 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.25  11:22:11
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   SYSTEM = Si finite-field Raman reference
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   NELM = 200
   ALGO = Normal
   ISMEAR = 0
   SIGMA = 0.05
   ISYM = 0
   NSW = 0
   IBRION = -1
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LEPSILON = .TRUE.
   NBANDS = 16

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.996  0.004  0.004-   2 2.35   2 2.35   2 2.39   2 2.39
   2  0.254  0.246  0.246-   1 2.35   1 2.35   1 2.39   1 2.39
 

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


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

                                     Primitive cell                                     

  volume of cell :      40.8927

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674

  position of ions in fractional coordinates (direct lattice)
     0.996342975  0.003657025  0.003657025
     0.253657025  0.246342975  0.246342975

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

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

 
 
 KPOINTS: Gamma                                   

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    6    6    6

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.030475210  0.030475210  0.030475210     0.166666667  0.000000000  0.000000000
     0.030475210 -0.030475210  0.030475210     0.000000000  0.166666667 -0.000000000
     0.030475210  0.030475210 -0.030475210    -0.000000000 -0.000000000  0.166666667

  Length of vectors
     0.052784612  0.052784612  0.052784612

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    112 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667  0.000000  0.000000      2.000000
  0.000000  0.166667  0.000000      2.000000
  0.000000  0.000000  0.166667      2.000000
  0.166667  0.166667  0.166667      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.333333  0.333333  0.333333      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
  0.166667  0.166667  0.000000      2.000000
  0.000000  0.166667  0.166667      2.000000
  0.166667  0.000000  0.166667      2.000000
  0.333333  0.166667  0.000000      2.000000
  0.000000  0.333333  0.166667      2.000000
  0.166667  0.000000  0.333333      2.000000
  0.166667  0.166667 -0.166667      2.000000
  0.333333  0.166667  0.333333      2.000000
  0.166667  0.333333  0.000000      2.000000
  0.166667 -0.166667 -0.166667      2.000000
  0.333333  0.333333  0.166667      2.000000
  0.000000  0.166667  0.333333      2.000000
 -0.166667  0.166667 -0.166667      2.000000
  0.166667  0.333333  0.333333      2.000000
  0.333333  0.000000  0.166667      2.000000
  0.500000  0.166667  0.000000      2.000000
  0.000000  0.500000  0.166667      2.000000
  0.166667  0.000000  0.500000      2.000000
  0.166667  0.166667 -0.333333      2.000000
  0.500000  0.333333  0.500000      2.000000
  0.166667  0.500000  0.000000      2.000000
  0.333333 -0.166667 -0.166667      2.000000
  0.500000  0.500000  0.333333      2.000000
  0.000000  0.166667  0.500000      2.000000
 -0.166667  0.333333 -0.166667      2.000000
  0.333333  0.500000  0.500000      2.000000
  0.500000  0.000000  0.166667      2.000000
 -0.333333  0.166667  0.000000      2.000000
  0.000000 -0.333333  0.166667      2.000000
  0.166667  0.000000 -0.333333      2.000000
  0.166667  0.166667  0.500000      2.000000
 -0.333333  0.500000 -0.333333      2.000000
  0.166667 -0.333333  0.000000      2.000000
  0.500000 -0.166667 -0.166667      2.000000
 -0.333333 -0.333333  0.500000      2.000000
  0.000000  0.166667 -0.333333      2.000000
 -0.166667  0.500000 -0.166667      2.000000
  0.500000 -0.333333 -0.333333      2.000000
 -0.333333  0.000000  0.166667      2.000000
 -0.166667  0.166667  0.000000      2.000000
  0.000000 -0.166667  0.166667      2.000000
  0.166667  0.000000 -0.166667      2.000000
  0.166667  0.166667  0.333333      2.000000
 -0.166667 -0.333333 -0.166667      2.000000
 -0.333333 -0.166667 -0.166667      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.333333      2.000000
  0.333333  0.000000  0.333333      2.000000
  0.500000  0.333333  0.000000      2.000000
  0.000000  0.500000  0.333333      2.000000
  0.333333  0.000000  0.500000      2.000000
  0.333333  0.333333 -0.166667      2.000000
  0.500000  0.166667  0.500000      2.000000
  0.333333  0.500000  0.000000      2.000000
  0.166667 -0.333333 -0.333333      2.000000
  0.500000  0.500000  0.166667      2.000000
  0.000000  0.333333  0.500000      2.000000
 -0.333333  0.166667 -0.333333      2.000000
  0.166667  0.500000  0.500000      2.000000
  0.500000  0.000000  0.333333      2.000000
 -0.333333  0.333333  0.000000      2.000000
  0.000000 -0.333333  0.333333      2.000000
  0.333333  0.000000 -0.333333      2.000000
  0.333333  0.333333 -0.333333      2.000000
 -0.333333  0.333333 -0.333333      2.000000
  0.333333 -0.333333 -0.333333      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
  0.500000  0.333333  0.166667      2.000000
  0.166667  0.500000  0.333333      2.000000
  0.333333  0.166667  0.500000      2.000000
  0.333333  0.166667 -0.166667      2.000000
  0.500000  0.166667  0.333333      2.000000
  0.166667 -0.333333 -0.166667      2.000000
  0.166667  0.333333 -0.166667      2.000000
  0.166667 -0.166667 -0.333333      2.000000
  0.333333  0.500000  0.166667      2.000000
 -0.166667  0.166667 -0.333333      2.000000
 -0.333333  0.166667 -0.166667      2.000000
  0.166667  0.333333  0.500000      2.000000
 -0.333333  0.333333  0.166667      2.000000
  0.166667 -0.333333  0.333333      2.000000
  0.333333  0.166667 -0.333333      2.000000
 -0.333333  0.333333  0.500000      2.000000
  0.166667  0.500000 -0.166667      2.000000
  0.333333 -0.166667 -0.333333      2.000000
  0.500000 -0.333333  0.333333      2.000000
 -0.166667  0.166667  0.500000      2.000000
 -0.333333  0.333333 -0.166667      2.000000
  0.333333  0.500000 -0.333333      2.000000
  0.500000 -0.166667  0.166667      2.000000
 -0.166667 -0.333333  0.333333      2.000000
 -0.333333  0.500000  0.166667      2.000000
  0.166667 -0.333333  0.500000      2.000000
  0.500000  0.166667 -0.333333      2.000000
  0.500000  0.333333 -0.166667      2.000000
 -0.333333  0.166667  0.500000      2.000000
  0.166667  0.500000 -0.333333      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.030475  0.030475  0.030475      2.000000
  0.030475 -0.030475  0.030475      2.000000
  0.030475  0.030475 -0.030475      2.000000
  0.030475  0.030475  0.030475      2.000000
 -0.060950  0.060950  0.060950      2.000000
  0.060950 -0.060950  0.060950      2.000000
  0.060950  0.060950 -0.060950      2.000000
  0.060950  0.060950  0.060950      2.000000
 -0.091426  0.091426  0.091426      1.000000
  0.091426 -0.091426  0.091426      1.000000
  0.091426  0.091426 -0.091426      1.000000
  0.091426  0.091426  0.091426      1.000000
  0.000000  0.000000  0.060950      2.000000
  0.060950  0.000000  0.000000      2.000000
  0.000000  0.060950  0.000000      2.000000
 -0.030475  0.030475  0.091426      2.000000
  0.091426 -0.030475  0.030475      2.000000
  0.030475  0.091426 -0.030475      2.000000
 -0.030475 -0.030475  0.091426      2.000000
  0.030475  0.091426  0.030475      2.000000
  0.030475 -0.030475  0.091426      2.000000
 -0.091426  0.030475  0.030475      2.000000
  0.030475  0.030475  0.091426      2.000000
  0.091426  0.030475 -0.030475      2.000000
  0.030475 -0.091426  0.030475      2.000000
  0.091426  0.030475  0.030475      2.000000
 -0.030475  0.091426  0.030475      2.000000
 -0.060950  0.060950  0.121901      2.000000
  0.121901 -0.060950  0.060950      2.000000
  0.060950  0.121901 -0.060950      2.000000
 -0.060950 -0.060950  0.121901      2.000000
  0.060950  0.121901  0.060950      2.000000
  0.060950 -0.060950  0.121901      2.000000
 -0.121901  0.060950  0.060950      2.000000
  0.060950  0.060950  0.121901      2.000000
  0.121901  0.060950 -0.060950      2.000000
  0.060950 -0.121901  0.060950      2.000000
  0.121901  0.060950  0.060950      2.000000
 -0.060950  0.121901  0.060950      2.000000
  0.091426 -0.091426 -0.030475      2.000000
 -0.030475  0.091426 -0.091426      2.000000
 -0.091426 -0.030475  0.091426      2.000000
  0.091426  0.091426 -0.030475      2.000000
  0.091426 -0.213326  0.091426      2.000000
 -0.091426  0.091426 -0.030475      2.000000
 -0.152376  0.091426  0.091426      2.000000
  0.091426  0.091426 -0.213326      2.000000
 -0.030475 -0.091426  0.091426      2.000000
  0.091426 -0.152376  0.091426      2.000000
 -0.213326  0.091426  0.091426      2.000000
  0.091426 -0.030475 -0.091426      2.000000
  0.060950 -0.060950  0.000000      2.000000
  0.000000  0.060950 -0.060950      2.000000
 -0.060950  0.000000  0.060950      2.000000
  0.060950  0.060950  0.000000      2.000000
 -0.060950  0.000000 -0.060950      2.000000
  0.000000 -0.060950 -0.060950      2.000000
  0.000000  0.000000  0.121901      2.000000
  0.121901  0.000000  0.000000      2.000000
  0.000000  0.121901  0.000000      2.000000
 -0.030475  0.030475  0.152376      2.000000
  0.152376 -0.030475  0.030475      2.000000
  0.030475  0.152376 -0.030475      2.000000
 -0.030475 -0.030475  0.152376      2.000000
  0.030475  0.152376  0.030475      2.000000
  0.030475 -0.030475  0.152376      2.000000
 -0.152376  0.030475  0.030475      2.000000
  0.030475  0.030475  0.152376      2.000000
  0.152376  0.030475 -0.030475      2.000000
  0.030475 -0.152376  0.030475      2.000000
  0.152376  0.030475  0.030475      2.000000
 -0.030475  0.152376  0.030475      2.000000
  0.121901 -0.121901  0.000000      2.000000
  0.000000  0.121901 -0.121901      2.000000
 -0.121901  0.000000  0.121901      2.000000
 -0.060950 -0.060950  0.182851      2.000000
  0.060950 -0.182851  0.060950      2.000000
 -0.182851  0.060950  0.060950      2.000000
  0.000000  0.000000  0.182851      1.000000
  0.182851  0.000000  0.000000      1.000000
  0.000000  0.182851  0.000000      1.000000
  0.000000  0.060950  0.121901      2.000000
  0.121901  0.000000  0.060950      2.000000
  0.060950  0.121901  0.000000      2.000000
 -0.060950  0.000000  0.121901      2.000000
  0.000000  0.121901  0.060950      2.000000
 -0.121901  0.060950  0.000000      2.000000
  0.000000 -0.060950  0.121901      2.000000
 -0.121901  0.000000  0.060950      2.000000
  0.060950  0.000000  0.121901      2.000000
  0.000000 -0.121901  0.060950      2.000000
  0.060950 -0.121901  0.000000      2.000000
  0.121901  0.060950  0.000000      2.000000
  0.152376 -0.091426 -0.030475      2.000000
 -0.030475  0.152376 -0.091426      2.000000
 -0.091426 -0.030475  0.152376      2.000000
  0.213326 -0.030475 -0.091426      2.000000
  0.030475 -0.091426  0.152376      2.000000
 -0.152376  0.030475  0.091426      2.000000
 -0.091426  0.213326 -0.030475      2.000000
  0.152376  0.030475 -0.091426      2.000000
  0.091426 -0.152376  0.030475      2.000000
 -0.030475 -0.091426  0.213326      2.000000
 -0.091426  0.152376  0.030475      2.000000
  0.030475  0.091426 -0.152376      2.000000
  0.182851 -0.121901  0.000000      2.000000
  0.000000  0.182851 -0.121901      2.000000
 -0.121901  0.000000  0.182851      2.000000
 -0.060950  0.000000  0.182851      2.000000
  0.182851  0.000000 -0.121901      2.000000
  0.000000 -0.121901  0.182851      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    216 k-points in 1st BZ
 the following    216 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00462963   1 t-inv F
  0.166667  0.000000  0.000000    0.00462963   2 t-inv F
  0.000000  0.166667  0.000000    0.00462963   3 t-inv F
  0.000000  0.000000  0.166667    0.00462963   4 t-inv F
  0.166667  0.166667  0.166667    0.00462963   5 t-inv F
  0.333333  0.000000  0.000000    0.00462963   6 t-inv F
  0.000000  0.333333  0.000000    0.00462963   7 t-inv F
  0.000000  0.000000  0.333333    0.00462963   8 t-inv F
  0.333333  0.333333  0.333333    0.00462963   9 t-inv F
  0.500000  0.000000  0.000000    0.00462963  10 t-inv F
  0.000000  0.500000  0.000000    0.00462963  11 t-inv F
  0.000000  0.000000  0.500000    0.00462963  12 t-inv F
  0.500000  0.500000  0.500000    0.00462963  13 t-inv F
  0.166667  0.166667  0.000000    0.00462963  14 t-inv F
  0.000000  0.166667  0.166667    0.00462963  15 t-inv F
  0.166667  0.000000  0.166667    0.00462963  16 t-inv F
  0.333333  0.166667  0.000000    0.00462963  17 t-inv F
  0.000000  0.333333  0.166667    0.00462963  18 t-inv F
  0.166667  0.000000  0.333333    0.00462963  19 t-inv F
  0.166667  0.166667 -0.166667    0.00462963  20 t-inv F
  0.333333  0.166667  0.333333    0.00462963  21 t-inv F
  0.166667  0.333333  0.000000    0.00462963  22 t-inv F
  0.166667 -0.166667 -0.166667    0.00462963  23 t-inv F
  0.333333  0.333333  0.166667    0.00462963  24 t-inv F
  0.000000  0.166667  0.333333    0.00462963  25 t-inv F
 -0.166667  0.166667 -0.166667    0.00462963  26 t-inv F
  0.166667  0.333333  0.333333    0.00462963  27 t-inv F
  0.333333  0.000000  0.166667    0.00462963  28 t-inv F
  0.500000  0.166667  0.000000    0.00462963  29 t-inv F
  0.000000  0.500000  0.166667    0.00462963  30 t-inv F
  0.166667  0.000000  0.500000    0.00462963  31 t-inv F
  0.166667  0.166667 -0.333333    0.00462963  32 t-inv F
  0.500000  0.333333  0.500000    0.00462963  33 t-inv F
  0.166667  0.500000  0.000000    0.00462963  34 t-inv F
  0.333333 -0.166667 -0.166667    0.00462963  35 t-inv F
  0.500000  0.500000  0.333333    0.00462963  36 t-inv F
  0.000000  0.166667  0.500000    0.00462963  37 t-inv F
 -0.166667  0.333333 -0.166667    0.00462963  38 t-inv F
  0.333333  0.500000  0.500000    0.00462963  39 t-inv F
  0.500000  0.000000  0.166667    0.00462963  40 t-inv F
 -0.333333  0.166667  0.000000    0.00462963  41 t-inv F
  0.000000 -0.333333  0.166667    0.00462963  42 t-inv F
  0.166667  0.000000 -0.333333    0.00462963  43 t-inv F
  0.166667  0.166667  0.500000    0.00462963  44 t-inv F
 -0.333333  0.500000 -0.333333    0.00462963  45 t-inv F
  0.166667 -0.333333  0.000000    0.00462963  46 t-inv F
  0.500000 -0.166667 -0.166667    0.00462963  47 t-inv F
 -0.333333 -0.333333  0.500000    0.00462963  48 t-inv F
  0.000000  0.166667 -0.333333    0.00462963  49 t-inv F
 -0.166667  0.500000 -0.166667    0.00462963  50 t-inv F
  0.500000 -0.333333 -0.333333    0.00462963  51 t-inv F
 -0.333333  0.000000  0.166667    0.00462963  52 t-inv F
 -0.166667  0.166667  0.000000    0.00462963  53 t-inv F
  0.000000 -0.166667  0.166667    0.00462963  54 t-inv F
  0.166667  0.000000 -0.166667    0.00462963  55 t-inv F
  0.166667  0.166667  0.333333    0.00462963  56 t-inv F
 -0.166667 -0.333333 -0.166667    0.00462963  57 t-inv F
 -0.333333 -0.166667 -0.166667    0.00462963  58 t-inv F
  0.333333  0.333333  0.000000    0.00462963  59 t-inv F
  0.000000  0.333333  0.333333    0.00462963  60 t-inv F
  0.333333  0.000000  0.333333    0.00462963  61 t-inv F
  0.500000  0.333333  0.000000    0.00462963  62 t-inv F
  0.000000  0.500000  0.333333    0.00462963  63 t-inv F
  0.333333  0.000000  0.500000    0.00462963  64 t-inv F
  0.333333  0.333333 -0.166667    0.00462963  65 t-inv F
  0.500000  0.166667  0.500000    0.00462963  66 t-inv F
  0.333333  0.500000  0.000000    0.00462963  67 t-inv F
  0.166667 -0.333333 -0.333333    0.00462963  68 t-inv F
  0.500000  0.500000  0.166667    0.00462963  69 t-inv F
  0.000000  0.333333  0.500000    0.00462963  70 t-inv F
 -0.333333  0.166667 -0.333333    0.00462963  71 t-inv F
  0.166667  0.500000  0.500000    0.00462963  72 t-inv F
  0.500000  0.000000  0.333333    0.00462963  73 t-inv F
 -0.333333  0.333333  0.000000    0.00462963  74 t-inv F
  0.000000 -0.333333  0.333333    0.00462963  75 t-inv F
  0.333333  0.000000 -0.333333    0.00462963  76 t-inv F
  0.333333  0.333333 -0.333333    0.00462963  77 t-inv F
 -0.333333  0.333333 -0.333333    0.00462963  78 t-inv F
  0.333333 -0.333333 -0.333333    0.00462963  79 t-inv F
  0.500000  0.500000  0.000000    0.00462963  80 t-inv F
  0.000000  0.500000  0.500000    0.00462963  81 t-inv F
  0.500000  0.000000  0.500000    0.00462963  82 t-inv F
  0.500000  0.333333  0.166667    0.00462963  83 t-inv F
  0.166667  0.500000  0.333333    0.00462963  84 t-inv F
  0.333333  0.166667  0.500000    0.00462963  85 t-inv F
  0.333333  0.166667 -0.166667    0.00462963  86 t-inv F
  0.500000  0.166667  0.333333    0.00462963  87 t-inv F
  0.166667 -0.333333 -0.166667    0.00462963  88 t-inv F
  0.166667  0.333333 -0.166667    0.00462963  89 t-inv F
  0.166667 -0.166667 -0.333333    0.00462963  90 t-inv F
  0.333333  0.500000  0.166667    0.00462963  91 t-inv F
 -0.166667  0.166667 -0.333333    0.00462963  92 t-inv F
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  0.333333  0.166667 -0.333333    0.00462963  97 t-inv F
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  0.166667  0.500000 -0.166667    0.00462963  99 t-inv F
  0.333333 -0.166667 -0.333333    0.00462963 100 t-inv F
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  0.500000 -0.166667  0.166667    0.00462963 105 t-inv F
 -0.166667 -0.333333  0.333333    0.00462963 106 t-inv F
 -0.333333  0.500000  0.166667    0.00462963 107 t-inv F
  0.166667 -0.333333  0.500000    0.00462963 108 t-inv F
  0.500000  0.166667 -0.333333    0.00462963 109 t-inv F
  0.500000  0.333333 -0.166667    0.00462963 110 t-inv F
 -0.333333  0.166667  0.500000    0.00462963 111 t-inv F
  0.166667  0.500000 -0.333333    0.00462963 112 t-inv F
 -0.166667 -0.000000 -0.000000    0.00462963   2 t-inv T
 -0.000000 -0.166667 -0.000000    0.00462963   3 t-inv T
 -0.000000 -0.000000 -0.166667    0.00462963   4 t-inv T
 -0.166667 -0.166667 -0.166667    0.00462963   5 t-inv T
 -0.333333 -0.000000 -0.000000    0.00462963   6 t-inv T
 -0.000000 -0.333333 -0.000000    0.00462963   7 t-inv T
 -0.000000 -0.000000 -0.333333    0.00462963   8 t-inv T
 -0.333333 -0.333333 -0.333333    0.00462963   9 t-inv T
 -0.166667 -0.166667 -0.000000    0.00462963  14 t-inv T
 -0.000000 -0.166667 -0.166667    0.00462963  15 t-inv T
 -0.166667 -0.000000 -0.166667    0.00462963  16 t-inv T
 -0.333333 -0.166667 -0.000000    0.00462963  17 t-inv T
 -0.000000 -0.333333 -0.166667    0.00462963  18 t-inv T
 -0.166667 -0.000000 -0.333333    0.00462963  19 t-inv T
 -0.166667 -0.166667  0.166667    0.00462963  20 t-inv T
 -0.333333 -0.166667 -0.333333    0.00462963  21 t-inv T
 -0.166667 -0.333333 -0.000000    0.00462963  22 t-inv T
 -0.166667  0.166667  0.166667    0.00462963  23 t-inv T
 -0.333333 -0.333333 -0.166667    0.00462963  24 t-inv T
 -0.000000 -0.166667 -0.333333    0.00462963  25 t-inv T
  0.166667 -0.166667  0.166667    0.00462963  26 t-inv T
 -0.166667 -0.333333 -0.333333    0.00462963  27 t-inv T
 -0.333333 -0.000000 -0.166667    0.00462963  28 t-inv T
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 -0.500000 -0.333333 -0.500000    0.00462963  33 t-inv T
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 -0.333333  0.166667  0.166667    0.00462963  35 t-inv T
 -0.500000 -0.500000 -0.333333    0.00462963  36 t-inv T
 -0.000000 -0.166667 -0.500000    0.00462963  37 t-inv T
  0.166667 -0.333333  0.166667    0.00462963  38 t-inv T
 -0.333333 -0.500000 -0.500000    0.00462963  39 t-inv T
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  0.166667 -0.500000  0.166667    0.00462963  50 t-inv T
 -0.500000  0.333333  0.333333    0.00462963  51 t-inv T
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  0.166667  0.333333  0.166667    0.00462963  57 t-inv T
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 -0.333333 -0.500000 -0.166667    0.00462963  91 t-inv T
  0.166667 -0.166667  0.333333    0.00462963  92 t-inv T
  0.333333 -0.166667  0.166667    0.00462963  93 t-inv T
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 -0.500000  0.333333 -0.333333    0.00462963 101 t-inv T
  0.166667 -0.166667 -0.500000    0.00462963 102 t-inv T
  0.333333 -0.333333  0.166667    0.00462963 103 t-inv T
 -0.333333 -0.500000  0.333333    0.00462963 104 t-inv T
 -0.500000  0.166667 -0.166667    0.00462963 105 t-inv T
  0.166667  0.333333 -0.333333    0.00462963 106 t-inv T
  0.333333 -0.500000 -0.166667    0.00462963 107 t-inv T
 -0.166667  0.333333 -0.500000    0.00462963 108 t-inv T
 -0.500000 -0.166667  0.333333    0.00462963 109 t-inv T
 -0.500000 -0.333333  0.166667    0.00462963 110 t-inv T
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 -0.166667 -0.500000  0.333333    0.00462963 112 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =    112   k-points in BZ     NKDIM =    112   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22273
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.90, 12.90, 12.90 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.79, 25.79, 25.79 a.u.

 SYSTEM =  Si finite-field Raman reference         
 POSCAR =  Si                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    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  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   7.39  7.39  7.39*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.342E-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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.45       137.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950363  1.795925 12.288640  0.903190
  Thomas-Fermi vector in A             =   2.078733
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   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
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     T    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
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 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           12
 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)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 
 k-points in units of 2pi/SCALE and weight: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.005
  -0.03047521  0.03047521  0.03047521       0.009
   0.03047521 -0.03047521  0.03047521       0.009
   0.03047521  0.03047521 -0.03047521       0.009
   0.03047521  0.03047521  0.03047521       0.009
  -0.06095042  0.06095042  0.06095042       0.009
   0.06095042 -0.06095042  0.06095042       0.009
   0.06095042  0.06095042 -0.06095042       0.009
   0.06095042  0.06095042  0.06095042       0.009
  -0.09142563  0.09142563  0.09142563       0.005
   0.09142563 -0.09142563  0.09142563       0.005
   0.09142563  0.09142563 -0.09142563       0.005
   0.09142563  0.09142563  0.09142563       0.005
   0.00000000  0.00000000  0.06095042       0.009
   0.06095042  0.00000000  0.00000000       0.009
   0.00000000  0.06095042  0.00000000       0.009
  -0.03047521  0.03047521  0.09142563       0.009
   0.09142563 -0.03047521  0.03047521       0.009
   0.03047521  0.09142563 -0.03047521       0.009
  -0.03047521 -0.03047521  0.09142563       0.009
   0.03047521  0.09142563  0.03047521       0.009
   0.03047521 -0.03047521  0.09142563       0.009
  -0.09142563  0.03047521  0.03047521       0.009
   0.03047521  0.03047521  0.09142563       0.009
   0.09142563  0.03047521 -0.03047521       0.009
   0.03047521 -0.09142563  0.03047521       0.009
   0.09142563  0.03047521  0.03047521       0.009
  -0.03047521  0.09142563  0.03047521       0.009
  -0.06095042  0.06095042  0.12190084       0.009
   0.12190084 -0.06095042  0.06095042       0.009
   0.06095042  0.12190084 -0.06095042       0.009
  -0.06095042 -0.06095042  0.12190084       0.009
   0.06095042  0.12190084  0.06095042       0.009
   0.06095042 -0.06095042  0.12190084       0.009
  -0.12190084  0.06095042  0.06095042       0.009
   0.06095042  0.06095042  0.12190084       0.009
   0.12190084  0.06095042 -0.06095042       0.009
   0.06095042 -0.12190084  0.06095042       0.009
   0.12190084  0.06095042  0.06095042       0.009
  -0.06095042  0.12190084  0.06095042       0.009
   0.09142563 -0.09142563 -0.03047521       0.009
  -0.03047521  0.09142563 -0.09142563       0.009
  -0.09142563 -0.03047521  0.09142563       0.009
   0.09142563  0.09142563 -0.03047521       0.009
   0.09142563 -0.21332647  0.09142563       0.009
  -0.09142563  0.09142563 -0.03047521       0.009
  -0.15237605  0.09142563  0.09142563       0.009
   0.09142563  0.09142563 -0.21332647       0.009
  -0.03047521 -0.09142563  0.09142563       0.009
   0.09142563 -0.15237605  0.09142563       0.009
  -0.21332647  0.09142563  0.09142563       0.009
   0.09142563 -0.03047521 -0.09142563       0.009
   0.06095042 -0.06095042  0.00000000       0.009
   0.00000000  0.06095042 -0.06095042       0.009
  -0.06095042  0.00000000  0.06095042       0.009
   0.06095042  0.06095042  0.00000000       0.009
  -0.06095042  0.00000000 -0.06095042       0.009
   0.00000000 -0.06095042 -0.06095042       0.009
   0.00000000  0.00000000  0.12190084       0.009
   0.12190084  0.00000000  0.00000000       0.009
   0.00000000  0.12190084  0.00000000       0.009
  -0.03047521  0.03047521  0.15237605       0.009
   0.15237605 -0.03047521  0.03047521       0.009
   0.03047521  0.15237605 -0.03047521       0.009
  -0.03047521 -0.03047521  0.15237605       0.009
   0.03047521  0.15237605  0.03047521       0.009
   0.03047521 -0.03047521  0.15237605       0.009
  -0.15237605  0.03047521  0.03047521       0.009
   0.03047521  0.03047521  0.15237605       0.009
   0.15237605  0.03047521 -0.03047521       0.009
   0.03047521 -0.15237605  0.03047521       0.009
   0.15237605  0.03047521  0.03047521       0.009
  -0.03047521  0.15237605  0.03047521       0.009
   0.12190084 -0.12190084  0.00000000       0.009
   0.00000000  0.12190084 -0.12190084       0.009
  -0.12190084  0.00000000  0.12190084       0.009
  -0.06095042 -0.06095042  0.18285126       0.009
   0.06095042 -0.18285126  0.06095042       0.009
  -0.18285126  0.06095042  0.06095042       0.009
   0.00000000  0.00000000  0.18285126       0.005
   0.18285126  0.00000000  0.00000000       0.005
   0.00000000  0.18285126  0.00000000       0.005
   0.00000000  0.06095042  0.12190084       0.009
   0.12190084  0.00000000  0.06095042       0.009
   0.06095042  0.12190084  0.00000000       0.009
  -0.06095042  0.00000000  0.12190084       0.009
   0.00000000  0.12190084  0.06095042       0.009
  -0.12190084  0.06095042  0.00000000       0.009
   0.00000000 -0.06095042  0.12190084       0.009
  -0.12190084  0.00000000  0.06095042       0.009
   0.06095042  0.00000000  0.12190084       0.009
   0.00000000 -0.12190084  0.06095042       0.009
   0.06095042 -0.12190084  0.00000000       0.009
   0.12190084  0.06095042  0.00000000       0.009
   0.15237605 -0.09142563 -0.03047521       0.009
  -0.03047521  0.15237605 -0.09142563       0.009
  -0.09142563 -0.03047521  0.15237605       0.009
   0.21332647 -0.03047521 -0.09142563       0.009
   0.03047521 -0.09142563  0.15237605       0.009
  -0.15237605  0.03047521  0.09142563       0.009
  -0.09142563  0.21332647 -0.03047521       0.009
   0.15237605  0.03047521 -0.09142563       0.009
   0.09142563 -0.15237605  0.03047521       0.009
  -0.03047521 -0.09142563  0.21332647       0.009
  -0.09142563  0.15237605  0.03047521       0.009
   0.03047521  0.09142563 -0.15237605       0.009
   0.18285126 -0.12190084  0.00000000       0.009
   0.00000000  0.18285126 -0.12190084       0.009
  -0.12190084  0.00000000  0.18285126       0.009
  -0.06095042  0.00000000  0.18285126       0.009
   0.18285126  0.00000000 -0.12190084       0.009
   0.00000000 -0.12190084  0.18285126       0.009
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.005
   0.16666667  0.00000000  0.00000000       0.009
   0.00000000  0.16666667  0.00000000       0.009
   0.00000000  0.00000000  0.16666667       0.009
   0.16666667  0.16666667  0.16666667       0.009
   0.33333333  0.00000000  0.00000000       0.009
   0.00000000  0.33333333  0.00000000       0.009
   0.00000000  0.00000000  0.33333333       0.009
   0.33333333  0.33333333  0.33333333       0.009
   0.50000000  0.00000000  0.00000000       0.005
   0.00000000  0.50000000  0.00000000       0.005
   0.00000000  0.00000000  0.50000000       0.005
   0.50000000  0.50000000  0.50000000       0.005
   0.16666667  0.16666667  0.00000000       0.009
   0.00000000  0.16666667  0.16666667       0.009
   0.16666667  0.00000000  0.16666667       0.009
   0.33333333  0.16666667  0.00000000       0.009
   0.00000000  0.33333333  0.16666667       0.009
   0.16666667  0.00000000  0.33333333       0.009
   0.16666667  0.16666667 -0.16666667       0.009
   0.33333333  0.16666667  0.33333333       0.009
   0.16666667  0.33333333  0.00000000       0.009
   0.16666667 -0.16666667 -0.16666667       0.009
   0.33333333  0.33333333  0.16666667       0.009
   0.00000000  0.16666667  0.33333333       0.009
  -0.16666667  0.16666667 -0.16666667       0.009
   0.16666667  0.33333333  0.33333333       0.009
   0.33333333  0.00000000  0.16666667       0.009
   0.50000000  0.16666667  0.00000000       0.009
   0.00000000  0.50000000  0.16666667       0.009
   0.16666667  0.00000000  0.50000000       0.009
   0.16666667  0.16666667 -0.33333333       0.009
   0.50000000  0.33333333  0.50000000       0.009
   0.16666667  0.50000000  0.00000000       0.009
   0.33333333 -0.16666667 -0.16666667       0.009
   0.50000000  0.50000000  0.33333333       0.009
   0.00000000  0.16666667  0.50000000       0.009
  -0.16666667  0.33333333 -0.16666667       0.009
   0.33333333  0.50000000  0.50000000       0.009
   0.50000000  0.00000000  0.16666667       0.009
  -0.33333333  0.16666667  0.00000000       0.009
   0.00000000 -0.33333333  0.16666667       0.009
   0.16666667  0.00000000 -0.33333333       0.009
   0.16666667  0.16666667  0.50000000       0.009
  -0.33333333  0.50000000 -0.33333333       0.009
   0.16666667 -0.33333333  0.00000000       0.009
   0.50000000 -0.16666667 -0.16666667       0.009
  -0.33333333 -0.33333333  0.50000000       0.009
   0.00000000  0.16666667 -0.33333333       0.009
  -0.16666667  0.50000000 -0.16666667       0.009
   0.50000000 -0.33333333 -0.33333333       0.009
  -0.33333333  0.00000000  0.16666667       0.009
  -0.16666667  0.16666667  0.00000000       0.009
   0.00000000 -0.16666667  0.16666667       0.009
   0.16666667  0.00000000 -0.16666667       0.009
   0.16666667  0.16666667  0.33333333       0.009
  -0.16666667 -0.33333333 -0.16666667       0.009
  -0.33333333 -0.16666667 -0.16666667       0.009
   0.33333333  0.33333333  0.00000000       0.009
   0.00000000  0.33333333  0.33333333       0.009
   0.33333333  0.00000000  0.33333333       0.009
   0.50000000  0.33333333  0.00000000       0.009
   0.00000000  0.50000000  0.33333333       0.009
   0.33333333  0.00000000  0.50000000       0.009
   0.33333333  0.33333333 -0.16666667       0.009
   0.50000000  0.16666667  0.50000000       0.009
   0.33333333  0.50000000  0.00000000       0.009
   0.16666667 -0.33333333 -0.33333333       0.009
   0.50000000  0.50000000  0.16666667       0.009
   0.00000000  0.33333333  0.50000000       0.009
  -0.33333333  0.16666667 -0.33333333       0.009
   0.16666667  0.50000000  0.50000000       0.009
   0.50000000  0.00000000  0.33333333       0.009
  -0.33333333  0.33333333  0.00000000       0.009
   0.00000000 -0.33333333  0.33333333       0.009
   0.33333333  0.00000000 -0.33333333       0.009
   0.33333333  0.33333333 -0.33333333       0.009
  -0.33333333  0.33333333 -0.33333333       0.009
   0.33333333 -0.33333333 -0.33333333       0.009
   0.50000000  0.50000000  0.00000000       0.005
   0.00000000  0.50000000  0.50000000       0.005
   0.50000000  0.00000000  0.50000000       0.005
   0.50000000  0.33333333  0.16666667       0.009
   0.16666667  0.50000000  0.33333333       0.009
   0.33333333  0.16666667  0.50000000       0.009
   0.33333333  0.16666667 -0.16666667       0.009
   0.50000000  0.16666667  0.33333333       0.009
   0.16666667 -0.33333333 -0.16666667       0.009
   0.16666667  0.33333333 -0.16666667       0.009
   0.16666667 -0.16666667 -0.33333333       0.009
   0.33333333  0.50000000  0.16666667       0.009
  -0.16666667  0.16666667 -0.33333333       0.009
  -0.33333333  0.16666667 -0.16666667       0.009
   0.16666667  0.33333333  0.50000000       0.009
  -0.33333333  0.33333333  0.16666667       0.009
   0.16666667 -0.33333333  0.33333333       0.009
   0.33333333  0.16666667 -0.33333333       0.009
  -0.33333333  0.33333333  0.50000000       0.009
   0.16666667  0.50000000 -0.16666667       0.009
   0.33333333 -0.16666667 -0.33333333       0.009
   0.50000000 -0.33333333  0.33333333       0.009
  -0.16666667  0.16666667  0.50000000       0.009
  -0.33333333  0.33333333 -0.16666667       0.009
   0.33333333  0.50000000 -0.33333333       0.009
   0.50000000 -0.16666667  0.16666667       0.009
  -0.16666667 -0.33333333  0.33333333       0.009
  -0.33333333  0.50000000  0.16666667       0.009
   0.16666667 -0.33333333  0.50000000       0.009
   0.50000000  0.16666667 -0.33333333       0.009
   0.50000000  0.33333333 -0.16666667       0.009
  -0.33333333  0.16666667  0.50000000       0.009
   0.16666667  0.50000000 -0.33333333       0.009
 
 position of ions in fractional coordinates (direct lattice) 
   0.99634297  0.00365703  0.00365703
   0.25365703  0.24634297  0.24634297
 
 position of ions in cartesian coordinates  (Angst):
   0.02000000  2.73446296  2.73446296
   1.34723148  1.36723148  1.36723148
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1243
 k-point     2 :   0.1667 0.0000 0.0000  plane waves:    1203
 k-point     3 :   0.0000 0.1667 0.0000  plane waves:    1203
 k-point     4 :   0.0000 0.0000 0.1667  plane waves:    1203
 k-point     5 :   0.1667 0.1667 0.1667  plane waves:    1203
 k-point     6 :   0.3333 0.0000 0.0000  plane waves:    1194
 k-point     7 :   0.0000 0.3333 0.0000  plane waves:    1194
 k-point     8 :   0.0000 0.0000 0.3333  plane waves:    1194
 k-point     9 :   0.3333 0.3333 0.3333  plane waves:    1194
 k-point    10 :   0.5000 0.0000 0.0000  plane waves:    1194
 k-point    11 :   0.0000 0.5000 0.0000  plane waves:    1194
 k-point    12 :   0.0000 0.0000 0.5000  plane waves:    1194
 k-point    13 :   0.5000 0.5000 0.5000  plane waves:    1194
 k-point    14 :   0.1667 0.1667 0.0000  plane waves:    1199
 k-point    15 :   0.0000 0.1667 0.1667  plane waves:    1199
 k-point    16 :   0.1667 0.0000 0.1667  plane waves:    1199
 k-point    17 :   0.3333 0.1667 0.0000  plane waves:    1207
 k-point    18 :   0.0000 0.3333 0.1667  plane waves:    1207
 k-point    19 :   0.1667 0.0000 0.3333  plane waves:    1207
 k-point    20 :   0.1667 0.1667-0.1667  plane waves:    1207
 k-point    21 :   0.3333 0.1667 0.3333  plane waves:    1207
 k-point    22 :   0.1667 0.3333 0.0000  plane waves:    1207
 k-point    23 :   0.1667-0.1667-0.1667  plane waves:    1207
 k-point    24 :   0.3333 0.3333 0.1667  plane waves:    1207
 k-point    25 :   0.0000 0.1667 0.3333  plane waves:    1207
 k-point    26 :  -0.1667 0.1667-0.1667  plane waves:    1207
 k-point    27 :   0.1667 0.3333 0.3333  plane waves:    1207
 k-point    28 :   0.3333 0.0000 0.1667  plane waves:    1207
 k-point    29 :   0.5000 0.1667 0.0000  plane waves:    1201
 k-point    30 :   0.0000 0.5000 0.1667  plane waves:    1201
 k-point    31 :   0.1667 0.0000 0.5000  plane waves:    1201
 k-point    32 :   0.1667 0.1667-0.3333  plane waves:    1201
 k-point    33 :   0.5000 0.3333 0.5000  plane waves:    1201
 k-point    34 :   0.1667 0.5000 0.0000  plane waves:    1201
 k-point    35 :   0.3333-0.1667-0.1667  plane waves:    1201
 k-point    36 :   0.5000 0.5000 0.3333  plane waves:    1201
 k-point    37 :   0.0000 0.1667 0.5000  plane waves:    1201
 k-point    38 :  -0.1667 0.3333-0.1667  plane waves:    1201
 k-point    39 :   0.3333 0.5000 0.5000  plane waves:    1201
 k-point    40 :   0.5000 0.0000 0.1667  plane waves:    1201
 k-point    41 :  -0.3333 0.1667 0.0000  plane waves:    1192
 k-point    42 :   0.0000-0.3333 0.1667  plane waves:    1192
 k-point    43 :   0.1667 0.0000-0.3333  plane waves:    1192
 k-point    44 :   0.1667 0.1667 0.5000  plane waves:    1192
 k-point    45 :  -0.3333 0.5000-0.3333  plane waves:    1192
 k-point    46 :   0.1667-0.3333 0.0000  plane waves:    1192
 k-point    47 :   0.5000-0.1667-0.1667  plane waves:    1192
 k-point    48 :  -0.3333-0.3333 0.5000  plane waves:    1192
 k-point    49 :   0.0000 0.1667-0.3333  plane waves:    1192
 k-point    50 :  -0.1667 0.5000-0.1667  plane waves:    1192
 k-point    51 :   0.5000-0.3333-0.3333  plane waves:    1192
 k-point    52 :  -0.3333 0.0000 0.1667  plane waves:    1192
 k-point    53 :  -0.1667 0.1667 0.0000  plane waves:    1193
 k-point    54 :   0.0000-0.1667 0.1667  plane waves:    1193
 k-point    55 :   0.1667 0.0000-0.1667  plane waves:    1193
 k-point    56 :   0.1667 0.1667 0.3333  plane waves:    1193
 k-point    57 :  -0.1667-0.3333-0.1667  plane waves:    1193
 k-point    58 :  -0.3333-0.1667-0.1667  plane waves:    1193
 k-point    59 :   0.3333 0.3333 0.0000  plane waves:    1218
 k-point    60 :   0.0000 0.3333 0.3333  plane waves:    1218
 k-point    61 :   0.3333 0.0000 0.3333  plane waves:    1218
 k-point    62 :   0.5000 0.3333 0.0000  plane waves:    1195
 k-point    63 :   0.0000 0.5000 0.3333  plane waves:    1195
 k-point    64 :   0.3333 0.0000 0.5000  plane waves:    1195
 k-point    65 :   0.3333 0.3333-0.1667  plane waves:    1195
 k-point    66 :   0.5000 0.1667 0.5000  plane waves:    1195
 k-point    67 :   0.3333 0.5000 0.0000  plane waves:    1195
 k-point    68 :   0.1667-0.3333-0.3333  plane waves:    1195
 k-point    69 :   0.5000 0.5000 0.1667  plane waves:    1195
 k-point    70 :   0.0000 0.3333 0.5000  plane waves:    1195
 k-point    71 :  -0.3333 0.1667-0.3333  plane waves:    1195
 k-point    72 :   0.1667 0.5000 0.5000  plane waves:    1195
 k-point    73 :   0.5000 0.0000 0.3333  plane waves:    1195
 k-point    74 :  -0.3333 0.3333 0.0000  plane waves:    1196
 k-point    75 :   0.0000-0.3333 0.3333  plane waves:    1196
 k-point    76 :   0.3333 0.0000-0.3333  plane waves:    1196
 k-point    77 :   0.3333 0.3333-0.3333  plane waves:    1196
 k-point    78 :  -0.3333 0.3333-0.3333  plane waves:    1196
 k-point    79 :   0.3333-0.3333-0.3333  plane waves:    1196
 k-point    80 :   0.5000 0.5000 0.0000  plane waves:    1186
 k-point    81 :   0.0000 0.5000 0.5000  plane waves:    1186
 k-point    82 :   0.5000 0.0000 0.5000  plane waves:    1186
 k-point    83 :   0.5000 0.3333 0.1667  plane waves:    1192
 k-point    84 :   0.1667 0.5000 0.3333  plane waves:    1192
 k-point    85 :   0.3333 0.1667 0.5000  plane waves:    1192
 k-point    86 :   0.3333 0.1667-0.1667  plane waves:    1192
 k-point    87 :   0.5000 0.1667 0.3333  plane waves:    1192
 k-point    88 :   0.1667-0.3333-0.1667  plane waves:    1192
 k-point    89 :   0.1667 0.3333-0.1667  plane waves:    1192
 k-point    90 :   0.1667-0.1667-0.3333  plane waves:    1192
 k-point    91 :   0.3333 0.5000 0.1667  plane waves:    1192
 k-point    92 :  -0.1667 0.1667-0.3333  plane waves:    1192
 k-point    93 :  -0.3333 0.1667-0.1667  plane waves:    1192
 k-point    94 :   0.1667 0.3333 0.5000  plane waves:    1192
 k-point    95 :  -0.3333 0.3333 0.1667  plane waves:    1192
 k-point    96 :   0.1667-0.3333 0.3333  plane waves:    1192
 k-point    97 :   0.3333 0.1667-0.3333  plane waves:    1192
 k-point    98 :  -0.3333 0.3333 0.5000  plane waves:    1192
 k-point    99 :   0.1667 0.5000-0.1667  plane waves:    1192
 k-point   100 :   0.3333-0.1667-0.3333  plane waves:    1192
 k-point   101 :   0.5000-0.3333 0.3333  plane waves:    1192
 k-point   102 :  -0.1667 0.1667 0.5000  plane waves:    1192
 k-point   103 :  -0.3333 0.3333-0.1667  plane waves:    1192
 k-point   104 :   0.3333 0.5000-0.3333  plane waves:    1192
 k-point   105 :   0.5000-0.1667 0.1667  plane waves:    1192
 k-point   106 :  -0.1667-0.3333 0.3333  plane waves:    1192
 k-point   107 :  -0.3333 0.5000 0.1667  plane waves:    1186
 k-point   108 :   0.1667-0.3333 0.5000  plane waves:    1186
 k-point   109 :   0.5000 0.1667-0.3333  plane waves:    1186
 k-point   110 :   0.5000 0.3333-0.1667  plane waves:    1186
 k-point   111 :  -0.3333 0.1667 0.5000  plane waves:    1186
 k-point   112 :   0.1667 0.5000-0.3333  plane waves:    1186

 maximum and minimum number of plane-waves per node :      1243     1186

 maximum number of plane-waves:      1243
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


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


 total amount of memory used by VASP MPI-rank0    53722. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8956. kBytes
   fftplans                                :       1985. kBytes
   grid                                    :       3744. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       9031. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         5371 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.514
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0006: real time      0.0006


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0253: real time      0.0259
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      0.8934: real time      0.8948
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.9442: real time      0.9462

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.6421446E+01  (-0.3091940E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -11.32884297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68539134
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00138834
  eigenvalues    EBANDS =        18.74256508
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.42144628 eV

  energy without entropy =        6.42283463  energy(sigma->0) =        6.42214045


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




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


     EDDAV:  cpu time      1.1236: real time      1.1355
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1239: real time      1.1358

 eigenvalue-minimisations  :  4904
 total energy-change (2. order) :-0.1690955E+02  (-0.1610191E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -11.32884297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68539134
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.83162867
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.48810179 eV

  energy without entropy =      -10.48810179  energy(sigma->0) =      -10.48810179


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




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


     EDDAV:  cpu time      1.0602: real time      1.0604
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0606: real time      1.0607

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.4970538E+00  (-0.4963531E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -11.32884297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68539134
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33457491
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98515554 eV

  energy without entropy =      -10.98515554  energy(sigma->0) =      -10.98515554


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




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


     EDDAV:  cpu time      1.0649: real time      1.0658
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0652: real time      1.0662

 eigenvalue-minimisations  :  4552
 total energy-change (2. order) :-0.2907856E-02  (-0.2907728E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -11.32884297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68539134
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33166705
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98806340 eV

  energy without entropy =      -10.98806340  energy(sigma->0) =      -10.98806340


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




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


     EDDAV:  cpu time      1.0857: real time      1.0859
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0278: real time      0.0278
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1152: real time      1.1154

 eigenvalue-minimisations  :  4648
 total energy-change (2. order) :-0.2560960E-04  (-0.2560948E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4688479 magnetization 

 Broyden mixing:
  rms(total) = 0.47681E+00    rms(broyden)= 0.47681E+00
  rms(prec ) = 0.93818E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -11.32884297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68539134
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33164144
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98808901 eV

  energy without entropy =      -10.98808901  energy(sigma->0) =      -10.98808901


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




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


    POTLOK:  cpu time      0.0246: real time      0.0247
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      1.1014: real time      1.1014
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0268: real time      0.0268
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1790: real time      1.1791

 eigenvalue-minimisations  :  4744
 total energy-change (2. order) : 0.1187902E+00  (-0.5358766E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4634214 magnetization 

 Broyden mixing:
  rms(total) = 0.28958E+00    rms(broyden)= 0.28958E+00
  rms(prec ) = 0.55787E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5389
  2.5389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -12.81007769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45339458
  PAW double counting   =       371.45524725     -336.37200349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.80298950
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86929881 eV

  energy without entropy =      -10.86929881  energy(sigma->0) =      -10.86929881


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




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


    POTLOK:  cpu time      0.0242: real time      0.0243
    SETDIJ:  cpu time      0.0248: real time      0.0248
     EDDAV:  cpu time      1.1245: real time      1.1255
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0268: real time      0.0268
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2020: real time      1.2031

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.5506504E-01  (-0.1097268E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4564978 magnetization 

 Broyden mixing:
  rms(total) = 0.16517E-01    rms(broyden)= 0.16517E-01
  rms(prec ) = 0.39851E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0435
  1.6909  2.3961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -15.24349338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06434352
  PAW double counting   =       829.07726815     -794.12823581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.03663060
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81423377 eV

  energy without entropy =      -10.81423377  energy(sigma->0) =      -10.81423377


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




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


    POTLOK:  cpu time      0.0236: real time      0.0237
    SETDIJ:  cpu time      0.0247: real time      0.0247
     EDDAV:  cpu time      0.9858: real time      0.9858
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0263: real time      0.0263
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0619: real time      1.0620

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.1403092E-02  (-0.5472408E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4571535 magnetization 

 Broyden mixing:
  rms(total) = 0.88064E-02    rms(broyden)= 0.88064E-02
  rms(prec ) = 0.15017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2121
  2.9675  1.8344  1.8344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -15.17394986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06446168
  PAW double counting   =       832.52792104     -797.55164531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.93855875
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81563686 eV

  energy without entropy =      -10.81563686  energy(sigma->0) =      -10.81563686


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




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


    POTLOK:  cpu time      0.0242: real time      0.0243
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0832: real time      1.0833
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0264: real time      0.0264
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1598: real time      1.1600

 eigenvalue-minimisations  :  4808
 total energy-change (2. order) :-0.2211530E-03  (-0.1738379E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4572806 magnetization 

 Broyden mixing:
  rms(total) = 0.61306E-02    rms(broyden)= 0.61306E-02
  rms(prec ) = 0.72292E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0726
  2.7911  2.3309  2.3309  0.8374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -15.22782949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05384203
  PAW double counting   =       841.73097063     -806.75180248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.97870517
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81585801 eV

  energy without entropy =      -10.81585801  energy(sigma->0) =      -10.81585801


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




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


    POTLOK:  cpu time      0.0241: real time      0.0242
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      0.9934: real time      0.9935
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0270: real time      0.0271
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0709: real time      1.0710

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) :-0.2127146E-04  (-0.1211736E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4572438 magnetization 

 Broyden mixing:
  rms(total) = 0.80448E-03    rms(broyden)= 0.80448E-03
  rms(prec ) = 0.15546E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9352
  2.9816  2.5205  2.1027  0.9994  1.0716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -15.23447035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05390099
  PAW double counting   =       834.13682920     -799.15829933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98602198
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81587928 eV

  energy without entropy =      -10.81587928  energy(sigma->0) =      -10.81587928


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




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


    POTLOK:  cpu time      0.0241: real time      0.0242
    SETDIJ:  cpu time      0.0243: real time      0.0246
     EDDAV:  cpu time      1.0392: real time      1.0396
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1166: real time      1.1174

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) :-0.2878639E-05  (-0.4513326E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4572698 magnetization 

 Broyden mixing:
  rms(total) = 0.52598E-03    rms(broyden)= 0.52598E-03
  rms(prec ) = 0.64178E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0451
  2.6317  2.6317  2.7872  2.2921  1.0337  0.8942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -15.23377995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05387457
  PAW double counting   =       833.01319365     -798.03368860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98432711
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81588216 eV

  energy without entropy =      -10.81588216  energy(sigma->0) =      -10.81588216


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




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


    POTLOK:  cpu time      0.0241: real time      0.0243
    SETDIJ:  cpu time      0.0247: real time      0.0247
     EDDAV:  cpu time      0.9911: real time      0.9911
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0402: real time      1.0404

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.1515364E-06  (-0.3980183E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4572698 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -15.23477898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05402437
  PAW double counting   =       832.46753057     -797.48807784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98552810
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81588231 eV

  energy without entropy =      -10.81588231  energy(sigma->0) =      -10.81588231


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4740       2 -83.4740
 
 
 
 E-fermi :   6.0235     XC(G=0):  -9.3223     alpha+bet :-11.7304

 val. band max:        5.8143701679   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2732177271   @ k =   0.0000   0.5000   0.5000
 fundamental gap:      0.4588475592
 Fermi energy:         6.0235076417

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1944      2.00000
      2       5.4318      2.00000
      3       5.6268      2.00000
      4       5.8144      2.00000
      5       8.0621      0.00000
      6       8.1701      0.00000
      7       8.2897      0.00000
      8       8.7542      0.00000
      9      13.3253      0.00000
     10      13.3354      0.00000
     11      13.4946      0.00000
     12      16.6681      0.00000
     13      16.7991      0.00000
     14      16.9292      0.00000
     15      20.8930      0.00000
     16      28.3621      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8373      2.00000
      2       3.1813      2.00000
      3       5.1198      2.00000
      4       5.3303      2.00000
      5       7.9454      0.00000
      6       8.7310      0.00000
      7       8.8941      0.00000
      8      10.8716      0.00000
      9      12.6616      0.00000
     10      12.6829      0.00000
     11      14.6095      0.00000
     12      16.2826      0.00000
     13      18.5470      0.00000
     14      18.7007      0.00000
     15      22.8457      0.00000
     16      25.2348      0.00000

 k-point     3 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.8423      2.00000
      2       3.3299      2.00000
      3       5.0282      2.00000
      4       5.2541      2.00000
      5       7.8615      0.00000
      6       8.7248      0.00000
      7       8.8964      0.00000
      8      10.9273      0.00000
      9      12.7197      0.00000
     10      12.7535      0.00000
     11      14.6313      0.00000
     12      16.1149      0.00000
     13      18.5959      0.00000
     14      18.7459      0.00000
     15      22.7866      0.00000
     16      25.3446      0.00000

 k-point     4 :       0.0000    0.0000    0.1667
  band No.  band energies     occupation 
      1      -5.8423      2.00000
      2       3.3299      2.00000
      3       5.0282      2.00000
      4       5.2541      2.00000
      5       7.8615      0.00000
      6       8.7248      0.00000
      7       8.8964      0.00000
      8      10.9273      0.00000
      9      12.7197      0.00000
     10      12.7535      0.00000
     11      14.6313      0.00000
     12      16.1149      0.00000
     13      18.5959      0.00000
     14      18.7459      0.00000
     15      22.7866      0.00000
     16      25.3445      0.00000

 k-point     5 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.8373      2.00000
      2       3.1813      2.00000
      3       5.1198      2.00000
      4       5.3303      2.00000
      5       7.9454      0.00000
      6       8.7310      0.00000
      7       8.8941      0.00000
      8      10.8716      0.00000
      9      12.6616      0.00000
     10      12.6829      0.00000
     11      14.6095      0.00000
     12      16.2826      0.00000
     13      18.5470      0.00000
     14      18.7007      0.00000
     15      22.8457      0.00000
     16      25.2356      0.00000

 k-point     6 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8300      2.00000
      2       0.2811      2.00000
      3       4.5684      2.00000
      4       4.7658      2.00000
      5       7.3434      0.00000
      6       9.0406      0.00000
      7       9.2755      0.00000
      8      13.3857      0.00000
      9      13.4984      0.00000
     10      13.5604      0.00000
     11      14.5637      0.00000
     12      19.0913      0.00000
     13      20.0487      0.00000
     14      20.1017      0.00000
     15      22.2236      0.00000
     16      23.0258      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8593      2.00000
      2       0.4216      2.00000
      3       4.5093      2.00000
      4       4.7181      2.00000
      5       7.2801      0.00000
      6       8.9703      0.00000
      7       9.2039      0.00000
      8      13.3800      0.00000
      9      13.5859      0.00000
     10      13.6856      0.00000
     11      14.6348      0.00000
     12      19.0067      0.00000
     13      20.0716      0.00000
     14      20.1176      0.00000
     15      22.1942      0.00000
     16      23.1704      0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.8593      2.00000
      2       0.4216      2.00000
      3       4.5093      2.00000
      4       4.7181      2.00000
      5       7.2801      0.00000
      6       8.9703      0.00000
      7       9.2039      0.00000
      8      13.3800      0.00000
      9      13.5859      0.00000
     10      13.6856      0.00000
     11      14.6348      0.00000
     12      19.0067      0.00000
     13      20.0716      0.00000
     14      20.1176      0.00000
     15      22.1942      0.00000
     16      23.1707      0.00000

 k-point     9 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.8300      2.00000
      2       0.2811      2.00000
      3       4.5684      2.00000
      4       4.7658      2.00000
      5       7.3434      0.00000
      6       9.0406      0.00000
      7       9.2755      0.00000
      8      13.3857      0.00000
      9      13.4984      0.00000
     10      13.5604      0.00000
     11      14.5637      0.00000
     12      19.0913      0.00000
     13      20.0487      0.00000
     14      20.1017      0.00000
     15      22.2236      0.00000
     16      23.0369      0.00000

 k-point    10 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8699      2.00000
      2      -1.3457      2.00000
      3       4.3686      2.00000
      4       4.5658      2.00000
      5       7.1149      0.00000
      6       8.8829      0.00000
      7       9.1253      0.00000
      8      13.3536      0.00000
      9      16.0236      0.00000
     10      16.0269      0.00000
     11      16.6542      0.00000
     12      16.7395      0.00000
     13      16.9410      0.00000
     14      18.4833      0.00000
     15      24.7451      0.00000
     16      25.4231      0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9612      2.00000
      2      -1.1503      2.00000
      3       4.3180      2.00000
      4       4.5257      2.00000
      5       7.0572      0.00000
      6       8.8116      0.00000
      7       9.0514      0.00000
      8      13.2845      0.00000
      9      16.1964      0.00000
     10      16.2099      0.00000
     11      16.7356      0.00000
     12      16.9424      0.00000
     13      16.9548      0.00000
     14      18.2426      0.00000
     15      24.7733      0.00000
     16      25.3054      0.00000

 k-point    12 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.9612      2.00000
      2      -1.1503      2.00000
      3       4.3180      2.00000
      4       4.5257      2.00000
      5       7.0572      0.00000
      6       8.8116      0.00000
      7       9.0514      0.00000
      8      13.2845      0.00000
      9      16.1964      0.00000
     10      16.2099      0.00000
     11      16.7356      0.00000
     12      16.9424      0.00000
     13      16.9548      0.00000
     14      18.2426      0.00000
     15      24.7733      0.00000
     16      25.3054      0.00000

 k-point    13 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.8699      2.00000
      2      -1.3457      2.00000
      3       4.3686      2.00000
      4       4.5658      2.00000
      5       7.1149      0.00000
      6       8.8829      0.00000
      7       9.1253      0.00000
      8      13.3536      0.00000
      9      16.0236      0.00000
     10      16.0269      0.00000
     11      16.6542      0.00000
     12      16.7395      0.00000
     13      16.9410      0.00000
     14      18.4833      0.00000
     15      24.7451      0.00000
     16      25.4231      0.00000

 k-point    14 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.7190      2.00000
      2       3.5439      2.00000
      3       4.4590      2.00000
      4       4.4803      2.00000
      5       7.3301      0.00000
      6       9.8202      0.00000
      7       9.9223      0.00000
      8       9.9269      0.00000
      9      12.1337      0.00000
     10      13.8626      0.00000
     11      15.2682      0.00000
     12      17.6064      0.00000
     13      17.6208      0.00000
     14      18.2081      0.00000
     15      23.8508      0.00000
     16      24.8764      0.00000

 k-point    15 :       0.0000    0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.7191      2.00000
      2       3.5713      2.00000
      3       4.3473      2.00000
      4       4.5599      2.00000
      5       7.3282      0.00000
      6       9.8366      0.00000
      7       9.8963      0.00000
      8       9.9542      0.00000
      9      12.1262      0.00000
     10      13.8549      0.00000
     11      15.2733      0.00000
     12      17.4846      0.00000
     13      17.7558      0.00000
     14      18.1943      0.00000
     15      23.8504      0.00000
     16      24.8428      0.00000

 k-point    16 :       0.1667    0.0000    0.1667
  band No.  band energies     occupation 
      1      -5.7190      2.00000
      2       3.5439      2.00000
      3       4.4590      2.00000
      4       4.4803      2.00000
      5       7.3301      0.00000
      6       9.8202      0.00000
      7       9.9223      0.00000
      8       9.9269      0.00000
      9      12.1337      0.00000
     10      13.8626      0.00000
     11      15.2682      0.00000
     12      17.6064      0.00000
     13      17.6208      0.00000
     14      18.2081      0.00000
     15      23.8508      0.00000
     16      24.8690      0.00000

 k-point    17 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9102      2.00000
      2       1.1340      2.00000
      3       3.7385      2.00000
      4       3.9255      2.00000
      5       7.5857      0.00000
      6       9.5631      0.00000
      7      10.1827      0.00000
      8      10.7366      0.00000
      9      14.4858      0.00000
     10      14.5946      0.00000
     11      15.9457      0.00000
     12      18.4370      0.00000
     13      19.2585      0.00000
     14      20.7736      0.00000
     15      21.4253      0.00000
     16      22.3876      0.00000

 k-point    18 :       0.0000    0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.9241      2.00000
      2       1.2517      2.00000
      3       3.7310      2.00000
      4       3.8183      2.00000
      5       7.5153      0.00000
      6       9.6437      0.00000
      7      10.1504      0.00000
      8      10.6853      0.00000
      9      14.5822      0.00000
     10      14.6523      0.00000
     11      15.9176      0.00000
     12      18.3586      0.00000
     13      19.2906      0.00000
     14      20.7147      0.00000
     15      21.5557      0.00000
     16      22.4708      0.00000

 k-point    19 :       0.1667    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.9283      2.00000
      2       1.2998      2.00000
      3       3.5557      2.00000
      4       3.9345      2.00000
      5       7.5852      0.00000
      6       9.6843      0.00000
      7      10.0490      0.00000
      8      10.5878      0.00000
      9      14.6111      0.00000
     10      14.7630      0.00000
     11      15.9740      0.00000
     12      18.3056      0.00000
     13      19.2067      0.00000
     14      20.7358      0.00000
     15      21.5874      0.00000
     16      22.5527      0.00000

 k-point    20 :       0.1667    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9283      2.00000
      2       1.2998      2.00000
      3       3.5557      2.00000
      4       3.9345      2.00000
      5       7.5852      0.00000
      6       9.6843      0.00000
      7      10.0490      0.00000
      8      10.5878      0.00000
      9      14.6111      0.00000
     10      14.7630      0.00000
     11      15.9740      0.00000
     12      18.3056      0.00000
     13      19.2067      0.00000
     14      20.7358      0.00000
     15      21.5874      0.00000
     16      22.5527      0.00000

 k-point    21 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -4.9102      2.00000
      2       1.1340      2.00000
      3       3.7385      2.00000
      4       3.9255      2.00000
      5       7.5857      0.00000
      6       9.5631      0.00000
      7      10.1827      0.00000
      8      10.7366      0.00000
      9      14.4858      0.00000
     10      14.5946      0.00000
     11      15.9457      0.00000
     12      18.4370      0.00000
     13      19.2585      0.00000
     14      20.7736      0.00000
     15      21.4253      0.00000
     16      22.3876      0.00000

 k-point    22 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9283      2.00000
      2       1.2998      2.00000
      3       3.5557      2.00000
      4       3.9345      2.00000
      5       7.5852      0.00000
      6       9.6843      0.00000
      7      10.0490      0.00000
      8      10.5878      0.00000
      9      14.6111      0.00000
     10      14.7630      0.00000
     11      15.9740      0.00000
     12      18.3056      0.00000
     13      19.2067      0.00000
     14      20.7358      0.00000
     15      21.5874      0.00000
     16      22.5527      0.00000

 k-point    23 :       0.1667   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9152      2.00000
      2       1.1875      2.00000
      3       3.5925      2.00000
      4       4.0020      2.00000
      5       7.6535      0.00000
      6       9.6004      0.00000
      7      10.1113      0.00000
      8      10.6240      0.00000
      9      14.5676      0.00000
     10      14.6368      0.00000
     11      16.0104      0.00000
     12      18.3881      0.00000
     13      19.1746      0.00000
     14      20.7942      0.00000
     15      21.4533      0.00000
     16      22.4738      0.00000

 k-point    24 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.9102      2.00000
      2       1.1340      2.00000
      3       3.7385      2.00000
      4       3.9255      2.00000
      5       7.5857      0.00000
      6       9.5631      0.00000
      7      10.1827      0.00000
      8      10.7366      0.00000
      9      14.4858      0.00000
     10      14.5946      0.00000
     11      15.9457      0.00000
     12      18.4370      0.00000
     13      19.2585      0.00000
     14      20.7736      0.00000
     15      21.4253      0.00000
     16      22.3876      0.00000

 k-point    25 :       0.0000    0.1667    0.3333
  band No.  band energies     occupation 
      1      -4.9241      2.00000
      2       1.2517      2.00000
      3       3.7310      2.00000
      4       3.8183      2.00000
      5       7.5153      0.00000
      6       9.6437      0.00000
      7      10.1504      0.00000
      8      10.6853      0.00000
      9      14.5822      0.00000
     10      14.6523      0.00000
     11      15.9176      0.00000
     12      18.3586      0.00000
     13      19.2906      0.00000
     14      20.7147      0.00000
     15      21.5557      0.00000
     16      22.4708      0.00000

 k-point    26 :      -0.1667    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9283      2.00000
      2       1.2998      2.00000
      3       3.5557      2.00000
      4       3.9345      2.00000
      5       7.5852      0.00000
      6       9.6843      0.00000
      7      10.0490      0.00000
      8      10.5878      0.00000
      9      14.6111      0.00000
     10      14.7630      0.00000
     11      15.9740      0.00000
     12      18.3056      0.00000
     13      19.2067      0.00000
     14      20.7358      0.00000
     15      21.5874      0.00000
     16      22.5527      0.00000

 k-point    27 :       0.1667    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.9152      2.00000
      2       1.1875      2.00000
      3       3.5925      2.00000
      4       4.0020      2.00000
      5       7.6535      0.00000
      6       9.6004      0.00000
      7      10.1113      0.00000
      8      10.6240      0.00000
      9      14.5676      0.00000
     10      14.6368      0.00000
     11      16.0104      0.00000
     12      18.3881      0.00000
     13      19.1746      0.00000
     14      20.7942      0.00000
     15      21.4533      0.00000
     16      22.4738      0.00000

 k-point    28 :       0.3333    0.0000    0.1667
  band No.  band energies     occupation 
      1      -4.9102      2.00000
      2       1.1340      2.00000
      3       3.7385      2.00000
      4       3.9255      2.00000
      5       7.5857      0.00000
      6       9.5631      0.00000
      7      10.1827      0.00000
      8      10.7366      0.00000
      9      14.4858      0.00000
     10      14.5946      0.00000
     11      15.9457      0.00000
     12      18.4370      0.00000
     13      19.2585      0.00000
     14      20.7736      0.00000
     15      21.4253      0.00000
     16      22.3876      0.00000

 k-point    29 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.7186      2.00000
      2      -0.9999      2.00000
      3       2.9563      2.00000
      4       3.8744      2.00000
      5       7.6555      0.00000
      6       9.6967      0.00000
      7      10.3156      0.00000
      8      11.9703      0.00000
      9      14.9476      0.00000
     10      15.9540      0.00000
     11      17.1907      0.00000
     12      17.3039      0.00000
     13      18.0980      0.00000
     14      21.5521      0.00000
     15      23.3965      0.00000
     16      24.4486      0.00000

 k-point    30 :       0.0000    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.7926      2.00000
      2      -0.8204      2.00000
      3       2.9417      2.00000
      4       3.7825      2.00000
      5       7.5624      0.00000
      6       9.6533      0.00000
      7      10.2792      0.00000
      8      12.0685      0.00000
      9      14.9090      0.00000
     10      16.0588      0.00000
     11      17.2889      0.00000
     12      17.3599      0.00000
     13      18.0423      0.00000
     14      21.6518      0.00000
     15      23.3531      0.00000
     16      24.5806      0.00000

 k-point    31 :       0.1667    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.7940      2.00000
      2      -0.8059      2.00000
      3       2.8133      2.00000
      4       3.9012      2.00000
      5       7.6558      0.00000
      6       9.6451      0.00000
      7      10.1526      0.00000
      8      12.0005      0.00000
      9      14.9903      0.00000
     10      16.0945      0.00000
     11      17.2675      0.00000
     12      17.4311      0.00000
     13      18.0869      0.00000
     14      21.5345      0.00000
     15      23.3756      0.00000
     16      24.4508      0.00000

 k-point    32 :       0.1667    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.7940      2.00000
      2      -0.8059      2.00000
      3       2.8133      2.00000
      4       3.9012      2.00000
      5       7.6558      0.00000
      6       9.6451      0.00000
      7      10.1526      0.00000
      8      12.0005      0.00000
      9      14.9903      0.00000
     10      16.0945      0.00000
     11      17.2675      0.00000
     12      17.4311      0.00000
     13      18.0869      0.00000
     14      21.5345      0.00000
     15      23.3756      0.00000
     16      24.4508      0.00000

 k-point    33 :       0.5000    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.7186      2.00000
      2      -0.9999      2.00000
      3       2.9563      2.00000
      4       3.8744      2.00000
      5       7.6555      0.00000
      6       9.6967      0.00000
      7      10.3156      0.00000
      8      11.9703      0.00000
      9      14.9476      0.00000
     10      15.9540      0.00000
     11      17.1907      0.00000
     12      17.3039      0.00000
     13      18.0980      0.00000
     14      21.5521      0.00000
     15      23.3965      0.00000
     16      24.4486      0.00000

 k-point    34 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7940      2.00000
      2      -0.8059      2.00000
      3       2.8133      2.00000
      4       3.9012      2.00000
      5       7.6558      0.00000
      6       9.6451      0.00000
      7      10.1527      0.00000
      8      12.0005      0.00000
      9      14.9903      0.00000
     10      16.0945      0.00000
     11      17.2675      0.00000
     12      17.4311      0.00000
     13      18.0869      0.00000
     14      21.5345      0.00000
     15      23.3756      0.00000
     16      24.4508      0.00000

 k-point    35 :       0.3333   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.7216      2.00000
      2      -0.9829      2.00000
      3       2.8414      2.00000
      4       3.9748      2.00000
      5       7.7539      0.00000
      6       9.7097      0.00000
      7      10.1670      0.00000
      8      11.9015      0.00000
      9      15.0288      0.00000
     10      15.9859      0.00000
     11      17.1621      0.00000
     12      17.3973      0.00000
     13      18.1387      0.00000
     14      21.4288      0.00000
     15      23.4196      0.00000
     16      24.3168      0.00000

 k-point    36 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.7186      2.00000
      2      -0.9999      2.00000
      3       2.9563      2.00000
      4       3.8744      2.00000
      5       7.6555      0.00000
      6       9.6967      0.00000
      7      10.3156      0.00000
      8      11.9703      0.00000
      9      14.9476      0.00000
     10      15.9540      0.00000
     11      17.1907      0.00000
     12      17.3039      0.00000
     13      18.0980      0.00000
     14      21.5521      0.00000
     15      23.3965      0.00000
     16      24.4486      0.00000

 k-point    37 :       0.0000    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.7926      2.00000
      2      -0.8204      2.00000
      3       2.9417      2.00000
      4       3.7825      2.00000
      5       7.5624      0.00000
      6       9.6533      0.00000
      7      10.2792      0.00000
      8      12.0685      0.00000
      9      14.9090      0.00000
     10      16.0588      0.00000
     11      17.2889      0.00000
     12      17.3599      0.00000
     13      18.0423      0.00000
     14      21.6518      0.00000
     15      23.3531      0.00000
     16      24.5806      0.00000

 k-point    38 :      -0.1667    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.7940      2.00000
      2      -0.8059      2.00000
      3       2.8133      2.00000
      4       3.9012      2.00000
      5       7.6558      0.00000
      6       9.6451      0.00000
      7      10.1526      0.00000
      8      12.0005      0.00000
      9      14.9903      0.00000
     10      16.0945      0.00000
     11      17.2675      0.00000
     12      17.4311      0.00000
     13      18.0869      0.00000
     14      21.5345      0.00000
     15      23.3756      0.00000
     16      24.4508      0.00000

 k-point    39 :       0.3333    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7216      2.00000
      2      -0.9829      2.00000
      3       2.8414      2.00000
      4       3.9748      2.00000
      5       7.7539      0.00000
      6       9.7097      0.00000
      7      10.1670      0.00000
      8      11.9015      0.00000
      9      15.0288      0.00000
     10      15.9859      0.00000
     11      17.1621      0.00000
     12      17.3973      0.00000
     13      18.1387      0.00000
     14      21.4288      0.00000
     15      23.4196      0.00000
     16      24.3168      0.00000

 k-point    40 :       0.5000    0.0000    0.1667
  band No.  band energies     occupation 
      1      -3.7186      2.00000
      2      -0.9999      2.00000
      3       2.9563      2.00000
      4       3.8744      2.00000
      5       7.6555      0.00000
      6       9.6967      0.00000
      7      10.3156      0.00000
      8      11.9703      0.00000
      9      14.9476      0.00000
     10      15.9540      0.00000
     11      17.1907      0.00000
     12      17.3039      0.00000
     13      18.0980      0.00000
     14      21.5521      0.00000
     15      23.3965      0.00000
     16      24.4486      0.00000

 k-point    41 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.1142      2.00000
      2      -0.3826      2.00000
      3       2.6787      2.00000
      4       4.3418      2.00000
      5       8.0435      0.00000
      6       9.7098      0.00000
      7       9.9313      0.00000
      8      12.7506      0.00000
      9      12.8844      0.00000
     10      14.9193      0.00000
     11      17.0402      0.00000
     12      18.2235      0.00000
     13      20.3291      0.00000
     14      20.8093      0.00000
     15      21.7107      0.00000
     16      23.4034      0.00000

 k-point    42 :       0.0000   -0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.1640      2.00000
      2      -0.2142      2.00000
      3       2.6552      2.00000
      4       4.2314      2.00000
      5       7.9524      0.00000
      6       9.6613      0.00000
      7       9.9201      0.00000
      8      12.8207      0.00000
      9      12.9235      0.00000
     10      14.9867      0.00000
     11      16.9814      0.00000
     12      18.3874      0.00000
     13      20.3318      0.00000
     14      20.8305      0.00000
     15      21.7531      0.00000
     16      23.4020      0.00000

 k-point    43 :       0.1667    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -4.1488      2.00000
      2      -0.2526      2.00000
      3       2.5722      2.00000
      4       4.3671      2.00000
      5       8.0379      0.00000
      6       9.6383      0.00000
      7       9.7965      0.00000
      8      12.8328      0.00000
      9      13.0081      0.00000
     10      14.9639      0.00000
     11      16.9263      0.00000
     12      18.2631      0.00000
     13      20.4064      0.00000
     14      20.9252      0.00000
     15      21.7626      0.00000
     16      23.3370      0.00000

 k-point    44 :       0.1667    0.1667    0.5000
  band No.  band energies     occupation 
      1      -4.1488      2.00000
      2      -0.2526      2.00000
      3       2.5722      2.00000
      4       4.3671      2.00000
      5       8.0379      0.00000
      6       9.6383      0.00000
      7       9.7965      0.00000
      8      12.8328      0.00000
      9      13.0081      0.00000
     10      14.9639      0.00000
     11      16.9263      0.00000
     12      18.2630      0.00000
     13      20.4064      0.00000
     14      20.9252      0.00000
     15      21.7626      0.00000
     16      23.3370      0.00000

 k-point    45 :      -0.3333    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -4.1142      2.00000
      2      -0.3826      2.00000
      3       2.6787      2.00000
      4       4.3418      2.00000
      5       8.0435      0.00000
      6       9.7098      0.00000
      7       9.9313      0.00000
      8      12.7506      0.00000
      9      12.8844      0.00000
     10      14.9193      0.00000
     11      17.0402      0.00000
     12      18.2235      0.00000
     13      20.3291      0.00000
     14      20.8093      0.00000
     15      21.7107      0.00000
     16      23.4034      0.00000

 k-point    46 :       0.1667   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1488      2.00000
      2      -0.2526      2.00000
      3       2.5722      2.00000
      4       4.3671      2.00000
      5       8.0379      0.00000
      6       9.6383      0.00000
      7       9.7965      0.00000
      8      12.8328      0.00000
      9      13.0081      0.00000
     10      14.9639      0.00000
     11      16.9263      0.00000
     12      18.2630      0.00000
     13      20.4064      0.00000
     14      20.9252      0.00000
     15      21.7626      0.00000
     16      23.3370      0.00000

 k-point    47 :       0.5000   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.0981      2.00000
      2      -0.4225      2.00000
      3       2.6085      2.00000
      4       4.4625      2.00000
      5       8.1360      0.00000
      6       9.7441      0.00000
      7       9.7458      0.00000
      8      12.8051      0.00000
      9      12.9304      0.00000
     10      14.8871      0.00000
     11      16.9812      0.00000
     12      18.1064      0.00000
     13      20.4196      0.00000
     14      20.8943      0.00000
     15      21.7212      0.00000
     16      23.3498      0.00000

 k-point    48 :      -0.3333   -0.3333    0.5000
  band No.  band energies     occupation 
      1      -4.1142      2.00000
      2      -0.3826      2.00000
      3       2.6787      2.00000
      4       4.3418      2.00000
      5       8.0435      0.00000
      6       9.7098      0.00000
      7       9.9313      0.00000
      8      12.7506      0.00000
      9      12.8844      0.00000
     10      14.9193      0.00000
     11      17.0402      0.00000
     12      18.2235      0.00000
     13      20.3291      0.00000
     14      20.8093      0.00000
     15      21.7107      0.00000
     16      23.4034      0.00000

 k-point    49 :       0.0000    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -4.1640      2.00000
      2      -0.2142      2.00000
      3       2.6552      2.00000
      4       4.2314      2.00000
      5       7.9524      0.00000
      6       9.6613      0.00000
      7       9.9201      0.00000
      8      12.8207      0.00000
      9      12.9235      0.00000
     10      14.9867      0.00000
     11      16.9814      0.00000
     12      18.3874      0.00000
     13      20.3318      0.00000
     14      20.8305      0.00000
     15      21.7531      0.00000
     16      23.4020      0.00000

 k-point    50 :      -0.1667    0.5000   -0.1667
  band No.  band energies     occupation 
      1      -4.1488      2.00000
      2      -0.2526      2.00000
      3       2.5722      2.00000
      4       4.3671      2.00000
      5       8.0379      0.00000
      6       9.6383      0.00000
      7       9.7965      0.00000
      8      12.8328      0.00000
      9      13.0081      0.00000
     10      14.9639      0.00000
     11      16.9263      0.00000
     12      18.2630      0.00000
     13      20.4064      0.00000
     14      20.9252      0.00000
     15      21.7626      0.00000
     16      23.3370      0.00000

 k-point    51 :       0.5000   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -4.0981      2.00000
      2      -0.4225      2.00000
      3       2.6085      2.00000
      4       4.4625      2.00000
      5       8.1360      0.00000
      6       9.7441      0.00000
      7       9.7458      0.00000
      8      12.8051      0.00000
      9      12.9304      0.00000
     10      14.8871      0.00000
     11      16.9812      0.00000
     12      18.1064      0.00000
     13      20.4196      0.00000
     14      20.8943      0.00000
     15      21.7212      0.00000
     16      23.3498      0.00000

 k-point    52 :      -0.3333    0.0000    0.1667
  band No.  band energies     occupation 
      1      -4.1142      2.00000
      2      -0.3826      2.00000
      3       2.6787      2.00000
      4       4.3418      2.00000
      5       8.0435      0.00000
      6       9.7098      0.00000
      7       9.9313      0.00000
      8      12.7506      0.00000
      9      12.8844      0.00000
     10      14.9193      0.00000
     11      17.0402      0.00000
     12      18.2235      0.00000
     13      20.3291      0.00000
     14      20.8093      0.00000
     15      21.7107      0.00000
     16      23.4034      0.00000

 k-point    53 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2627      2.00000
      2       1.9223      2.00000
      3       3.2601      2.00000
      4       5.0726      2.00000
      5       8.5843      0.00000
      6       9.1658      0.00000
      7       9.4298      0.00000
      8      11.2039      0.00000
      9      11.7448      0.00000
     10      14.8767      0.00000
     11      15.9953      0.00000
     12      17.0470      0.00000
     13      18.8878      0.00000
     14      21.0623      0.00000
     15      21.5055      0.00000
     16      24.1236      0.00000

 k-point    54 :       0.0000   -0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.2732      2.00000
      2       2.0592      2.00000
      3       3.2423      2.00000
      4       4.9124      2.00000
      5       8.5237      0.00000
      6       9.2692      0.00000
      7       9.3698      0.00000
      8      11.2061      0.00000
      9      11.7441      0.00000
     10      15.0179      0.00000
     11      16.0365      0.00000
     12      16.9543      0.00000
     13      18.8047      0.00000
     14      21.1916      0.00000
     15      21.5504      0.00000
     16      24.1270      0.00000

 k-point    55 :       0.1667    0.0000   -0.1667
  band No.  band energies     occupation 
      1      -5.2627      2.00000
      2       1.9223      2.00000
      3       3.2601      2.00000
      4       5.0726      2.00000
      5       8.5843      0.00000
      6       9.1658      0.00000
      7       9.4298      0.00000
      8      11.2039      0.00000
      9      11.7448      0.00000
     10      14.8767      0.00000
     11      15.9953      0.00000
     12      17.0470      0.00000
     13      18.8878      0.00000
     14      21.0623      0.00000
     15      21.5055      0.00000
     16      24.1236      0.00000

 k-point    56 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -5.2627      2.00000
      2       1.9223      2.00000
      3       3.2601      2.00000
      4       5.0726      2.00000
      5       8.5843      0.00000
      6       9.1658      0.00000
      7       9.4298      0.00000
      8      11.2039      0.00000
      9      11.7448      0.00000
     10      14.8767      0.00000
     11      15.9953      0.00000
     12      17.0470      0.00000
     13      18.8878      0.00000
     14      21.0623      0.00000
     15      21.5055      0.00000
     16      24.1236      0.00000

 k-point    57 :      -0.1667   -0.3333   -0.1667
  band No.  band energies     occupation 
      1      -5.2627      2.00000
      2       1.9223      2.00000
      3       3.2601      2.00000
      4       5.0726      2.00000
      5       8.5843      0.00000
      6       9.1658      0.00000
      7       9.4298      0.00000
      8      11.2039      0.00000
      9      11.7448      0.00000
     10      14.8767      0.00000
     11      15.9953      0.00000
     12      17.0470      0.00000
     13      18.8878      0.00000
     14      21.0623      0.00000
     15      21.5055      0.00000
     16      24.1236      0.00000

 k-point    58 :      -0.3333   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -5.2519      2.00000
      2       1.7906      2.00000
      3       3.2887      2.00000
      4       5.2166      2.00000
      5       8.6669      0.00000
      6       9.0429      0.00000
      7       9.4979      0.00000
      8      11.1995      0.00000
      9      11.7356      0.00000
     10      14.7374      0.00000
     11      15.9503      0.00000
     12      17.1521      0.00000
     13      18.9707      0.00000
     14      20.9367      0.00000
     15      21.4448      0.00000
     16      24.1218      0.00000

 k-point    59 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3249      2.00000
      2       0.6254      2.00000
      3       3.2564      2.00000
      4       3.2609      2.00000
      5       6.3758      0.00000
      6       7.6373      0.00000
      7      12.7867      0.00000
      8      12.7969      0.00000
      9      15.2336      0.00000
     10      15.4451      0.00000
     11      18.5261      0.00000
     12      18.9812      0.00000
     13      18.9912      0.00000
     14      20.6255      0.00000
     15      21.6010      0.00000
     16      21.8779      0.00000

 k-point    60 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.3261      2.00000
      2       0.6359      2.00000
      3       3.1769      2.00000
      4       3.3269      2.00000
      5       6.3692      0.00000
      6       7.6490      0.00000
      7      12.7916      0.00000
      8      12.7995      0.00000
      9      15.2264      0.00000
     10      15.4370      0.00000
     11      18.5501      0.00000
     12      18.8809      0.00000
     13      19.0723      0.00000
     14      20.6277      0.00000
     15      21.6697      0.00000
     16      21.8625      0.00000

 k-point    61 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.3249      2.00000
      2       0.6254      2.00000
      3       3.2564      2.00000
      4       3.2609      2.00000
      5       6.3758      0.00000
      6       7.6373      0.00000
      7      12.7867      0.00000
      8      12.7969      0.00000
      9      15.2336      0.00000
     10      15.4451      0.00000
     11      18.5261      0.00000
     12      18.9812      0.00000
     13      18.9912      0.00000
     14      20.6255      0.00000
     15      21.6010      0.00000
     16      21.8780      0.00000

 k-point    62 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.1632      2.00000
      2      -0.9531      2.00000
      3       2.1131      2.00000
      4       3.1205      2.00000
      5       6.7077      0.00000
      6       8.3380      0.00000
      7      12.9836      0.00000
      8      13.0915      0.00000
      9      16.0536      0.00000
     10      16.2088      0.00000
     11      17.7366      0.00000
     12      18.2320      0.00000
     13      20.2274      0.00000
     14      21.3115      0.00000
     15      21.4929      0.00000
     16      24.1065      0.00000

 k-point    63 :       0.0000    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.2062      2.00000
      2      -0.8609      2.00000
      3       2.1386      2.00000
      4       3.0433      2.00000
      5       6.6182      0.00000
      6       8.4310      0.00000
      7      12.9792      0.00000
      8      13.0308      0.00000
      9      16.0531      0.00000
     10      16.2323      0.00000
     11      17.8139      0.00000
     12      18.3471      0.00000
     13      20.1705      0.00000
     14      21.2064      0.00000
     15      21.4561      0.00000
     16      24.1622      0.00000

 k-point    64 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.2071      2.00000
      2      -0.8440      2.00000
      3       2.0328      2.00000
      4       3.1260      2.00000
      5       6.7179      0.00000
      6       8.3412      0.00000
      7      12.8972      0.00000
      8      13.0014      0.00000
      9      16.1048      0.00000
     10      16.3123      0.00000
     11      17.9205      0.00000
     12      18.3395      0.00000
     13      20.1582      0.00000
     14      21.1715      0.00000
     15      21.3649      0.00000
     16      24.0346      0.00000

 k-point    65 :       0.3333    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.2071      2.00000
      2      -0.8440      2.00000
      3       2.0328      2.00000
      4       3.1260      2.00000
      5       6.7179      0.00000
      6       8.3412      0.00000
      7      12.8972      0.00000
      8      13.0014      0.00000
      9      16.1048      0.00000
     10      16.3123      0.00000
     11      17.9205      0.00000
     12      18.3395      0.00000
     13      20.1582      0.00000
     14      21.1715      0.00000
     15      21.3649      0.00000
     16      24.0346      0.00000

 k-point    66 :       0.5000    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.1632      2.00000
      2      -0.9531      2.00000
      3       2.1131      2.00000
      4       3.1205      2.00000
      5       6.7077      0.00000
      6       8.3380      0.00000
      7      12.9836      0.00000
      8      13.0915      0.00000
      9      16.0536      0.00000
     10      16.2088      0.00000
     11      17.7366      0.00000
     12      18.2320      0.00000
     13      20.2274      0.00000
     14      21.3115      0.00000
     15      21.4929      0.00000
     16      24.1113      0.00000

 k-point    67 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2071      2.00000
      2      -0.8440      2.00000
      3       2.0328      2.00000
      4       3.1260      2.00000
      5       6.7179      0.00000
      6       8.3412      0.00000
      7      12.8972      0.00000
      8      13.0014      0.00000
      9      16.1048      0.00000
     10      16.3123      0.00000
     11      17.9205      0.00000
     12      18.3395      0.00000
     13      20.1582      0.00000
     14      21.1715      0.00000
     15      21.3649      0.00000
     16      24.0346      0.00000

 k-point    68 :       0.1667   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -3.1716      2.00000
      2      -0.9172      2.00000
      3       2.0022      2.00000
      4       3.1913      2.00000
      5       6.8114      0.00000
      6       8.2521      0.00000
      7      12.9626      0.00000
      8      12.9969      0.00000
      9      16.1470      0.00000
     10      16.2382      0.00000
     11      17.8569      0.00000
     12      18.2152      0.00000
     13      20.2195      0.00000
     14      21.3134      0.00000
     15      21.3791      0.00000
     16      24.0257      0.00000

 k-point    69 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.1632      2.00000
      2      -0.9531      2.00000
      3       2.1131      2.00000
      4       3.1205      2.00000
      5       6.7077      0.00000
      6       8.3380      0.00000
      7      12.9836      0.00000
      8      13.0915      0.00000
      9      16.0536      0.00000
     10      16.2088      0.00000
     11      17.7366      0.00000
     12      18.2320      0.00000
     13      20.2274      0.00000
     14      21.3115      0.00000
     15      21.4929      0.00000
     16      24.1066      0.00000

 k-point    70 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.2062      2.00000
      2      -0.8609      2.00000
      3       2.1386      2.00000
      4       3.0433      2.00000
      5       6.6182      0.00000
      6       8.4310      0.00000
      7      12.9792      0.00000
      8      13.0308      0.00000
      9      16.0531      0.00000
     10      16.2323      0.00000
     11      17.8139      0.00000
     12      18.3471      0.00000
     13      20.1705      0.00000
     14      21.2064      0.00000
     15      21.4561      0.00000
     16      24.1492      0.00000

 k-point    71 :      -0.3333    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.2071      2.00000
      2      -0.8440      2.00000
      3       2.0328      2.00000
      4       3.1260      2.00000
      5       6.7179      0.00000
      6       8.3412      0.00000
      7      12.8972      0.00000
      8      13.0014      0.00000
      9      16.1048      0.00000
     10      16.3123      0.00000
     11      17.9205      0.00000
     12      18.3395      0.00000
     13      20.1582      0.00000
     14      21.1715      0.00000
     15      21.3649      0.00000
     16      24.0346      0.00000

 k-point    72 :       0.1667    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.1716      2.00000
      2      -0.9172      2.00000
      3       2.0022      2.00000
      4       3.1913      2.00000
      5       6.8114      0.00000
      6       8.2521      0.00000
      7      12.9626      0.00000
      8      12.9969      0.00000
      9      16.1470      0.00000
     10      16.2382      0.00000
     11      17.8569      0.00000
     12      18.2152      0.00000
     13      20.2195      0.00000
     14      21.3134      0.00000
     15      21.3791      0.00000
     16      24.0253      0.00000

 k-point    73 :       0.5000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -3.1632      2.00000
      2      -0.9531      2.00000
      3       2.1131      2.00000
      4       3.1205      2.00000
      5       6.7077      0.00000
      6       8.3380      0.00000
      7      12.9836      0.00000
      8      13.0915      0.00000
      9      16.0536      0.00000
     10      16.2088      0.00000
     11      17.7366      0.00000
     12      18.2320      0.00000
     13      20.2274      0.00000
     14      21.3115      0.00000
     15      21.4929      0.00000
     16      24.1079      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9999      2.00000
      2      -1.0922      2.00000
      3       1.3103      2.00000
      4       3.5562      2.00000
      5       7.2039      0.00000
      6      11.3885      0.00000
      7      12.0263      0.00000
      8      12.5693      0.00000
      9      12.9276      0.00000
     10      13.2947      0.00000
     11      19.8544      0.00000
     12      20.4229      0.00000
     13      21.0851      0.00000
     14      21.1871      0.00000
     15      22.0476      0.00000
     16      22.9439      0.00000

 k-point    75 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0701      2.00000
      2      -0.9633      2.00000
      3       1.3394      2.00000
      4       3.4643      2.00000
      5       7.1035      0.00000
      6      11.5105      0.00000
      7      12.1312      0.00000
      8      12.4989      0.00000
      9      12.9610      0.00000
     10      13.2171      0.00000
     11      19.7309      0.00000
     12      20.5057      0.00000
     13      21.0950      0.00000
     14      21.1686      0.00000
     15      22.1233      0.00000
     16      23.2042      0.00000

 k-point    76 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9999      2.00000
      2      -1.0922      2.00000
      3       1.3103      2.00000
      4       3.5562      2.00000
      5       7.2039      0.00000
      6      11.3886      0.00000
      7      12.0263      0.00000
      8      12.5693      0.00000
      9      12.9276      0.00000
     10      13.2947      0.00000
     11      19.8544      0.00000
     12      20.4229      0.00000
     13      21.0851      0.00000
     14      21.1871      0.00000
     15      22.0476      0.00000
     16      22.9439      0.00000

 k-point    77 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9999      2.00000
      2      -1.0922      2.00000
      3       1.3103      2.00000
      4       3.5562      2.00000
      5       7.2039      0.00000
      6      11.3885      0.00000
      7      12.0263      0.00000
      8      12.5693      0.00000
      9      12.9276      0.00000
     10      13.2947      0.00000
     11      19.8544      0.00000
     12      20.4229      0.00000
     13      21.0851      0.00000
     14      21.1871      0.00000
     15      22.0476      0.00000
     16      22.9439      0.00000

 k-point    78 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9999      2.00000
      2      -1.0922      2.00000
      3       1.3103      2.00000
      4       3.5562      2.00000
      5       7.2039      0.00000
      6      11.3885      0.00000
      7      12.0263      0.00000
      8      12.5693      0.00000
      9      12.9276      0.00000
     10      13.2947      0.00000
     11      19.8544      0.00000
     12      20.4229      0.00000
     13      21.0851      0.00000
     14      21.1871      0.00000
     15      22.0476      0.00000
     16      22.9439      0.00000

 k-point    79 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9253      2.00000
      2      -1.2189      2.00000
      3       1.2824      2.00000
      4       3.6363      2.00000
      5       7.3107      0.00000
      6      11.2809      0.00000
      7      11.9213      0.00000
      8      12.6928      0.00000
      9      12.8641      0.00000
     10      13.3279      0.00000
     11      19.9864      0.00000
     12      20.3568      0.00000
     13      21.0080      0.00000
     14      21.2932      0.00000
     15      21.9619      0.00000
     16      22.7484      0.00000

 k-point    80 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1273      2.00000
      2      -2.1273      2.00000
      3       2.8302      2.00000
      4       2.8302      2.00000
      5       6.3684      0.00000
      6       6.3684      0.00000
      7      15.5615      0.00000
      8      15.5615      0.00000
      9      16.5082      0.00000
     10      16.5082      0.00000
     11      18.0712      0.00000
     12      18.0712      0.00000
     13      18.4305      0.00000
     14      18.4305      0.00000
     15      24.2926      0.00000
     16      24.2926      0.00000

 k-point    81 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.2510      2.00000
      2      -1.9967      2.00000
      3       2.7569      2.00000
      4       2.8929      2.00000
      5       6.2732      0.00000
      6       6.4682      0.00000
      7      15.5236      0.00000
      8      15.5873      0.00000
      9      16.5177      0.00000
     10      16.5474      0.00000
     11      17.8729      0.00000
     12      18.2044      0.00000
     13      18.2514      0.00000
     14      18.6487      0.00000
     15      24.1837      0.00000
     16      24.4137      0.00000

 k-point    82 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.1273      2.00000
      2      -2.1273      2.00000
      3       2.8302      2.00000
      4       2.8302      2.00000
      5       6.3684      0.00000
      6       6.3684      0.00000
      7      15.5615      0.00000
      8      15.5615      0.00000
      9      16.5082      0.00000
     10      16.5082      0.00000
     11      18.0712      0.00000
     12      18.0712      0.00000
     13      18.4305      0.00000
     14      18.4305      0.00000
     15      24.2926      0.00000
     16      24.2926      0.00000

 k-point    83 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1      -3.9211      2.00000
      2      -0.1014      2.00000
      3       2.1400      2.00000
      4       3.4772      2.00000
      5       8.4269      0.00000
      6       9.3486      0.00000
      7       9.8893      0.00000
      8      12.5937      0.00000
      9      14.4973      0.00000
     10      15.3459      0.00000
     11      18.3470      0.00000
     12      18.8365      0.00000
     13      19.3500      0.00000
     14      20.3570      0.00000
     15      22.0697      0.00000
     16      23.3175      0.00000

 k-point    84 :       0.1667    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.9504      2.00000
      2       0.0165      2.00000
      3       2.1250      2.00000
      4       3.3821      2.00000
      5       8.4507      0.00000
      6       9.3508      0.00000
      7       9.7983      0.00000
      8      12.6066      0.00000
      9      14.5045      0.00000
     10      15.4382      0.00000
     11      18.4483      0.00000
     12      18.7293      0.00000
     13      19.4163      0.00000
     14      20.3648      0.00000
     15      22.0598      0.00000
     16      23.2735      0.00000

 k-point    85 :       0.3333    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.9493      2.00000
      2       0.0103      2.00000
      3       2.1306      2.00000
      4       3.3836      2.00000
      5       8.4571      0.00000
      6       9.3361      0.00000
      7       9.8045      0.00000
      8      12.5968      0.00000
      9      14.5298      0.00000
     10      15.4220      0.00000
     11      18.4516      0.00000
     12      18.7374      0.00000
     13      19.3980      0.00000
     14      20.3754      0.00000
     15      22.0484      0.00000
     16      23.2751      0.00000

 k-point    86 :       0.3333    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.9493      2.00000
      2       0.0103      2.00000
      3       2.1306      2.00000
      4       3.3836      2.00000
      5       8.4571      0.00000
      6       9.3361      0.00000
      7       9.8045      0.00000
      8      12.5968      0.00000
      9      14.5298      0.00000
     10      15.4220      0.00000
     11      18.4516      0.00000
     12      18.7374      0.00000
     13      19.3980      0.00000
     14      20.3754      0.00000
     15      22.0484      0.00000
     16      23.2751      0.00000

 k-point    87 :       0.5000    0.1667    0.3333
  band No.  band energies     occupation 
      1      -3.9211      2.00000
      2      -0.1014      2.00000
      3       2.1400      2.00000
      4       3.4772      2.00000
      5       8.4269      0.00000
      6       9.3486      0.00000
      7       9.8893      0.00000
      8      12.5937      0.00000
      9      14.4973      0.00000
     10      15.3459      0.00000
     11      18.3470      0.00000
     12      18.8365      0.00000
     13      19.3500      0.00000
     14      20.3570      0.00000
     15      22.0697      0.00000
     16      23.3175      0.00000

 k-point    88 :       0.1667   -0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.9504      2.00000
      2       0.0165      2.00000
      3       2.1250      2.00000
      4       3.3821      2.00000
      5       8.4507      0.00000
      6       9.3508      0.00000
      7       9.7983      0.00000
      8      12.6066      0.00000
      9      14.5045      0.00000
     10      15.4382      0.00000
     11      18.4483      0.00000
     12      18.7293      0.00000
     13      19.4163      0.00000
     14      20.3648      0.00000
     15      22.0598      0.00000
     16      23.2735      0.00000

 k-point    89 :       0.1667    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.9771      2.00000
      2       0.1285      2.00000
      3       2.1244      2.00000
      4       3.2781      2.00000
      5       8.4993      0.00000
      6       9.3055      0.00000
      7       9.7260      0.00000
      8      12.6182      0.00000
      9      14.5491      0.00000
     10      15.4896      0.00000
     11      18.4768      0.00000
     12      18.7159      0.00000
     13      19.4635      0.00000
     14      20.3977      0.00000
     15      22.0307      0.00000
     16      23.2190      0.00000

 k-point    90 :       0.1667   -0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.9504      2.00000
      2       0.0165      2.00000
      3       2.1250      2.00000
      4       3.3821      2.00000
      5       8.4507      0.00000
      6       9.3508      0.00000
      7       9.7983      0.00000
      8      12.6066      0.00000
      9      14.5045      0.00000
     10      15.4382      0.00000
     11      18.4483      0.00000
     12      18.7293      0.00000
     13      19.4163      0.00000
     14      20.3648      0.00000
     15      22.0598      0.00000
     16      23.2735      0.00000

 k-point    91 :       0.3333    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.9493      2.00000
      2       0.0103      2.00000
      3       2.1306      2.00000
      4       3.3836      2.00000
      5       8.4571      0.00000
      6       9.3361      0.00000
      7       9.8045      0.00000
      8      12.5968      0.00000
      9      14.5298      0.00000
     10      15.4220      0.00000
     11      18.4516      0.00000
     12      18.7374      0.00000
     13      19.3980      0.00000
     14      20.3754      0.00000
     15      22.0484      0.00000
     16      23.2751      0.00000

 k-point    92 :      -0.1667    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.9771      2.00000
      2       0.1285      2.00000
      3       2.1244      2.00000
      4       3.2781      2.00000
      5       8.4993      0.00000
      6       9.3055      0.00000
      7       9.7260      0.00000
      8      12.6182      0.00000
      9      14.5491      0.00000
     10      15.4896      0.00000
     11      18.4768      0.00000
     12      18.7159      0.00000
     13      19.4635      0.00000
     14      20.3977      0.00000
     15      22.0307      0.00000
     16      23.2190      0.00000

 k-point    93 :      -0.3333    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.9493      2.00000
      2       0.0103      2.00000
      3       2.1306      2.00000
      4       3.3836      2.00000
      5       8.4571      0.00000
      6       9.3361      0.00000
      7       9.8045      0.00000
      8      12.5968      0.00000
      9      14.5298      0.00000
     10      15.4220      0.00000
     11      18.4516      0.00000
     12      18.7374      0.00000
     13      19.3980      0.00000
     14      20.3754      0.00000
     15      22.0484      0.00000
     16      23.2751      0.00000

 k-point    94 :       0.1667    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.9504      2.00000
      2       0.0165      2.00000
      3       2.1250      2.00000
      4       3.3821      2.00000
      5       8.4507      0.00000
      6       9.3508      0.00000
      7       9.7983      0.00000
      8      12.6066      0.00000
      9      14.5045      0.00000
     10      15.4382      0.00000
     11      18.4483      0.00000
     12      18.7293      0.00000
     13      19.4163      0.00000
     14      20.3648      0.00000
     15      22.0598      0.00000
     16      23.2735      0.00000

 k-point    95 :      -0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1      -2.9370      2.00000
      2      -1.2546      2.00000
      3       1.6841      2.00000
      4       2.9854      2.00000
      5       9.0291      0.00000
      6       9.1729      0.00000
      7      11.5992      0.00000
      8      12.0413      0.00000
      9      13.0829      0.00000
     10      16.6334      0.00000
     11      17.4137      0.00000
     12      19.0327      0.00000
     13      21.5848      0.00000
     14      22.1930      0.00000
     15      22.4088      0.00000
     16      23.3272      0.00000

 k-point    96 :       0.1667   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0425      2.00000
      2      -1.0593      2.00000
      3       1.7055      2.00000
      4       2.8656      2.00000
      5       8.8901      0.00000
      6       9.1481      0.00000
      7      11.7474      0.00000
      8      12.0674      0.00000
      9      13.1129      0.00000
     10      16.5892      0.00000
     11      17.4445      0.00000
     12      18.9397      0.00000
     13      21.6719      0.00000
     14      22.2372      0.00000
     15      22.5981      0.00000
     16      23.4148      0.00000

 k-point    97 :       0.3333    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.0210      2.00000
      2      -1.0873      2.00000
      3       1.6189      2.00000
      4       2.9686      2.00000
      5       9.0414      0.00000
      6       9.0539      0.00000
      7      11.7867      0.00000
      8      11.9826      0.00000
      9      12.9792      0.00000
     10      16.7127      0.00000
     11      17.5377      0.00000
     12      18.9417      0.00000
     13      21.5941      0.00000
     14      22.1477      0.00000
     15      22.5276      0.00000
     16      23.4508      0.00000

 k-point    98 :      -0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1      -2.9370      2.00000
      2      -1.2546      2.00000
      3       1.6841      2.00000
      4       2.9854      2.00000
      5       9.0291      0.00000
      6       9.1729      0.00000
      7      11.5992      0.00000
      8      12.0413      0.00000
      9      13.0829      0.00000
     10      16.6334      0.00000
     11      17.4137      0.00000
     12      19.0327      0.00000
     13      21.5848      0.00000
     14      22.1930      0.00000
     15      22.4088      0.00000
     16      23.3272      0.00000

 k-point    99 :       0.1667    0.5000   -0.1667
  band No.  band energies     occupation 
      1      -3.0425      2.00000
      2      -1.0593      2.00000
      3       1.7055      2.00000
      4       2.8656      2.00000
      5       8.8901      0.00000
      6       9.1481      0.00000
      7      11.7474      0.00000
      8      12.0674      0.00000
      9      13.1129      0.00000
     10      16.5892      0.00000
     11      17.4445      0.00000
     12      18.9397      0.00000
     13      21.6719      0.00000
     14      22.2372      0.00000
     15      22.5981      0.00000
     16      23.4148      0.00000

 k-point   100 :       0.3333   -0.1667   -0.3333
  band No.  band energies     occupation 
      1      -2.9370      2.00000
      2      -1.2546      2.00000
      3       1.6841      2.00000
      4       2.9854      2.00000
      5       9.0291      0.00000
      6       9.1729      0.00000
      7      11.5992      0.00000
      8      12.0413      0.00000
      9      13.0829      0.00000
     10      16.6334      0.00000
     11      17.4137      0.00000
     12      19.0327      0.00000
     13      21.5848      0.00000
     14      22.1930      0.00000
     15      22.4088      0.00000
     16      23.3272      0.00000

 k-point   101 :       0.5000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9570      2.00000
      2      -1.2329      2.00000
      3       1.7761      2.00000
      4       2.8843      2.00000
      5       8.9137      0.00000
      6       9.2293      0.00000
      7      11.5679      0.00000
      8      12.1353      0.00000
      9      13.2027      0.00000
     10      16.5010      0.00000
     11      17.3247      0.00000
     12      19.0331      0.00000
     13      21.6726      0.00000
     14      22.3650      0.00000
     15      22.3706      0.00000
     16      23.3132      0.00000

 k-point   102 :      -0.1667    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.0425      2.00000
      2      -1.0593      2.00000
      3       1.7055      2.00000
      4       2.8656      2.00000
      5       8.8901      0.00000
      6       9.1481      0.00000
      7      11.7474      0.00000
      8      12.0674      0.00000
      9      13.1129      0.00000
     10      16.5892      0.00000
     11      17.4445      0.00000
     12      18.9397      0.00000
     13      21.6719      0.00000
     14      22.2372      0.00000
     15      22.5981      0.00000
     16      23.4148      0.00000

 k-point   103 :      -0.3333    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.0210      2.00000
      2      -1.0873      2.00000
      3       1.6189      2.00000
      4       2.9686      2.00000
      5       9.0414      0.00000
      6       9.0539      0.00000
      7      11.7867      0.00000
      8      11.9826      0.00000
      9      12.9792      0.00000
     10      16.7127      0.00000
     11      17.5377      0.00000
     12      18.9417      0.00000
     13      21.5941      0.00000
     14      22.1477      0.00000
     15      22.5276      0.00000
     16      23.4508      0.00000

 k-point   104 :       0.3333    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -2.9370      2.00000
      2      -1.2546      2.00000
      3       1.6841      2.00000
      4       2.9854      2.00000
      5       9.0291      0.00000
      6       9.1729      0.00000
      7      11.5992      0.00000
      8      12.0413      0.00000
      9      13.0829      0.00000
     10      16.6334      0.00000
     11      17.4137      0.00000
     12      19.0327      0.00000
     13      21.5848      0.00000
     14      22.1930      0.00000
     15      22.4088      0.00000
     16      23.3272      0.00000

 k-point   105 :       0.5000   -0.1667    0.1667
  band No.  band energies     occupation 
      1      -2.9570      2.00000
      2      -1.2329      2.00000
      3       1.7761      2.00000
      4       2.8843      2.00000
      5       8.9137      0.00000
      6       9.2293      0.00000
      7      11.5679      0.00000
      8      12.1353      0.00000
      9      13.2027      0.00000
     10      16.5010      0.00000
     11      17.3247      0.00000
     12      19.0331      0.00000
     13      21.6726      0.00000
     14      22.3650      0.00000
     15      22.3706      0.00000
     16      23.3132      0.00000

 k-point   106 :      -0.1667   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0425      2.00000
      2      -1.0593      2.00000
      3       1.7055      2.00000
      4       2.8656      2.00000
      5       8.8901      0.00000
      6       9.1481      0.00000
      7      11.7474      0.00000
      8      12.0674      0.00000
      9      13.1129      0.00000
     10      16.5892      0.00000
     11      17.4445      0.00000
     12      18.9397      0.00000
     13      21.6719      0.00000
     14      22.2372      0.00000
     15      22.5981      0.00000
     16      23.4148      0.00000

 k-point   107 :      -0.3333    0.5000    0.1667
  band No.  band energies     occupation 
      1      -2.0779      2.00000
      2      -1.9486      2.00000
      3       2.0279      2.00000
      4       2.0968      2.00000
      5       8.3412      0.00000
      6       8.3971      0.00000
      7      12.2287      0.00000
      8      12.3852      0.00000
      9      16.0487      0.00000
     10      16.0996      0.00000
     11      18.3825      0.00000
     12      18.4396      0.00000
     13      21.8727      0.00000
     14      21.9246      0.00000
     15      22.6790      0.00000
     16      22.7155      0.00000

 k-point   108 :       0.1667   -0.3333    0.5000
  band No.  band energies     occupation 
      1      -2.1286      2.00000
      2      -1.8934      2.00000
      3       1.9888      2.00000
      4       2.1302      2.00000
      5       8.2750      0.00000
      6       8.4656      0.00000
      7      12.2878      0.00000
      8      12.3248      0.00000
      9      16.0596      0.00000
     10      16.0857      0.00000
     11      18.4010      0.00000
     12      18.4189      0.00000
     13      21.8917      0.00000
     14      21.9526      0.00000
     15      22.6042      0.00000
     16      22.7612      0.00000

 k-point   109 :       0.5000    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -2.0142      2.00000
      2      -2.0142      2.00000
      3       2.0636      2.00000
      4       2.0636      2.00000
      5       8.3681      0.00000
      6       8.3681      0.00000
      7      12.3101      0.00000
      8      12.3101      0.00000
      9      16.0628      0.00000
     10      16.0628      0.00000
     11      18.4200      0.00000
     12      18.4200      0.00000
     13      21.9257      0.00000
     14      21.9257      0.00000
     15      22.6695      0.00000
     16      22.6695      0.00000

 k-point   110 :       0.5000    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -2.0142      2.00000
      2      -2.0142      2.00000
      3       2.0636      2.00000
      4       2.0636      2.00000
      5       8.3681      0.00000
      6       8.3681      0.00000
      7      12.3101      0.00000
      8      12.3101      0.00000
      9      16.0628      0.00000
     10      16.0628      0.00000
     11      18.4200      0.00000
     12      18.4200      0.00000
     13      21.9257      0.00000
     14      21.9257      0.00000
     15      22.6695      0.00000
     16      22.6695      0.00000

 k-point   111 :      -0.3333    0.1667    0.5000
  band No.  band energies     occupation 
      1      -2.0779      2.00000
      2      -1.9486      2.00000
      3       2.0279      2.00000
      4       2.0968      2.00000
      5       8.3412      0.00000
      6       8.3971      0.00000
      7      12.2287      0.00000
      8      12.3852      0.00000
      9      16.0487      0.00000
     10      16.0996      0.00000
     11      18.3825      0.00000
     12      18.4396      0.00000
     13      21.8727      0.00000
     14      21.9246      0.00000
     15      22.6790      0.00000
     16      22.7155      0.00000

 k-point   112 :       0.1667    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -2.1286      2.00000
      2      -1.8934      2.00000
      3       1.9888      2.00000
      4       2.1302      2.00000
      5       8.2750      0.00000
      6       8.4656      0.00000
      7      12.2878      0.00000
      8      12.3248      0.00000
      9      16.0596      0.00000
     10      16.0857      0.00000
     11      18.4010      0.00000
     12      18.4189      0.00000
     13      21.8917      0.00000
     14      21.9526      0.00000
     15      22.6042      0.00000
     16      22.7612      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
 18.437  25.722   0.000  -0.000   0.001   0.000  -0.000   0.003
 25.722  35.892   0.000  -0.000   0.002   0.000  -0.000   0.003
  0.000   0.000   4.181   0.000  -0.000   7.791   0.000  -0.000
 -0.000  -0.000   0.000   4.181   0.000   0.000   7.791   0.000
  0.001   0.002  -0.000   0.000   4.181  -0.000   0.000   7.791
  0.000   0.000   7.791   0.000  -0.000  14.528   0.001  -0.000
 -0.000  -0.000   0.000   7.791   0.000   0.001  14.528   0.000
  0.003   0.003  -0.000   0.000   7.791  -0.000   0.000  14.528
 total augmentation occupancy for first ion, spin component:           1
  5.532  -2.064   0.000  -0.000   0.080  -0.000   0.000  -0.025
 -2.064   0.882  -0.000   0.000  -0.041   0.000  -0.000   0.012
  0.000  -0.000   2.912   0.085  -0.000  -0.651  -0.027   0.000
 -0.000   0.000   0.085   2.912   0.000  -0.027  -0.651  -0.000
  0.080  -0.041  -0.000   0.000   2.908  -0.000  -0.000  -0.649
 -0.000   0.000  -0.651  -0.027  -0.000   0.154   0.008   0.000
  0.000  -0.000  -0.027  -0.651  -0.000   0.008   0.154   0.000
 -0.025   0.012   0.000  -0.000  -0.649   0.000   0.000   0.153


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


    CHARGE:  cpu time      0.0263: real time      0.0263
    FORLOC:  cpu time      0.0011: real time      0.0011
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.2945: real time      0.2945
    FORCOR:  cpu time      0.0238: real time      0.0238
    FORHAR:  cpu time      0.0047: real time      0.0047
    MIXING:  cpu time      0.0012: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.71738   -75.60027   -75.60027     0.00000     3.09849     0.00000
  Hartree     5.07382     5.08070     5.08070    -0.00000     0.35437     0.00000
  E(xc)     -25.25451   -25.25621   -25.25621     0.00000    -0.02653    -0.00000
  Local     -29.46590   -29.58861   -29.58861     0.00001    -3.27173    -0.00001
  n-local    77.36780    77.40410    77.40410     0.00000     0.63533     0.00000
  augment   -11.62032   -11.62217   -11.62217    -0.00000    -0.02804    -0.00000
  Kinetic    56.33329    56.32339    56.32339     0.00000    -0.40542    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00960     0.03376     0.03376     0.00000     0.35647    -0.00001
  in kB       0.37629     1.32273     1.32273     0.00005    13.96664    -0.00046
  external pressure =        1.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.936E+00 0.103E-04 -.149E-04   -.943E+00 -.165E-13 -.317E-14   -.517E+00 -.393E-05 0.999E-05   -.153E-03 -.560E-05 0.466E-05
   -.936E+00 -.198E-04 -.130E-04   0.943E+00 0.165E-13 0.332E-14   0.517E+00 0.965E-05 0.897E-05   0.145E-03 0.911E-05 0.371E-05
 -----------------------------------------------------------------------------------------------
   0.242E-04 -.955E-05 -.279E-04   -.222E-15 -.353E-16 0.148E-15   -.154E-04 0.572E-05 0.190E-04   -.807E-05 0.351E-05 0.837E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02000      2.73446      2.73446        -0.524063      0.000001      0.000000
      1.34723      1.36723      1.36723         0.524063     -0.000001     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.81588231 eV

  energy  without entropy=      -10.81588231  energy(sigma->0) =      -10.81588231
 


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


    POTLOK:  cpu time      0.0479: real time      0.0479


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


 Linear response reoptimize wavefunctions
 Linear response G [H, r] |phi>, progress :
  Direction:   1


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


    HAMIL1:  cpu time      0.1154: real time      0.1155
    LRDIAG:  cpu time      0.0365: real time      0.0365
    LRDIIS:  cpu time      1.4171: real time      1.4190
    --------------------------------------------
      LOOP:  cpu time      1.5690: real time      1.5712

  free energy    TOTEN  =       -35.18765634 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1152: real time      0.1398
    LRDIAG:  cpu time      0.0362: real time      0.0362
    LRDIIS:  cpu time      0.8999: real time      0.9018
    --------------------------------------------
      LOOP:  cpu time      1.0513: real time      1.0779

  free energy    TOTEN  =       -30.99291108 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1152: real time      0.1395
    LRDIAG:  cpu time      0.0362: real time      0.0362
    LRDIIS:  cpu time      0.9237: real time      0.9256
    --------------------------------------------
      LOOP:  cpu time      1.0752: real time      1.1013

  free energy    TOTEN  =       -30.94902001 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0394: real time      0.0636
    LRDIIS:  cpu time      0.9376: real time      0.9395
    --------------------------------------------
      LOOP:  cpu time      0.9769: real time      1.0030

  free energy    TOTEN  =       -30.94580387 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0392: real time      0.0676
    LRDIIS:  cpu time      0.9527: real time      0.9546
    --------------------------------------------
      LOOP:  cpu time      0.9919: real time      1.0222

  free energy    TOTEN  =       -30.94576179 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0390: real time      0.0621
    LRDIIS:  cpu time      0.9716: real time      0.9735
    --------------------------------------------
      LOOP:  cpu time      1.0106: real time      1.0356

  free energy    TOTEN  =       -30.94576070 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0396: real time      0.0642
    LRDIIS:  cpu time      0.9123: real time      0.9154
    --------------------------------------------
      LOOP:  cpu time      0.9519: real time      0.9796

  free energy    TOTEN  =       -30.94576071 eV
  ---------------------------------------------------


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




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


 Linear response G [H, r] |phi>, progress :
  Direction:   2


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


    HAMIL1:  cpu time      0.1161: real time      0.1163
    LRDIAG:  cpu time      0.0361: real time      0.0361
    LRDIIS:  cpu time      1.4411: real time      1.4430
    --------------------------------------------
      LOOP:  cpu time      1.5934: real time      1.5956

  free energy    TOTEN  =       -37.87533947 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1186: real time      0.1434
    LRDIAG:  cpu time      0.0360: real time      0.0360
    LRDIIS:  cpu time      0.9101: real time      0.9127
    --------------------------------------------
      LOOP:  cpu time      1.0647: real time      1.0921

  free energy    TOTEN  =       -30.96135656 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1238: real time      0.1488
    LRDIAG:  cpu time      0.0395: real time      0.0395
    LRDIIS:  cpu time      0.9093: real time      0.9113
    --------------------------------------------
      LOOP:  cpu time      1.0726: real time      1.0996

  free energy    TOTEN  =       -30.93494536 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0419: real time      0.0665
    LRDIIS:  cpu time      0.9475: real time      0.9494
    --------------------------------------------
      LOOP:  cpu time      0.9894: real time      1.0159

  free energy    TOTEN  =       -30.93348846 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0426: real time      0.0674
    LRDIIS:  cpu time      0.9620: real time      0.9640
    --------------------------------------------
      LOOP:  cpu time      1.0047: real time      1.0314

  free energy    TOTEN  =       -30.93344947 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0399: real time      0.0644
    LRDIIS:  cpu time      0.9734: real time      0.9753
    --------------------------------------------
      LOOP:  cpu time      1.0132: real time      1.0397

  free energy    TOTEN  =       -30.93344778 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0428: real time      0.0674
    LRDIIS:  cpu time      0.9191: real time      0.9223
    --------------------------------------------
      LOOP:  cpu time      0.9619: real time      0.9897

  free energy    TOTEN  =       -30.93344769 eV
  ---------------------------------------------------


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




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


 Linear response G [H, r] |phi>, progress :
  Direction:   3


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


    HAMIL1:  cpu time      0.1157: real time      0.1158
    LRDIAG:  cpu time      0.0361: real time      0.0361
    LRDIIS:  cpu time      1.4312: real time      1.4327
    --------------------------------------------
      LOOP:  cpu time      1.5830: real time      1.5848

  free energy    TOTEN  =       -36.53658770 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1229: real time      0.1473
    LRDIAG:  cpu time      0.0360: real time      0.0360
    LRDIIS:  cpu time      0.9068: real time      0.9087
    --------------------------------------------
      LOOP:  cpu time      1.0656: real time      1.0919

  free energy    TOTEN  =       -30.96200451 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1188: real time      0.1417
    LRDIAG:  cpu time      0.0356: real time      0.0356
    LRDIIS:  cpu time      0.9007: real time      0.9033
    --------------------------------------------
      LOOP:  cpu time      1.0550: real time      1.0805

  free energy    TOTEN  =       -30.93497912 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0423: real time      0.0668
    LRDIIS:  cpu time      0.9402: real time      0.9428
    --------------------------------------------
      LOOP:  cpu time      0.9825: real time      1.0096

  free energy    TOTEN  =       -30.93348886 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0408: real time      0.0648
    LRDIIS:  cpu time      0.9548: real time      0.9576
    --------------------------------------------
      LOOP:  cpu time      0.9957: real time      1.0224

  free energy    TOTEN  =       -30.93344950 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0438: real time      0.0676
    LRDIIS:  cpu time      0.9672: real time      0.9692
    --------------------------------------------
      LOOP:  cpu time      1.0109: real time      1.0368

  free energy    TOTEN  =       -30.93344782 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0410: real time      0.0653
    LRDIIS:  cpu time      0.9238: real time      0.9262
    --------------------------------------------
      LOOP:  cpu time      0.9648: real time      0.9916

  free energy    TOTEN  =       -30.93344772 eV
  ---------------------------------------------------


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




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


 Linear response to external field (no local field effect), progress :
  Direction:   1


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


   POT+DIJ:  cpu time      0.0965: real time      0.0965
    HAMIL1:  cpu time      0.2424: real time      0.2431
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      1.3207: real time      1.3209
    LRDIAG:  cpu time      0.0361: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time      1.7346: real time      1.7356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.80257311
  ---------------------------------------------------
  free energy    TOTEN  =        -1.80257311 eV

  energy without entropy =       -1.80257311


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


   POT+DIJ:  cpu time      0.0901: real time      0.0901
    HAMIL1:  cpu time      0.2395: real time      0.2395
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9080: real time      0.9080
    LRDIAG:  cpu time      0.0362: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time      1.3127: real time      1.3129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.83145335
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83145335 eV

  energy without entropy =       -1.83145335


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2398: real time      0.2398
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9234: real time      0.9235
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.3278: real time      1.3280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.83170253
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83170253 eV

  energy without entropy =       -1.83170253


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


   POT+DIJ:  cpu time      0.0892: real time      0.0893
    HAMIL1:  cpu time      0.2399: real time      0.2400
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9540: real time      0.9541
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.3576: real time      1.3579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.83170417
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83170417 eV

  energy without entropy =       -1.83170417


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


   POT+DIJ:  cpu time      0.0902: real time      0.0902
    HAMIL1:  cpu time      0.2401: real time      0.2401
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9224: real time      0.9233
    LRDIAG:  cpu time      0.0354: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time      1.3267: real time      1.3278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.83170419
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83170419 eV

  energy without entropy =       -1.83170419


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


 change of polarisation eV/A/(eV/A) component  1 :     3.663     0.000     0.000
 dielectric tensor                  component  1 :    17.211     0.000     0.000


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


 Linear response to external field (no local field effect), progress :
  Direction:   2


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


   POT+DIJ:  cpu time      0.0915: real time      0.0915
    HAMIL1:  cpu time      0.2371: real time      0.2372
    LRDIAG:  cpu time      0.0385: real time      0.0386
    LRDIIS:  cpu time      1.3361: real time      1.3362
    LRDIAG:  cpu time      0.0360: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time      1.7394: real time      1.7398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.79237305
  ---------------------------------------------------
  free energy    TOTEN  =        -1.79237305 eV

  energy without entropy =       -1.79237305


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


   POT+DIJ:  cpu time      0.0903: real time      0.0903
    HAMIL1:  cpu time      0.2373: real time      0.2374
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9128: real time      0.9129
    LRDIAG:  cpu time      0.0361: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time      1.3152: real time      1.3155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.82129471
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82129471 eV

  energy without entropy =       -1.82129471


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


   POT+DIJ:  cpu time      0.0885: real time      0.0885
    HAMIL1:  cpu time      0.2378: real time      0.2378
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9165: real time      0.9172
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3170: real time      1.3179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.82152997
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82152997 eV

  energy without entropy =       -1.82152997


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


   POT+DIJ:  cpu time      0.0901: real time      0.0901
    HAMIL1:  cpu time      0.2405: real time      0.2406
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9534: real time      0.9535
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.3587: real time      1.3589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.82153151
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82153151 eV

  energy without entropy =       -1.82153151


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2379: real time      0.2379
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9282: real time      0.9292
    LRDIAG:  cpu time      0.0356: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time      1.3296: real time      1.3308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.82153152
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82153152 eV

  energy without entropy =       -1.82153152


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


 change of polarisation eV/A/(eV/A) component  2 :     0.000     3.643    -0.116
 dielectric tensor                  component  2 :     0.000    17.121    -0.514


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


 Linear response to external field (no local field effect), progress :
  Direction:   3


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


   POT+DIJ:  cpu time      0.0944: real time      0.0944
    HAMIL1:  cpu time      0.2379: real time      0.2379
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      1.3275: real time      1.3283
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.7344: real time      1.7355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.79237247
  ---------------------------------------------------
  free energy    TOTEN  =        -1.79237247 eV

  energy without entropy =       -1.79237247


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


   POT+DIJ:  cpu time      0.0902: real time      0.0902
    HAMIL1:  cpu time      0.2372: real time      0.2372
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9128: real time      0.9129
    LRDIAG:  cpu time      0.0397: real time      0.0397
    --------------------------------------------
      LOOP:  cpu time      1.3187: real time      1.3189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.82129426
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82129426 eV

  energy without entropy =       -1.82129426


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


   POT+DIJ:  cpu time      0.0905: real time      0.0905
    HAMIL1:  cpu time      0.2431: real time      0.2432
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9134: real time      0.9135
    LRDIAG:  cpu time      0.0355: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time      1.3213: real time      1.3215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.82152939
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82152939 eV

  energy without entropy =       -1.82152939


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2392: real time      0.2393
    LRDIAG:  cpu time      0.0410: real time      0.0410
    LRDIIS:  cpu time      0.9576: real time      0.9578
    LRDIAG:  cpu time      0.0385: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time      1.3658: real time      1.3661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.82153092
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82153092 eV

  energy without entropy =       -1.82153092


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


   POT+DIJ:  cpu time      0.0899: real time      0.0899
    HAMIL1:  cpu time      0.2407: real time      0.2408
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9274: real time      0.9282
    LRDIAG:  cpu time      0.0358: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time      1.3325: real time      1.3336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.82153094
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82153094 eV

  energy without entropy =       -1.82153094


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


 change of polarisation eV/A/(eV/A) component  3 :     0.000    -0.116     3.643
 dielectric tensor                  component  3 :     0.000    -0.514    17.121


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




 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
          17.210824     0.000000     0.000000
           0.000001    17.120794    -0.513656
           0.000000    -0.513656    17.120788
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1


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


   POT+DIJ:  cpu time      0.0915: real time      0.0915
    HAMIL1:  cpu time      0.2378: real time      0.2378
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      1.3188: real time      1.3189
    LRDIAG:  cpu time      0.0360: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time      1.7227: real time      1.7231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.80257311
  ---------------------------------------------------
  free energy    TOTEN  =        -1.80257311 eV

  energy without entropy =       -1.80257311


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


   POT+DIJ:  cpu time      0.0893: real time      0.0893
    HAMIL1:  cpu time      0.2393: real time      0.2394
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9104: real time      0.9104
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3652: real time      1.3655

 Broyden mixing:
  rms(total) = 0.17165E+00    rms(broyden)= 0.17165E+00
  rms(prec ) = 0.52706E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.83145335
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83145335 eV

  energy without entropy =       -1.83145335


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2390: real time      0.2390
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9214: real time      0.9215
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3746: real time      1.3748

 Broyden mixing:
  rms(total) = 0.97462E-01    rms(broyden)= 0.97462E-01
  rms(prec ) = 0.28709E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2056
  2.2056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03429145
  -V(xc)+E(xc)   XCENC  =         0.00028774
  PAW double counting   =         0.11167825       -0.11044491
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.76130354
  ---------------------------------------------------
  free energy    TOTEN  =        -1.79407390 eV

  energy without entropy =       -1.79407390


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


   POT+DIJ:  cpu time      0.0895: real time      0.0895
    HAMIL1:  cpu time      0.2381: real time      0.2388
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9288: real time      0.9288
    LRDIAG:  cpu time      0.0353: real time      0.0353
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3818: real time      1.3827

 Broyden mixing:
  rms(total) = 0.19052E-01    rms(broyden)= 0.19052E-01
  rms(prec ) = 0.51069E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1192
  1.8298  2.4087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15835424
  -V(xc)+E(xc)   XCENC  =         0.00141390
  PAW double counting   =         0.51902982       -0.51257334
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70556897
  ---------------------------------------------------
  free energy    TOTEN  =        -1.85605282 eV

  energy without entropy =       -1.85605282


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2394: real time      0.2395
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9234: real time      0.9243
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3784: real time      1.3795

 Broyden mixing:
  rms(total) = 0.47731E-02    rms(broyden)= 0.47731E-02
  rms(prec ) = 0.87630E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1460
  1.6062  2.4160  2.4160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18015384
  -V(xc)+E(xc)   XCENC  =         0.00171161
  PAW double counting   =         0.56542648       -0.55742724
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70877460
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87921760 eV

  energy without entropy =       -1.87921760


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


   POT+DIJ:  cpu time      0.0896: real time      0.0896
    HAMIL1:  cpu time      0.2393: real time      0.2393
    LRDIAG:  cpu time      0.0387: real time      0.0388
    LRDIIS:  cpu time      0.9577: real time      0.9578
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4123: real time      1.4126

 Broyden mixing:
  rms(total) = 0.18768E-02    rms(broyden)= 0.18768E-02
  rms(prec ) = 0.32002E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9541
  2.6828  2.2884  1.4226  1.4226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18171536
  -V(xc)+E(xc)   XCENC  =         0.00173972
  PAW double counting   =         0.51869213       -0.51074457
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71000193
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88203000 eV

  energy without entropy =       -1.88203000


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


   POT+DIJ:  cpu time      0.0895: real time      0.0895
    HAMIL1:  cpu time      0.2389: real time      0.2389
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9458: real time      0.9458
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3999: real time      1.4000

 Broyden mixing:
  rms(total) = 0.51617E-03    rms(broyden)= 0.51617E-03
  rms(prec ) = 0.10512E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8987
  2.9037  2.4383  1.0298  1.7793  1.3423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18203014
  -V(xc)+E(xc)   XCENC  =         0.00174794
  PAW double counting   =         0.50033846       -0.49245334
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71061942
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88301651 eV

  energy without entropy =       -1.88301651


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


   POT+DIJ:  cpu time      0.0883: real time      0.0885
    HAMIL1:  cpu time      0.2391: real time      0.2392
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9652: real time      0.9653
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4183: real time      1.4186

 Broyden mixing:
  rms(total) = 0.81536E-04    rms(broyden)= 0.81536E-04
  rms(prec ) = 0.11709E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9335
  3.0255  2.4764  0.9877  1.8969  1.8396  1.3751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18207683
  -V(xc)+E(xc)   XCENC  =         0.00174961
  PAW double counting   =         0.49350674       -0.48565714
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71081559
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88329321 eV

  energy without entropy =       -1.88329321


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


   POT+DIJ:  cpu time      0.0884: real time      0.0884
    HAMIL1:  cpu time      0.2400: real time      0.2400
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9743: real time      0.9743
    LRDIAG:  cpu time      0.0353: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4286

 Broyden mixing:
  rms(total) = 0.17635E-04    rms(broyden)= 0.17635E-04
  rms(prec ) = 0.28740E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9077
  3.1190  2.5620  2.4119  1.8085  1.4015  0.9651  1.0861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18207209
  -V(xc)+E(xc)   XCENC  =         0.00174975
  PAW double counting   =         0.49403034       -0.48617684
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71084155
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88331039 eV

  energy without entropy =       -1.88331039


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


   POT+DIJ:  cpu time      0.0884: real time      0.0884
    HAMIL1:  cpu time      0.2419: real time      0.2419
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.7989: real time      0.7989
    LRDIAG:  cpu time      0.0353: real time      0.0353
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2551: real time      1.2552

 Broyden mixing:
  rms(total) = 0.40715E-05    rms(broyden)= 0.40715E-05
  rms(prec ) = 0.60665E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8836
  3.0898  2.6135  2.4563  0.9938  0.9938  1.3838  1.7688  1.7688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18207411
  -V(xc)+E(xc)   XCENC  =         0.00174977
  PAW double counting   =         0.49406422       -0.48620967
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71084182
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88331161 eV

  energy without entropy =       -1.88331161


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


   POT+DIJ:  cpu time      0.0881: real time      0.0881
    HAMIL1:  cpu time      0.2392: real time      0.2392
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.6485: real time      0.6485
    LRDIAG:  cpu time      0.0389: real time      0.0389
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1061: real time      1.1063

 Broyden mixing:
  rms(total) = 0.16320E-05    rms(broyden)= 0.16320E-05
  rms(prec ) = 0.24889E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8843
  3.1340  2.6709  2.4499  2.4499  1.8003  1.4133  0.9827  1.0163  1.0413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18207412
  -V(xc)+E(xc)   XCENC  =         0.00174976
  PAW double counting   =         0.49400301       -0.48614832
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71084068
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88331034 eV

  energy without entropy =       -1.88331034


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


   POT+DIJ:  cpu time      0.0916: real time      0.0916
    HAMIL1:  cpu time      0.2418: real time      0.2419
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.5596: real time      0.5597
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0190: real time      1.0192

 Broyden mixing:
  rms(total) = 0.23779E-06    rms(broyden)= 0.23779E-06
  rms(prec ) = 0.35563E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8542
  3.0905  2.6056  2.5635  2.2366  1.8441  1.7280  1.4087  0.9811  1.0419  1.0419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18207423
  -V(xc)+E(xc)   XCENC  =         0.00174977
  PAW double counting   =         0.49396241       -0.48610777
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71084118
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88331100 eV

  energy without entropy =       -1.88331100


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


 change of polarisation eV/A/(eV/A) component  1 :     3.516     0.000     0.000
 dielectric tensor                  component  1 :    16.559     0.000     0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.2919: real time      0.2919
    FORCOR:  cpu time      0.0212: real time      0.0212
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0013: real time      0.0013
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.2955: real time      0.2956
    FORCOR:  cpu time      0.0205: real time      0.0205
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2029: real time      0.2046

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.00173  0.00460  0.00611           ( -0.00000  0.00001  0.00001)
     0.00460 -0.00200  0.00551           (  0.00001 -0.00000  0.00000)
     0.00611  0.00551  0.00279           (  0.00001  0.00000  0.00001)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00068  0.00180  0.00239
     0.00180 -0.00078  0.00216
     0.00239  0.00216  0.00109


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.02000      2.73446      2.73446    -0.33855 -0.00160 -0.00106 (  0.22863  4.00000)
      1.34723      1.36723      1.36723    -0.33637  0.00160  0.00106 (  0.22863  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.67492 -0.00000  0.00000




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


 Linear response to external field, progress :
  Direction:   2


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


   POT+DIJ:  cpu time      0.0967: real time      0.0968
    HAMIL1:  cpu time      0.2401: real time      0.2401
    LRDIAG:  cpu time      0.0419: real time      0.0420
    LRDIIS:  cpu time      1.3280: real time      1.3281
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.7428: real time      1.7432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.79237305
  ---------------------------------------------------
  free energy    TOTEN  =        -1.79237305 eV

  energy without entropy =       -1.79237305


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


   POT+DIJ:  cpu time      0.0878: real time      0.0878
    HAMIL1:  cpu time      0.2386: real time      0.2386
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9101: real time      0.9102
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3627: real time      1.3630

 Broyden mixing:
  rms(total) = 0.17064E+00    rms(broyden)= 0.17064E+00
  rms(prec ) = 0.52230E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.82129471
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82129471 eV

  energy without entropy =       -1.82129471


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


   POT+DIJ:  cpu time      0.0883: real time      0.0883
    HAMIL1:  cpu time      0.2411: real time      0.2411
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.9100: real time      0.9101
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3656: real time      1.3658

 Broyden mixing:
  rms(total) = 0.97115E-01    rms(broyden)= 0.97115E-01
  rms(prec ) = 0.28622E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2297
  2.2297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03369250
  -V(xc)+E(xc)   XCENC  =         0.00028471
  PAW double counting   =         0.10028370       -0.09903929
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.75316764
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78533102 eV

  energy without entropy =       -1.78533102


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


   POT+DIJ:  cpu time      0.0879: real time      0.0879
    HAMIL1:  cpu time      0.2390: real time      0.2390
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9157: real time      0.9158
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3685: real time      1.3688

 Broyden mixing:
  rms(total) = 0.18132E-01    rms(broyden)= 0.18132E-01
  rms(prec ) = 0.49151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2174
  1.9740  2.4607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15884669
  -V(xc)+E(xc)   XCENC  =         0.00142461
  PAW double counting   =         0.42667151       -0.42010818
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69756489
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84842363 eV

  energy without entropy =       -1.84842363


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


   POT+DIJ:  cpu time      0.0882: real time      0.0882
    HAMIL1:  cpu time      0.2388: real time      0.2389
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9217: real time      0.9218
    LRDIAG:  cpu time      0.0356: real time      0.0356
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3751: real time      1.3754

 Broyden mixing:
  rms(total) = 0.41933E-02    rms(broyden)= 0.41933E-02
  rms(prec ) = 0.67766E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4421
  2.7570  2.7570  1.8121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17992327
  -V(xc)+E(xc)   XCENC  =         0.00172179
  PAW double counting   =         0.40369896       -0.39561269
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70161038
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87172560 eV

  energy without entropy =       -1.87172560


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


   POT+DIJ:  cpu time      0.0885: real time      0.0885
    HAMIL1:  cpu time      0.2391: real time      0.2391
    LRDIAG:  cpu time      0.0385: real time      0.0386
    LRDIIS:  cpu time      0.9748: real time      0.9748
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4285

 Broyden mixing:
  rms(total) = 0.16996E-02    rms(broyden)= 0.16996E-02
  rms(prec ) = 0.28957E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0425
  0.9558  2.9597  2.4621  1.7925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18045218
  -V(xc)+E(xc)   XCENC  =         0.00173304
  PAW double counting   =         0.37168826       -0.36375178
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70243830
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87322096 eV

  energy without entropy =       -1.87322096


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


   POT+DIJ:  cpu time      0.0882: real time      0.0882
    HAMIL1:  cpu time      0.2382: real time      0.2382
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9387: real time      0.9388
    LRDIAG:  cpu time      0.0353: real time      0.0353
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3910: real time      1.3914

 Broyden mixing:
  rms(total) = 0.21809E-03    rms(broyden)= 0.21809E-03
  rms(prec ) = 0.26458E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0042
  2.8675  1.0424  2.3900  1.9931  1.7280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18076508
  -V(xc)+E(xc)   XCENC  =         0.00174219
  PAW double counting   =         0.35097698       -0.34313286
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70320657
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87438534 eV

  energy without entropy =       -1.87438534


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


   POT+DIJ:  cpu time      0.0879: real time      0.0879
    HAMIL1:  cpu time      0.2393: real time      0.2393
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      1.0069: real time      1.0076
    LRDIAG:  cpu time      0.0353: real time      0.0353
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4600: real time      1.4608

 Broyden mixing:
  rms(total) = 0.65471E-04    rms(broyden)= 0.65471E-04
  rms(prec ) = 0.13177E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9609
  3.1166  2.5363  2.2987  1.8096  1.0022  1.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18079759
  -V(xc)+E(xc)   XCENC  =         0.00174235
  PAW double counting   =         0.35341181       -0.34555259
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70318274
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87437876 eV

  energy without entropy =       -1.87437876


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


   POT+DIJ:  cpu time      0.0873: real time      0.0874
    HAMIL1:  cpu time      0.2415: real time      0.2415
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9637: real time      0.9638
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4196: real time      1.4199

 Broyden mixing:
  rms(total) = 0.11940E-04    rms(broyden)= 0.11940E-04
  rms(prec ) = 0.19294E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9955
  3.1320  2.6732  2.5046  0.9944  0.9944  1.8433  1.8266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18077398
  -V(xc)+E(xc)   XCENC  =         0.00174244
  PAW double counting   =         0.35270079       -0.34484427
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70322925
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87440427 eV

  energy without entropy =       -1.87440427


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


   POT+DIJ:  cpu time      0.0915: real time      0.0915
    HAMIL1:  cpu time      0.2410: real time      0.2411
    LRDIAG:  cpu time      0.0383: real time      0.0383
    LRDIIS:  cpu time      0.7893: real time      0.7894
    LRDIAG:  cpu time      0.0352: real time      0.0352
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2476: real time      1.2479

 Broyden mixing:
  rms(total) = 0.50094E-05    rms(broyden)= 0.50094E-05
  rms(prec ) = 0.53885E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8979
  3.1076  2.5928  2.4341  2.1416  1.8057  0.9895  0.9895  1.1227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18077770
  -V(xc)+E(xc)   XCENC  =         0.00174247
  PAW double counting   =         0.35280681       -0.34494856
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70322777
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87440475 eV

  energy without entropy =       -1.87440475


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


 change of polarisation eV/A/(eV/A) component  2 :     0.000     3.499    -0.118
 dielectric tensor                  component  2 :     0.000    16.484    -0.524


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


    FORLOC:  cpu time      0.0013: real time      0.0013
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.2912: real time      0.2912
    FORCOR:  cpu time      0.0211: real time      0.0211
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.2926: real time      0.2926
    FORCOR:  cpu time      0.0210: real time      0.0210
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2007: real time      0.2019

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00092  0.00529  0.00500           ( -0.00000  0.00000  0.00000)
     0.00529 -0.00183  0.00646           (  0.00000 -0.00000  0.00001)
     0.00500  0.00646  0.00165           (  0.00000  0.00001  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00036  0.00207  0.00196
     0.00207 -0.00072  0.00253
     0.00196  0.00253  0.00065


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.02000      2.73446      2.73446    -0.00171 -0.33744  0.00660 (  0.22863  4.00000)
      1.34723      1.36723      1.36723     0.00171 -0.33512  0.00907 (  0.22863  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000 -0.67256  0.01567




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


 Linear response to external field, progress :
  Direction:   3


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


   POT+DIJ:  cpu time      0.0912: real time      0.0912
    HAMIL1:  cpu time      0.2405: real time      0.2405
    LRDIAG:  cpu time      0.0386: real time      0.0387
    LRDIIS:  cpu time      1.3306: real time      1.3307
    LRDIAG:  cpu time      0.0360: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time      1.7371: real time      1.7374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.79237247
  ---------------------------------------------------
  free energy    TOTEN  =        -1.79237247 eV

  energy without entropy =       -1.79237247


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


   POT+DIJ:  cpu time      0.0879: real time      0.0879
    HAMIL1:  cpu time      0.2417: real time      0.2417
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9135: real time      0.9141
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3694: real time      1.3702

 Broyden mixing:
  rms(total) = 0.17064E+00    rms(broyden)= 0.17064E+00
  rms(prec ) = 0.52230E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.82129426
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82129426 eV

  energy without entropy =       -1.82129426


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


   POT+DIJ:  cpu time      0.0928: real time      0.0928
    HAMIL1:  cpu time      0.2575: real time      0.2575
    LRDIAG:  cpu time      0.0427: real time      0.0427
    LRDIIS:  cpu time      0.9119: real time      0.9129
    LRDIAG:  cpu time      0.0378: real time      0.0378
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3947: real time      1.3959

 Broyden mixing:
  rms(total) = 0.97115E-01    rms(broyden)= 0.97115E-01
  rms(prec ) = 0.28623E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2298
  2.2298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03369244
  -V(xc)+E(xc)   XCENC  =         0.00028471
  PAW double counting   =         0.10028428       -0.09903987
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.75316688
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78533021 eV

  energy without entropy =       -1.78533021


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2427: real time      0.2427
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9165: real time      0.9166
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3738: real time      1.3740

 Broyden mixing:
  rms(total) = 0.18132E-01    rms(broyden)= 0.18132E-01
  rms(prec ) = 0.49151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2174
  1.9741  2.4606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15884783
  -V(xc)+E(xc)   XCENC  =         0.00142462
  PAW double counting   =         0.42668779       -0.42012443
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69756369
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84842354 eV

  energy without entropy =       -1.84842354


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2394: real time      0.2394
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9240: real time      0.9241
    LRDIAG:  cpu time      0.0409: real time      0.0409
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3846: real time      1.3848

 Broyden mixing:
  rms(total) = 0.41934E-02    rms(broyden)= 0.41934E-02
  rms(prec ) = 0.67765E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4423
  2.7573  2.7573  1.8122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17992250
  -V(xc)+E(xc)   XCENC  =         0.00172179
  PAW double counting   =         0.40370977       -0.39562356
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70161002
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87172452 eV

  energy without entropy =       -1.87172452


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


   POT+DIJ:  cpu time      0.0904: real time      0.0904
    HAMIL1:  cpu time      0.2407: real time      0.2408
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9753: real time      0.9754
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4324: real time      1.4327

 Broyden mixing:
  rms(total) = 0.16996E-02    rms(broyden)= 0.16996E-02
  rms(prec ) = 0.28954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0425
  0.9558  2.9596  2.4621  1.7925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18045280
  -V(xc)+E(xc)   XCENC  =         0.00173304
  PAW double counting   =         0.37169159       -0.36375508
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70243782
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87322106 eV

  energy without entropy =       -1.87322106


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


   POT+DIJ:  cpu time      0.0890: real time      0.0890
    HAMIL1:  cpu time      0.2408: real time      0.2409
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9407: real time      0.9408
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3965: real time      1.3968

 Broyden mixing:
  rms(total) = 0.21804E-03    rms(broyden)= 0.21804E-03
  rms(prec ) = 0.26452E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0043
  2.8677  1.0423  2.3898  1.9935  1.7282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18076505
  -V(xc)+E(xc)   XCENC  =         0.00174219
  PAW double counting   =         0.35097656       -0.34313244
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70320596
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87438469 eV

  energy without entropy =       -1.87438469


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2399: real time      0.2399
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.0083: real time      1.0084
    LRDIAG:  cpu time      0.0353: real time      0.0353
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4628: real time      1.4630

 Broyden mixing:
  rms(total) = 0.65501E-04    rms(broyden)= 0.65501E-04
  rms(prec ) = 0.13172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9609
  3.1164  2.5364  2.2989  1.8096  1.0022  1.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18079767
  -V(xc)+E(xc)   XCENC  =         0.00174235
  PAW double counting   =         0.35341266       -0.34555343
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70318220
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87437829 eV

  energy without entropy =       -1.87437829


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


   POT+DIJ:  cpu time      0.0878: real time      0.0878
    HAMIL1:  cpu time      0.2405: real time      0.2405
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9380: real time      0.9381
    LRDIAG:  cpu time      0.0353: real time      0.0353
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3920: real time      1.3922

 Broyden mixing:
  rms(total) = 0.11896E-04    rms(broyden)= 0.11896E-04
  rms(prec ) = 0.19247E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9955
  3.1321  2.6729  2.5047  0.9944  0.9944  1.8440  1.8263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18077398
  -V(xc)+E(xc)   XCENC  =         0.00174244
  PAW double counting   =         0.35270162       -0.34484510
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70322867
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87440370 eV

  energy without entropy =       -1.87440370


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


   POT+DIJ:  cpu time      0.0877: real time      0.0877
    HAMIL1:  cpu time      0.2414: real time      0.2414
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.7898: real time      0.7900
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2449: real time      1.2452

 Broyden mixing:
  rms(total) = 0.50098E-05    rms(broyden)= 0.50098E-05
  rms(prec ) = 0.53902E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8980
  3.1075  2.5916  2.4338  2.1427  1.8058  0.9895  0.9895  1.1235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18077770
  -V(xc)+E(xc)   XCENC  =         0.00174247
  PAW double counting   =         0.35280743       -0.34494918
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70322721
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87440419 eV

  energy without entropy =       -1.87440419


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


 change of polarisation eV/A/(eV/A) component  3 :     0.000    -0.118     3.499
 dielectric tensor                  component  3 :     0.000    -0.524    16.484


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


    FORLOC:  cpu time      0.0013: real time      0.0013
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.2927: real time      0.2928
    FORCOR:  cpu time      0.0206: real time      0.0206
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0201: real time      0.0201
    STRESS:  cpu time      0.2913: real time      0.2914
    FORCOR:  cpu time      0.0204: real time      0.0204
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2002: real time      0.2006

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
     0.00073  0.00664  0.00381           (  0.00000  0.00000  0.00000)
     0.00664  0.00275  0.00476           (  0.00000  0.00001  0.00000)
     0.00381  0.00476 -0.00521           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.00029  0.00260  0.00149
     0.00260  0.00108  0.00186
     0.00149  0.00186 -0.00204


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.02000      2.73446      2.73446    -0.00122  0.00681 -0.33791 (  0.22863  4.00000)
      1.34723      1.36723      1.36723     0.00122  0.00886 -0.33466 (  0.22863  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00000  0.01567 -0.67256




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.558564     0.000001     0.000001
           0.000001    16.484061    -0.524083
           0.000000    -0.524083    16.484056
 ------------------------------------------------------



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




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.558564     0.000001     0.000001
           0.000001    16.484061    -0.524083
           0.000000    -0.524083    16.484056
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00173    -0.00200     0.00279     0.00460     0.00551     0.00611
  y    -0.00092    -0.00183     0.00165     0.00529     0.00646     0.00500
  z     0.00073     0.00275    -0.00521     0.00664     0.00476     0.00381

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00068    -0.00078     0.00109     0.00180     0.00216     0.00239
  y    -0.00036    -0.00072     0.00065     0.00207     0.00253     0.00196
  z     0.00029     0.00108    -0.00204     0.00260     0.00186     0.00149
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -0.00109    -0.00160    -0.00106
    2    -0.00171    -0.00116    -0.00123
    3    -0.00122    -0.00103    -0.00163
 ion    2
    1     0.00109     0.00160     0.00106
    2     0.00171     0.00116     0.00123
    3     0.00122     0.00103     0.00163


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


     LOOP+:  cpu time    107.8532: real time    108.6716
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    53722. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8956. kBytes
   fftplans                                :       1985. kBytes
   grid                                    :       3744. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       9031. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      108.228
                            User time (sec):      107.765
                          System time (sec):        0.463
                         Elapsed time (sec):      109.649
  
                   Maximum memory used (kb):      249260.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       144871
                          Major page faults:            2
                 Voluntary context switches:         1395
