
     11      10.4569      0.00000
     12      11.4326      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5529      1.00000
      2      -8.5300      1.00000
      3      -5.3457      1.00000
      4      -1.1990      1.00000
      5       3.3240     -0.00000
      6       5.7948     -0.00000
      7       6.1738     -0.00000
      8       7.2746     -0.00000
      9       8.8616      0.00000
     10       9.9968      0.00000
     11      10.4581      0.00000
     12      11.4326      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5529      1.00000
      2      -8.5300      1.00000
      3      -5.3457      1.00000
      4      -1.1990      1.00000
      5       3.3239     -0.00000
      6       5.7948     -0.00000
      7       6.1738     -0.00000
      8       7.2746     -0.00000
      9       8.8616      0.00000
     10       9.9968      0.00000
     11      10.4570      0.00000
     12      11.4326      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0456      1.00000
      2      -7.0120      1.00000
      3      -3.8156      1.00000
      4       0.2664      1.00000
      5       2.9579     -0.00000
      6       4.6018     -0.00000
      7       5.1245     -0.00000
      8       7.0839     -0.00000
      9       7.4559      0.00000
     10       7.8329      0.00000
     11      10.2635      0.00000
     12      11.0018      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0456      1.00000
      2      -7.0120      1.00000
      3      -3.8156      1.00000
      4       0.2664      1.00000
      5       2.9579     -0.00000
      6       4.6018     -0.00000
      7       5.1245     -0.00000
      8       7.0839     -0.00000
      9       7.4559      0.00000
     10       7.8329      0.00000
     11      10.2635      0.00000
     12      11.0018      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0456      1.00000
      2      -7.0120      1.00000
      3      -3.8156      1.00000
      4       0.2664      1.00000
      5       2.9579     -0.00000
      6       4.6018     -0.00000
      7       5.1245     -0.00000
      8       7.0839     -0.00000
      9       7.4559      0.00000
     10       7.8329      0.00000
     11      10.2635      0.00000
     12      11.0018      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9288      1.00000
      2      -4.8842      1.00000
      3      -1.8101      1.00000
      4      -0.7626      1.00000
      5       1.2692      1.00017
      6       2.4903     -0.00003
      7       4.3422     -0.00000
      8       6.4147     -0.00000
      9       7.9749      0.00000
     10       8.8513      0.00000
     11       9.1775      0.00000
     12       9.5570      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9288      1.00000
      2      -4.8842      1.00000
      3      -1.8101      1.00000
      4      -0.7626      1.00000
      5       1.2692      1.00017
      6       2.4903     -0.00003
      7       4.3422     -0.00000
      8       6.4147     -0.00000
      9       7.9749      0.00000
     10       8.8513      0.00000
     11       9.1776      0.00000
     12       9.5570      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9288      1.00000
      2      -4.8842      1.00000
      3      -1.8101      1.00000
      4      -0.7626      1.00000
      5       1.2692      1.00017
      6       2.4903     -0.00003
      7       4.3422     -0.00000
      8       6.4147     -0.00000
      9       7.9749      0.00000
     10       8.8513      0.00000
     11       9.1775      0.00000
     12       9.5570      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2169      1.00000
      2      -4.1988      1.00000
      3      -2.4701      1.00000
      4      -1.8174      1.00000
      5       0.9759      1.00000
      6       1.4170      1.00477
      7       4.9714     -0.00000
      8       4.9922     -0.00000
      9       8.6226      0.00000
     10       8.7721      0.00000
     11       9.3208      0.00000
     12      10.9395      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2169      1.00000
      2      -4.1988      1.00000
      3      -2.4701      1.00000
      4      -1.8174      1.00000
      5       0.9759      1.00000
      6       1.4170      1.00477
      7       4.9714     -0.00000
      8       4.9922     -0.00000
      9       8.6226      0.00000
     10       8.7721      0.00000
     11       9.3208      0.00000
     12      10.9395      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2169      1.00000
      2      -4.1988      1.00000
      3      -2.4701      1.00000
      4      -1.8174      1.00000
      5       0.9759      1.00000
      6       1.4170      1.00477
      7       4.9714     -0.00000
      8       4.9922     -0.00000
      9       8.6226      0.00000
     10       8.7721      0.00000
     11       9.3208      0.00000
     12      10.9395      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8539      1.00000
      2      -8.8329      1.00000
      3      -5.6519      1.00000
      4      -1.4982      1.00000
      5       3.0791     -0.00000
      6       5.5915     -0.00000
      7       5.9504     -0.00000
      8       9.1599      0.00000
      9       9.4487      0.00000
     10      10.0584      0.00000
     11      10.1960      0.00000
     12      10.8760      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.8539      1.00000
      2      -8.8329      1.00000
      3      -5.6519      1.00000
      4      -1.4982      1.00000
      5       3.0791     -0.00000
      6       5.5915     -0.00000
      7       5.9504     -0.00000
      8       9.1599      0.00000
      9       9.4487      0.00000
     10      10.0584      0.00000
     11      10.1960      0.00000
     12      10.8760      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8539      1.00000
      2      -8.8329      1.00000
      3      -5.6519      1.00000
      4      -1.4982      1.00000
      5       3.0791     -0.00000
      6       5.5915     -0.00000
      7       5.9504     -0.00000
      8       9.1599      0.00000
      9       9.4487      0.00000
     10      10.0584      0.00000
     11      10.1960      0.00000
     12      10.8760      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6487      1.00000
      2      -7.6197      1.00000
      3      -4.4263      1.00000
      4      -0.3057      1.00000
      5       3.9888     -0.00000
      6       5.2931     -0.00000
      7       6.6229     -0.00000
      8       6.9739     -0.00000
      9       7.0930     -0.00000
     10       7.9726      0.00000
     11       9.5042      0.00000
     12       9.8726      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6487      1.00000
      2      -7.6197      1.00000
      3      -4.4263      1.00000
      4      -0.3057      1.00000
      5       3.9888     -0.00000
      6       5.2931     -0.00000
      7       6.6229     -0.00000
      8       6.9739     -0.00000
      9       7.0930     -0.00000
     10       7.9726      0.00000
     11       9.5042      0.00000
     12       9.8726      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6487      1.00000
      2      -7.6197      1.00000
      3      -4.4263      1.00000
      4      -0.3057      1.00000
      5       3.9888     -0.00000
      6       5.2931     -0.00000
      7       6.6229     -0.00000
      8       6.9739     -0.00000
      9       7.0930     -0.00000
     10       7.9726      0.00000
     11       9.5042      0.00000
     12       9.8726      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6487      1.00000
      2      -7.6197      1.00000
      3      -4.4263      1.00000
      4      -0.3057      1.00000
      5       3.9888     -0.00000
      6       5.2931     -0.00000
      7       6.6229     -0.00000
      8       6.9739     -0.00000
      9       7.0930     -0.00000
     10       7.9726      0.00000
     11       9.5042      0.00000
     12       9.8726      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6487      1.00000
      2      -7.6197      1.00000
      3      -4.4263      1.00000
      4      -0.3057      1.00000
      5       3.9888     -0.00000
      6       5.2931     -0.00000
      7       6.6229     -0.00000
      8       6.9739     -0.00000
      9       7.0930     -0.00000
     10       7.9726      0.00000
     11       9.5042      0.00000
     12       9.8726      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6487      1.00000
      2      -7.6197      1.00000
      3      -4.4263      1.00000
      4      -0.3057      1.00000
      5       3.9888     -0.00000
      6       5.2931     -0.00000
      7       6.6229     -0.00000
      8       6.9739     -0.00000
      9       7.0930     -0.00000
     10       7.9726      0.00000
     11       9.5042      0.00000
     12       9.8726      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8359      1.00000
      2      -5.7944      1.00000
      3      -2.6073      1.00000
      4       0.9478      1.00000
      5       1.8061      0.67134
      6       3.2903     -0.00000
      7       5.6411     -0.00000
      8       6.0944     -0.00000
      9       6.9783     -0.00000
     10       8.2400      0.00000
     11       8.4374      0.00000
     12       8.7673      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8359      1.00000
      2      -5.7944      1.00000
      3      -2.6073      1.00000
      4       0.9478      1.00000
      5       1.8061      0.67135
      6       3.2903     -0.00000
      7       5.6411     -0.00000
      8       6.0944     -0.00000
      9       6.9783     -0.00000
     10       8.2400      0.00000
     11       8.4374      0.00000
     12       8.7673      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8359      1.00000
      2      -5.7944      1.00000
      3      -2.6073      1.00000
      4       0.9478      1.00000
      5       1.8061      0.67134
      6       3.2903     -0.00000
      7       5.6411     -0.00000
      8       6.0944     -0.00000
      9       6.9783     -0.00000
     10       8.2400      0.00000
     11       8.4374      0.00000
     12       8.7673      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8359      1.00000
      2      -5.7944      1.00000
      3      -2.6073      1.00000
      4       0.9478      1.00000
      5       1.8061      0.67134
      6       3.2903     -0.00000
      7       5.6411     -0.00000
      8       6.0944     -0.00000
      9       6.9783     -0.00000
     10       8.2400      0.00000
     11       8.4374      0.00000
     12       8.7673      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8359      1.00000
      2      -5.7944      1.00000
      3      -2.6073      1.00000
      4       0.9478      1.00000
      5       1.8061      0.67134
      6       3.2903     -0.00000
      7       5.6411     -0.00000
      8       6.0944     -0.00000
      9       6.9783     -0.00000
     10       8.2400      0.00000
     11       8.4374      0.00000
     12       8.7673      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8359      1.00000
      2      -5.7944      1.00000
      3      -2.6073      1.00000
      4       0.9478      1.00000
      5       1.8061      0.67135
      6       3.2903     -0.00000
      7       5.6411     -0.00000
      8       6.0944     -0.00000
      9       6.9783     -0.00000
     10       8.2400      0.00000
     11       8.4374      0.00000
     12       8.7673      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4118      1.00000
      2      -3.3813      1.00000
      3      -2.4199      1.00000
      4      -0.5818      1.00000
      5       0.2912      1.00000
      6       2.8720     -0.00000
      7       3.9074     -0.00000
      8       6.1943     -0.00000
      9       6.5668     -0.00000
     10       7.9048      0.00000
     11       8.3551      0.00000
     12      10.1388      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4118      1.00000
      2      -3.3813      1.00000
      3      -2.4199      1.00000
      4      -0.5818      1.00000
      5       0.2912      1.00000
      6       2.8720     -0.00000
      7       3.9074     -0.00000
      8       6.1943     -0.00000
      9       6.5668     -0.00000
     10       7.9048      0.00000
     11       8.3551      0.00000
     12      10.1388      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4118      1.00000
      2      -3.3813      1.00000
      3      -2.4199      1.00000
      4      -0.5818      1.00000
      5       0.2912      1.00000
      6       2.8720     -0.00000
      7       3.9074     -0.00000
      8       6.1943     -0.00000
      9       6.5668     -0.00000
     10       7.9048      0.00000
     11       8.3551      0.00000
     12      10.1388      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4118      1.00000
      2      -3.3813      1.00000
      3      -2.4199      1.00000
      4      -0.5818      1.00000
      5       0.2912      1.00000
      6       2.8720     -0.00000
      7       3.9074     -0.00000
      8       6.1943     -0.00000
      9       6.5668     -0.00000
     10       7.9048      0.00000
     11       8.3551      0.00000
     12      10.1388      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4118      1.00000
      2      -3.3813      1.00000
      3      -2.4199      1.00000
      4      -0.5818      1.00000
      5       0.2912      1.00000
      6       2.8720     -0.00000
      7       3.9074     -0.00000
      8       6.1943     -0.00000
      9       6.5668     -0.00000
     10       7.9048      0.00000
     11       8.3551      0.00000
     12      10.1388      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4118      1.00000
      2      -3.3813      1.00000
      3      -2.4199      1.00000
      4      -0.5818      1.00000
      5       0.2912      1.00000
      6       2.8720     -0.00000
      7       3.9074     -0.00000
      8       6.1943     -0.00000
      9       6.5668     -0.00000
     10       7.9048      0.00000
     11       8.3551      0.00000
     12      10.1388      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1376      1.00000
      2      -6.0982      1.00000
      3      -2.9021      1.00000
      4       1.1233      1.00000
      5       3.7490     -0.00000
      6       3.8464     -0.00000
      7       5.4143     -0.00000
      8       5.4612     -0.00000
      9       6.3446     -0.00000
     10       7.7510      0.00000
     11       8.1966      0.00000
     12       8.8061      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.1376      1.00000
      2      -6.0982      1.00000
      3      -2.9021      1.00000
      4       1.1233      1.00000
      5       3.7491     -0.00000
      6       3.8464     -0.00000
      7       5.4143     -0.00000
      8       5.4612     -0.00000
      9       6.3446     -0.00000
     10       7.7510      0.00000
     11       8.1970      0.00000
     12       8.7981      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1376      1.00000
      2      -6.0982      1.00000
      3      -2.9021      1.00000
      4       1.1233      1.00000
      5       3.7491     -0.00000
      6       3.8464     -0.00000
      7       5.4143     -0.00000
      8       5.4612     -0.00000
      9       6.3446     -0.00000
     10       7.7510      0.00000
     11       8.1966      0.00000
     12       8.8274      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0138      1.00000
      2      -3.9709      1.00000
      3      -0.9332      1.00000
      4       0.1387      1.00000
      5       2.0940     -0.03544
      6       2.7516     -0.00000
      7       3.5714     -0.00000
      8       4.7579     -0.00000
      9       5.5679     -0.00000
     10       7.2779     -0.00000
     11       7.8645      0.00000
     12       8.8425      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0138      1.00000
      2      -3.9709      1.00000
      3      -0.9332      1.00000
      4       0.1387      1.00000
      5       2.0940     -0.03544
      6       2.7516     -0.00000
      7       3.5714     -0.00000
      8       4.7579     -0.00000
      9       5.5679     -0.00000
     10       7.2779     -0.00000
     11       7.8645      0.00000
     12       8.8425      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0138      1.00000
      2      -3.9709      1.00000
      3      -0.9332      1.00000
      4       0.1387      1.00000
      5       2.0940     -0.03544
      6       2.7516     -0.00000
      7       3.5714     -0.00000
      8       4.7579     -0.00000
      9       5.5679     -0.00000
     10       7.2779     -0.00000
     11       7.8645      0.00000
     12       8.8425      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0138      1.00000
      2      -3.9709      1.00000
      3      -0.9332      1.00000
      4       0.1387      1.00000
      5       2.0940     -0.03544
      6       2.7516     -0.00000
      7       3.5714     -0.00000
      8       4.7579     -0.00000
      9       5.5679     -0.00000
     10       7.2779     -0.00000
     11       7.8645      0.00000
     12       8.8425      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0138      1.00000
      2      -3.9709      1.00000
      3      -0.9332      1.00000
      4       0.1387      1.00000
      5       2.0940     -0.03544
      6       2.7516     -0.00000
      7       3.5714     -0.00000
      8       4.7579     -0.00000
      9       5.5679     -0.00000
     10       7.2779     -0.00000
     11       7.8645      0.00000
     12       8.8425      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0138      1.00000
      2      -3.9709      1.00000
      3      -0.9332      1.00000
      4       0.1387      1.00000
      5       2.0940     -0.03544
      6       2.7516     -0.00000
      7       3.5714     -0.00000
      8       4.7579     -0.00000
      9       5.5679     -0.00000
     10       7.2779     -0.00000
     11       7.8645      0.00000
     12       8.8425      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.3074      1.00000
      2      -3.2711      1.00000
      3      -1.5883      1.00000
      4      -0.9063      1.00000
      5       1.7715      0.79276
      6       1.9059      0.26229
      7       3.1168     -0.00000
      8       4.8087     -0.00000
      9       5.8465     -0.00000
     10       5.8751     -0.00000
     11       7.6680      0.00000
     12       9.2730      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3074      1.00000
      2      -3.2711      1.00000
      3      -1.5883      1.00000
      4      -0.9063      1.00000
      5       1.7715      0.79278
      6       1.9059      0.26229
      7       3.1168     -0.00000
      8       4.8087     -0.00000
      9       5.8465     -0.00000
     10       5.8751     -0.00000
     11       7.6680      0.00000
     12       9.2730      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3074      1.00000
      2      -3.2711      1.00000
      3      -1.5883      1.00000
      4      -0.9063      1.00000
      5       1.7715      0.79276
      6       1.9059      0.26228
      7       3.1168     -0.00000
      8       4.8087     -0.00000
      9       5.8465     -0.00000
     10       5.8751     -0.00000
     11       7.6680      0.00000
     12       9.2730      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5829      1.00000
      2      -1.5985      1.00000
      3      -0.6245      1.00000
      4      -0.6217      1.00000
      5       1.1755      1.00001
      6       1.1827      1.00001
      7       2.5578     -0.00000
      8       4.5702     -0.00000
      9       4.9745     -0.00000
     10       5.6278     -0.00000
     11       7.9708      0.00000
     12       8.1790      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.5829      1.00000
      2      -1.5985      1.00000
      3      -0.6245      1.00000
      4      -0.6217      1.00000
      5       1.1755      1.00001
      6       1.1827      1.00001
      7       2.5577     -0.00000
      8       4.5701     -0.00000
      9       4.9745     -0.00000
     10       5.6278     -0.00000
     11       7.9708      0.00000
     12       8.1790      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5829      1.00000
      2      -1.5985      1.00000
      3      -0.6245      1.00000
      4      -0.6217      1.00000
      5       1.1755      1.00001
      6       1.1827      1.00001
      7       2.5578     -0.00000
      8       4.5701     -0.00000
      9       4.9745     -0.00000
     10       5.6278     -0.00000
     11       7.9708      0.00000
     12       8.1790      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.113  13.852  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.852  23.643  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.878  -0.000   0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.793   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.800  -0.000
 -0.000  -0.000   0.000  -0.000   5.470   0.000  -0.000  15.793
 pseudopotential strength for first ion, spin component:           2
  8.113  13.852  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.852  23.643  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.470  -0.000   0.000
 -0.002  -0.003  -0.000   1.878  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.470
 -0.000  -0.000   5.470  -0.000   0.000  15.793  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.800  -0.000
 -0.000  -0.000   0.000  -0.000   5.470   0.000  -0.000  15.793
 total augmentation occupancy for first ion, spin component:           1
115.320 -61.596   0.000  -0.328   0.000  -0.000   0.016  -0.000
-61.596  32.901  -0.000   0.166  -0.000   0.000  -0.007   0.000
  0.000  -0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.328   0.166  -0.000   1.702   0.000  -0.000  -0.261   0.000
  0.000  -0.000  -0.000   0.000   2.090   0.000  -0.000  -0.324
 -0.000   0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
  0.016  -0.007   0.000  -0.261  -0.000   0.000   0.040  -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
  0.004  -0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000
 -0.002   0.001   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
 -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     71.2793: real time     71.7537
    FORNL :  cpu time      0.2685: real time      0.2717
    FORCOR:  cpu time      1.7782: real time      1.7874
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.339E-05 0.108E-04 0.119E+03   -.816E-13 -.465E-13 -.118E+03   -.421E-05 -.108E-04 -.837E+00
   0.443E-06 0.310E-05 -.656E-02   0.120E-12 0.735E-13 0.630E-02   -.410E-06 -.374E-05 -.272E-02
   -.636E-05 0.123E-04 -.119E+03   -.440E-13 -.275E-13 0.118E+03   0.688E-05 -.124E-04 0.821E+00
 -----------------------------------------------------------------------------------------------
   -.209E-05 0.280E-04 0.116E-01   -.554E-14 -.486E-15 -.142E-13   0.225E-05 -.269E-04 -.189E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001      0.000000      0.011084
      2.85746      1.64976      2.36949         0.000001     -0.000000     -0.000362
      0.00000      0.00000      4.73944         0.000001      0.000000     -0.010722
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.008266


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.06012103 eV

  energy  without entropy=       -8.05271673  energy(sigma->0) =       -8.05765293
 
 d Force = 0.1791363E-03[-0.219E-03, 0.577E-03]  d Energy = 0.2107266E-03-0.316E-04
 d Force = 0.2349761E+01[ 0.234E+01, 0.235E+01]  d Ewald  = 0.2349762E+01-0.155E-05


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


    POTLOK:  cpu time      1.7739: real time      1.7832


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.555E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.4365
 eigenvalue spectrum of G is 14.4365


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


    WAVPRE:  cpu time      0.0046: real time      0.0692
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0350: real time      0.0352
    POTLOK:  cpu time      1.7771: real time      1.7867
    EDDIAG:  cpu time    109.6436: real time    110.4327
    CHARGE:  cpu time      0.1205: real time      0.1216
 writing wavefunctions
     LOOP+:  cpu time   1746.4894: real time   1759.4363


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


    POTLOK:  cpu time      0.5541: real time      0.5584
    SETDIJ:  cpu time      1.2333: real time      1.2383
    TRIAL :  cpu time    109.6649: real time    110.4744
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1204: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time    111.5792: real time    112.3997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2955136E-03  (-0.1405275E-03)
 number of electron       9.0000000 magnetization       0.0005654
 augmentation part       -0.0021800 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.84944426
  -Hartree energ DENC   =      -319.59858158
  -exchange      EXHF   =        19.59293653
  -V(xc)+E(xc)   XCENC  =       -50.27164167
  PAW double counting   =     61204.67133619   -61144.09083568
  entropy T*S    EENTRO =        -0.00745783
  eigenvalues    EBANDS =       -32.43093155
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05981865 eV

  energy without entropy =       -8.05236082  energy(sigma->0) =       -8.05733271
  exchange ACFDT corr.  =        -0.00807697  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5580
    SETDIJ:  cpu time      1.2227: real time      1.2280
    TRIAL :  cpu time    109.4896: real time    110.2901
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1209: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time    111.3900: real time    112.2012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184601E-03  (-0.1176765E-03)
 number of electron       9.0000000 magnetization       0.0005722
 augmentation part       -0.0021715 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.84944426
  -Hartree energ DENC   =      -319.67169887
  -exchange      EXHF   =        19.59365861
  -V(xc)+E(xc)   XCENC  =       -50.27137886
  PAW double counting   =     61212.18766621   -61151.60717677
  entropy T*S    EENTRO =        -0.00747329
  eigenvalues    EBANDS =       -32.35889006
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05993711 eV

  energy without entropy =       -8.05246382  energy(sigma->0) =       -8.05744601
  exchange ACFDT corr.  =        -0.00809545  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5579
    SETDIJ:  cpu time      1.2338: real time      1.2387
    TRIAL :  cpu time    109.5862: real time    110.3845
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1206: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time    111.4965: real time    112.3055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9219340E-04  (-0.6322383E-04)
 number of electron       9.0000000 magnetization       0.0005799
 augmentation part       -0.0021639 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.84944426
  -Hartree energ DENC   =      -319.74410085
  -exchange      EXHF   =        19.59441710
  -V(xc)+E(xc)   XCENC  =       -50.27109763
  PAW double counting   =     61222.26250452   -61161.68201300
  entropy T*S    EENTRO =        -0.00747919
  eigenvalues    EBANDS =       -32.28760664
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06002930 eV

  energy without entropy =       -8.05255011  energy(sigma->0) =       -8.05753624
  exchange ACFDT corr.  =        -0.00811299  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5575
    SETDIJ:  cpu time      1.2341: real time      1.2392
    TRIAL :  cpu time    109.4543: real time    110.2523
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1207: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time    111.3658: real time    112.1742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4962114E-04  (-0.3444593E-04)
 number of electron       9.0000000 magnetization       0.0005881
 augmentation part       -0.0021580 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.84944426
  -Hartree energ DENC   =      -319.78011353
  -exchange      EXHF   =        19.59486721
  -V(xc)+E(xc)   XCENC  =       -50.27093183
  PAW double counting   =     61231.30662751   -61170.72615050
  entropy T*S    EENTRO =        -0.00747615
  eigenvalues    EBANDS =       -32.25223907
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06007892 eV

  energy without entropy =       -8.05260278  energy(sigma->0) =       -8.05758688
  exchange ACFDT corr.  =        -0.00811999  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5587
    SETDIJ:  cpu time      1.2137: real time      1.2186
    TRIAL :  cpu time    109.4563: real time    110.2534
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1210: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time    111.3483: real time    112.1556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2792820E-04  (-0.2008173E-04)
 number of electron       9.0000000 magnetization       0.0005964
 augmentation part       -0.0021533 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.84944426
  -Hartree energ DENC   =      -319.78055004
  -exchange      EXHF   =        19.59497842
  -V(xc)+E(xc)   XCENC  =       -50.27089372
  PAW double counting   =     61238.32285707   -61177.74234224
  entropy T*S    EENTRO =        -0.00746923
  eigenvalues    EBANDS =       -32.25202066
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06010685 eV

  energy without entropy =       -8.05263762  energy(sigma->0) =       -8.05761711
  exchange ACFDT corr.  =        -0.00811708  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5535: real time      0.5579
    SETDIJ:  cpu time      1.2306: real time      1.2356
    TRIAL :  cpu time    109.4415: real time    110.2373
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1210: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time    111.3495: real time    112.1557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1629290E-04  (-0.1105579E-04)
 number of electron       9.0000000 magnetization       0.0006049
 augmentation part       -0.0021493 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.84944426
  -Hartree energ DENC   =      -319.76336473
  -exchange      EXHF   =        19.59488599
  -V(xc)+E(xc)   XCENC  =       -50.27093065
  PAW double counting   =     61243.97521338   -61183.39467842
  entropy T*S    EENTRO =        -0.00746325
  eigenvalues    EBANDS =       -32.26911996
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06012315 eV

  energy without entropy =       -8.05265990  energy(sigma->0) =       -8.05763540
  exchange ACFDT corr.  =        -0.00810991  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5536: real time      0.5579
    SETDIJ:  cpu time      1.2334: real time      1.2383
    TRIAL :  cpu time    109.3781: real time    110.1709
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    109.3564: real time    110.1336
    CHARGE:  cpu time      0.1199: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time    220.6444: real time    222.2249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8862669E-05  (-0.6236919E-05)
 number of electron       9.0000000 magnetization       0.0006135
 augmentation part       -0.0021455 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.84944426
  -Hartree energ DENC   =      -319.74625336
  -exchange      EXHF   =        19.59465628
  -V(xc)+E(xc)   XCENC  =       -50.27098254
  PAW double counting   =     61249.00694853   -61188.42639844
  entropy T*S    EENTRO =        -0.00746032
  eigenvalues    EBANDS =       -32.28607109
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06013201 eV

  energy without entropy =       -8.05267168  energy(sigma->0) =       -8.05764523
  exchange ACFDT corr.  =        -0.00810379  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8482


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2869       2 -71.1769       3 -71.2878
 
 
 
 E-fermi :   1.8453     XC(G=0):  -4.4075     alpha+bet : -7.1006

 Fermi energy:         1.8452559180

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7641      1.00000
      2      -9.7442      1.00000
      3      -6.5667      1.00000
      4      -2.3935      1.00000
      5       2.3218     -0.00193
      6       4.8661     -0.00000
      7       5.2239     -0.00000
      8       9.0828      0.00000
      9       9.4291      0.00000
     10      15.0162      0.00000
     11      15.0165      0.00000
     12      15.1404      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4635      1.00000
      2      -9.4421      1.00000
      3      -6.2615      1.00000
      4      -2.0962      1.00000
      5       2.5775     -0.00000
      6       5.1120     -0.00000
      7       5.4683     -0.00000
      8       9.2833      0.00000
      9       9.6518      0.00000
     10      11.4648      0.00000
     11      12.9320      0.00000
     12      13.0429      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4635      1.00000
      2      -9.4421      1.00000
      3      -6.2615      1.00000
      4      -2.0962      1.00000
      5       2.5775     -0.00000
      6       5.1120     -0.00000
      7       5.4683     -0.00000
      8       9.2833      0.00000
      9       9.6518      0.00000
     10      11.4648      0.00000
     11      12.9320      0.00000
     12      13.0429      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4635      1.00000
      2      -9.4421      1.00000
      3      -6.2615      1.00000
      4      -2.0962      1.00000
      5       2.5775     -0.00000
      6       5.1120     -0.00000
      7       5.4683     -0.00000
      8       9.2833      0.00000
      9       9.6518      0.00000
     10      11.4648      0.00000
     11      12.9320      0.00000
     12      13.0429      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5608      1.00000
      2      -8.5341      1.00000
      3      -5.3436      1.00000
      4      -1.1998      1.00000
      5       3.3280     -0.00000
      6       5.7961     -0.00000
      7       6.1746     -0.00000
      8       7.2681     -0.00000
      9       8.8582      0.00000
     10       9.9995      0.00000
     11      10.4557      0.00000
     12      11.4250      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5608      1.00000
      2      -8.5341      1.00000
      3      -5.3436      1.00000
      4      -1.1998      1.00000
      5       3.3280     -0.00000
      6       5.7961     -0.00000
      7       6.1746     -0.00000
      8       7.2681     -0.00000
      9       8.8582      0.00000
     10       9.9995      0.00000
     11      10.4557      0.00000
     12      11.4250      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5608      1.00000
      2      -8.5341      1.00000
      3      -5.3436      1.00000
      4      -1.1998      1.00000
      5       3.3280     -0.00000
      6       5.7961     -0.00000
      7       6.1746     -0.00000
      8       7.2681     -0.00000
      9       8.8582      0.00000
     10       9.9995      0.00000
     11      10.4557      0.00000
     12      11.4250      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0536      1.00000
      2      -7.0161      1.00000
      3      -3.8135      1.00000
      4       0.2655      1.00000
      5       2.9503     -0.00000
      6       4.6025     -0.00000
      7       5.1238     -0.00000
      8       7.0859     -0.00000
      9       7.4573      0.00000
     10       7.8344      0.00000
     11      10.2558      0.00000
     12      10.9978      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0536      1.00000
      2      -7.0161      1.00000
      3      -3.8135      1.00000
      4       0.2655      1.00000
      5       2.9503     -0.00000
      6       4.6025     -0.00000
      7       5.1238     -0.00000
      8       7.0859     -0.00000
      9       7.4573      0.00000
     10       7.8344      0.00000
     11      10.2558      0.00000
     12      10.9978      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0536      1.00000
      2      -7.0161      1.00000
      3      -3.8135      1.00000
      4       0.2655      1.00000
      5       2.9503     -0.00000
      6       4.6025     -0.00000
      7       5.1238     -0.00000
      8       7.0859     -0.00000
      9       7.4573      0.00000
     10       7.8344      0.00000
     11      10.2558      0.00000
     12      10.9978      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9369      1.00000
      2      -4.8884      1.00000
      3      -1.8095      1.00000
      4      -0.7692      1.00000
      5       1.2654      1.00016
      6       2.4895     -0.00003
      7       4.3445     -0.00000
      8       6.4188     -0.00000
      9       7.9746      0.00000
     10       8.8524      0.00000
     11       9.5493      0.00000
     12      10.0643      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9369      1.00000
      2      -4.8884      1.00000
      3      -1.8095      1.00000
      4      -0.7692      1.00000
      5       1.2654      1.00016
      6       2.4895     -0.00003
      7       4.3445     -0.00000
      8       6.4188     -0.00000
      9       7.9746      0.00000
     10       8.8523      0.00000
     11       9.4041      0.00000
     12       9.5490      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9369      1.00000
      2      -4.8884      1.00000
      3      -1.8095      1.00000
      4      -0.7692      1.00000
      5       1.2654      1.00016
      6       2.4895     -0.00003
      7       4.3445     -0.00000
      8       6.4188     -0.00000
      9       7.9746      0.00000
     10       8.8523      0.00000
     11       9.1806      0.00000
     12       9.5494      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2251      1.00000
      2      -4.2071      1.00000
      3      -2.4750      1.00000
      4      -1.8206      1.00000
      5       0.9782      1.00000
      6       1.4192      1.00507
      7       4.9707     -0.00000
      8       4.9924     -0.00000
      9       8.6272      0.00000
     10       8.7731      0.00000
     11       9.3131      0.00000
     12      10.9354      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2251      1.00000
      2      -4.2071      1.00000
      3      -2.4750      1.00000
      4      -1.8206      1.00000
      5       0.9782      1.00000
      6       1.4192      1.00507
      7       4.9707     -0.00000
      8       4.9924     -0.00000
      9       8.6272      0.00000
     10       8.7731      0.00000
     11       9.3131      0.00000
     12      10.9354      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2251      1.00000
      2      -4.2071      1.00000
      3      -2.4750      1.00000
      4      -1.8206      1.00000
      5       0.9782      1.00000
      6       1.4192      1.00507
      7       4.9707     -0.00000
      8       4.9924     -0.00000
      9       8.6272      0.00000
     10       8.7731      0.00000
     11       9.3131      0.00000
     12      10.9354      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8618      1.00000
      2      -8.8370      1.00000
      3      -5.6498      1.00000
      4      -1.4990      1.00000
      5       3.0833     -0.00000
      6       5.5932     -0.00000
      7       5.9516     -0.00000
      8       9.1547      0.00000
      9       9.4421      0.00000
     10      10.0588      0.00000
     11      10.1959      0.00000
     12      10.8720      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.8618      1.00000
      2      -8.8370      1.00000
      3      -5.6498      1.00000
      4      -1.4990      1.00000
      5       3.0833     -0.00000
      6       5.5932     -0.00000
      7       5.9516     -0.00000
      8       9.1547      0.00000
      9       9.4421      0.00000
     10      10.0588      0.00000
     11      10.1959      0.00000
     12      10.8720      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8618      1.00000
      2      -8.8370      1.00000
      3      -5.6498      1.00000
      4      -1.4990      1.00000
      5       3.0833     -0.00000
      6       5.5932     -0.00000
      7       5.9516     -0.00000
      8       9.1547      0.00000
      9       9.4421      0.00000
     10      10.0588      0.00000
     11      10.1959      0.00000
     12      10.8720      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6567      1.00000
      2      -7.6238      1.00000
      3      -4.4241      1.00000
      4      -0.3065      1.00000
      5       3.9913     -0.00000
      6       5.2872     -0.00000
      7       6.6236     -0.00000
      8       6.9750     -0.00000
      9       7.0894     -0.00000
     10       7.9663      0.00000
     11       9.5026      0.00000
     12       9.8732      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6567      1.00000
      2      -7.6238      1.00000
      3      -4.4241      1.00000
      4      -0.3065      1.00000
      5       3.9913     -0.00000
      6       5.2872     -0.00000
      7       6.6236     -0.00000
      8       6.9750     -0.00000
      9       7.0894     -0.00000
     10       7.9663      0.00000
     11       9.5026      0.00000
     12       9.8732      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6567      1.00000
      2      -7.6238      1.00000
      3      -4.4241      1.00000
      4      -0.3065      1.00000
      5       3.9913     -0.00000
      6       5.2872     -0.00000
      7       6.6236     -0.00000
      8       6.9750     -0.00000
      9       7.0894     -0.00000
     10       7.9663      0.00000
     11       9.5026      0.00000
     12       9.8732      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6567      1.00000
      2      -7.6238      1.00000
      3      -4.4241      1.00000
      4      -0.3065      1.00000
      5       3.9913     -0.00000
      6       5.2872     -0.00000
      7       6.6236     -0.00000
      8       6.9750     -0.00000
      9       7.0894     -0.00000
     10       7.9663      0.00000
     11       9.5026      0.00000
     12       9.8732      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6567      1.00000
      2      -7.6238      1.00000
      3      -4.4241      1.00000
      4      -0.3065      1.00000
      5       3.9913     -0.00000
      6       5.2872     -0.00000
      7       6.6236     -0.00000
      8       6.9750     -0.00000
      9       7.0894     -0.00000
     10       7.9663      0.00000
     11       9.5026      0.00000
     12       9.8732      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6567      1.00000
      2      -7.6238      1.00000
      3      -4.4241      1.00000
      4      -0.3065      1.00000
      5       3.9913     -0.00000
      6       5.2872     -0.00000
      7       6.6236     -0.00000
      8       6.9750     -0.00000
      9       7.0894     -0.00000
     10       7.9663      0.00000
     11       9.5026      0.00000
     12       9.8732      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8439      1.00000
      2      -5.7986      1.00000
      3      -2.6052      1.00000
      4       0.9424      1.00000
      5       1.8026      0.67744
      6       3.2863     -0.00000
      7       5.6437     -0.00000
      8       6.0957     -0.00000
      9       6.9740     -0.00000
     10       8.2409      0.00000
     11       8.4386      0.00000
     12       8.7648      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8439      1.00000
      2      -5.7986      1.00000
      3      -2.6052      1.00000
      4       0.9424      1.00000
      5       1.8026      0.67744
      6       3.2863     -0.00000
      7       5.6437     -0.00000
      8       6.0957     -0.00000
      9       6.9740     -0.00000
     10       8.2409      0.00000
     11       8.4386      0.00000
     12       8.7648      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8439      1.00000
      2      -5.7986      1.00000
      3      -2.6052      1.00000
      4       0.9424      1.00000
      5       1.8026      0.67745
      6       3.2863     -0.00000
      7       5.6437     -0.00000
      8       6.0957     -0.00000
      9       6.9740     -0.00000
     10       8.2409      0.00000
     11       8.4386      0.00000
     12       8.7648      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8439      1.00000
      2      -5.7986      1.00000
      3      -2.6052      1.00000
      4       0.9424      1.00000
      5       1.8026      0.67744
      6       3.2863     -0.00000
      7       5.6437     -0.00000
      8       6.0957     -0.00000
      9       6.9740     -0.00000
     10       8.2409      0.00000
     11       8.4386      0.00000
     12       8.7648      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8439      1.00000
      2      -5.7986      1.00000
      3      -2.6052      1.00000
      4       0.9424      1.00000
      5       1.8026      0.67745
      6       3.2863     -0.00000
      7       5.6437     -0.00000
      8       6.0957     -0.00000
      9       6.9740     -0.00000
     10       8.2409      0.00000
     11       8.4386      0.00000
     12       8.7648      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8439      1.00000
      2      -5.7986      1.00000
      3      -2.6052      1.00000
      4       0.9424      1.00000
      5       1.8026      0.67744
      6       3.2863     -0.00000
      7       5.6437     -0.00000
      8       6.0957     -0.00000
      9       6.9740     -0.00000
     10       8.2409      0.00000
     11       8.4386      0.00000
     12       8.7648      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4199      1.00000
      2      -3.3856      1.00000
      3      -2.4280      1.00000
      4      -0.5836      1.00000
      5       0.2912      1.00000
      6       2.8738     -0.00000
      7       3.9073     -0.00000
      8       6.1885     -0.00000
      9       6.5661     -0.00000
     10       7.9052      0.00000
     11       8.3547      0.00000
     12      10.1406      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4199      1.00000
      2      -3.3856      1.00000
      3      -2.4280      1.00000
      4      -0.5836      1.00000
      5       0.2912      1.00000
      6       2.8738     -0.00000
      7       3.9073     -0.00000
      8       6.1885     -0.00000
      9       6.5661     -0.00000
     10       7.9052      0.00000
     11       8.3547      0.00000
     12      10.1406      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4199      1.00000
      2      -3.3856      1.00000
      3      -2.4280      1.00000
      4      -0.5836      1.00000
      5       0.2912      1.00000
      6       2.8738     -0.00000
      7       3.9073     -0.00000
      8       6.1885     -0.00000
      9       6.5661     -0.00000
     10       7.9052      0.00000
     11       8.3547      0.00000
     12      10.1406      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4199      1.00000
      2      -3.3856      1.00000
      3      -2.4280      1.00000
      4      -0.5836      1.00000
      5       0.2912      1.00000
      6       2.8738     -0.00000
      7       3.9073     -0.00000
      8       6.1885     -0.00000
      9       6.5661     -0.00000
     10       7.9052      0.00000
     11       8.3547      0.00000
     12      10.1406      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4199      1.00000
      2      -3.3856      1.00000
      3      -2.4280      1.00000
      4      -0.5836      1.00000
      5       0.2912      1.00000
      6       2.8738     -0.00000
      7       3.9073     -0.00000
      8       6.1885     -0.00000
      9       6.5661     -0.00000
     10       7.9052      0.00000
     11       8.3547      0.00000
     12      10.1406      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4199      1.00000
      2      -3.3856      1.00000
      3      -2.4280      1.00000
      4      -0.5836      1.00000
      5       0.2912      1.00000
      6       2.8738     -0.00000
      7       3.9073     -0.00000
      8       6.1885     -0.00000
      9       6.5661     -0.00000
     10       7.9052      0.00000
     11       8.3547      0.00000
     12      10.1406      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1456      1.00000
      2      -6.1024      1.00000
      3      -2.8999      1.00000
      4       1.1223      1.00000
      5       3.7419     -0.00000
      6       3.8387     -0.00000
      7       5.4098     -0.00000
      8       5.4625     -0.00000
      9       6.3442     -0.00000
     10       7.7533      0.00000
     11       8.2006      0.00000
     12       8.7396      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.1456      1.00000
      2      -6.1024      1.00000
      3      -2.8999      1.00000
      4       1.1223      1.00000
      5       3.7419     -0.00000
      6       3.8387     -0.00000
      7       5.4098     -0.00000
      8       5.4625     -0.00000
      9       6.3442     -0.00000
     10       7.7533      0.00000
     11       8.2006      0.00000
     12       8.7396      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1456      1.00000
      2      -6.1024      1.00000
      3      -2.8999      1.00000
      4       1.1223      1.00000
      5       3.7419     -0.00000
      6       3.8387     -0.00000
      7       5.4098     -0.00000
      8       5.4625     -0.00000
      9       6.3442     -0.00000
     10       7.7533      0.00000
     11       8.2006      0.00000
     12       8.7396      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0219      1.00000
      2      -3.9751      1.00000
      3      -0.9328      1.00000
      4       0.1322      1.00000
      5       2.0900     -0.03545
      6       2.7455     -0.00000
      7       3.5692     -0.00000
      8       4.7561     -0.00000
      9       5.5685     -0.00000
     10       7.2824     -0.00000
     11       7.8670      0.00000
     12       8.8430      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0219      1.00000
      2      -3.9751      1.00000
      3      -0.9328      1.00000
      4       0.1322      1.00000
      5       2.0900     -0.03545
      6       2.7455     -0.00000
      7       3.5692     -0.00000
      8       4.7561     -0.00000
      9       5.5685     -0.00000
     10       7.2824     -0.00000
     11       7.8670      0.00000
     12       8.8430      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0219      1.00000
      2      -3.9751      1.00000
      3      -0.9328      1.00000
      4       0.1322      1.00000
      5       2.0900     -0.03545
      6       2.7455     -0.00000
      7       3.5692     -0.00000
      8       4.7561     -0.00000
      9       5.5685     -0.00000
     10       7.2824     -0.00000
     11       7.8670      0.00000
     12       8.8430      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0219      1.00000
      2      -3.9751      1.00000
      3      -0.9328      1.00000
      4       0.1322      1.00000
      5       2.0900     -0.03545
      6       2.7455     -0.00000
      7       3.5692     -0.00000
      8       4.7561     -0.00000
      9       5.5685     -0.00000
     10       7.2824     -0.00000
     11       7.8670      0.00000
     12       8.8430      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0219      1.00000
      2      -3.9751      1.00000
      3      -0.9328      1.00000
      4       0.1322      1.00000
      5       2.0900     -0.03545
      6       2.7455     -0.00000
      7       3.5692     -0.00000
      8       4.7561     -0.00000
      9       5.5685     -0.00000
     10       7.2824     -0.00000
     11       7.8670      0.00000
     12       8.8430      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0219      1.00000
      2      -3.9751      1.00000
      3      -0.9328      1.00000
      4       0.1322      1.00000
      5       2.0900     -0.03545
      6       2.7455     -0.00000
      7       3.5692     -0.00000
      8       4.7561     -0.00000
      9       5.5685     -0.00000
     10       7.2824     -0.00000
     11       7.8670      0.00000
     12       8.8430      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.3155      1.00000
      2      -3.2794      1.00000
      3      -1.5932      1.00000
      4      -0.9095      1.00000
      5       1.7735      0.78585
      6       1.9036      0.26624
      7       3.1137     -0.00000
      8       4.8052     -0.00000
      9       5.8458     -0.00000
     10       5.8755     -0.00000
     11       7.6707      0.00000
     12       9.2780      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3155      1.00000
      2      -3.2794      1.00000
      3      -1.5932      1.00000
      4      -0.9095      1.00000
      5       1.7735      0.78584
      6       1.9036      0.26625
      7       3.1137     -0.00000
      8       4.8052     -0.00000
      9       5.8458     -0.00000
     10       5.8755     -0.00000
     11       7.6707      0.00000
     12       9.2780      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3155      1.00000
      2      -3.2794      1.00000
      3      -1.5932      1.00000
      4      -0.9095      1.00000
      5       1.7735      0.78585
      6       1.9036      0.26625
      7       3.1137     -0.00000
      8       4.8052     -0.00000
      9       5.8458     -0.00000
     10       5.8755     -0.00000
     11       7.6707      0.00000
     12       9.2780      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5911      1.00000
      2      -1.6030      1.00000
      3      -0.6327      1.00000
      4      -0.6295      1.00000
      5       1.1707      1.00001
      6       1.1823      1.00001
      7       2.5576     -0.00000
      8       4.5720     -0.00000
      9       4.9772     -0.00000
     10       5.6281     -0.00000
     11       7.9717      0.00000
     12       8.1797      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.5911      1.00000
      2      -1.6030      1.00000
      3      -0.6327      1.00000
      4      -0.6295      1.00000
      5       1.1707      1.00001
      6       1.1823      1.00001
      7       2.5576     -0.00000
      8       4.5720     -0.00000
      9       4.9772     -0.00000
     10       5.6281     -0.00000
     11       7.9717      0.00000
     12       8.1797      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5911      1.00000
      2      -1.6030      1.00000
      3      -0.6327      1.00000
      4      -0.6295      1.00000
      5       1.1707      1.00001
      6       1.1823      1.00001
      7       2.5576     -0.00000
      8       4.5720     -0.00000
      9       4.9772     -0.00000
     10       5.6281     -0.00000
     11       7.9717      0.00000
     12       8.1797      0.00000
 Fermi energy:         1.8452559180

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7638      1.00000
      2      -9.7439      1.00000
      3      -6.5663      1.00000
      4      -2.3928      1.00000
      5       2.3220     -0.00192
      6       4.8662     -0.00000
      7       5.2240     -0.00000
      8       9.0830      0.00000
      9       9.4292      0.00000
     10      15.0164      0.00000
     11      15.0168      0.00000
     12      15.1406      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4631      1.00000
      2      -9.4417      1.00000
      3      -6.2610      1.00000
      4      -2.0956      1.00000
      5       2.5778     -0.00000
      6       5.1121     -0.00000
      7       5.4684     -0.00000
      8       9.2834      0.00000
      9       9.6519      0.00000
     10      11.4651      0.00000
     11      12.9322      0.00000
     12      13.0432      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4631      1.00000
      2      -9.4417      1.00000
      3      -6.2610      1.00000
      4      -2.0956      1.00000
      5       2.5778     -0.00000
      6       5.1121     -0.00000
      7       5.4684     -0.00000
      8       9.2834      0.00000
      9       9.6519      0.00000
     10      11.4651      0.00000
     11      12.9322      0.00000
     12      13.0432      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4631      1.00000
      2      -9.4417      1.00000
      3      -6.2610      1.00000
      4      -2.0956      1.00000
      5       2.5778     -0.00000
      6       5.1121     -0.00000
      7       5.4684     -0.00000
      8       9.2834      0.00000
      9       9.6519      0.00000
     10      11.4651      0.00000
     11      12.9322      0.00000
     12      13.0432      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5604      1.00000
      2      -8.5338      1.00000
      3      -5.3430      1.00000
      4      -1.1991      1.00000
      5       3.3283     -0.00000
      6       5.7962     -0.00000
      7       6.1748     -0.00000
      8       7.2685     -0.00000
      9       8.8584      0.00000
     10       9.9997      0.00000
     11      10.4558      0.00000
     12      11.4253      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5604      1.00000
      2      -8.5338      1.00000
      3      -5.3430      1.00000
      4      -1.1991      1.00000
      5       3.3283     -0.00000
      6       5.7962     -0.00000
      7       6.1748     -0.00000
      8       7.2685     -0.00000
      9       8.8584      0.00000
     10       9.9997      0.00000
     11      10.4566      0.00000
     12      11.4253      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5604      1.00000
      2      -8.5338      1.00000
      3      -5.3430      1.00000
      4      -1.1991      1.00000
      5       3.3283     -0.00000
      6       5.7962     -0.00000
      7       6.1748     -0.00000
      8       7.2685     -0.00000
      9       8.8584      0.00000
     10       9.9997      0.00000
     11      10.4558      0.00000
     12      11.4253      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0532      1.00000
      2      -7.0158      1.00000
      3      -3.8129      1.00000
      4       0.2662      1.00000
      5       2.9509     -0.00000
      6       4.6028     -0.00000
      7       5.1240     -0.00000
      8       7.0861     -0.00000
      9       7.4574      0.00000
     10       7.8347      0.00000
     11      10.2561      0.00000
     12      10.9980      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0532      1.00000
      2      -7.0158      1.00000
      3      -3.8129      1.00000
      4       0.2662      1.00000
      5       2.9509     -0.00000
      6       4.6028     -0.00000
      7       5.1240     -0.00000
      8       7.0861     -0.00000
      9       7.4574      0.00000
     10       7.8347      0.00000
     11      10.2561      0.00000
     12      10.9980      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0532      1.00000
      2      -7.0158      1.00000
      3      -3.8129      1.00000
      4       0.2662      1.00000
      5       2.9509     -0.00000
      6       4.6028     -0.00000
      7       5.1240     -0.00000
      8       7.0861     -0.00000
      9       7.4574      0.00000
     10       7.8347      0.00000
     11      10.2561      0.00000
     12      10.9980      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9365      1.00000
      2      -4.8881      1.00000
      3      -1.8090      1.00000
      4      -0.7687      1.00000
      5       1.2658      1.00016
      6       2.4902     -0.00003
      7       4.3450     -0.00000
      8       6.4191     -0.00000
      9       7.9750      0.00000
     10       8.8524      0.00000
     11       9.1787      0.00000
     12       9.5497      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9365      1.00000
      2      -4.8881      1.00000
      3      -1.8090      1.00000
      4      -0.7687      1.00000
      5       1.2658      1.00016
      6       2.4902     -0.00003
      7       4.3450     -0.00000
      8       6.4191     -0.00000
      9       7.9750      0.00000
     10       8.8524      0.00000
     11       9.1788      0.00000
     12       9.5497      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9365      1.00000
      2      -4.8881      1.00000
      3      -1.8090      1.00000
      4      -0.7687      1.00000
      5       1.2658      1.00016
      6       2.4902     -0.00003
      7       4.3450     -0.00000
      8       6.4191     -0.00000
      9       7.9750      0.00000
     10       8.8524      0.00000
     11       9.1787      0.00000
     12       9.5497      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2247      1.00000
      2      -4.2066      1.00000
      3      -2.4747      1.00000
      4      -1.8204      1.00000
      5       0.9788      1.00000
      6       1.4197      1.00511
      7       4.9712     -0.00000
      8       4.9930     -0.00000
      9       8.6274      0.00000
     10       8.7734      0.00000
     11       9.3135      0.00000
     12      10.9356      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2247      1.00000
      2      -4.2066      1.00000
      3      -2.4747      1.00000
      4      -1.8204      1.00000
      5       0.9788      1.00000
      6       1.4197      1.00511
      7       4.9712     -0.00000
      8       4.9930     -0.00000
      9       8.6274      0.00000
     10       8.7734      0.00000
     11       9.3135      0.00000
     12      10.9356      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2247      1.00000
      2      -4.2066      1.00000
      3      -2.4747      1.00000
      4      -1.8204      1.00000
      5       0.9788      1.00000
      6       1.4197      1.00511
      7       4.9712     -0.00000
      8       4.9930     -0.00000
      9       8.6274      0.00000
     10       8.7734      0.00000
     11       9.3135      0.00000
     12      10.9356      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8614      1.00000
      2      -8.8367      1.00000
      3      -5.6493      1.00000
      4      -1.4983      1.00000
      5       3.0836     -0.00000
      6       5.5933     -0.00000
      7       5.9517     -0.00000
      8       9.1549      0.00000
      9       9.4424      0.00000
     10      10.0591      0.00000
     11      10.1960      0.00000
     12      10.8722      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.8614      1.00000
      2      -8.8367      1.00000
      3      -5.6493      1.00000
      4      -1.4983      1.00000
      5       3.0836     -0.00000
      6       5.5933     -0.00000
      7       5.9517     -0.00000
      8       9.1549      0.00000
      9       9.4424      0.00000
     10      10.0591      0.00000
     11      10.1960      0.00000
     12      10.8722      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8614      1.00000
      2      -8.8367      1.00000
      3      -5.6493      1.00000
      4      -1.4983      1.00000
      5       3.0836     -0.00000
      6       5.5933     -0.00000
      7       5.9517     -0.00000
      8       9.1549      0.00000
      9       9.4424      0.00000
     10      10.0591      0.00000
     11      10.1960      0.00000
     12      10.8722      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6563      1.00000
      2      -7.6235      1.00000
      3      -4.4236      1.00000
      4      -0.3058      1.00000
      5       3.9917     -0.00000
      6       5.2875     -0.00000
      7       6.6238     -0.00000
      8       6.9751     -0.00000
      9       7.0896     -0.00000
     10       7.9667      0.00000
     11       9.5028      0.00000
     12       9.8735      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6563      1.00000
      2      -7.6235      1.00000
      3      -4.4236      1.00000
      4      -0.3058      1.00000
      5       3.9917     -0.00000
      6       5.2875     -0.00000
      7       6.6238     -0.00000
      8       6.9751     -0.00000
      9       7.0896     -0.00000
     10       7.9667      0.00000
     11       9.5028      0.00000
     12       9.8735      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6563      1.00000
      2      -7.6235      1.00000
      3      -4.4236      1.00000
      4      -0.3058      1.00000
      5       3.9917     -0.00000
      6       5.2875     -0.00000
      7       6.6238     -0.00000
      8       6.9751     -0.00000
      9       7.0896     -0.00000
     10       7.9667      0.00000
     11       9.5028      0.00000
     12       9.8735      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6563      1.00000
      2      -7.6235      1.00000
      3      -4.4236      1.00000
      4      -0.3058      1.00000
      5       3.9917     -0.00000
      6       5.2875     -0.00000
      7       6.6238     -0.00000
      8       6.9751     -0.00000
      9       7.0896     -0.00000
     10       7.9667      0.00000
     11       9.5028      0.00000
     12       9.8735      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6563      1.00000
      2      -7.6235      1.00000
      3      -4.4236      1.00000
      4      -0.3058      1.00000
      5       3.9917     -0.00000
      6       5.2875     -0.00000
      7       6.6238     -0.00000
      8       6.9751     -0.00000
      9       7.0896     -0.00000
     10       7.9667      0.00000
     11       9.5028      0.00000
     12       9.8735      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6563      1.00000
      2      -7.6235      1.00000
      3      -4.4236      1.00000
      4      -0.3058      1.00000
      5       3.9917     -0.00000
      6       5.2875     -0.00000
      7       6.6238     -0.00000
      8       6.9751     -0.00000
      9       7.0896     -0.00000
     10       7.9667      0.00000
     11       9.5028      0.00000
     12       9.8735      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8435      1.00000
      2      -5.7983      1.00000
      3      -2.6047      1.00000
      4       0.9427      1.00000
      5       1.8035      0.67416
      6       3.2866     -0.00000
      7       5.6440     -0.00000
      8       6.0961     -0.00000
      9       6.9743     -0.00000
     10       8.2410      0.00000
     11       8.4387      0.00000
     12       8.7650      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8435      1.00000
      2      -5.7983      1.00000
      3      -2.6047      1.00000
      4       0.9427      1.00000
      5       1.8035      0.67417
      6       3.2866     -0.00000
      7       5.6440     -0.00000
      8       6.0961     -0.00000
      9       6.9743     -0.00000
     10       8.2410      0.00000
     11       8.4387      0.00000
     12       8.7650      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8435      1.00000
      2      -5.7983      1.00000
      3      -2.6047      1.00000
      4       0.9427      1.00000
      5       1.8035      0.67416
      6       3.2866     -0.00000
      7       5.6440     -0.00000
      8       6.0961     -0.00000
      9       6.9743     -0.00000
     10       8.2410      0.00000
     11       8.4387      0.00000
     12       8.7650      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8435      1.00000
      2      -5.7983      1.00000
      3      -2.6047      1.00000
      4       0.9427      1.00000
      5       1.8035      0.67416
      6       3.2866     -0.00000
      7       5.6440     -0.00000
      8       6.0961     -0.00000
      9       6.9743     -0.00000
     10       8.2410      0.00000
     11       8.4387      0.00000
     12       8.7650      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8435      1.00000
      2      -5.7983      1.00000
      3      -2.6047      1.00000
      4       0.9427      1.00000
      5       1.8035      0.67416
      6       3.2866     -0.00000
      7       5.6440     -0.00000
      8       6.0961     -0.00000
      9       6.9743     -0.00000
     10       8.2410      0.00000
     11       8.4387      0.00000
     12       8.7650      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8435      1.00000
      2      -5.7983      1.00000
      3      -2.6047      1.00000
      4       0.9427      1.00000
      5       1.8035      0.67417
      6       3.2866     -0.00000
      7       5.6440     -0.00000
      8       6.0961     -0.00000
      9       6.9743     -0.00000
     10       8.2410      0.00000
     11       8.4387      0.00000
     12       8.7650      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4195      1.00000
      2      -3.3853      1.00000
      3      -2.4275      1.00000
      4      -0.5833      1.00000
      5       0.2918      1.00000
      6       2.8743     -0.00000
      7       3.9079     -0.00000
      8       6.1889     -0.00000
      9       6.5666     -0.00000
     10       7.9055      0.00000
     11       8.3549      0.00000
     12      10.1408      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4195      1.00000
      2      -3.3853      1.00000
      3      -2.4275      1.00000
      4      -0.5833      1.00000
      5       0.2918      1.00000
      6       2.8743     -0.00000
      7       3.9079     -0.00000
      8       6.1889     -0.00000
      9       6.5666     -0.00000
     10       7.9055      0.00000
     11       8.3549      0.00000
     12      10.1408      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4195      1.00000
      2      -3.3853      1.00000
      3      -2.4275      1.00000
      4      -0.5833      1.00000
      5       0.2918      1.00000
      6       2.8743     -0.00000
      7       3.9079     -0.00000
      8       6.1889     -0.00000
      9       6.5666     -0.00000
     10       7.9055      0.00000
     11       8.3549      0.00000
     12      10.1407      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4195      1.00000
      2      -3.3853      1.00000
      3      -2.4275      1.00000
      4      -0.5833      1.00000
      5       0.2918      1.00000
      6       2.8743     -0.00000
      7       3.9079     -0.00000
      8       6.1889     -0.00000
      9       6.5666     -0.00000
     10       7.9055      0.00000
     11       8.3549      0.00000
     12      10.1407      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4195      1.00000
      2      -3.3853      1.00000
      3      -2.4275      1.00000
      4      -0.5833      1.00000
      5       0.2918      1.00000
      6       2.8743     -0.00000
      7       3.9079     -0.00000
      8       6.1889     -0.00000
      9       6.5666     -0.00000
     10       7.9055      0.00000
     11       8.3549      0.00000
     12      10.1407      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4195      1.00000
      2      -3.3853      1.00000
      3      -2.4275      1.00000
      4      -0.5833      1.00000
      5       0.2918      1.00000
      6       2.8743     -0.00000
      7       3.9079     -0.00000
      8       6.1889     -0.00000
      9       6.5666     -0.00000
     10       7.9055      0.00000
     11       8.3549      0.00000
     12      10.1408      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1451      1.00000
      2      -6.1020      1.00000
      3      -2.8993      1.00000
      4       1.1229      1.00000
      5       3.7424     -0.00000
      6       3.8392     -0.00000
      7       5.4101     -0.00000
      8       5.4629     -0.00000
      9       6.3443     -0.00000
     10       7.7535      0.00000
     11       8.1985      0.00000
     12       8.8079      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.1451      1.00000
      2      -6.1020      1.00000
      3      -2.8993      1.00000
      4       1.1229      1.00000
      5       3.7424     -0.00000
      6       3.8392     -0.00000
      7       5.4101     -0.00000
      8       5.4629     -0.00000
      9       6.3443     -0.00000
     10       7.7535      0.00000
     11       8.1987      0.00000
     12       8.7993      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1451      1.00000
      2      -6.1020      1.00000
      3      -2.8993      1.00000
      4       1.1229      1.00000
      5       3.7424     -0.00000
      6       3.8392     -0.00000
      7       5.4101     -0.00000
      8       5.4629     -0.00000
      9       6.3443     -0.00000
     10       7.7535      0.00000
     11       8.1985      0.00000
     12       8.8300      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0215      1.00000
      2      -3.9748      1.00000
      3      -0.9322      1.00000
      4       0.1326      1.00000
      5       2.0904     -0.03546
      6       2.7459     -0.00000
      7       3.5699     -0.00000
      8       4.7564     -0.00000
      9       5.5689     -0.00000
     10       7.2826     -0.00000
     11       7.8675      0.00000
     12       8.8434      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0215      1.00000
      2      -3.9748      1.00000
      3      -0.9322      1.00000
      4       0.1326      1.00000
      5       2.0904     -0.03546
      6       2.7459     -0.00000
      7       3.5699     -0.00000
      8       4.7564     -0.00000
      9       5.5689     -0.00000
     10       7.2826     -0.00000
     11       7.8675      0.00000
     12       8.8434      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0215      1.00000
      2      -3.9748      1.00000
      3      -0.9322      1.00000
      4       0.1326      1.00000
      5       2.0904     -0.03546
      6       2.7459     -0.00000
      7       3.5699     -0.00000
      8       4.7564     -0.00000
      9       5.5689     -0.00000
     10       7.2826     -0.00000
     11       7.8675      0.00000
     12       8.8434      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0215      1.00000
      2      -3.9748      1.00000
      3      -0.9322      1.00000
      4       0.1326      1.00000
      5       2.0904     -0.03546
      6       2.7459     -0.00000
      7       3.5699     -0.00000
      8       4.7564     -0.00000
      9       5.5689     -0.00000
     10       7.2826     -0.00000
     11       7.8675      0.00000
     12       8.8434      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0215      1.00000
      2      -3.9748      1.00000
      3      -0.9322      1.00000
      4       0.1326      1.00000
      5       2.0904     -0.03546
      6       2.7459     -0.00000
      7       3.5699     -0.00000
      8       4.7564     -0.00000
      9       5.5689     -0.00000
     10       7.2826     -0.00000
     11       7.8675      0.00000
     12       8.8434      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0215      1.00000
      2      -3.9748      1.00000
      3      -0.9322      1.00000
      4       0.1326      1.00000
      5       2.0904     -0.03546
      6       2.7459     -0.00000
      7       3.5699     -0.00000
      8       4.7564     -0.00000
      9       5.5689     -0.00000
     10       7.2826     -0.00000
     11       7.8675      0.00000
     12       8.8434      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.3151      1.00000
      2      -3.2789      1.00000
      3      -1.5929      1.00000
      4      -0.9093      1.00000
      5       1.7741      0.78397
      6       1.9041      0.26444
      7       3.1141     -0.00000
      8       4.8056     -0.00000
      9       5.8464     -0.00000
     10       5.8760     -0.00000
     11       7.6711      0.00000
     12       9.2782      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3151      1.00000
      2      -3.2789      1.00000
      3      -1.5929      1.00000
      4      -0.9093      1.00000
      5       1.7741      0.78398
      6       1.9041      0.26444
      7       3.1141     -0.00000
      8       4.8056     -0.00000
      9       5.8464     -0.00000
     10       5.8760     -0.00000
     11       7.6711      0.00000
     12       9.2782      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3151      1.00000
      2      -3.2789      1.00000
      3      -1.5929      1.00000
      4      -0.9093      1.00000
      5       1.7741      0.78398
      6       1.9041      0.26443
      7       3.1141     -0.00000
      8       4.8056     -0.00000
      9       5.8464     -0.00000
     10       5.8760     -0.00000
     11       7.6711      0.00000
     12       9.2782      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5906      1.00000
      2      -1.6027      1.00000
      3      -0.6323      1.00000
      4      -0.6291      1.00000
      5       1.1710      1.00001
      6       1.1827      1.00001
      7       2.5581     -0.00000
      8       4.5726     -0.00000
      9       4.9777     -0.00000
     10       5.6286     -0.00000
     11       7.9722      0.00000
     12       8.1802      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.5906      1.00000
      2      -1.6027      1.00000
      3      -0.6323      1.00000
      4      -0.6291      1.00000
      5       1.1710      1.00001
      6       1.1827      1.00001
      7       2.5581     -0.00000
      8       4.5726     -0.00000
      9       4.9777     -0.00000
     10       5.6286     -0.00000
     11       7.9722      0.00000
     12       8.1802      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5906      1.00000
      2      -1.6027      1.00000
      3      -0.6323      1.00000
      4      -0.6291      1.00000
      5       1.1710      1.00001
      6       1.1827      1.00001
      7       2.5581     -0.00000
      8       4.5726     -0.00000
      9       4.9777     -0.00000
     10       5.6286     -0.00000
     11       7.9722      0.00000
     12       8.1802      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.113  13.852  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.852  23.643  -0.000  -0.003   0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.878  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.793   0.000   0.000
 -0.006  -0.009   0.000   5.472  -0.000   0.000  15.800  -0.000
  0.000  -0.000   0.000  -0.000   5.470   0.000  -0.000  15.793
 pseudopotential strength for first ion, spin component:           2
  8.113  13.852   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.852  23.643   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.878  -0.000   0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.470
  0.000   0.000   5.470   0.000   0.000  15.793   0.000   0.000
 -0.006  -0.009   0.000   5.472  -0.000   0.000  15.800  -0.000
 -0.000  -0.000   0.000  -0.000   5.470   0.000  -0.000  15.793
 total augmentation occupancy for first ion, spin component:           1
115.354 -61.615  -0.000  -0.322   0.000   0.000   0.015  -0.000
-61.615  32.912   0.000   0.163  -0.000  -0.000  -0.006   0.000
 -0.000   0.000   2.091  -0.000  -0.000  -0.324   0.000   0.000
 -0.322   0.163  -0.000   1.705   0.000   0.000  -0.261  -0.000
  0.000  -0.000  -0.000   0.000   2.091   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
  0.015  -0.006   0.000  -0.261  -0.000  -0.000   0.040   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
  0.004  -0.002  -0.000  -0.001   0.000   0.000   0.000   0.000
 -0.002   0.001   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
 -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     71.2489: real time     71.7211
    FORNL :  cpu time      0.2679: real time      0.2711
    FORCOR:  cpu time      1.7777: real time      1.7867
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.221E-05 0.217E-05 0.119E+03   -.861E-13 -.528E-13 -.118E+03   -.267E-05 -.134E-05 -.846E+00
   0.698E-06 -.899E-06 -.280E-01   0.124E-12 0.779E-13 0.209E-01   -.910E-06 0.745E-06 0.170E-01
   0.171E-05 -.181E-04 -.119E+03   -.432E-13 -.256E-13 0.118E+03   -.177E-05 0.202E-04 0.856E+00
 -----------------------------------------------------------------------------------------------
   0.347E-05 -.187E-04 -.146E-01   -.554E-14 -.486E-15 0.000E+00   -.535E-05 0.196E-04 0.268E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000      0.000000     -0.009346
      2.85746      1.64976      2.36697         0.000000     -0.000001      0.005300
      0.00000      0.00000      4.73546        -0.000000      0.000001      0.004046
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000002      0.014335


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.06013201 eV

  energy  without entropy=       -8.05267168  energy(sigma->0) =       -8.05764523
 
 d Force = 0.7044613E-05[-0.295E-04, 0.436E-04]  d Energy = 0.1097897E-04-0.393E-05
 d Force =-0.4689601E+00[-0.469E+00,-0.469E+00]  d Ewald  =-0.4689601E+00 0.821E-08


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


    POTLOK:  cpu time      1.7764: real time      1.7857


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.214E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.0522
 eigenvalue spectrum of G is  6.0522


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


    WAVPRE:  cpu time      0.0046: real time      0.0553
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0357: real time      0.0359
    POTLOK:  cpu time      1.7766: real time      1.7863
    EDDIAG:  cpu time    109.5537: real time    110.3477
    CHARGE:  cpu time      0.1205: real time      0.1215
 writing wavefunctions
     LOOP+:  cpu time   1076.1855: real time   1084.3753


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


    POTLOK:  cpu time      0.5540: real time      0.5584
    SETDIJ:  cpu time      1.2348: real time      1.2398
    TRIAL :  cpu time    109.6895: real time    110.4914
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1210: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time    111.6058: real time    112.4189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2310961E-04  (-0.2966198E-04)
 number of electron       9.0000000 magnetization       0.0006694
 augmentation part       -0.0021523 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.68825502
  -Hartree energ DENC   =      -319.68375770
  -exchange      EXHF   =        19.59416206
  -V(xc)+E(xc)   XCENC  =       -50.27118406
  PAW double counting   =     61250.71681541   -61190.13619408
  entropy T*S    EENTRO =        -0.00744641
  eigenvalues    EBANDS =       -32.18663486
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06010004 eV

  energy without entropy =       -8.05265362  energy(sigma->0) =       -8.05761790
  exchange ACFDT corr.  =        -0.00809218  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5530: real time      0.5573
    SETDIJ:  cpu time      1.2349: real time      1.2399
    TRIAL :  cpu time    109.5854: real time    110.3875
    CORREC:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1207: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time    111.4971: real time    112.3095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2310416E-04  (-0.2038931E-04)
 number of electron       9.0000000 magnetization       0.0006758
 augmentation part       -0.0021497 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.68825502
  -Hartree energ DENC   =      -319.63914962
  -exchange      EXHF   =        19.59374718
  -V(xc)+E(xc)   XCENC  =       -50.27133420
  PAW double counting   =     61253.30789631   -61192.72725771
  entropy T*S    EENTRO =        -0.00743485
  eigenvalues    EBANDS =       -32.23072994
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06012314 eV

  energy without entropy =       -8.05268829  energy(sigma->0) =       -8.05764486
  exchange ACFDT corr.  =        -0.00807924  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5579
    SETDIJ:  cpu time      1.2336: real time      1.2388
    TRIAL :  cpu time    109.5415: real time    110.3369
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1205: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time    111.4527: real time    112.2586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372119E-04  (-0.8280177E-05)
 number of electron       9.0000000 magnetization       0.0006836
 augmentation part       -0.0021469 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.68825502
  -Hartree energ DENC   =      -319.59446618
  -exchange      EXHF   =        19.59330717
  -V(xc)+E(xc)   XCENC  =       -50.27149413
  PAW double counting   =     61257.82273776   -61197.24208661
  entropy T*S    EENTRO =        -0.00742931
  eigenvalues    EBANDS =       -32.27485126
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06013686 eV

  energy without entropy =       -8.05270755  energy(sigma->0) =       -8.05766042
  exchange ACFDT corr.  =        -0.00806640  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5582
    SETDIJ:  cpu time      1.2172: real time      1.2221
    TRIAL :  cpu time    109.5417: real time    110.3371
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    109.6403: real time    110.4287
    CHARGE:  cpu time      0.1201: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time    221.0761: real time    222.6703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5155642E-05  (-0.3544385E-05)
 number of electron       9.0000000 magnetization       0.0006925
 augmentation part       -0.0021441 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       152.68825502
  -Hartree energ DENC   =      -319.57327489
  -exchange      EXHF   =        19.59301173
  -V(xc)+E(xc)   XCENC  =       -50.27159158
  PAW double counting   =     61263.60925538   -61203.02860596
  entropy T*S    EENTRO =        -0.00742942
  eigenvalues    EBANDS =       -32.29570432
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06014202 eV

  energy without entropy =       -8.05271260  energy(sigma->0) =       -8.05766554
  exchange ACFDT corr.  =        -0.00806019  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1093


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.2871       2 -71.1812       3 -71.2894
 
 
 
 E-fermi :   1.8472     XC(G=0):  -4.4076     alpha+bet : -7.1006

 Fermi energy:         1.8471663814

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7650      1.00000
      2      -9.7447      1.00000
      3      -6.5690      1.00000
      4      -2.3947      1.00000
      5       2.3199     -0.00206
      6       4.8664     -0.00000
      7       5.2252     -0.00000
      8       9.0821      0.00000
      9       9.4305      0.00000
     10      15.0153      0.00000
     11      15.0157      0.00000
     12      15.1394      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4643      1.00000
      2      -9.4425      1.00000
      3      -6.2638      1.00000
      4      -2.0975      1.00000
      5       2.5757     -0.00000
      6       5.1124     -0.00000
      7       5.4696     -0.00000
      8       9.2826      0.00000
      9       9.6532      0.00000
     10      11.4637      0.00000
     11      12.9315      0.00000
     12      13.0420      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4643      1.00000
      2      -9.4425      1.00000
      3      -6.2638      1.00000
      4      -2.0975      1.00000
      5       2.5757     -0.00000
      6       5.1124     -0.00000
      7       5.4696     -0.00000
      8       9.2826      0.00000
      9       9.6532      0.00000
     10      11.4637      0.00000
     11      12.9315      0.00000
     12      13.0420      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4643      1.00000
      2      -9.4425      1.00000
      3      -6.2638      1.00000
      4      -2.0975      1.00000
      5       2.5757     -0.00000
      6       5.1124     -0.00000
      7       5.4696     -0.00000
      8       9.2826      0.00000
      9       9.6532      0.00000
     10      11.4637      0.00000
     11      12.9315      0.00000
     12      13.0420      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5616      1.00000
      2      -8.5346      1.00000
      3      -5.3459      1.00000
      4      -1.2011      1.00000
      5       3.3262     -0.00000
      6       5.7964     -0.00000
      7       6.1759     -0.00000
      8       7.2674     -0.00000
      9       8.8575      0.00000
     10       9.9987      0.00000
     11      10.4567      0.00000
     12      11.4241      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5616      1.00000
      2      -8.5346      1.00000
      3      -5.3459      1.00000
      4      -1.2011      1.00000
      5       3.3262     -0.00000
      6       5.7964     -0.00000
      7       6.1759     -0.00000
      8       7.2674     -0.00000
      9       8.8575      0.00000
     10       9.9987      0.00000
     11      10.4567      0.00000
     12      11.4241      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5616      1.00000
      2      -8.5346      1.00000
      3      -5.3459      1.00000
      4      -1.2011      1.00000
      5       3.3262     -0.00000
      6       5.7964     -0.00000
      7       6.1759     -0.00000
      8       7.2674     -0.00000
      9       8.8575      0.00000
     10       9.9987      0.00000
     11      10.4567      0.00000
     12      11.4241      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0544      1.00000
      2      -7.0166      1.00000
      3      -3.8159      1.00000
      4       0.2643      1.00000
      5       2.9496     -0.00000
      6       4.6016     -0.00000
      7       5.1224     -0.00000
      8       7.0857     -0.00000
      9       7.4584      0.00000
     10       7.8326      0.00000
     11      10.2549      0.00000
     12      10.9967      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0544      1.00000
      2      -7.0166      1.00000
      3      -3.8159      1.00000
      4       0.2643      1.00000
      5       2.9496     -0.00000
      6       4.6016     -0.00000
      7       5.1224     -0.00000
      8       7.0857     -0.00000
      9       7.4584      0.00000
     10       7.8326      0.00000
     11      10.2549      0.00000
     12      10.9967      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0544      1.00000
      2      -7.0166      1.00000
      3      -3.8159      1.00000
      4       0.2643      1.00000
      5       2.9496     -0.00000
      6       4.6016     -0.00000
      7       5.1224     -0.00000
      8       7.0857     -0.00000
      9       7.4584      0.00000
     10       7.8326      0.00000
     11      10.2549      0.00000
     12      10.9967      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9377      1.00000
      2      -4.8889      1.00000
      3      -1.8117      1.00000
      4      -0.7701      1.00000
      5       1.2648      1.00016
      6       2.4883     -0.00003
      7       4.3420     -0.00000
      8       6.4170     -0.00000
      9       7.9735      0.00000
     10       8.8527      0.00000
     11       9.5484      0.00000
     12       9.7509      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9377      1.00000
      2      -4.8889      1.00000
      3      -1.8117      1.00000
      4      -0.7701      1.00000
      5       1.2648      1.00016
      6       2.4883     -0.00003
      7       4.3420     -0.00000
      8       6.4170     -0.00000
      9       7.9735      0.00000
     10       8.8527      0.00000
     11       9.3163      0.00000
     12       9.5485      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9377      1.00000
      2      -4.8889      1.00000
      3      -1.8117      1.00000
      4      -0.7701      1.00000
      5       1.2648      1.00016
      6       2.4883     -0.00003
      7       4.3420     -0.00000
      8       6.4170     -0.00000
      9       7.9735      0.00000
     10       8.8527      0.00000
     11       9.1808      0.00000
     12       9.5485      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2261      1.00000
      2      -4.2076      1.00000
      3      -2.4754      1.00000
      4      -1.8214      1.00000
      5       0.9759      1.00000
      6       1.4167      1.00496
      7       4.9695     -0.00000
      8       4.9909     -0.00000
      9       8.6253      0.00000
     10       8.7721      0.00000
     11       9.3123      0.00000
     12      10.9349      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2261      1.00000
      2      -4.2076      1.00000
      3      -2.4754      1.00000
      4      -1.8214      1.00000
      5       0.9759      1.00000
      6       1.4167      1.00496
      7       4.9695     -0.00000
      8       4.9909     -0.00000
      9       8.6253      0.00000
     10       8.7721      0.00000
     11       9.3123      0.00000
     12      10.9349      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2261      1.00000
      2      -4.2076      1.00000
      3      -2.4754      1.00000
      4      -1.8214      1.00000
      5       0.9759      1.00000
      6       1.4167      1.00496
      7       4.9695     -0.00000
      8       4.9909     -0.00000
      9       8.6253      0.00000
     10       8.7721      0.00000
     11       9.3123      0.00000
     12      10.9349      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8626      1.00000
      2      -8.8375      1.00000
      3      -5.6522      1.00000
      4      -1.5003      1.00000
      5       3.0815     -0.00000
      6       5.5936     -0.00000
      7       5.9528     -0.00000
      8       9.1544      0.00000
      9       9.4416      0.00000
     10      10.0572      0.00000
     11      10.1963      0.00000
     12      10.8714      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.8626      1.00000
      2      -8.8375      1.00000
      3      -5.6522      1.00000
      4      -1.5003      1.00000
      5       3.0815     -0.00000
      6       5.5936     -0.00000
      7       5.9528     -0.00000
      8       9.1544      0.00000
      9       9.4416      0.00000
     10      10.0572      0.00000
     11      10.1963      0.00000
     12      10.8714      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8626      1.00000
      2      -8.8375      1.00000
      3      -5.6522      1.00000
      4      -1.5003      1.00000
      5       3.0815     -0.00000
      6       5.5936     -0.00000
      7       5.9528     -0.00000
      8       9.1544      0.00000
      9       9.4416      0.00000
     10      10.0572      0.00000
     11      10.1963      0.00000
     12      10.8714      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6575      1.00000
      2      -7.6243      1.00000
      3      -4.4265      1.00000
      4      -0.3078      1.00000
      5       3.9898     -0.00000
      6       5.2865     -0.00000
      7       6.6239     -0.00000
      8       6.9759     -0.00000
      9       7.0887     -0.00000
     10       7.9654      0.00000
     11       9.5013      0.00000
     12       9.8719      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6575      1.00000
      2      -7.6243      1.00000
      3      -4.4265      1.00000
      4      -0.3078      1.00000
      5       3.9898     -0.00000
      6       5.2865     -0.00000
      7       6.6239     -0.00000
      8       6.9759     -0.00000
      9       7.0887     -0.00000
     10       7.9654      0.00000
     11       9.5013      0.00000
     12       9.8719      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6575      1.00000
      2      -7.6243      1.00000
      3      -4.4265      1.00000
      4      -0.3078      1.00000
      5       3.9898     -0.00000
      6       5.2865     -0.00000
      7       6.6239     -0.00000
      8       6.9759     -0.00000
      9       7.0887     -0.00000
     10       7.9654      0.00000
     11       9.5013      0.00000
     12       9.8719      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6575      1.00000
      2      -7.6243      1.00000
      3      -4.4265      1.00000
      4      -0.3078      1.00000
      5       3.9898     -0.00000
      6       5.2865     -0.00000
      7       6.6239     -0.00000
      8       6.9759     -0.00000
      9       7.0887     -0.00000
     10       7.9654      0.00000
     11       9.5013      0.00000
     12       9.8719      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6575      1.00000
      2      -7.6243      1.00000
      3      -4.4265      1.00000
      4      -0.3078      1.00000
      5       3.9898     -0.00000
      6       5.2865     -0.00000
      7       6.6239     -0.00000
      8       6.9759     -0.00000
      9       7.0887     -0.00000
     10       7.9654      0.00000
     11       9.5013      0.00000
     12       9.8719      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6575      1.00000
      2      -7.6243      1.00000
      3      -4.4265      1.00000
      4      -0.3078      1.00000
      5       3.9898     -0.00000
      6       5.2865     -0.00000
      7       6.6239     -0.00000
      8       6.9759     -0.00000
      9       7.0887     -0.00000
     10       7.9654      0.00000
     11       9.5013      0.00000
     12       9.8719      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8447      1.00000
      2      -5.7991      1.00000
      3      -2.6076      1.00000
      4       0.9414      1.00000
      5       1.8017      0.67658
      6       3.2858     -0.00000
      7       5.6421     -0.00000
      8       6.0934     -0.00000
      9       6.9730     -0.00000
     10       8.2411      0.00000
     11       8.4397      0.00000
     12       8.7639      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8447      1.00000
      2      -5.7991      1.00000
      3      -2.6076      1.00000
      4       0.9414      1.00000
      5       1.8017      0.67658
      6       3.2858     -0.00000
      7       5.6421     -0.00000
      8       6.0934     -0.00000
      9       6.9730     -0.00000
     10       8.2411      0.00000
     11       8.4397      0.00000
     12       8.7639      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8447      1.00000
      2      -5.7991      1.00000
      3      -2.6076      1.00000
      4       0.9414      1.00000
      5       1.8017      0.67659
      6       3.2858     -0.00000
      7       5.6421     -0.00000
      8       6.0934     -0.00000
      9       6.9730     -0.00000
     10       8.2411      0.00000
     11       8.4397      0.00000
     12       8.7639      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8447      1.00000
      2      -5.7991      1.00000
      3      -2.6076      1.00000
      4       0.9414      1.00000
      5       1.8017      0.67658
      6       3.2858     -0.00000
      7       5.6421     -0.00000
      8       6.0934     -0.00000
      9       6.9730     -0.00000
     10       8.2411      0.00000
     11       8.4397      0.00000
     12       8.7639      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8447      1.00000
      2      -5.7991      1.00000
      3      -2.6076      1.00000
      4       0.9414      1.00000
      5       1.8017      0.67659
      6       3.2858     -0.00000
      7       5.6421     -0.00000
      8       6.0934     -0.00000
      9       6.9730     -0.00000
     10       8.2411      0.00000
     11       8.4397      0.00000
     12       8.7639      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8447      1.00000
      2      -5.7991      1.00000
      3      -2.6076      1.00000
      4       0.9414      1.00000
      5       1.8017      0.67658
      6       3.2858     -0.00000
      7       5.6421     -0.00000
      8       6.0934     -0.00000
      9       6.9730     -0.00000
     10       8.2411      0.00000
     11       8.4397      0.00000
     12       8.7639      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4207      1.00000
      2      -3.3861      1.00000
      3      -2.4287      1.00000
      4      -0.5848      1.00000
      5       0.2895      1.00000
      6       2.8717     -0.00000
      7       3.9057     -0.00000
      8       6.1875     -0.00000
      9       6.5649     -0.00000
     10       7.9045      0.00000
     11       8.3533      0.00000
     12      10.1403      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4207      1.00000
      2      -3.3861      1.00000
      3      -2.4287      1.00000
      4      -0.5848      1.00000
      5       0.2895      1.00000
      6       2.8717     -0.00000
      7       3.9057     -0.00000
      8       6.1875     -0.00000
      9       6.5649     -0.00000
     10       7.9045      0.00000
     11       8.3533      0.00000
     12      10.1403      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4207      1.00000
      2      -3.3861      1.00000
      3      -2.4287      1.00000
      4      -0.5848      1.00000
      5       0.2895      1.00000
      6       2.8717     -0.00000
      7       3.9057     -0.00000
      8       6.1875     -0.00000
      9       6.5649     -0.00000
     10       7.9045      0.00000
     11       8.3533      0.00000
     12      10.1403      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4207      1.00000
      2      -3.3861      1.00000
      3      -2.4287      1.00000
      4      -0.5848      1.00000
      5       0.2895      1.00000
      6       2.8717     -0.00000
      7       3.9057     -0.00000
      8       6.1875     -0.00000
      9       6.5649     -0.00000
     10       7.9045      0.00000
     11       8.3533      0.00000
     12      10.1403      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4207      1.00000
      2      -3.3861      1.00000
      3      -2.4287      1.00000
      4      -0.5848      1.00000
      5       0.2895      1.00000
      6       2.8717     -0.00000
      7       3.9057     -0.00000
      8       6.1875     -0.00000
      9       6.5649     -0.00000
     10       7.9045      0.00000
     11       8.3533      0.00000
     12      10.1403      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4207      1.00000
      2      -3.3861      1.00000
      3      -2.4287      1.00000
      4      -0.5848      1.00000
      5       0.2895      1.00000
      6       2.8717     -0.00000
      7       3.9057     -0.00000
      8       6.1875     -0.00000
      9       6.5649     -0.00000
     10       7.9045      0.00000
     11       8.3533      0.00000
     12      10.1403      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.1029      1.00000
      3      -2.9023      1.00000
      4       1.1210      1.00000
      5       3.7413     -0.00000
      6       3.8378     -0.00000
      7       5.4094     -0.00000
      8       5.4616     -0.00000
      9       6.3425     -0.00000
     10       7.7525      0.00000
     11       8.2009      0.00000
     12       8.7388      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.1029      1.00000
      3      -2.9023      1.00000
      4       1.1210      1.00000
      5       3.7413     -0.00000
      6       3.8378     -0.00000
      7       5.4094     -0.00000
      8       5.4616     -0.00000
      9       6.3425     -0.00000
     10       7.7525      0.00000
     11       8.2009      0.00000
     12       8.7388      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.1029      1.00000
      3      -2.9023      1.00000
      4       1.1210      1.00000
      5       3.7413     -0.00000
      6       3.8378     -0.00000
      7       5.4094     -0.00000
      8       5.4616     -0.00000
      9       6.3425     -0.00000
     10       7.7525      0.00000
     11       8.2009      0.00000
     12       8.7388      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0227      1.00000
      2      -3.9756      1.00000
      3      -0.9349      1.00000
      4       0.1312      1.00000
      5       2.0895     -0.03546
      6       2.7447     -0.00000
      7       3.5681     -0.00000
      8       4.7549     -0.00000
      9       5.5667     -0.00000
     10       7.2802     -0.00000
     11       7.8647      0.00000
     12       8.8418      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0227      1.00000
      2      -3.9756      1.00000
      3      -0.9349      1.00000
      4       0.1312      1.00000
      5       2.0895     -0.03546
      6       2.7447     -0.00000
      7       3.5681     -0.00000
      8       4.7549     -0.00000
      9       5.5667     -0.00000
     10       7.2802     -0.00000
     11       7.8647      0.00000
     12       8.8418      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0227      1.00000
      2      -3.9756      1.00000
      3      -0.9349      1.00000
      4       0.1312      1.00000
      5       2.0895     -0.03546
      6       2.7447     -0.00000
      7       3.5681     -0.00000
      8       4.7549     -0.00000
      9       5.5667     -0.00000
     10       7.2802     -0.00000
     11       7.8647      0.00000
     12       8.8418      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0227      1.00000
      2      -3.9756      1.00000
      3      -0.9349      1.00000
      4       0.1312      1.00000
      5       2.0895     -0.03546
      6       2.7447     -0.00000
      7       3.5681     -0.00000
      8       4.7549     -0.00000
      9       5.5667     -0.00000
     10       7.2802     -0.00000
     11       7.8647      0.00000
     12       8.8418      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0227      1.00000
      2      -3.9756      1.00000
      3      -0.9349      1.00000
      4       0.1312      1.00000
      5       2.0895     -0.03546
      6       2.7447     -0.00000
      7       3.5681     -0.00000
      8       4.7549     -0.00000
      9       5.5667     -0.00000
     10       7.2802     -0.00000
     11       7.8647      0.00000
     12       8.8418      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0227      1.00000
      2      -3.9756      1.00000
      3      -0.9349      1.00000
      4       0.1312      1.00000
      5       2.0895     -0.03546
      6       2.7447     -0.00000
      7       3.5681     -0.00000
      8       4.7549     -0.00000
      9       5.5667     -0.00000
     10       7.2802     -0.00000
     11       7.8647      0.00000
     12       8.8418      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.3165      1.00000
      2      -3.2799      1.00000
      3      -1.5935      1.00000
      4      -0.9103      1.00000
      5       1.7712      0.78969
      6       1.9019      0.26487
      7       3.1121     -0.00000
      8       4.8048     -0.00000
      9       5.8448     -0.00000
     10       5.8738     -0.00000
     11       7.6680      0.00000
     12       9.2755      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3165      1.00000
      2      -3.2799      1.00000
      3      -1.5935      1.00000
      4      -0.9103      1.00000
      5       1.7712      0.78969
      6       1.9019      0.26488
      7       3.1121     -0.00000
      8       4.8048     -0.00000
      9       5.8448     -0.00000
     10       5.8738     -0.00000
     11       7.6680      0.00000
     12       9.2755      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3165      1.00000
      2      -3.2799      1.00000
      3      -1.5935      1.00000
      4      -0.9103      1.00000
      5       1.7712      0.78969
      6       1.9019      0.26487
      7       3.1121     -0.00000
      8       4.8048     -0.00000
      9       5.8448     -0.00000
     10       5.8738     -0.00000
     11       7.6680      0.00000
     12       9.2755      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5918      1.00000
      2      -1.6035      1.00000
      3      -0.6335      1.00000
      4      -0.6302      1.00000
      5       1.1702      1.00001
      6       1.1809      1.00001
      7       2.5560     -0.00000
      8       4.5703     -0.00000
      9       4.9745     -0.00000
     10       5.6263     -0.00000
     11       7.9701      0.00000
     12       8.1780      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.5918      1.00000
      2      -1.6035      1.00000
      3      -0.6335      1.00000
      4      -0.6302      1.00000
      5       1.1702      1.00001
      6       1.1809      1.00001
      7       2.5560     -0.00000
      8       4.5703     -0.00000
      9       4.9745     -0.00000
     10       5.6263     -0.00000
     11       7.9701      0.00000
     12       8.1780      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5918      1.00000
      2      -1.6035      1.00000
      3      -0.6335      1.00000
      4      -0.6302      1.00000
      5       1.1702      1.00001
      6       1.1809      1.00001
      7       2.5560     -0.00000
      8       4.5703     -0.00000
      9       4.9745     -0.00000
     10       5.6263     -0.00000
     11       7.9701      0.00000
     12       8.1780      0.00000
 Fermi energy:         1.8471663814

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7645      1.00000
      2      -9.7443      1.00000
      3      -6.5685      1.00000
      4      -2.3940      1.00000
      5       2.3202     -0.00205
      6       4.8665     -0.00000
      7       5.2253     -0.00000
      8       9.0823      0.00000
      9       9.4306      0.00000
     10      15.0156      0.00000
     11      15.0159      0.00000
     12      15.1397      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4639      1.00000
      2      -9.4422      1.00000
      3      -6.2633      1.00000
      4      -2.0967      1.00000
      5       2.5760     -0.00000
      6       5.1125     -0.00000
      7       5.4697     -0.00000
      8       9.2828      0.00000
      9       9.6533      0.00000
     10      11.4640      0.00000
     11      12.9317      0.00000
     12      13.0423      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4639      1.00000
      2      -9.4422      1.00000
      3      -6.2633      1.00000
      4      -2.0967      1.00000
      5       2.5760     -0.00000
      6       5.1125     -0.00000
      7       5.4697     -0.00000
      8       9.2828      0.00000
      9       9.6533      0.00000
     10      11.4640      0.00000
     11      12.9317      0.00000
     12      13.0423      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4639      1.00000
      2      -9.4422      1.00000
      3      -6.2633      1.00000
      4      -2.0967      1.00000
      5       2.5760     -0.00000
      6       5.1125     -0.00000
      7       5.4697     -0.00000
      8       9.2828      0.00000
      9       9.6533      0.00000
     10      11.4640      0.00000
     11      12.9317      0.00000
     12      13.0423      0.00000

 k-point     5 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5612      1.00000
      2      -8.5342      1.00000
      3      -5.3453      1.00000
      4      -1.2003      1.00000
      5       3.3266     -0.00000
      6       5.7965     -0.00000
      7       6.1760     -0.00000
      8       7.2678     -0.00000
      9       8.8577      0.00000
     10       9.9989      0.00000
     11      10.4568      0.00000
     12      11.4245      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5612      1.00000
      2      -8.5342      1.00000
      3      -5.3453      1.00000
      4      -1.2003      1.00000
      5       3.3266     -0.00000
      6       5.7965     -0.00000
      7       6.1760     -0.00000
      8       7.2678     -0.00000
      9       8.8577      0.00000
     10       9.9989      0.00000
     11      10.4574      0.00000
     12      11.4245      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.5612      1.00000
      2      -8.5342      1.00000
      3      -5.3453      1.00000
      4      -1.2003      1.00000
      5       3.3266     -0.00000
      6       5.7965     -0.00000
      7       6.1760     -0.00000
      8       7.2678     -0.00000
      9       8.8577      0.00000
     10       9.9989      0.00000
     11      10.4569      0.00000
     12      11.4245      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0539      1.00000
      2      -7.0162      1.00000
      3      -3.8153      1.00000
      4       0.2650      1.00000
      5       2.9503     -0.00000
      6       4.6020     -0.00000
      7       5.1226     -0.00000
      8       7.0859     -0.00000
      9       7.4585      0.00000
     10       7.8330      0.00000
     11      10.2553      0.00000
     12      10.9970      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0539      1.00000
      2      -7.0162      1.00000
      3      -3.8153      1.00000
      4       0.2650      1.00000
      5       2.9503     -0.00000
      6       4.6020     -0.00000
      7       5.1226     -0.00000
      8       7.0859     -0.00000
      9       7.4585      0.00000
     10       7.8330      0.00000
     11      10.2553      0.00000
     12      10.9970      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.0539      1.00000
      2      -7.0162      1.00000
      3      -3.8153      1.00000
      4       0.2650      1.00000
      5       2.9503     -0.00000
      6       4.6020     -0.00000
      7       5.1226     -0.00000
      8       7.0859     -0.00000
      9       7.4585      0.00000
     10       7.8330      0.00000
     11      10.2553      0.00000
     12      10.9970      0.00000

 k-point    11 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9372      1.00000
      2      -4.8885      1.00000
      3      -1.8111      1.00000
      4      -0.7696      1.00000
      5       1.2653      1.00016
      6       2.4892     -0.00003
      7       4.3425     -0.00000
      8       6.4173     -0.00000
      9       7.9740      0.00000
     10       8.8528      0.00000
     11       9.1797      0.00000
     12       9.5488      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9372      1.00000
      2      -4.8885      1.00000
      3      -1.8111      1.00000
      4      -0.7696      1.00000
      5       1.2653      1.00016
      6       2.4892     -0.00003
      7       4.3425     -0.00000
      8       6.4173     -0.00000
      9       7.9740      0.00000
     10       8.8528      0.00000
     11       9.1798      0.00000
     12       9.5488      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9372      1.00000
      2      -4.8885      1.00000
      3      -1.8111      1.00000
      4      -0.7696      1.00000
      5       1.2653      1.00016
      6       2.4892     -0.00003
      7       4.3425     -0.00000
      8       6.4173     -0.00000
      9       7.9740      0.00000
     10       8.8528      0.00000
     11       9.1797      0.00000
     12       9.5488      0.00000

 k-point    14 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2256      1.00000
      2      -4.2071      1.00000
      3      -2.4750      1.00000
      4      -1.8211      1.00000
      5       0.9766      1.00000
      6       1.4173      1.00501
      7       4.9701     -0.00000
      8       4.9916     -0.00000
      9       8.6256      0.00000
     10       8.7724      0.00000
     11       9.3126      0.00000
     12      10.9352      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2256      1.00000
      2      -4.2071      1.00000
      3      -2.4750      1.00000
      4      -1.8211      1.00000
      5       0.9766      1.00000
      6       1.4173      1.00501
      7       4.9701     -0.00000
      8       4.9916     -0.00000
      9       8.6256      0.00000
     10       8.7724      0.00000
     11       9.3126      0.00000
     12      10.9352      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.2256      1.00000
      2      -4.2071      1.00000
      3      -2.4750      1.00000
      4      -1.8211      1.00000
      5       0.9766      1.00000
      6       1.4173      1.00501
      7       4.9701     -0.00000
      8       4.9916     -0.00000
      9       8.6256      0.00000
     10       8.7724      0.00000
     11       9.3126      0.00000
     12      10.9352      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8621      1.00000
      2      -8.8371      1.00000
      3      -5.6516      1.00000
      4      -1.4995      1.00000
      5       3.0819     -0.00000
      6       5.5937     -0.00000
      7       5.9529     -0.00000
      8       9.1546      0.00000
      9       9.4420      0.00000
     10      10.0576      0.00000
     11      10.1964      0.00000
     12      10.8716      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.8621      1.00000
      2      -8.8371      1.00000
      3      -5.6516      1.00000
      4      -1.4995      1.00000
      5       3.0819     -0.00000
      6       5.5937     -0.00000
      7       5.9529     -0.00000
      8       9.1546      0.00000
      9       9.4420      0.00000
     10      10.0576      0.00000
     11      10.1964      0.00000
     12      10.8716      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.8621      1.00000
      2      -8.8371      1.00000
      3      -5.6516      1.00000
      4      -1.4995      1.00000
      5       3.0819     -0.00000
      6       5.5937     -0.00000
      7       5.9529     -0.00000
      8       9.1546      0.00000
      9       9.4420      0.00000
     10      10.0576      0.00000
     11      10.1964      0.00000
     12      10.8716      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6570      1.00000
      2      -7.6239      1.00000
      3      -4.4259      1.00000
      4      -0.3070      1.00000
      5       3.9902     -0.00000
      6       5.2869     -0.00000
      7       6.6241     -0.00000
      8       6.9761     -0.00000
      9       7.0890     -0.00000
     10       7.9658      0.00000
     11       9.5015      0.00000
     12       9.8722      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6570      1.00000
      2      -7.6239      1.00000
      3      -4.4259      1.00000
      4      -0.3070      1.00000
      5       3.9902     -0.00000
      6       5.2869     -0.00000
      7       6.6241     -0.00000
      8       6.9761     -0.00000
      9       7.0890     -0.00000
     10       7.9658      0.00000
     11       9.5015      0.00000
     12       9.8722      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6570      1.00000
      2      -7.6239      1.00000
      3      -4.4259      1.00000
      4      -0.3070      1.00000
      5       3.9902     -0.00000
      6       5.2869     -0.00000
      7       6.6241     -0.00000
      8       6.9761     -0.00000
      9       7.0890     -0.00000
     10       7.9658      0.00000
     11       9.5015      0.00000
     12       9.8722      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.6570      1.00000
      2      -7.6239      1.00000
      3      -4.4259      1.00000
      4      -0.3070      1.00000
      5       3.9902     -0.00000
      6       5.2869     -0.00000
      7       6.6241     -0.00000
      8       6.9761     -0.00000
      9       7.0890     -0.00000
     10       7.9658      0.00000
     11       9.5015      0.00000
     12       9.8722      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6570      1.00000
      2      -7.6239      1.00000
      3      -4.4259      1.00000
      4      -0.3070      1.00000
      5       3.9902     -0.00000
      6       5.2869     -0.00000
      7       6.6241     -0.00000
      8       6.9761     -0.00000
      9       7.0890     -0.00000
     10       7.9658      0.00000
     11       9.5015      0.00000
     12       9.8722      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6570      1.00000
      2      -7.6239      1.00000
      3      -4.4259      1.00000
      4      -0.3070      1.00000
      5       3.9902     -0.00000
      6       5.2869     -0.00000
      7       6.6241     -0.00000
      8       6.9761     -0.00000
      9       7.0890     -0.00000
     10       7.9658      0.00000
     11       9.5015      0.00000
     12       9.8722      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8442      1.00000
      2      -5.7987      1.00000
      3      -2.6070      1.00000
      4       0.9417      1.00000
      5       1.8027      0.67286
      6       3.2862     -0.00000
      7       5.6424     -0.00000
      8       6.0939     -0.00000
      9       6.9733     -0.00000
     10       8.2412      0.00000
     11       8.4398      0.00000
     12       8.7642      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8442      1.00000
      2      -5.7987      1.00000
      3      -2.6070      1.00000
      4       0.9417      1.00000
      5       1.8027      0.67286
      6       3.2862     -0.00000
      7       5.6424     -0.00000
      8       6.0939     -0.00000
      9       6.9733     -0.00000
     10       8.2412      0.00000
     11       8.4398      0.00000
     12       8.7642      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8442      1.00000
      2      -5.7987      1.00000
      3      -2.6070      1.00000
      4       0.9417      1.00000
      5       1.8027      0.67285
      6       3.2862     -0.00000
      7       5.6424     -0.00000
      8       6.0939     -0.00000
      9       6.9733     -0.00000
     10       8.2412      0.00000
     11       8.4398      0.00000
     12       8.7642      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8442      1.00000
      2      -5.7987      1.00000
      3      -2.6070      1.00000
      4       0.9417      1.00000
      5       1.8027      0.67286
      6       3.2862     -0.00000
      7       5.6424     -0.00000
      8       6.0939     -0.00000
      9       6.9733     -0.00000
     10       8.2412      0.00000
     11       8.4398      0.00000
     12       8.7642      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.8442      1.00000
      2      -5.7987      1.00000
      3      -2.6070      1.00000
      4       0.9417      1.00000
      5       1.8027      0.67285
      6       3.2862     -0.00000
      7       5.6424     -0.00000
      8       6.0939     -0.00000
      9       6.9733     -0.00000
     10       8.2412      0.00000
     11       8.4398      0.00000
     12       8.7642      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8442      1.00000
      2      -5.7987      1.00000
      3      -2.6070      1.00000
      4       0.9417      1.00000
      5       1.8027      0.67286
      6       3.2862     -0.00000
      7       5.6424     -0.00000
      8       6.0939     -0.00000
      9       6.9733     -0.00000
     10       8.2412      0.00000
     11       8.4398      0.00000
     12       8.7642      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4202      1.00000
      2      -3.3857      1.00000
      3      -2.4282      1.00000
      4      -0.5845      1.00000
      5       0.2902      1.00000
      6       2.8723     -0.00000
      7       3.9064     -0.00000
      8       6.1879     -0.00000
      9       6.5655     -0.00000
     10       7.9048      0.00000
     11       8.3535      0.00000
     12      10.1405      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4202      1.00000
      2      -3.3857      1.00000
      3      -2.4282      1.00000
      4      -0.5845      1.00000
      5       0.2902      1.00000
      6       2.8723     -0.00000
      7       3.9064     -0.00000
      8       6.1879     -0.00000
      9       6.5655     -0.00000
     10       7.9048      0.00000
     11       8.3535      0.00000
     12      10.1405      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4202      1.00000
      2      -3.3857      1.00000
      3      -2.4282      1.00000
      4      -0.5845      1.00000
      5       0.2902      1.00000
      6       2.8723     -0.00000
      7       3.9064     -0.00000
      8       6.1879     -0.00000
      9       6.5655     -0.00000
     10       7.9048      0.00000
     11       8.3535      0.00000
     12      10.1405      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4202      1.00000
      2      -3.3857      1.00000
      3      -2.4282      1.00000
      4      -0.5845      1.00000
      5       0.2902      1.00000
      6       2.8723     -0.00000
      7       3.9064     -0.00000
      8       6.1879     -0.00000
      9       6.5655     -0.00000
     10       7.9048      0.00000
     11       8.3535      0.00000
     12      10.1405      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4202      1.00000
      2      -3.3857      1.00000
      3      -2.4282      1.00000
      4      -0.5845      1.00000
      5       0.2902      1.00000
      6       2.8723     -0.00000
      7       3.9064     -0.00000
      8       6.1879     -0.00000
      9       6.5655     -0.00000
     10       7.9048      0.00000
     11       8.3535      0.00000
     12      10.1405      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4202      1.00000
      2      -3.3857      1.00000
      3      -2.4282      1.00000
      4      -0.5845      1.00000
      5       0.2902      1.00000
      6       2.8723     -0.00000
      7       3.9064     -0.00000
      8       6.1879     -0.00000
      9       6.5655     -0.00000
     10       7.9048      0.00000
     11       8.3535      0.00000
     12      10.1405      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1459      1.00000
      2      -6.1025      1.00000
      3      -2.9017      1.00000
      4       1.1217      1.00000
      5       3.7419     -0.00000
      6       3.8384     -0.00000
      7       5.4097     -0.00000
      8       5.4620     -0.00000
      9       6.3426     -0.00000
     10       7.7528      0.00000
     11       8.1993      0.00000
     12       8.8056      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.1459      1.00000
      2      -6.1025      1.00000
      3      -2.9017      1.00000
      4       1.1217      1.00000
      5       3.7419     -0.00000
      6       3.8384     -0.00000
      7       5.4097     -0.00000
      8       5.4620     -0.00000
      9       6.3426     -0.00000
     10       7.7528      0.00000
     11       8.1995      0.00000
     12       8.7971      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.1459      1.00000
      2      -6.1025      1.00000
      3      -2.9017      1.00000
      4       1.1217      1.00000
      5       3.7419     -0.00000
      6       3.8384     -0.00000
      7       5.4097     -0.00000
      8       5.4620     -0.00000
      9       6.3426     -0.00000
     10       7.7528      0.00000
     11       8.1993      0.00000
     12       8.8276      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0222      1.00000
      2      -3.9752      1.00000
      3      -0.9343      1.00000
      4       0.1316      1.00000
      5       2.0899     -0.03546
      6       2.7451     -0.00000
      7       3.5690     -0.00000
      8       4.7553     -0.00000
      9       5.5672     -0.00000
     10       7.2805     -0.00000
     11       7.8652      0.00000
     12       8.8422      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0222      1.00000
      2      -3.9752      1.00000
      3      -0.9343      1.00000
      4       0.1316      1.00000
      5       2.0899     -0.03546
      6       2.7451     -0.00000
      7       3.5690     -0.00000
      8       4.7553     -0.00000
      9       5.5672     -0.00000
     10       7.2805     -0.00000
     11       7.8652      0.00000
     12       8.8422      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0222      1.00000
      2      -3.9752      1.00000
      3      -0.9343      1.00000
      4       0.1316      1.00000
      5       2.0899     -0.03546
      6       2.7451     -0.00000
      7       3.5690     -0.00000
      8       4.7553     -0.00000
      9       5.5672     -0.00000
     10       7.2805     -0.00000
     11       7.8652      0.00000
     12       8.8422      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0222      1.00000
      2      -3.9752      1.00000
      3      -0.9343      1.00000
      4       0.1316      1.00000
      5       2.0899     -0.03546
      6       2.7451     -0.00000
      7       3.5690     -0.00000
      8       4.7553     -0.00000
      9       5.5672     -0.00000
     10       7.2805     -0.00000
     11       7.8652      0.00000
     12       8.8422      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0222      1.00000
      2      -3.9752      1.00000
      3      -0.9343      1.00000
      4       0.1316      1.00000
      5       2.0899     -0.03546
      6       2.7451     -0.00000
      7       3.5690     -0.00000
      8       4.7553     -0.00000
      9       5.5672     -0.00000
     10       7.2805     -0.00000
     11       7.8652      0.00000
     12       8.8422      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0222      1.00000
      2      -3.9752      1.00000
      3      -0.9343      1.00000
      4       0.1316      1.00000
      5       2.0899     -0.03546
      6       2.7451     -0.00000
      7       3.5690     -0.00000
      8       4.7553     -0.00000
      9       5.5672     -0.00000
     10       7.2805     -0.00000
     11       7.8652      0.00000
     12       8.8422      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.3160      1.00000
      2      -3.2794      1.00000
      3      -1.5931      1.00000
      4      -0.9100      1.00000
      5       1.7719      0.78761
      6       1.9025      0.26283
      7       3.1125     -0.00000
      8       4.8052     -0.00000
      9       5.8455     -0.00000
     10       5.8744     -0.00000
     11       7.6685      0.00000
     12       9.2758      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3160      1.00000
      2      -3.2794      1.00000
      3      -1.5931      1.00000
      4      -0.9100      1.00000
      5       1.7719      0.78761
      6       1.9025      0.26283
      7       3.1125     -0.00000
      8       4.8052     -0.00000
      9       5.8455     -0.00000
     10       5.8744     -0.00000
     11       7.6685      0.00000
     12       9.2758      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3160      1.00000
      2      -3.2794      1.00000
      3      -1.5931      1.00000
      4      -0.9100      1.00000
      5       1.7719      0.78761
      6       1.9025      0.26283
      7       3.1125     -0.00000
      8       4.8052     -0.00000
      9       5.8455     -0.00000
     10       5.8744     -0.00000
     11       7.6685      0.00000
     12       9.2758      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5913      1.00000
      2      -1.6031      1.00000
      3      -0.6331      1.00000
      4      -0.6297      1.00000
      5       1.1706      1.00001
      6       1.1812      1.00001
      7       2.5566     -0.00000
      8       4.5709     -0.00000
      9       4.9751     -0.00000
     10       5.6270     -0.00000
     11       7.9706      0.00000
     12       8.1785      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.5913      1.00000
      2      -1.6031      1.00000
      3      -0.6331      1.00000
      4      -0.6297      1.00000
      5       1.1706      1.00001
      6       1.1812      1.00001
      7       2.5566     -0.00000
      8       4.5709     -0.00000
      9       4.9751     -0.00000
     10       5.6270     -0.00000
     11       7.9706      0.00000
     12       8.1785      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5913      1.00000
      2      -1.6031      1.00000
      3      -0.6331      1.00000
      4      -0.6297      1.00000
      5       1.1706      1.00001
      6       1.1812      1.00001
      7       2.5566     -0.00000
      8       4.5709     -0.00000
      9       4.9751     -0.00000
     10       5.6270     -0.00000
     11       7.9706      0.00000
     12       8.1785      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.113  13.852  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.852  23.643  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.878  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.793   0.000   0.000
 -0.006  -0.009   0.000   5.472  -0.000   0.000  15.800  -0.000
  0.000   0.000   0.000  -0.000   5.470   0.000  -0.000  15.793
 pseudopotential strength for first ion, spin component:           2
  8.113  13.852  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.852  23.643  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.470   0.000   0.000
 -0.002  -0.003   0.000   1.878  -0.000   0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.470
 -0.000  -0.000   5.470   0.000   0.000  15.793   0.000   0.000
 -0.006  -0.009   0.000   5.472  -0.000   0.000  15.800  -0.000
 -0.000  -0.000   0.000  -0.000   5.470   0.000  -0.000  15.793
 total augmentation occupancy for first ion, spin component:           1
115.336 -61.605   0.000  -0.326   0.000   0.000   0.015   0.000
-61.605  32.906  -0.000   0.165  -0.000  -0.000  -0.007  -0.000
  0.000  -0.000   2.091  -0.000  -0.000  -0.324   0.000   0.000
 -0.326   0.165  -0.000   1.704   0.000   0.000  -0.261  -0.000
  0.000  -0.000  -0.000   0.000   2.091   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
  0.015  -0.007   0.000  -0.261  -0.000  -0.000   0.040   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
  0.005  -0.002  -0.000  -0.002  -0.000   0.000   0.000   0.000
 -0.002   0.001   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
 -0.002   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


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     71.2337: real time     71.7012
    FORNL :  cpu time      0.2666: real time      0.2698
    FORCOR:  cpu time      1.7788: real time      1.7879
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.984E-06 0.691E-05 0.119E+03   -.839E-13 -.467E-13 -.118E+03   -.144E-05 -.727E-05 -.841E+00
   0.307E-06 0.278E-06 -.868E-02   0.123E-12 0.716E-13 0.105E-01   -.526E-06 0.268E-06 -.110E-02
   0.393E-06 0.120E-04 -.119E+03   -.448E-13 -.254E-13 0.118E+03   -.430E-06 -.122E-04 0.833E+00
 -----------------------------------------------------------------------------------------------
   0.159E-05 0.200E-04 0.864E-02   -.554E-14 -.486E-15 0.142E-13   -.240E-05 -.192E-04 -.921E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.003359
      2.85746      1.64976      2.36803         0.000000      0.000001      0.000991
      0.00000      0.00000      4.73683         0.000000     -0.000000      0.002368
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.001115


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.06014202 eV

  energy  without entropy=       -8.05271260  energy(sigma->0) =       -8.05766554
 
 d Force = 0.7729390E-05[ 0.429E-05, 0.112E-04]  d Energy = 0.1000872E-04-0.228E-05
 d Force = 0.1611892E+00[ 0.161E+00, 0.161E+00]  d Ewald  = 0.1611892E+00-0.525E-09


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


    POTLOK:  cpu time      1.7784: real time      1.7876


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.318E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.6660
 eigenvalue spectrum of G is  6.6660


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    630.8835: real time    635.7413
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    48781. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1674. kBytes
   fftplans  :       3398. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       1969. kBytes
   wavefun   :       7545. kBytes
   fock_wrk  :       1742. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    13706.659
                            User time (sec):    12937.935
                          System time (sec):      768.724
                         Elapsed time (sec):    13811.581
  
                   Maximum memory used (kb):      264832.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       115955
                          Major page faults:          130
                 Voluntary context switches:         2406
