 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2022.10.31  16:26:06
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORE=   8 cores,    8 groups


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


 INCAR:
   SYSTEM = qvasp
   PREC = Normal
   ENCUT = 500 eV
   NELMIN = 5
   LREAL = F
   EDIFF = 1E-5
   SIGMA = 0.2
   NPAR = 8
   ISPIN = 1
   ICHARG = 2
   EDIFFG = -0.03        force
   NSW = 300          max steps for IOM
   IBRION = 2
   POTIM = 0.5
   ISIF = 3            suface:2 crystal:3
   PSTRESS = 0
   LCHARG = .FALSE.
   LWAVE = F

 POTCAR:    PAW_PBE Cd 06Sep2000                  
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Cd 06Sep2000                  
   VRHFIN =Cd : s2 d10                                                                              
   LEXCH  = PE                                                                                      
   EATOM  =  1293.1815 eV,   95.0462 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cd 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =  112.411; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)                               
   ENMAX  =  274.336; ENMIN  =  205.752 eV                                                          
   RCLOC  =    2.054    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  456.106                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.358    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.450    radius for radial grids                                                     
   RDEPT  =    1.955    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   12 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -26519.7817   2.0000                                                             
     2  0  0.50     -3936.9612   2.0000                                                             
     2  1  1.50     -3532.2230   6.0000                                                             
     3  0  0.50      -733.7908   2.0000                                                             
     3  1  1.50      -601.0792   6.0000                                                             
     3  2  2.50      -393.5307  10.0000                                                             
     4  0  0.50      -105.8977   2.0000                                                             
     4  1  1.50       -66.9488   6.0000                                                             
     4  2  2.50       -11.7331  10.0000                                                             
     5  0  0.50        -5.6592   2.0000                                                             
     5  1  0.50        -1.3606   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2    -11.7331479     23  2.300                                                                 
     2    -13.0937305     23  2.300                                                                 
     0     -5.6591502     23  2.300                                                                 
     0     -1.5561433     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1      8.3548275     23  2.300                                                                 
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  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 Cd 06Sep2000                  :
 energy of atom  1       EATOM=-1293.1815
 kinetic energy error for atom=    0.0063 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: CdS_mp-672_computed
  positions in direct lattice
  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

 VTST: version 4.2, (08/11/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: CdS_mp-672_computed
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.333  0.667  0.500-   4 2.57   4 2.57   4 2.57   3 2.58
   2  0.667  0.333  1.000-   3 2.57   3 2.57   3 2.57   4 2.58
   3  0.333  0.667  0.123-   2 2.57   2 2.57   2 2.57   1 2.58
   4  0.667  0.333  0.623-   1 2.57   1 2.57   1 2.57   2 2.58
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     4.2065000534
 C/A-ratio  =     1.6267442559
  
  Lattice vectors:
  
 A1 = (   4.2065000534,   0.0000000000,   0.0000000000)
 A2 = (  -2.1032500267,   3.6429359073,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   6.8428997993)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     104.8607

  direct lattice vectors                    reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.137251934  0.000000000
    -2.103250027  3.642935907  0.000000000     0.000000000  0.274503869  0.000000000
     0.000000000  0.000000000  6.842899799     0.000000000  0.000000000  0.146136876

  length of vectors
     4.206500053  4.206500053  6.842899799     0.274503869  0.274503869  0.146136876

  position of ions in fractional coordinates (direct lattice)
     0.333330005  0.666670024  0.499839991
     0.666670024  0.333330005  0.999840021
     0.333330005  0.666670024  0.123159997
     0.666670024  0.333330005  0.623160005

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

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

 
 
 KPOINTS: Auto                                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    9    9    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.026414147  0.015250215  0.000000000     0.111111111 -0.000000000  0.000000000
     0.000000000  0.030500430  0.000000000     0.000000000  0.111111111  0.000000000
     0.000000000  0.000000000  0.029227375     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.030500430  0.030500430  0.029227375

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     75 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.111111  0.000000  0.000000      4.000000
 -0.111111  0.111111  0.000000      2.000000
  0.222222  0.000000  0.000000      4.000000
 -0.222222  0.222222  0.000000      2.000000
  0.333333 -0.000000  0.000000      4.000000
 -0.333333  0.333333  0.000000      2.000000
  0.444444  0.000000  0.000000      4.000000
 -0.444444  0.444444  0.000000      2.000000
  0.111111  0.111111  0.000000      2.000000
 -0.111111  0.222222  0.000000      4.000000
  0.222222  0.111111  0.000000      4.000000
 -0.111111  0.333333  0.000000      4.000000
 -0.333333  0.222222  0.000000      4.000000
  0.333333  0.111111  0.000000      4.000000
 -0.111111  0.444444  0.000000      4.000000
 -0.444444  0.333333  0.000000      4.000000
  0.444444  0.111111  0.000000      4.000000
  0.444444  0.444444  0.000000      2.000000
  0.222222  0.222222  0.000000      2.000000
 -0.222222  0.444444  0.000000      4.000000
  0.333333  0.222222  0.000000      4.000000
 -0.222222 -0.444444  0.000000      4.000000
  0.444444  0.333333  0.000000      4.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.111111  0.000000  0.200000      8.000000
 -0.111111  0.111111  0.200000      4.000000
  0.222222  0.000000  0.200000      8.000000
 -0.222222  0.222222  0.200000      4.000000
  0.333333 -0.000000  0.200000      8.000000
 -0.333333  0.333333  0.200000      4.000000
  0.444444  0.000000  0.200000      8.000000
 -0.444444  0.444444  0.200000      4.000000
  0.111111  0.111111  0.200000      4.000000
 -0.111111  0.222222  0.200000      8.000000
  0.222222  0.111111  0.200000      8.000000
 -0.111111  0.333333  0.200000      8.000000
 -0.333333  0.222222  0.200000      8.000000
  0.333333  0.111111  0.200000      8.000000
 -0.111111  0.444444  0.200000      8.000000
 -0.444444  0.333333  0.200000      8.000000
  0.444444  0.111111  0.200000      8.000000
  0.444444  0.444444  0.200000      4.000000
  0.222222  0.222222  0.200000      4.000000
 -0.222222  0.444444  0.200000      8.000000
  0.333333  0.222222  0.200000      8.000000
 -0.222222 -0.444444  0.200000      8.000000
  0.444444  0.333333  0.200000      8.000000
  0.333333  0.333333  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.111111  0.000000  0.400000      8.000000
 -0.111111  0.111111  0.400000      4.000000
  0.222222  0.000000  0.400000      8.000000
 -0.222222  0.222222  0.400000      4.000000
  0.333333 -0.000000  0.400000      8.000000
 -0.333333  0.333333  0.400000      4.000000
  0.444444  0.000000  0.400000      8.000000
 -0.444444  0.444444  0.400000      4.000000
  0.111111  0.111111  0.400000      4.000000
 -0.111111  0.222222  0.400000      8.000000
  0.222222  0.111111  0.400000      8.000000
 -0.111111  0.333333  0.400000      8.000000
 -0.333333  0.222222  0.400000      8.000000
  0.333333  0.111111  0.400000      8.000000
 -0.111111  0.444444  0.400000      8.000000
 -0.444444  0.333333  0.400000      8.000000
  0.444444  0.111111  0.400000      8.000000
  0.444444  0.444444  0.400000      4.000000
  0.222222  0.222222  0.400000      4.000000
 -0.222222  0.444444  0.400000      8.000000
  0.333333  0.222222  0.400000      8.000000
 -0.222222 -0.444444  0.400000      8.000000
  0.444444  0.333333  0.400000      8.000000
  0.333333  0.333333  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.026414  0.015250  0.000000      4.000000
 -0.026414  0.015250  0.000000      2.000000
  0.052828  0.030500  0.000000      4.000000
 -0.052828  0.030500  0.000000      2.000000
  0.079242  0.045751  0.000000      4.000000
 -0.079242  0.045751  0.000000      2.000000
  0.105657  0.061001  0.000000      4.000000
 -0.105657  0.061001  0.000000      2.000000
  0.026414  0.045751  0.000000      2.000000
 -0.026414  0.045751  0.000000      4.000000
  0.052828  0.061001  0.000000      4.000000
 -0.026414  0.076251  0.000000      4.000000
 -0.079242  0.015250  0.000000      4.000000
  0.079242  0.076251  0.000000      4.000000
 -0.026414  0.106752  0.000000      4.000000
 -0.105657  0.030500  0.000000      4.000000
  0.105657  0.091501  0.000000      4.000000
  0.105657  0.183003  0.000000      2.000000
  0.052828  0.091501  0.000000      2.000000
 -0.052828  0.091501  0.000000      4.000000
  0.079242  0.106752  0.000000      4.000000
 -0.052828 -0.152502  0.000000      4.000000
  0.105657  0.152502  0.000000      4.000000
  0.079242  0.137252  0.000000      2.000000
  0.000000  0.000000  0.029227      2.000000
  0.026414  0.015250  0.029227      8.000000
 -0.026414  0.015250  0.029227      4.000000
  0.052828  0.030500  0.029227      8.000000
 -0.052828  0.030500  0.029227      4.000000
  0.079242  0.045751  0.029227      8.000000
 -0.079242  0.045751  0.029227      4.000000
  0.105657  0.061001  0.029227      8.000000
 -0.105657  0.061001  0.029227      4.000000
  0.026414  0.045751  0.029227      4.000000
 -0.026414  0.045751  0.029227      8.000000
  0.052828  0.061001  0.029227      8.000000
 -0.026414  0.076251  0.029227      8.000000
 -0.079242  0.015250  0.029227      8.000000
  0.079242  0.076251  0.029227      8.000000
 -0.026414  0.106752  0.029227      8.000000
 -0.105657  0.030500  0.029227      8.000000
  0.105657  0.091501  0.029227      8.000000
  0.105657  0.183003  0.029227      4.000000
  0.052828  0.091501  0.029227      4.000000
 -0.052828  0.091501  0.029227      8.000000
  0.079242  0.106752  0.029227      8.000000
 -0.052828 -0.152502  0.029227      8.000000
  0.105657  0.152502  0.029227      8.000000
  0.079242  0.137252  0.029227      4.000000
  0.000000  0.000000  0.058455      2.000000
  0.026414  0.015250  0.058455      8.000000
 -0.026414  0.015250  0.058455      4.000000
  0.052828  0.030500  0.058455      8.000000
 -0.052828  0.030500  0.058455      4.000000
  0.079242  0.045751  0.058455      8.000000
 -0.079242  0.045751  0.058455      4.000000
  0.105657  0.061001  0.058455      8.000000
 -0.105657  0.061001  0.058455      4.000000
  0.026414  0.045751  0.058455      4.000000
 -0.026414  0.045751  0.058455      8.000000
  0.052828  0.061001  0.058455      8.000000
 -0.026414  0.076251  0.058455      8.000000
 -0.079242  0.015250  0.058455      8.000000
  0.079242  0.076251  0.058455      8.000000
 -0.026414  0.106752  0.058455      8.000000
 -0.105657  0.030500  0.058455      8.000000
  0.105657  0.091501  0.058455      8.000000
  0.105657  0.183003  0.058455      4.000000
  0.052828  0.091501  0.058455      4.000000
 -0.052828  0.091501  0.058455      8.000000
  0.079242  0.106752  0.058455      8.000000
 -0.052828 -0.152502  0.058455      8.000000
  0.105657  0.152502  0.058455      8.000000
  0.079242  0.137252  0.058455      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     75   k-points in BZ     NKDIM =     75   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  23040
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   9490
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   80
   support grid    NGXF=    48 NGYF=   48 NGZF=   80
   ions per type =               2   2
   NGX,Y,Z   is equivalent  to a cutoff of   9.49,  9.49,  9.72 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.97, 18.97, 19.44 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  CdS_mp-672_computed                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.   7.67  7.67 12.48*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  456.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  5; NELMDL= -5     # 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   0.00000
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    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=  -0.404E-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 = 112.41 32.07
  Ionic Valenz
   ZVAL   =  12.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      36.0000    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  =     38    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 =  0.10E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      26.22       176.91
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.146317  2.166225 17.878641  1.314043
  Thomas-Fermi vector in A             =   2.283002
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    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     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            6
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      500.00
  volume of cell :      104.86
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.137251934  0.000000000
    -2.103250027  3.642935907  0.000000000     0.000000000  0.274503869  0.000000000
     0.000000000  0.000000000  6.842899799     0.000000000  0.000000000  0.146136876

  length of vectors
     4.206500053  4.206500053  6.842899799     0.274503869  0.274503869  0.146136876


 
 k-points in units of 2pi/SCALE and weight: Auto                                    
   0.00000000  0.00000000  0.00000000       0.002
   0.02641415  0.01525021  0.00000000       0.010
  -0.02641415  0.01525021  0.00000000       0.005
   0.05282829  0.03050043  0.00000000       0.010
  -0.05282829  0.03050043  0.00000000       0.005
   0.07924244  0.04575064  0.00000000       0.010
  -0.07924244  0.04575064  0.00000000       0.005
   0.10565659  0.06100086  0.00000000       0.010
  -0.10565659  0.06100086  0.00000000       0.005
   0.02641415  0.04575064  0.00000000       0.005
  -0.02641415  0.04575064  0.00000000       0.010
   0.05282829  0.06100086  0.00000000       0.010
  -0.02641415  0.07625107  0.00000000       0.010
  -0.07924244  0.01525021  0.00000000       0.010
   0.07924244  0.07625107  0.00000000       0.010
  -0.02641415  0.10675150  0.00000000       0.010
  -0.10565659  0.03050043  0.00000000       0.010
   0.10565659  0.09150129  0.00000000       0.010
   0.10565659  0.18300258  0.00000000       0.005
   0.05282829  0.09150129  0.00000000       0.005
  -0.05282829  0.09150129  0.00000000       0.010
   0.07924244  0.10675150  0.00000000       0.010
  -0.05282829 -0.15250215  0.00000000       0.010
   0.10565659  0.15250215  0.00000000       0.010
   0.07924244  0.13725193  0.00000000       0.005
   0.00000000  0.00000000  0.02922738       0.005
   0.02641415  0.01525021  0.02922738       0.020
  -0.02641415  0.01525021  0.02922738       0.010
   0.05282829  0.03050043  0.02922738       0.020
  -0.05282829  0.03050043  0.02922738       0.010
   0.07924244  0.04575064  0.02922738       0.020
  -0.07924244  0.04575064  0.02922738       0.010
   0.10565659  0.06100086  0.02922738       0.020
  -0.10565659  0.06100086  0.02922738       0.010
   0.02641415  0.04575064  0.02922738       0.010
  -0.02641415  0.04575064  0.02922738       0.020
   0.05282829  0.06100086  0.02922738       0.020
  -0.02641415  0.07625107  0.02922738       0.020
  -0.07924244  0.01525021  0.02922738       0.020
   0.07924244  0.07625107  0.02922738       0.020
  -0.02641415  0.10675150  0.02922738       0.020
  -0.10565659  0.03050043  0.02922738       0.020
   0.10565659  0.09150129  0.02922738       0.020
   0.10565659  0.18300258  0.02922738       0.010
   0.05282829  0.09150129  0.02922738       0.010
  -0.05282829  0.09150129  0.02922738       0.020
   0.07924244  0.10675150  0.02922738       0.020
  -0.05282829 -0.15250215  0.02922738       0.020
   0.10565659  0.15250215  0.02922738       0.020
   0.07924244  0.13725193  0.02922738       0.010
   0.00000000  0.00000000  0.05845475       0.005
   0.02641415  0.01525021  0.05845475       0.020
  -0.02641415  0.01525021  0.05845475       0.010
   0.05282829  0.03050043  0.05845475       0.020
  -0.05282829  0.03050043  0.05845475       0.010
   0.07924244  0.04575064  0.05845475       0.020
  -0.07924244  0.04575064  0.05845475       0.010
   0.10565659  0.06100086  0.05845475       0.020
  -0.10565659  0.06100086  0.05845475       0.010
   0.02641415  0.04575064  0.05845475       0.010
  -0.02641415  0.04575064  0.05845475       0.020
   0.05282829  0.06100086  0.05845475       0.020
  -0.02641415  0.07625107  0.05845475       0.020
  -0.07924244  0.01525021  0.05845475       0.020
   0.07924244  0.07625107  0.05845475       0.020
  -0.02641415  0.10675150  0.05845475       0.020
  -0.10565659  0.03050043  0.05845475       0.020
   0.10565659  0.09150129  0.05845475       0.020
   0.10565659  0.18300258  0.05845475       0.010
   0.05282829  0.09150129  0.05845475       0.010
  -0.05282829  0.09150129  0.05845475       0.020
   0.07924244  0.10675150  0.05845475       0.020
  -0.05282829 -0.15250215  0.05845475       0.020
   0.10565659  0.15250215  0.05845475       0.020
   0.07924244  0.13725193  0.05845475       0.010
 
 k-points in reciprocal lattice and weights: Auto                                    
   0.00000000  0.00000000  0.00000000       0.002
   0.11111111  0.00000000  0.00000000       0.010
  -0.11111111  0.11111111  0.00000000       0.005
   0.22222222  0.00000000  0.00000000       0.010
  -0.22222222  0.22222222  0.00000000       0.005
   0.33333333 -0.00000000  0.00000000       0.010
  -0.33333333  0.33333333  0.00000000       0.005
   0.44444444  0.00000000  0.00000000       0.010
  -0.44444444  0.44444444  0.00000000       0.005
   0.11111111  0.11111111  0.00000000       0.005
  -0.11111111  0.22222222  0.00000000       0.010
   0.22222222  0.11111111  0.00000000       0.010
  -0.11111111  0.33333333  0.00000000       0.010
  -0.33333333  0.22222222  0.00000000       0.010
   0.33333333  0.11111111  0.00000000       0.010
  -0.11111111  0.44444444  0.00000000       0.010
  -0.44444444  0.33333333  0.00000000       0.010
   0.44444444  0.11111111  0.00000000       0.010
   0.44444444  0.44444444  0.00000000       0.005
   0.22222222  0.22222222  0.00000000       0.005
  -0.22222222  0.44444444  0.00000000       0.010
   0.33333333  0.22222222  0.00000000       0.010
  -0.22222222 -0.44444444  0.00000000       0.010
   0.44444444  0.33333333  0.00000000       0.010
   0.33333333  0.33333333  0.00000000       0.005
   0.00000000  0.00000000  0.20000000       0.005
   0.11111111  0.00000000  0.20000000       0.020
  -0.11111111  0.11111111  0.20000000       0.010
   0.22222222  0.00000000  0.20000000       0.020
  -0.22222222  0.22222222  0.20000000       0.010
   0.33333333 -0.00000000  0.20000000       0.020
  -0.33333333  0.33333333  0.20000000       0.010
   0.44444444  0.00000000  0.20000000       0.020
  -0.44444444  0.44444444  0.20000000       0.010
   0.11111111  0.11111111  0.20000000       0.010
  -0.11111111  0.22222222  0.20000000       0.020
   0.22222222  0.11111111  0.20000000       0.020
  -0.11111111  0.33333333  0.20000000       0.020
  -0.33333333  0.22222222  0.20000000       0.020
   0.33333333  0.11111111  0.20000000       0.020
  -0.11111111  0.44444444  0.20000000       0.020
  -0.44444444  0.33333333  0.20000000       0.020
   0.44444444  0.11111111  0.20000000       0.020
   0.44444444  0.44444444  0.20000000       0.010
   0.22222222  0.22222222  0.20000000       0.010
  -0.22222222  0.44444444  0.20000000       0.020
   0.33333333  0.22222222  0.20000000       0.020
  -0.22222222 -0.44444444  0.20000000       0.020
   0.44444444  0.33333333  0.20000000       0.020
   0.33333333  0.33333333  0.20000000       0.010
   0.00000000  0.00000000  0.40000000       0.005
   0.11111111  0.00000000  0.40000000       0.020
  -0.11111111  0.11111111  0.40000000       0.010
   0.22222222  0.00000000  0.40000000       0.020
  -0.22222222  0.22222222  0.40000000       0.010
   0.33333333 -0.00000000  0.40000000       0.020
  -0.33333333  0.33333333  0.40000000       0.010
   0.44444444  0.00000000  0.40000000       0.020
  -0.44444444  0.44444444  0.40000000       0.010
   0.11111111  0.11111111  0.40000000       0.010
  -0.11111111  0.22222222  0.40000000       0.020
   0.22222222  0.11111111  0.40000000       0.020
  -0.11111111  0.33333333  0.40000000       0.020
  -0.33333333  0.22222222  0.40000000       0.020
   0.33333333  0.11111111  0.40000000       0.020
  -0.11111111  0.44444444  0.40000000       0.020
  -0.44444444  0.33333333  0.40000000       0.020
   0.44444444  0.11111111  0.40000000       0.020
   0.44444444  0.44444444  0.40000000       0.010
   0.22222222  0.22222222  0.40000000       0.010
  -0.22222222  0.44444444  0.40000000       0.020
   0.33333333  0.22222222  0.40000000       0.020
  -0.22222222 -0.44444444  0.40000000       0.020
   0.44444444  0.33333333  0.40000000       0.020
   0.33333333  0.33333333  0.40000000       0.010
 
 position of ions in fractional coordinates (direct lattice) 
   0.33333001  0.66667002  0.49983999
   0.66667002  0.33333001  0.99984002
   0.33333001  0.66667002  0.12316000
   0.66667002  0.33333001  0.62316001
 
 position of ions in cartesian coordinates  (Angst):
  -0.00002106  2.42863617  3.42035497
   2.10327115  1.21429984  6.84180508
  -0.00002106  2.42863617  0.84277152
   2.10327115  1.21429984  4.26422147
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2695
 k-point   2 :   0.1111 0.0000 0.0000  plane waves:    2667
 k-point   3 :  -0.1111 0.1111 0.0000  plane waves:    2667
 k-point   4 :   0.2222 0.0000 0.0000  plane waves:    2669
 k-point   5 :  -0.2222 0.2222 0.0000  plane waves:    2669
 k-point   6 :   0.3333-0.0000 0.0000  plane waves:    2657
 k-point   7 :  -0.3333 0.3333 0.0000  plane waves:    2657
 k-point   8 :   0.4444 0.0000 0.0000  plane waves:    2664
 k-point   9 :  -0.4444 0.4444 0.0000  plane waves:    2664
 k-point  10 :   0.1111 0.1111 0.0000  plane waves:    2667
 k-point  11 :  -0.1111 0.2222 0.0000  plane waves:    2667
 k-point  12 :   0.2222 0.1111 0.0000  plane waves:    2671
 k-point  13 :  -0.1111 0.3333 0.0000  plane waves:    2671
 k-point  14 :  -0.3333 0.2222 0.0000  plane waves:    2671
 k-point  15 :   0.3333 0.1111 0.0000  plane waves:    2659
 k-point  16 :  -0.1111 0.4444 0.0000  plane waves:    2659
 k-point  17 :  -0.4444 0.3333 0.0000  plane waves:    2659
 k-point  18 :   0.4444 0.1111 0.0000  plane waves:    2662
 k-point  19 :   0.4444 0.4444 0.0000  plane waves:    2662
 k-point  20 :   0.2222 0.2222 0.0000  plane waves:    2662
 k-point  21 :  -0.2222 0.4444 0.0000  plane waves:    2662
 k-point  22 :   0.3333 0.2222 0.0000  plane waves:    2653
 k-point  23 :  -0.2222-0.4444 0.0000  plane waves:    2653
 k-point  24 :   0.4444 0.3333 0.0000  plane waves:    2653
 k-point  25 :   0.3333 0.3333 0.0000  plane waves:    2628
 k-point  26 :   0.0000 0.0000 0.2000  plane waves:    2695
 k-point  27 :   0.1111 0.0000 0.2000  plane waves:    2673
 k-point  28 :  -0.1111 0.1111 0.2000  plane waves:    2673
 k-point  29 :   0.2222 0.0000 0.2000  plane waves:    2662
 k-point  30 :  -0.2222 0.2222 0.2000  plane waves:    2662
 k-point  31 :   0.3333-0.0000 0.2000  plane waves:    2657
 k-point  32 :  -0.3333 0.3333 0.2000  plane waves:    2657
 k-point  33 :   0.4444 0.0000 0.2000  plane waves:    2659
 k-point  34 :  -0.4444 0.4444 0.2000  plane waves:    2659
 k-point  35 :   0.1111 0.1111 0.2000  plane waves:    2678
 k-point  36 :  -0.1111 0.2222 0.2000  plane waves:    2678
 k-point  37 :   0.2222 0.1111 0.2000  plane waves:    2666
 k-point  38 :  -0.1111 0.3333 0.2000  plane waves:    2666
 k-point  39 :  -0.3333 0.2222 0.2000  plane waves:    2666
 k-point  40 :   0.3333 0.1111 0.2000  plane waves:    2659
 k-point  41 :  -0.1111 0.4444 0.2000  plane waves:    2659
 k-point  42 :  -0.4444 0.3333 0.2000  plane waves:    2659
 k-point  43 :   0.4444 0.1111 0.2000  plane waves:    2652
 k-point  44 :   0.4444 0.4444 0.2000  plane waves:    2652
 k-point  45 :   0.2222 0.2222 0.2000  plane waves:    2660
 k-point  46 :  -0.2222 0.4444 0.2000  plane waves:    2660
 k-point  47 :   0.3333 0.2222 0.2000  plane waves:    2656
 k-point  48 :  -0.2222-0.4444 0.2000  plane waves:    2656
 k-point  49 :   0.4444 0.3333 0.2000  plane waves:    2656
 k-point  50 :   0.3333 0.3333 0.2000  plane waves:    2649
 k-point  51 :   0.0000 0.0000 0.4000  plane waves:    2677
 k-point  52 :   0.1111 0.0000 0.4000  plane waves:    2662
 k-point  53 :  -0.1111 0.1111 0.4000  plane waves:    2662
 k-point  54 :   0.2222 0.0000 0.4000  plane waves:    2661
 k-point  55 :  -0.2222 0.2222 0.4000  plane waves:    2661
 k-point  56 :   0.3333-0.0000 0.4000  plane waves:    2663
 k-point  57 :  -0.3333 0.3333 0.4000  plane waves:    2663
 k-point  58 :   0.4444 0.0000 0.4000  plane waves:    2664
 k-point  59 :  -0.4444 0.4444 0.4000  plane waves:    2664
 k-point  60 :   0.1111 0.1111 0.4000  plane waves:    2656
 k-point  61 :  -0.1111 0.2222 0.4000  plane waves:    2656
 k-point  62 :   0.2222 0.1111 0.4000  plane waves:    2659
 k-point  63 :  -0.1111 0.3333 0.4000  plane waves:    2659
 k-point  64 :  -0.3333 0.2222 0.4000  plane waves:    2659
 k-point  65 :   0.3333 0.1111 0.4000  plane waves:    2659
 k-point  66 :  -0.1111 0.4444 0.4000  plane waves:    2659
 k-point  67 :  -0.4444 0.3333 0.4000  plane waves:    2659
 k-point  68 :   0.4444 0.1111 0.4000  plane waves:    2667
 k-point  69 :   0.4444 0.4444 0.4000  plane waves:    2667
 k-point  70 :   0.2222 0.2222 0.4000  plane waves:    2667
 k-point  71 :  -0.2222 0.4444 0.4000  plane waves:    2667
 k-point  72 :   0.3333 0.2222 0.4000  plane waves:    2660
 k-point  73 :  -0.2222-0.4444 0.4000  plane waves:    2660
 k-point  74 :   0.4444 0.3333 0.4000  plane waves:    2660
 k-point  75 :   0.3333 0.3333 0.4000  plane waves:    2643

 maximum and minimum number of plane-waves per node :       355      314

 maximum number of plane-waves:      2695
 maximum index in each direction: 
   IXMAX=    8   IYMAX=    8   IZMAX=   12
   IXMIN=   -8   IYMIN=   -8   IZMIN=  -12


 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)


 total amount of memory used by VASP MPI-rank0    39558. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7625. kBytes
   fftplans  :        230. kBytes
   grid      :        335. kBytes
   one-center:         15. kBytes
   wavefun   :       1353. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 25
  (NGX  = 48   NGY  = 48   NGZ  = 80)
  gives a total of   5625 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      36.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges            0 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.376
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 4

    FEWALD:  cpu time      0.0014: real time      0.0022


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


    POTLOK:  cpu time      0.0079: real time      0.1152
    SETDIJ:  cpu time      0.0087: real time      0.0129
     EDDAV:  cpu time      0.6012: real time      1.2671
       DOS:  cpu time      0.0035: real time      0.0095
    --------------------------------------------
      LOOP:  cpu time      0.6214: real time      1.4046

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.2395826E+03  (-0.1729507E+04)
 number of electron      36.0000000 magnetization 
 augmentation part       36.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -951.58350839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.89843828
  PAW double counting   =      2828.34037419    -2754.39790191
  entropy T*S    EENTRO =         0.00221074
  eigenvalues    EBANDS =        74.86587983
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       239.58262293 eV

  energy without entropy =      239.58041219  energy(sigma->0) =      239.58188602


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




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


     EDDAV:  cpu time      0.6122: real time      0.6139
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.6136: real time      0.6152

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) :-0.2403690E+03  (-0.2334066E+03)
 number of electron      36.0000000 magnetization 
 augmentation part       36.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -951.58350839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.89843828
  PAW double counting   =      2828.34037419    -2754.39790191
  entropy T*S    EENTRO =         0.00038912
  eigenvalues    EBANDS =      -165.50133983
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.78641835 eV

  energy without entropy =       -0.78680746  energy(sigma->0) =       -0.78654805


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




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


     EDDAV:  cpu time      0.6450: real time      0.6699
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      0.6466: real time      0.6715

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) :-0.1249157E+02  (-0.1244521E+02)
 number of electron      36.0000000 magnetization 
 augmentation part       36.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -951.58350839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.89843828
  PAW double counting   =      2828.34037419    -2754.39790191
  entropy T*S    EENTRO =         0.00322436
  eigenvalues    EBANDS =      -177.99574070
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.27798398 eV

  energy without entropy =      -13.28120833  energy(sigma->0) =      -13.27905876


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




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


     EDDAV:  cpu time      0.5893: real time      0.6038
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.5908: real time      0.6053

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) :-0.1235347E+00  (-0.1234839E+00)
 number of electron      36.0000000 magnetization 
 augmentation part       36.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -951.58350839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.89843828
  PAW double counting   =      2828.34037419    -2754.39790191
  entropy T*S    EENTRO =         0.00324896
  eigenvalues    EBANDS =      -178.11929998
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.40151866 eV

  energy without entropy =      -13.40476762  energy(sigma->0) =      -13.40260165


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




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


     EDDAV:  cpu time      0.6232: real time      0.6320
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0182: real time      0.0283
    MIXING:  cpu time      0.0023: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time      0.6454: real time      0.6710

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.2192925E-02  (-0.2192767E-02)
 number of electron      36.0000016 magnetization 
 augmentation part        9.7377734 magnetization 

 Broyden mixing:
  rms(total) = 0.10207E+01    rms(broyden)= 0.10207E+01
  rms(prec ) = 0.12844E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -951.58350839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.89843828
  PAW double counting   =      2828.34037419    -2754.39790191
  entropy T*S    EENTRO =         0.00324910
  eigenvalues    EBANDS =      -178.12149305
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.40371159 eV

  energy without entropy =      -13.40696069  energy(sigma->0) =      -13.40479462


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




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


    POTLOK:  cpu time      0.0055: real time      0.0131
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.6265: real time      0.6660
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0148: real time      0.0148
    MIXING:  cpu time      0.0009: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      0.6506: real time      0.7002

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.1086133E+01  (-0.2295603E+00)
 number of electron      36.0000015 magnetization 
 augmentation part        9.9152994 magnetization 

 Broyden mixing:
  rms(total) = 0.82147E+00    rms(broyden)= 0.82147E+00
  rms(prec ) = 0.85572E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1159
  2.1159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -946.60144732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.21509962
  PAW double counting   =      3060.17915962    -2984.66081735
  entropy T*S    EENTRO =         0.00279538
  eigenvalues    EBANDS =      -183.90949830
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.31757815 eV

  energy without entropy =      -12.32037353  energy(sigma->0) =      -12.31850994


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




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


    POTLOK:  cpu time      0.0048: real time      0.0149
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      0.6218: real time      0.6276
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0149: real time      0.0150
    MIXING:  cpu time      0.0006: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      0.6455: real time      0.6629

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.1648487E-01  (-0.7234576E-01)
 number of electron      36.0000015 magnetization 
 augmentation part        9.9622405 magnetization 

 Broyden mixing:
  rms(total) = 0.39737E+00    rms(broyden)= 0.39737E+00
  rms(prec ) = 0.40972E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7635
  1.2279  2.2991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -947.57772324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.47542732
  PAW double counting   =      3375.21742576    -3299.47222987
  entropy T*S    EENTRO =         0.00260388
  eigenvalues    EBANDS =      -183.40372733
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.30109328 eV

  energy without entropy =      -12.30369716  energy(sigma->0) =      -12.30196124


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




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


    POTLOK:  cpu time      0.0111: real time      0.0151
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      0.5869: real time      0.5894
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0146: real time      0.0146
    MIXING:  cpu time      0.0004: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.6158: real time      0.6229

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) : 0.1371597E-02  (-0.8743132E-02)
 number of electron      36.0000015 magnetization 
 augmentation part        9.9229509 magnetization 

 Broyden mixing:
  rms(total) = 0.46448E-01    rms(broyden)= 0.46446E-01
  rms(prec ) = 0.61105E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5811
  2.2852  1.2291  1.2291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -948.91800677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54277779
  PAW double counting   =      3633.81897389    -3558.23549398
  entropy T*S    EENTRO =         0.00266588
  eigenvalues    EBANDS =      -181.96776870
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.29972168 eV

  energy without entropy =      -12.30238756  energy(sigma->0) =      -12.30061031


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




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


    POTLOK:  cpu time      0.0052: real time      0.0155
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      0.6173: real time      0.6220
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0144: real time      0.0144
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6402: real time      0.6552

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) : 0.1891224E-02  (-0.1684464E-02)
 number of electron      36.0000015 magnetization 
 augmentation part        9.9387612 magnetization 

 Broyden mixing:
  rms(total) = 0.13202E-01    rms(broyden)= 0.13202E-01
  rms(prec ) = 0.17701E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5646
  2.3526  1.6327  1.1366  1.1366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -948.03076389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.55182773
  PAW double counting   =      3658.01590743    -3582.24536960
  entropy T*S    EENTRO =         0.00264239
  eigenvalues    EBANDS =      -183.04920471
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.29783046 eV

  energy without entropy =      -12.30047284  energy(sigma->0) =      -12.29871125


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




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


    POTLOK:  cpu time      0.0045: real time      0.0154
    SETDIJ:  cpu time      0.0012: real time      0.0012
     EDDAV:  cpu time      0.5732: real time      0.5732
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0145: real time      0.0145
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5953: real time      0.6062

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) :-0.3162814E-03  (-0.1355252E-03)
 number of electron      36.0000015 magnetization 
 augmentation part        9.9367573 magnetization 

 Broyden mixing:
  rms(total) = 0.11779E-01    rms(broyden)= 0.11779E-01
  rms(prec ) = 0.12455E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3266
  2.3228  1.7528  1.1449  1.1449  0.2677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -948.17740399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.55640961
  PAW double counting   =      3667.34881802    -3591.59509880
  entropy T*S    EENTRO =         0.00265099
  eigenvalues    EBANDS =      -182.89065278
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.29814674 eV

  energy without entropy =      -12.30079773  energy(sigma->0) =      -12.29903040


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




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


    POTLOK:  cpu time      0.0041: real time      0.0141
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      0.5988: real time      0.5988
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0144: real time      0.0144
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6203: real time      0.6304

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) :-0.1240489E-03  (-0.1954505E-04)
 number of electron      36.0000015 magnetization 
 augmentation part        9.9355391 magnetization 

 Broyden mixing:
  rms(total) = 0.96415E-02    rms(broyden)= 0.96415E-02
  rms(prec ) = 0.10442E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7310
  3.1181  2.6047  1.5612  1.0430  1.0430  1.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -948.27682287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.55934927
  PAW double counting   =      3662.99346467    -3587.24253456
  entropy T*S    EENTRO =         0.00265237
  eigenvalues    EBANDS =      -182.79150988
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.29827079 eV

  energy without entropy =      -12.30092316  energy(sigma->0) =      -12.29915491


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




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


    POTLOK:  cpu time      0.0063: real time      0.0167
    SETDIJ:  cpu time      0.0012: real time      0.0012
     EDDAV:  cpu time      0.5373: real time      0.5373
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0144: real time      0.0144
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5611: real time      0.5715

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) :-0.2849840E-04  (-0.1470944E-04)
 number of electron      36.0000015 magnetization 
 augmentation part        9.9361693 magnetization 

 Broyden mixing:
  rms(total) = 0.17467E-02    rms(broyden)= 0.17467E-02
  rms(prec ) = 0.18390E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6049
  2.8025  2.2051  1.5779  1.5779  1.0819  1.0819  0.9069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -948.38150113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56584096
  PAW double counting   =      3654.38159223    -3578.62038428
  entropy T*S    EENTRO =         0.00264810
  eigenvalues    EBANDS =      -182.70362536
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.29829929 eV

  energy without entropy =      -12.30094738  energy(sigma->0) =      -12.29918199


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




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


    POTLOK:  cpu time      0.0055: real time      0.0156
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      0.5201: real time      0.5201
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.5284: real time      0.5385

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.6359028E-06  (-0.1062423E-05)
 number of electron      36.0000015 magnetization 
 augmentation part        9.9361693 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.65387950
  Ewald energy   TEWEN  =     -2277.18926191
  -Hartree energ DENC   =      -948.34385106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56487897
  PAW double counting   =      3656.82860867    -3581.06377588
  entropy T*S    EENTRO =         0.00264854
  eigenvalues    EBANDS =      -182.74393808
  atomic energy  EATOM  =      3139.99251262
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.29829865 eV

  energy without entropy =      -12.30094719  energy(sigma->0) =      -12.29918150


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -39.6488       2 -39.6488       3 -89.5025       4 -89.5025
 
 
 
 E-fermi :   0.9057     XC(G=0):  -8.8888     alpha+bet : -6.7092

 Fermi energy:         0.9057465573

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1934      2.00000
      2     -10.8117      2.00000
      3      -6.6714      2.00000
      4      -6.6664      2.00000
      5      -6.6664      2.00000
      6      -6.5936      2.00000
      7      -6.5936      2.00000
      8      -6.3098      2.00000
      9      -6.3098      2.00000
     10      -6.2315      2.00000
     11      -6.2315      2.00000
     12      -5.9270      2.00000
     13      -3.2043      2.00000
     14       0.1711      2.00000
     15       0.1712      2.00000
     16       0.8211      1.65035
     17       0.8566      1.40217
     18       0.8566      1.40197
     19       1.9534     -0.00000
     20       3.5799     -0.00000
     21       7.3366      0.00000
     22       7.3366      0.00000
     23       7.6392      0.00000
     24       8.3856      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1543      2.00000
      2     -10.7945      2.00000
      3      -6.6599      2.00000
      4      -6.6506      2.00000
      5      -6.6340      2.00000
      6      -6.5752      2.00000
      7      -6.5717      2.00000
      8      -6.3178      2.00000
      9      -6.3098      2.00000
     10      -6.2470      2.00000
     11      -6.2282      2.00000
     12      -5.9010      2.00000
     13      -3.1266      2.00000
     14      -0.2967      2.00000
     15       0.0318      2.00000
     16       0.1728      2.00000
     17       0.7413      1.99106
     18       0.7769      1.87768
     19       2.6215     -0.00000
     20       4.0332     -0.00000
     21       6.9327      0.00000
     22       7.5142      0.00000
     23       7.7861      0.00000
     24       8.1081      0.00000

 k-point     3 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.1543      2.00000
      2     -10.7945      2.00000
      3      -6.6599      2.00000
      4      -6.6506      2.00000
      5      -6.6340      2.00000
      6      -6.5752      2.00000
      7      -6.5718      2.00000
      8      -6.3178      2.00000
      9      -6.3098      2.00000
     10      -6.2470      2.00000
     11      -6.2282      2.00000
     12      -5.9010      2.00000
     13      -3.1266      2.00000
     14      -0.2966      2.00000
     15       0.0317      2.00000
     16       0.1728      2.00000
     17       0.7413      1.99104
     18       0.7769      1.87775
     19       2.6215     -0.00000
     20       4.0332     -0.00000
     21       6.9327      0.00000
     22       7.5142      0.00000
     23       7.7861      0.00000
     24       8.1080      0.00000

 k-point     4 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0523      2.00000
      2     -10.7535      2.00000
      3      -6.6262      2.00000
      4      -6.6147      2.00000
      5      -6.5491      2.00000
      6      -6.5161      2.00000
      7      -6.5109      2.00000
      8      -6.3370      2.00000
      9      -6.3026      2.00000
     10      -6.2734      2.00000
     11      -6.2202      2.00000
     12      -5.8388      2.00000
     13      -2.9347      2.00000
     14      -1.1909      2.00000
     15      -0.7809      2.00000
     16      -0.2896      2.00000
     17       0.4978      2.01402
     18       0.5716      2.03969
     19       3.5152     -0.00000
     20       4.7040     -0.00000
     21       6.4199      0.00000
     22       7.3673      0.00000
     23       7.8373      0.00000
     24       8.1825      0.00000

 k-point     5 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -11.0523      2.00000
      2     -10.7535      2.00000
      3      -6.6262      2.00000
      4      -6.6147      2.00000
      5      -6.5491      2.00000
      6      -6.5161      2.00000
      7      -6.5109      2.00000
      8      -6.3370      2.00000
      9      -6.3026      2.00000
     10      -6.2734      2.00000
     11      -6.2202      2.00000
     12      -5.8388      2.00000
     13      -2.9347      2.00000
     14      -1.1908      2.00000
     15      -0.7809      2.00000
     16      -0.2897      2.00000
     17       0.4978      2.01403
     18       0.5716      2.03969
     19       3.5152     -0.00000
     20       4.7039     -0.00000
     21       6.4199      0.00000
     22       7.3673      0.00000
     23       7.8373      0.00000
     24       8.1825      0.00000

 k-point     6 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9277      2.00000
      2     -10.7150      2.00000
      3      -6.5966      2.00000
      4      -6.5835      2.00000
      5      -6.4710      2.00000
      6      -6.4537      2.00000
      7      -6.3871      2.00000
      8      -6.3481      2.00000
      9      -6.2789      2.00000
     10      -6.2477      2.00000
     11      -6.2098      2.00000
     12      -5.7767      2.00000
     13      -2.8333      2.00000
     14      -1.9099      2.00000
     15      -1.5147      2.00000
     16      -0.6185      2.00000
     17       0.1187      2.00000
     18       0.3402      2.00047
     19       4.1611     -0.00000
     20       4.8227     -0.00000
     21       6.2150     -0.00000
     22       7.0003      0.00000
     23       7.9372      0.00000
     24       8.5635      0.00000

 k-point     7 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.9277      2.00000
      2     -10.7150      2.00000
      3      -6.5966      2.00000
      4      -6.5835      2.00000
      5      -6.4710      2.00000
      6      -6.4537      2.00000
      7      -6.3870      2.00000
      8      -6.3481      2.00000
      9      -6.2789      2.00000
     10      -6.2477      2.00000
     11      -6.2098      2.00000
     12      -5.7767      2.00000
     13      -2.8332      2.00000
     14      -1.9099      2.00000
     15      -1.5146      2.00000
     16      -0.6186      2.00000
     17       0.1187      2.00000
     18       0.3402      2.00047
     19       4.1610     -0.00000
     20       4.8227     -0.00000
     21       6.2148     -0.00000
     22       7.0003      0.00000
     23       7.9372      0.00000
     24       8.5635      0.00000

 k-point     8 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8350      2.00000
      2     -10.7011      2.00000
      3      -6.5835      2.00000
      4      -6.5696      2.00000
      5      -6.4177      2.00000
      6      -6.4150      2.00000
      7      -6.3839      2.00000
      8      -6.3415      2.00000
      9      -6.2532      2.00000
     10      -6.2008      2.00000
     11      -6.0363      2.00000
     12      -5.7993      2.00000
     13      -2.9844      2.00000
     14      -2.3814      2.00000
     15      -1.5932      2.00000
     16      -0.8191      2.00000
     17      -0.2462      2.00000
     18       0.1919      2.00001
     19       4.4341     -0.00000
     20       4.7403     -0.00000
     21       6.0162     -0.00000
     22       7.0548      0.00000
     23       7.8951      0.00000
     24       8.8153      0.00000

 k-point     9 :      -0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1     -10.8350      2.00000
      2     -10.7011      2.00000
      3      -6.5835      2.00000
      4      -6.5696      2.00000
      5      -6.4177      2.00000
      6      -6.4150      2.00000
      7      -6.3839      2.00000
      8      -6.3415      2.00000
      9      -6.2532      2.00000
     10      -6.2008      2.00000
     11      -6.0363      2.00000
     12      -5.7993      2.00000
     13      -2.9843      2.00000
     14      -2.3813      2.00000
     15      -1.5933      2.00000
     16      -0.8191      2.00000
     17      -0.2461      2.00000
     18       0.1919      2.00001
     19       4.4340     -0.00000
     20       4.7402     -0.00000
     21       6.0161     -0.00000
     22       7.0549      0.00000
     23       7.8951      0.00000
     24       8.8153      0.00000

 k-point    10 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0838      2.00000
      2     -10.7654      2.00000
      3      -6.6339      2.00000
      4      -6.6267      2.00000
      5      -6.5744      2.00000
      6      -6.5441      2.00000
      7      -6.5242      2.00000
      8      -6.3285      2.00000
      9      -6.3097      2.00000
     10      -6.2672      2.00000
     11      -6.2226      2.00000
     12      -5.8570      2.00000
     13      -2.9900      2.00000
     14      -0.8589      2.00000
     15      -0.6346      2.00000
     16      -0.1752      2.00000
     17       0.5782      2.04265
     18       0.5849      2.04575
     19       3.3200     -0.00000
     20       4.6361     -0.00000
     21       6.5799      0.00000
     22       7.2567      0.00000
     23       7.9398      0.00000
     24       7.9739      0.00000

 k-point    11 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -11.0838      2.00000
      2     -10.7654      2.00000
      3      -6.6339      2.00000
      4      -6.6267      2.00000
      5      -6.5744      2.00000
      6      -6.5441      2.00000
      7      -6.5242      2.00000
      8      -6.3285      2.00000
      9      -6.3097      2.00000
     10      -6.2672      2.00000
     11      -6.2226      2.00000
     12      -5.8570      2.00000
     13      -2.9900      2.00000
     14      -0.8588      2.00000
     15      -0.6346      2.00000
     16      -0.1753      2.00000
     17       0.5782      2.04264
     18       0.5849      2.04576
     19       3.3200     -0.00000
     20       4.6361     -0.00000
     21       6.5798      0.00000
     22       7.2566      0.00000
     23       7.9396      0.00000
     24       7.9740      0.00000

 k-point    12 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9700      2.00000
      2     -10.7262      2.00000
      3      -6.6003      2.00000
      4      -6.5955      2.00000
      5      -6.4938      2.00000
      6      -6.4855      2.00000
      7      -6.4115      2.00000
      8      -6.3414      2.00000
      9      -6.3004      2.00000
     10      -6.2806      2.00000
     11      -6.2089      2.00000
     12      -5.7904      2.00000
     13      -2.8240      2.00000
     14      -1.5743      2.00000
     15      -1.3344      2.00000
     16      -0.6456      2.00000
     17       0.2801      2.00009
     18       0.2814      2.00009
     19       4.1027     -0.00000
     20       5.1387     -0.00000
     21       6.3359     -0.00000
     22       6.9130      0.00000
     23       7.6489      0.00000
     24       8.3990      0.00000

 k-point    13 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.9700      2.00000
      2     -10.7262      2.00000
      3      -6.6003      2.00000
      4      -6.5955      2.00000
      5      -6.4938      2.00000
      6      -6.4855      2.00000
      7      -6.4114      2.00000
      8      -6.3414      2.00000
      9      -6.3004      2.00000
     10      -6.2806      2.00000
     11      -6.2089      2.00000
     12      -5.7904      2.00000
     13      -2.8240      2.00000
     14      -1.5743      2.00000
     15      -1.3343      2.00000
     16      -0.6457      2.00000
     17       0.2801      2.00009
     18       0.2814      2.00009
     19       4.1027     -0.00000
     20       5.1387     -0.00000
     21       6.3358     -0.00000
     22       6.9130      0.00000
     23       7.6489      0.00000
     24       8.3990      0.00000

 k-point    14 :      -0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.9700      2.00000
      2     -10.7262      2.00000
      3      -6.6003      2.00000
      4      -6.5955      2.00000
      5      -6.4938      2.00000
      6      -6.4856      2.00000
      7      -6.4114      2.00000
      8      -6.3414      2.00000
      9      -6.3004      2.00000
     10      -6.2806      2.00000
     11      -6.2089      2.00000
     12      -5.7904      2.00000
     13      -2.8240      2.00000
     14      -1.5742      2.00000
     15      -1.3343      2.00000
     16      -0.6457      2.00000
     17       0.2801      2.00009
     18       0.2814      2.00009
     19       4.1027     -0.00000
     20       5.1386     -0.00000
     21       6.3357     -0.00000
     22       6.9130      0.00000
     23       7.6489      0.00000
     24       8.3990      0.00000

 k-point    15 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.8588      2.00000
      2     -10.7029      2.00000
      3      -6.5874      2.00000
      4      -6.5668      2.00000
      5      -6.4358      2.00000
      6      -6.4306      2.00000
      7      -6.3669      2.00000
      8      -6.3305      2.00000
      9      -6.2714      2.00000
     10      -6.2261      2.00000
     11      -6.1181      2.00000
     12      -5.7565      2.00000
     13      -2.8707      2.00000
     14      -2.1842      2.00000
     15      -1.5756      2.00000
     16      -0.9818      2.00000
     17      -0.1198      2.00000
     18       0.0384      2.00000
     19       4.6118     -0.00000
     20       5.1499     -0.00000
     21       6.0687     -0.00000
     22       7.0032      0.00000
     23       7.6746      0.00000
     24       8.7193      0.00000

 k-point    16 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1     -10.8588      2.00000
      2     -10.7029      2.00000
      3      -6.5874      2.00000
      4      -6.5668      2.00000
      5      -6.4358      2.00000
      6      -6.4306      2.00000
      7      -6.3669      2.00000
      8      -6.3305      2.00000
      9      -6.2714      2.00000
     10      -6.2261      2.00000
     11      -6.1181      2.00000
     12      -5.7565      2.00000
     13      -2.8707      2.00000
     14      -2.1842      2.00000
     15      -1.5756      2.00000
     16      -0.9818      2.00000
     17      -0.1198      2.00000
     18       0.0384      2.00000
     19       4.6118     -0.00000
     20       5.1499     -0.00000
     21       6.0687     -0.00000
     22       7.0032      0.00000
     23       7.6746      0.00000
     24       8.7193      0.00000

 k-point    17 :      -0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.8588      2.00000
      2     -10.7029      2.00000
      3      -6.5875      2.00000
      4      -6.5669      2.00000
      5      -6.4358      2.00000
      6      -6.4306      2.00000
      7      -6.3669      2.00000
      8      -6.3305      2.00000
      9      -6.2714      2.00000
     10      -6.2261      2.00000
     11      -6.1181      2.00000
     12      -5.7565      2.00000
     13      -2.8706      2.00000
     14      -2.1841      2.00000
     15      -1.5756      2.00000
     16      -0.9819      2.00000
     17      -0.1197      2.00000
     18       0.0384      2.00000
     19       4.6117     -0.00000
     20       5.1499     -0.00000
     21       6.0686     -0.00000
     22       7.0032      0.00000
     23       7.6746      0.00000
     24       8.7194      0.00000

 k-point    18 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.8069      2.00000
      2     -10.7019      2.00000
      3      -6.5851      2.00000
      4      -6.5573      2.00000
      5      -6.4124      2.00000
      6      -6.3979      2.00000
      7      -6.3835      2.00000
      8      -6.3332      2.00000
      9      -6.2588      2.00000
     10      -6.2112      2.00000
     11      -5.9439      2.00000
     12      -5.8142      2.00000
     13      -2.9614      2.00000
     14      -2.4543      2.00000
     15      -1.5499      2.00000
     16      -1.0323      2.00000
     17      -0.3698      2.00000
     18      -0.0531      2.00000
     19       4.7566     -0.00000
     20       5.1093     -0.00000
     21       5.9324     -0.00000
     22       7.1026      0.00000
     23       7.7398      0.00000
     24       8.7618      0.00000

 k-point    19 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1     -10.8069      2.00000
      2     -10.7019      2.00000
      3      -6.5851      2.00000
      4      -6.5574      2.00000
      5      -6.4124      2.00000
      6      -6.3979      2.00000
      7      -6.3835      2.00000
      8      -6.3332      2.00000
      9      -6.2588      2.00000
     10      -6.2112      2.00000
     11      -5.9439      2.00000
     12      -5.8142      2.00000
     13      -2.9613      2.00000
     14      -2.4542      2.00000
     15      -1.5500      2.00000
     16      -1.0323      2.00000
     17      -0.3697      2.00000
     18      -0.0531      2.00000
     19       4.7565     -0.00000
     20       5.1093     -0.00000
     21       5.9323     -0.00000
     22       7.1027      0.00000
     23       7.7397      0.00000
     24       8.7618      0.00000

 k-point    20 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.8681      2.00000
      2     -10.7042      2.00000
      3      -6.5976      2.00000
      4      -6.5489      2.00000
      5      -6.4560      2.00000
      6      -6.4380      2.00000
      7      -6.3461      2.00000
      8      -6.3102      2.00000
      9      -6.2811      2.00000
     10      -6.2736      2.00000
     11      -6.1349      2.00000
     12      -5.7390      2.00000
     13      -2.7904      2.00000
     14      -2.0446      2.00000
     15      -1.4735      2.00000
     16      -1.2273      2.00000
     17      -0.1475      2.00000
     18      -0.0534      2.00000
     19       4.8185     -0.00000
     20       5.6499     -0.00000
     21       6.1706     -0.00000
     22       6.7079      0.00000
     23       7.8715      0.00000
     24       8.2687      0.00000

 k-point    21 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1     -10.8682      2.00000
      2     -10.7042      2.00000
      3      -6.5976      2.00000
      4      -6.5490      2.00000
      5      -6.4560      2.00000
      6      -6.4380      2.00000
      7      -6.3461      2.00000
      8      -6.3102      2.00000
      9      -6.2812      2.00000
     10      -6.2736      2.00000
     11      -6.1349      2.00000
     12      -5.7390      2.00000
     13      -2.7904      2.00000
     14      -2.0445      2.00000
     15      -1.4735      2.00000
     16      -1.2273      2.00000
     17      -0.1476      2.00000
     18      -0.0534      2.00000
     19       4.8184     -0.00000
     20       5.6499     -0.00000
     21       6.1706     -0.00000
     22       6.7078      0.00000
     23       7.8716      0.00000
     24       8.2685      0.00000

 k-point    22 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.7870      2.00000
      2     -10.7050      2.00000
      3      -6.6008      2.00000
      4      -6.5141      2.00000
      5      -6.4289      2.00000
      6      -6.4098      2.00000
      7      -6.3444      2.00000
      8      -6.3168      2.00000
      9      -6.2809      2.00000
     10      -6.2376      2.00000
     11      -5.9420      2.00000
     12      -5.7530      2.00000
     13      -2.8068      2.00000
     14      -2.4258      2.00000
     15      -1.6867      2.00000
     16      -1.1831      2.00000
     17      -0.4627      2.00000
     18      -0.4049      2.00000
     19       5.2712     -0.00000
     20       5.7168     -0.00000
     21       5.8381     -0.00000
     22       7.2878      0.00000
     23       7.8106      0.00000
     24       8.5155      0.00000

 k-point    23 :      -0.2222   -0.4444    0.0000
  band No.  band energies     occupation 
      1     -10.7870      2.00000
      2     -10.7050      2.00000
      3      -6.6008      2.00000
      4      -6.5141      2.00000
      5      -6.4289      2.00000
      6      -6.4098      2.00000
      7      -6.3444      2.00000
      8      -6.3168      2.00000
      9      -6.2809      2.00000
     10      -6.2376      2.00000
     11      -5.9420      2.00000
     12      -5.7530      2.00000
     13      -2.8068      2.00000
     14      -2.4258      2.00000
     15      -1.6868      2.00000
     16      -1.1831      2.00000
     17      -0.4627      2.00000
     18      -0.4049      2.00000
     19       5.2712     -0.00000
     20       5.7167     -0.00000
     21       5.8382     -0.00000
     22       7.2877      0.00000
     23       7.8107      0.00000
     24       8.5155      0.00000

 k-point    24 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.7870      2.00000
      2     -10.7050      2.00000
      3      -6.6008      2.00000
      4      -6.5141      2.00000
      5      -6.4289      2.00000
      6      -6.4098      2.00000
      7      -6.3444      2.00000
      8      -6.3168      2.00000
      9      -6.2809      2.00000
     10      -6.2376      2.00000
     11      -5.9420      2.00000
     12      -5.7530      2.00000
     13      -2.8068      2.00000
     14      -2.4257      2.00000
     15      -1.6868      2.00000
     16      -1.1831      2.00000
     17      -0.4627      2.00000
     18      -0.4049      2.00000
     19       5.2712     -0.00000
     20       5.7168     -0.00000
     21       5.8382     -0.00000
     22       7.2877      0.00000
     23       7.8106      0.00000
     24       8.5155      0.00000

 k-point    25 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.7324      2.00000
      2     -10.7324      2.00000
      3      -6.6077      2.00000
      4      -6.4580      2.00000
      5      -6.4580      2.00000
      6      -6.4049      2.00000
      7      -6.3175      2.00000
      8      -6.3175      2.00000
      9      -6.2968      2.00000
     10      -6.2440      2.00000
     11      -5.8052      2.00000
     12      -5.8052      2.00000
     13      -2.6117      2.00000
     14      -2.6116      2.00000
     15      -1.9668      2.00000
     16      -0.8256      2.00000
     17      -0.8255      2.00000
     18      -0.6444      2.00000
     19       5.6203     -0.00000
     20       5.7652     -0.00000
     21       5.7652     -0.00000
     22       7.9423      0.00000
     23       8.2027      0.00000
     24       8.2028      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -11.1560      2.00000
      2     -10.8466      2.00000
      3      -6.6614      2.00000
      4      -6.6613      2.00000
      5      -6.6434      2.00000
      6      -6.6026      2.00000
      7      -6.6025      2.00000
      8      -6.3006      2.00000
      9      -6.3006      2.00000
     10      -6.2373      2.00000
     11      -6.2373      2.00000
     12      -6.0784      2.00000
     13      -2.8473      2.00000
     14       0.1129      2.00000
     15       0.2329      2.00002
     16       0.2330      2.00002
     17       0.7870      1.83415
     18       0.7871      1.83398
     19       2.6100     -0.00000
     20       3.6262     -0.00000
     21       7.2895      0.00000
     22       7.3796      0.00000
     23       7.3797      0.00000
     24       7.9902      0.00000

 k-point    27 :       0.1111    0.0000    0.2000
  band No.  band energies     occupation 
      1     -11.1188      2.00000
      2     -10.8270      2.00000
      3      -6.6478      2.00000
      4      -6.6447      2.00000
      5      -6.6156      2.00000
      6      -6.5832      2.00000
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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 k-point    38 :      -0.1111    0.3333    0.2000
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 k-point    39 :      -0.3333    0.2222    0.2000
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 k-point    40 :       0.3333    0.1111    0.2000
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 k-point    41 :      -0.1111    0.4444    0.2000
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 k-point    42 :      -0.4444    0.3333    0.2000
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 k-point    43 :       0.4444    0.1111    0.2000
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 k-point    44 :       0.4444    0.4444    0.2000
  band No.  band energies     occupation 
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 k-point    45 :       0.2222    0.2222    0.2000
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 k-point    46 :      -0.2222    0.4444    0.2000
  band No.  band energies     occupation 
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 k-point    47 :       0.3333    0.2222    0.2000
  band No.  band energies     occupation 
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 k-point    48 :      -0.2222   -0.4444    0.2000
  band No.  band energies     occupation 
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 k-point    49 :       0.4444    0.3333    0.2000
  band No.  band energies     occupation 
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 k-point    50 :       0.3333    0.3333    0.2000
  band No.  band energies     occupation 
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     21       5.8901     -0.00000
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     23       7.6623      0.00000
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 k-point    51 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -11.0587      2.00000
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     11      -6.2542      2.00000
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     13      -2.0008      2.00000
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     15       0.3979      2.00194
     16       0.3980      2.00195
     17       0.6094      2.05691
     18       0.6094      2.05693
     19       3.3870     -0.00000
     20       3.6726     -0.00000
     21       6.9165      0.00000
     22       7.2426      0.00000
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 k-point    52 :       0.1111    0.0000    0.4000
  band No.  band energies     occupation 
      1     -11.0264      2.00000
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     11      -6.2530      2.00000
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     13      -2.0059      2.00000
     14      -1.0772      2.00000
     15       0.0132      2.00000
     16       0.2763      2.00008
     17       0.3160      2.00025
     18       0.5058      2.01600
     19       3.7551     -0.00000
     20       4.0971     -0.00000
     21       6.6248      0.00000
     22       6.8084      0.00000
     23       7.6018      0.00000
     24       7.7542      0.00000

 k-point    53 :      -0.1111    0.1111    0.4000
  band No.  band energies     occupation 
      1     -11.0264      2.00000
      2     -10.9146      2.00000
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     11      -6.2530      2.00000
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     14      -1.0772      2.00000
     15       0.0133      2.00000
     16       0.2762      2.00008
     17       0.3161      2.00025
     18       0.5058      2.01599
     19       3.7551     -0.00000
     20       4.0971     -0.00000
     21       6.6248      0.00000
     22       6.8083      0.00000
     23       7.6017      0.00000
     24       7.7543      0.00000

 k-point    54 :       0.2222    0.0000    0.4000
  band No.  band energies     occupation 
      1     -10.9438      2.00000
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     11      -6.2486      2.00000
     12      -6.1400      2.00000
     13      -2.1454      2.00000
     14      -1.5714      2.00000
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     16      -0.0173      2.00000
     17      -0.0106      2.00000
     18       0.2541      2.00004
     19       4.2433     -0.00000
     20       4.7122     -0.00000
     21       6.2812     -0.00000
     22       6.3627     -0.00000
     23       7.7603      0.00000
     24       8.1336      0.00000

 k-point    55 :      -0.2222    0.2222    0.4000
  band No.  band energies     occupation 
      1     -10.9438      2.00000
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     11      -6.2486      2.00000
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     13      -2.1454      2.00000
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     16      -0.0173      2.00000
     17      -0.0106      2.00000
     18       0.2540      2.00004
     19       4.2433     -0.00000
     20       4.7122     -0.00000
     21       6.2811     -0.00000
     22       6.3626     -0.00000
     23       7.7602      0.00000
     24       8.1327      0.00000

 k-point    56 :       0.3333   -0.0000    0.4000
  band No.  band energies     occupation 
      1     -10.8473      2.00000
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     11      -6.1473      2.00000
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     13      -2.6034      2.00000
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     17      -0.1187      2.00000
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     19       4.2650     -0.00000
     20       4.7466     -0.00000
     21       6.1543     -0.00000
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     23       8.2068      0.00000
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 k-point    57 :      -0.3333    0.3333    0.4000
  band No.  band energies     occupation 
      1     -10.8474      2.00000
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     11      -6.1473      2.00000
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     13      -2.6033      2.00000
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     15      -0.7371      2.00000
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     17      -0.1187      2.00000
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     19       4.2650     -0.00000
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     21       6.1542     -0.00000
     22       6.3953      0.00000
     23       8.2068      0.00000
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 k-point    58 :       0.4444    0.0000    0.4000
  band No.  band energies     occupation 
      1     -10.7810      2.00000
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     11      -5.9745      2.00000
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     13      -3.0261      2.00000
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     15      -0.6509      2.00000
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     17      -0.1842      2.00000
     18      -0.1676      2.00000
     19       4.1473     -0.00000
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     21       6.1335     -0.00000
     22       6.3614     -0.00000
     23       8.4565      0.00000
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 k-point    59 :      -0.4444    0.4444    0.4000
  band No.  band energies     occupation 
      1     -10.7811      2.00000
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     11      -5.9745      2.00000
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     13      -3.0260      2.00000
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     15      -0.6509      2.00000
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     17      -0.1842      2.00000
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     19       4.1472     -0.00000
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     21       6.1335     -0.00000
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     23       8.4564      0.00000
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 k-point    60 :       0.1111    0.1111    0.4000
  band No.  band energies     occupation 
      1     -10.9690      2.00000
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     11      -6.2462      2.00000
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     14      -1.3883      2.00000
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     17       0.1088      2.00000
     18       0.2709      2.00007
     19       4.2030     -0.00000
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 k-point    61 :      -0.1111    0.2222    0.4000
  band No.  band energies     occupation 
      1     -10.9690      2.00000
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     11      -6.2462      2.00000
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     19       4.2030     -0.00000
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     21       6.3649     -0.00000
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 k-point    62 :       0.2222    0.1111    0.4000
  band No.  band energies     occupation 
      1     -10.8794      2.00000
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     11      -6.1872      2.00000
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     14      -1.9992      2.00000
     15      -0.6845      2.00000
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     19       4.5012     -0.00000
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     21       6.1957     -0.00000
     22       6.3873      0.00000
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 k-point    63 :      -0.1111    0.3333    0.4000
  band No.  band energies     occupation 
      1     -10.8794      2.00000
      2     -10.8037      2.00000
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     11      -6.1872      2.00000
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     19       4.5012     -0.00000
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     21       6.1957     -0.00000
     22       6.3873      0.00000
     23       7.6871      0.00000
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 k-point    64 :      -0.3333    0.2222    0.4000
  band No.  band energies     occupation 
      1     -10.8794      2.00000
      2     -10.8037      2.00000
      3      -6.5707      2.00000
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     10      -6.2542      2.00000
     11      -6.1872      2.00000
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     13      -2.3811      2.00000
     14      -1.9991      2.00000
     15      -0.6844      2.00000
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     17      -0.1133      2.00000
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     19       4.5012     -0.00000
     20       5.0322     -0.00000
     21       6.1957     -0.00000
     22       6.3873      0.00000
     23       7.6871      0.00000
     24       7.8957      0.00000

 k-point    65 :       0.3333    0.1111    0.4000
  band No.  band energies     occupation 
      1     -10.7974      2.00000
      2     -10.7490      2.00000
      3      -6.5584      2.00000
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      9      -6.2540      2.00000
     10      -6.2429      2.00000
     11      -6.0273      2.00000
     12      -5.9190      2.00000
     13      -2.8385      2.00000
     14      -2.6135      2.00000
     15      -0.8025      2.00000
     16      -0.5330      2.00000
     17      -0.3858      2.00000
     18      -0.0715      2.00000
     19       4.4521     -0.00000
     20       4.9209     -0.00000
     21       6.2206     -0.00000
     22       6.5066      0.00000
     23       7.8752      0.00000
     24       8.1965      0.00000

 k-point    66 :      -0.1111    0.4444    0.4000
  band No.  band energies     occupation 
      1     -10.7974      2.00000
      2     -10.7490      2.00000
      3      -6.5584      2.00000
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      5      -6.5112      2.00000
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     10      -6.2429      2.00000
     11      -6.0273      2.00000
     12      -5.9190      2.00000
     13      -2.8385      2.00000
     14      -2.6134      2.00000
     15      -0.8025      2.00000
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     17      -0.3858      2.00000
     18      -0.0715      2.00000
     19       4.4521     -0.00000
     20       4.9209     -0.00000
     21       6.2206     -0.00000
     22       6.5066      0.00000
     23       7.8752      0.00000
     24       8.1965      0.00000

 k-point    67 :      -0.4444    0.3333    0.4000
  band No.  band energies     occupation 
      1     -10.7975      2.00000
      2     -10.7490      2.00000
      3      -6.5584      2.00000
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      5      -6.5112      2.00000
      6      -6.4758      2.00000
      7      -6.3542      2.00000
      8      -6.3373      2.00000
      9      -6.2540      2.00000
     10      -6.2429      2.00000
     11      -6.0273      2.00000
     12      -5.9190      2.00000
     13      -2.8384      2.00000
     14      -2.6134      2.00000
     15      -0.8026      2.00000
     16      -0.5330      2.00000
     17      -0.3858      2.00000
     18      -0.0715      2.00000
     19       4.4521     -0.00000
     20       4.9209     -0.00000
     21       6.2206     -0.00000
     22       6.5066      0.00000
     23       7.8751      0.00000
     24       8.1964      0.00000

 k-point    68 :       0.4444    0.1111    0.4000
  band No.  band energies     occupation 
      1     -10.7627      2.00000
      2     -10.7301      2.00000
      3      -6.5565      2.00000
      4      -6.5155      2.00000
      5      -6.5147      2.00000
      6      -6.4612      2.00000
      7      -6.3435      2.00000
      8      -6.3162      2.00000
      9      -6.2494      2.00000
     10      -6.2377      2.00000
     11      -5.9065      2.00000
     12      -5.8668      2.00000
     13      -3.0491      2.00000
     14      -2.8862      2.00000
     15      -0.8953      2.00000
     16      -0.5169      2.00000
     17      -0.4509      2.00000
     18      -0.1109      2.00000
     19       4.3960     -0.00000
     20       4.8265     -0.00000
     21       6.2413     -0.00000
     22       6.4961      0.00000
     23       7.7918      0.00000
     24       8.4522      0.00000

 k-point    69 :       0.4444    0.4444    0.4000
  band No.  band energies     occupation 
      1     -10.7627      2.00000
      2     -10.7301      2.00000
      3      -6.5565      2.00000
      4      -6.5155      2.00000
      5      -6.5147      2.00000
      6      -6.4613      2.00000
      7      -6.3435      2.00000
      8      -6.3162      2.00000
      9      -6.2494      2.00000
     10      -6.2377      2.00000
     11      -5.9065      2.00000
     12      -5.8668      2.00000
     13      -3.0490      2.00000
     14      -2.8860      2.00000
     15      -0.8953      2.00000
     16      -0.5169      2.00000
     17      -0.4510      2.00000
     18      -0.1109      2.00000
     19       4.3960     -0.00000
     20       4.8265     -0.00000
     21       6.2413     -0.00000
     22       6.4960      0.00000
     23       7.7917      0.00000
     24       8.4522      0.00000

 k-point    70 :       0.2222    0.2222    0.4000
  band No.  band energies     occupation 
      1     -10.8040      2.00000
      2     -10.7531      2.00000
      3      -6.5431      2.00000
      4      -6.5415      2.00000
      5      -6.5012      2.00000
      6      -6.4823      2.00000
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      8      -6.3548      2.00000
      9      -6.2584      2.00000
     10      -6.2579      2.00000
     11      -6.0417      2.00000
     12      -5.9229      2.00000
     13      -2.7033      2.00000
     14      -2.4701      2.00000
     15      -0.9330      2.00000
     16      -0.6507      2.00000
     17      -0.4969      2.00000
     18      -0.0503      2.00000
     19       4.7926     -0.00000
     20       5.2342     -0.00000
     21       6.4566      0.00000
     22       6.5659      0.00000
     23       7.5518      0.00000
     24       7.6766      0.00000

 k-point    71 :      -0.2222    0.4444    0.4000
  band No.  band energies     occupation 
      1     -10.8041      2.00000
      2     -10.7531      2.00000
      3      -6.5431      2.00000
      4      -6.5416      2.00000
      5      -6.5012      2.00000
      6      -6.4824      2.00000
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      8      -6.3548      2.00000
      9      -6.2584      2.00000
     10      -6.2579      2.00000
     11      -6.0417      2.00000
     12      -5.9229      2.00000
     13      -2.7032      2.00000
     14      -2.4700      2.00000
     15      -0.9330      2.00000
     16      -0.6507      2.00000
     17      -0.4969      2.00000
     18      -0.0503      2.00000
     19       4.7926     -0.00000
     20       5.2342     -0.00000
     21       6.4567      0.00000
     22       6.5659      0.00000
     23       7.5517      0.00000
     24       7.6765      0.00000

 k-point    72 :       0.3333    0.2222    0.4000
  band No.  band energies     occupation 
      1     -10.7506      2.00000
      2     -10.7252      2.00000
      3      -6.5326      2.00000
      4      -6.5209      2.00000
      5      -6.4977      2.00000
      6      -6.4627      2.00000
      7      -6.3332      2.00000
      8      -6.3226      2.00000
      9      -6.2678      2.00000
     10      -6.2624      2.00000
     11      -5.8791      2.00000
     12      -5.8209      2.00000
     13      -2.9293      2.00000
     14      -2.8050      2.00000
     15      -1.2954      2.00000
     16      -0.9183      2.00000
     17      -0.3825      2.00000
     18      -0.1092      2.00000
     19       4.8914     -0.00000
     20       5.2182     -0.00000
     21       6.6107      0.00000
     22       6.7494      0.00000
     23       7.3107      0.00000
     24       7.8170      0.00000

 k-point    73 :      -0.2222   -0.4444    0.4000
  band No.  band energies     occupation 
      1     -10.7506      2.00000
      2     -10.7252      2.00000
      3      -6.5327      2.00000
      4      -6.5209      2.00000
      5      -6.4977      2.00000
      6      -6.4627      2.00000
      7      -6.3332      2.00000
      8      -6.3226      2.00000
      9      -6.2678      2.00000
     10      -6.2624      2.00000
     11      -5.8791      2.00000
     12      -5.8209      2.00000
     13      -2.9293      2.00000
     14      -2.8049      2.00000
     15      -1.2955      2.00000
     16      -0.9183      2.00000
     17      -0.3825      2.00000
     18      -0.1092      2.00000
     19       4.8914     -0.00000
     20       5.2182     -0.00000
     21       6.6108      0.00000
     22       6.7494      0.00000
     23       7.3107      0.00000
     24       7.8169      0.00000

 k-point    74 :       0.4444    0.3333    0.4000
  band No.  band energies     occupation 
      1     -10.7506      2.00000
      2     -10.7252      2.00000
      3      -6.5327      2.00000
      4      -6.5209      2.00000
      5      -6.4977      2.00000
      6      -6.4627      2.00000
      7      -6.3332      2.00000
      8      -6.3226      2.00000
      9      -6.2678      2.00000
     10      -6.2624      2.00000
     11      -5.8791      2.00000
     12      -5.8209      2.00000
     13      -2.9293      2.00000
     14      -2.8049      2.00000
     15      -1.2955      2.00000
     16      -0.9183      2.00000
     17      -0.3825      2.00000
     18      -0.1091      2.00000
     19       4.8914     -0.00000
     20       5.2182     -0.00000
     21       6.6107      0.00000
     22       6.7494      0.00000
     23       7.3106      0.00000
     24       7.8169      0.00000

 k-point    75 :       0.3333    0.3333    0.4000
  band No.  band energies     occupation 
      1     -10.7242      2.00000
      2     -10.7242      2.00000
      3      -6.5275      2.00000
      4      -6.5010      2.00000
      5      -6.5010      2.00000
      6      -6.4590      2.00000
      7      -6.3019      2.00000
      8      -6.3019      2.00000
      9      -6.2974      2.00000
     10      -6.2875      2.00000
     11      -5.7946      2.00000
     12      -5.7946      2.00000
     13      -2.8888      2.00000
     14      -2.8888      2.00000
     15      -1.5564      2.00000
     16      -1.1560      2.00000
     17      -0.2182      2.00000
     18      -0.2182      2.00000
     19       5.2144     -0.00000
     20       5.2144     -0.00000
     21       6.5713      0.00000
     22       7.2795      0.00000
     23       7.2796      0.00000
     24       7.3386      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
 
 pseudopotential strength for first ion, spin component:           1
-18.201  -0.000  -0.000  -0.002  -0.000 -18.232  -0.000  -0.000
 -0.000 -18.202   0.000   0.000  -0.002  -0.000 -18.234   0.000
 -0.000   0.000 -18.199  -0.000   0.000  -0.000   0.000 -18.231
 -0.002   0.000  -0.000 -18.202  -0.000  -0.002   0.000  -0.000
 -0.000  -0.002   0.000  -0.000 -18.201  -0.000  -0.002   0.000
-18.232  -0.000  -0.000  -0.002  -0.000 -18.245  -0.000  -0.000
 -0.000 -18.234   0.000   0.000  -0.002  -0.000 -18.246   0.000
 -0.000   0.000 -18.231  -0.000   0.000  -0.000   0.000 -18.243
 -0.002   0.000  -0.000 -18.234  -0.000  -0.002   0.000  -0.000
 -0.000  -0.002   0.000  -0.000 -18.233  -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  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000   0.004   0.000  -0.003   0.000
  0.000  -0.000   0.005   0.000  -0.000   0.000  -0.000   0.005
  0.004   0.000  -0.000  -0.003   0.000   0.004   0.000  -0.000
  0.000  -0.003   0.000   0.000   0.004   0.000  -0.003   0.000
  0.000  -0.000   0.005   0.000  -0.000   0.000  -0.000   0.005
  0.004   0.000  -0.000  -0.003   0.000   0.004   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  4.220  -0.000  -0.000  -0.934  -0.000  -2.086   0.000   0.000   0.892   0.000  -0.000   0.000   0.000  -0.000   0.496  -0.000
 -0.000   3.504  -0.000   0.000  -0.934   0.000  -1.401   0.000  -0.000   0.892  -0.000   0.000  -0.344  -0.000  -0.000   0.058
 -0.000  -0.000   4.889   0.000   0.000   0.000   0.000  -2.718  -0.000  -0.000   0.037  -0.007   0.000   0.596  -0.000  -0.000
 -0.934   0.000   0.000   3.504  -0.000   0.892  -0.000  -0.000  -1.401   0.000   0.000  -0.000  -0.000   0.000  -0.344   0.000
 -0.000  -0.934   0.000  -0.000   4.220   0.000   0.892  -0.000   0.000  -2.086   0.000  -0.000   0.496   0.000   0.000  -0.084
 -2.086   0.000   0.000   0.892   0.000   1.952  -0.000  -0.000  -0.851   0.000   0.000  -0.000  -0.000   0.000  -0.477   0.000
  0.000  -1.401   0.000  -0.000   0.892  -0.000   1.298  -0.000   0.000  -0.852   0.000  -0.000   0.330   0.000   0.000  -0.069
  0.000   0.000  -2.718  -0.000  -0.000  -0.000  -0.000   2.549   0.000   0.000  -0.036   0.009  -0.000  -0.573   0.000   0.000
  0.892  -0.000  -0.000  -1.401   0.000  -0.851   0.000   0.000   1.298  -0.000  -0.000   0.000   0.000  -0.000   0.330  -0.000
  0.000   0.892  -0.000   0.000  -2.086   0.000  -0.852   0.000  -0.000   1.952  -0.000   0.000  -0.477  -0.000  -0.000   0.100
 -0.000  -0.000   0.037   0.000   0.000   0.000   0.000  -0.036  -0.000  -0.000   3.122  -0.920   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.007  -0.000  -0.000  -0.000  -0.000   0.009   0.000   0.000  -0.920   0.305  -0.000  -0.000   0.000   0.000
  0.000  -0.344   0.000  -0.000   0.496  -0.000   0.330  -0.000   0.000  -0.477   0.000  -0.000   0.216   0.000   0.000  -0.046
 -0.000  -0.000   0.596   0.000   0.000   0.000   0.000  -0.573  -0.000  -0.000  -0.000  -0.000   0.000   0.212  -0.000  -0.000
  0.496  -0.000  -0.000  -0.344   0.000  -0.477   0.000   0.000   0.330  -0.000  -0.000   0.000   0.000  -0.000   0.216  -0.000
 -0.000   0.058  -0.000   0.000  -0.084   0.000  -0.069   0.000  -0.000   0.100  -0.000   0.000  -0.046  -0.000  -0.000   0.011
  0.000   0.000  -0.100  -0.000  -0.000  -0.000  -0.000   0.119   0.000   0.000  -0.000   0.000  -0.000  -0.045   0.000   0.000
 -0.084   0.000   0.000   0.058  -0.000   0.100  -0.000  -0.000  -0.069   0.000   0.000  -0.000  -0.000   0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0155: real time      0.0160
    FORLOC:  cpu time      0.0003: real time      0.0023
    FORNL :  cpu time      0.0231: real time      0.0274
    STRESS:  cpu time      0.1796: real time      0.1861
    FORCOR:  cpu time      0.0044: real time      0.0075
    FORHAR:  cpu time      0.0012: real time      0.0028
    MIXING:  cpu time      0.0004: real time      0.0004
    OFIELD:  cpu time      0.0002: real time      0.0006

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   144.65388   144.65388   144.65388
  Ewald    -767.56237  -767.53583  -742.09261     0.02298    -0.00000     0.00000
  Hartree   309.21702   309.23031   329.93080     0.01152     0.00000     0.00000
  E(xc)    -169.24844  -169.24838  -169.23901     0.00005     0.00000    -0.00000
  Local      16.20974    16.17060   -30.26823    -0.03391    -0.00000    -0.00000
  n-local   -26.93915   -25.76229   -26.42813    -0.33943    -0.44883     0.01795
  augment    29.83321    29.83336    29.85618     0.00014     0.00000     0.00000
  Kinetic   461.85660   464.54626   463.55955    -0.77729    -0.75099    -0.03436
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04602    -0.04559    -0.02757     0.00037     0.00000     0.00000
  in kB      -0.70312    -0.69658    -0.42128     0.00566     0.00000     0.00000
  external pressure =       -0.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      104.86
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.137251934  0.000000000
    -2.103250027  3.642935907  0.000000000     0.000000000  0.274503869  0.000000000
     0.000000000  0.000000000  6.842899799     0.000000000  0.000000000  0.146136876

  length of vectors
     4.206500053  4.206500053  6.842899799     0.274503869  0.274503869  0.146136876


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.526E-02 0.303E-02 0.207E+01   0.519E-02 -.300E-02 -.207E+01   0.259E-03 -.149E-03 -.105E-03   -.254E-04 0.146E-04 -.116E-03
   0.525E-02 -.305E-02 0.207E+01   -.519E-02 0.300E-02 -.207E+01   -.259E-03 0.149E-03 -.105E-03   0.254E-04 -.146E-04 -.113E-03
   -.457E-02 0.261E-02 -.200E+01   0.483E-02 -.279E-02 0.207E+01   -.573E-04 0.331E-04 -.768E-01   -.367E-05 0.212E-05 0.933E-04
   0.458E-02 -.266E-02 -.200E+01   -.483E-02 0.279E-02 0.207E+01   0.573E-04 -.331E-04 -.768E-01   0.367E-05 -.212E-05 0.924E-04
 -----------------------------------------------------------------------------------------------
   0.986E-05 -.670E-04 0.153E+00   -.281E-14 0.336E-14 -.888E-15   0.350E-16 -.260E-17 -.154E+00   -.880E-09 0.330E-07 -.428E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00002      2.42864      3.42035         0.000168     -0.000097     -0.001202
      2.10327      1.21430      6.84181        -0.000168      0.000097     -0.001202
     -0.00002      2.42864      0.84277         0.000194     -0.000112      0.001202
      2.10327      1.21430      4.26422        -0.000194      0.000112      0.001202
 -----------------------------------------------------------------------------------
    total drift:                                0.000010     -0.000067     -0.000777


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -12.29829865 eV

  energy  without entropy=      -12.30094719  energy(sigma->0) =      -12.29918150
 


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


    POTLOK:  cpu time      0.0047: real time      0.0062


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


 stress matrix after NEB project (eV)
     -0.04602      0.00037      0.00000
      0.00037     -0.04559      0.00000
      0.00000      0.00000     -0.02757
  FORCES: max atom, RMS     0.001222    0.001220
  FORCE total and by dimension    0.002440    0.001202
  Stress total and by dimension    0.070403    0.046018


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time      8.2173: real time      9.2468
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    39558. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7625. kBytes
   fftplans  :        230. kBytes
   grid      :        335. kBytes
   one-center:         15. kBytes
   wavefun   :       1353. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.281
                            User time (sec):        8.824
                          System time (sec):        1.456
                         Elapsed time (sec):       17.363
  
                   Maximum memory used (kb):      193528.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        31314
                          Major page faults:           20
                 Voluntary context switches:         7541
