 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  0.004  0.996  0.996-   2 2.35   2 2.35   2 2.39   2 2.39
   2  0.246  0.254  0.254-   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)
     0.003657025  0.996342975  0.996342975
     0.246342975  0.253657025  0.253657025

  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) 
   0.00365703  0.99634297  0.99634297
   0.24634297  0.25365703  0.25365703
 
 position of ions in cartesian coordinates  (Angst):
   5.44892591  2.73446296  2.73446296
   1.38723148  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         5369 (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      0.0007


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




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


    POTLOK:  cpu time      0.0243: real time      0.0261
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      0.8992: real time      0.9416
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.9485: real time      0.9926

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.6417970E+01  (-0.3092127E+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  =       -18.68539133
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00115306
  eigenvalues    EBANDS =        18.73885312
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.41796961 eV

  energy without entropy =        6.41912267  energy(sigma->0) =        6.41854614


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




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


     EDDAV:  cpu time      1.1216: real time      1.1386
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1219: real time      1.1389

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.1690621E+02  (-0.1607688E+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  =       -18.68539133
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.83149118
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.48823927 eV

  energy without entropy =      -10.48823927  energy(sigma->0) =      -10.48823927


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




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


     EDDAV:  cpu time      1.0685: real time      1.0687
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0688: real time      1.0690

 eigenvalue-minimisations  :  4640
 total energy-change (2. order) :-0.4969161E+00  (-0.4962111E+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  =       -18.68539133
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33457507
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98515538 eV

  energy without entropy =      -10.98515538  energy(sigma->0) =      -10.98515538


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




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


     EDDAV:  cpu time      1.0482: real time      1.0484
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0486: real time      1.0488

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) :-0.2907984E-02  (-0.2907864E-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  =       -18.68539133
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33166709
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98806336 eV

  energy without entropy =      -10.98806336  energy(sigma->0) =      -10.98806336


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




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


     EDDAV:  cpu time      1.0932: real time      1.0955
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1225: real time      1.1248

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) :-0.2564345E-04  (-0.2564353E-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  =       -18.68539133
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33164145
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.98808900 eV

  energy without entropy =      -10.98808900  energy(sigma->0) =      -10.98808900


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




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


    POTLOK:  cpu time      0.0240: real time      0.0242
    SETDIJ:  cpu time      0.0247: real time      0.0247
     EDDAV:  cpu time      1.0885: real time      1.0886
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0269: real time      0.0269
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1657: real time      1.1660

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) : 0.1187906E+00  (-0.5359460E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4634209 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=   2.5390
  2.5390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -12.81007850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45339575
  PAW double counting   =       371.45497059     -336.37172681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.80299184
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86929844 eV

  energy without entropy =      -10.86929844  energy(sigma->0) =      -10.86929844


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




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


    POTLOK:  cpu time      0.0241: real time      0.0242
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.1352: real time      1.1355
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0268: real time      0.0268
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2124: real time      1.2128

 eigenvalue-minimisations  :  4816
 total energy-change (2. order) : 0.5506331E-01  (-0.1097562E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4564975 magnetization 

 Broyden mixing:
  rms(total) = 0.16519E-01    rms(broyden)= 0.16519E-01
  rms(prec ) = 0.39857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0428
  1.6890  2.3965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -15.24351321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06433954
  PAW double counting   =       829.09193883     -794.14290747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.03664607
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81423513 eV

  energy without entropy =      -10.81423513  energy(sigma->0) =      -10.81423513


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




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


    POTLOK:  cpu time      0.0241: real time      0.0242
    SETDIJ:  cpu time      0.0249: real time      0.0249
     EDDAV:  cpu time      0.9976: real time      0.9977
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0264: real time      0.0264
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0746: real time      1.0748

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.1401645E-02  (-0.5455651E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4571535 magnetization 

 Broyden mixing:
  rms(total) = 0.88048E-02    rms(broyden)= 0.88048E-02
  rms(prec ) = 0.15021E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2121
  2.9680  1.8341  1.8341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -15.17393580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06446570
  PAW double counting   =       832.53290190     -797.55663124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.93855386
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81563677 eV

  energy without entropy =      -10.81563677  energy(sigma->0) =      -10.81563677


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




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


    POTLOK:  cpu time      0.0238: real time      0.0239
    SETDIJ:  cpu time      0.0246: real time      0.0247
     EDDAV:  cpu time      1.0710: real time      1.0710
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0260: real time      0.0260
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1470: real time      1.1472

 eigenvalue-minimisations  :  4712
 total energy-change (2. order) :-0.2212463E-03  (-0.1735209E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4572804 magnetization 

 Broyden mixing:
  rms(total) = 0.61305E-02    rms(broyden)= 0.61305E-02
  rms(prec ) = 0.72293E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0720
  2.7901  2.3302  2.3302  0.8376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -15.22786433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05383733
  PAW double counting   =       841.74012726     -806.76096278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.97873895
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81585802 eV

  energy without entropy =      -10.81585802  energy(sigma->0) =      -10.81585802


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




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


    POTLOK:  cpu time      0.0234: real time      0.0235
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0127: real time      1.0127
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0270: real time      0.0270
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0892: real time      1.0894

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.2125496E-04  (-0.1220889E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4572439 magnetization 

 Broyden mixing:
  rms(total) = 0.80530E-03    rms(broyden)= 0.80530E-03
  rms(prec ) = 0.15547E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9353
  2.9814  2.5208  2.1023  0.9987  1.0732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -15.23445830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05390216
  PAW double counting   =       834.13910931     -799.16057819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98600986
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81587927 eV

  energy without entropy =      -10.81587927  energy(sigma->0) =      -10.81587927


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




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


    POTLOK:  cpu time      0.0247: real time      0.0248
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      1.0207: real time      1.0228
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0273: real time      0.0273
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0990: real time      1.1013

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.2886114E-05  (-0.4510756E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4572698 magnetization 

 Broyden mixing:
  rms(total) = 0.52570E-03    rms(broyden)= 0.52570E-03
  rms(prec ) = 0.64130E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0479
  2.6410  2.6410  2.7840  2.2950  1.0317  0.8951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91782097
  -Hartree energ DENC   =       -15.23378097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05387464
  PAW double counting   =       833.01208603     -798.03258120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98432843
  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      0.0234: real time      0.0235
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      1.0124: real time      1.0125
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0606: real time      1.0608

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.1515468E-06  (-0.4000720E-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   =       -15.23478187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05402460
  PAW double counting   =       832.46557719     -797.48612443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98553119
  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:        5.8143695633   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2732191432   @ k =   0.0000   0.5000   0.5000
 fundamental gap:      0.4588495799
 Fermi energy:         6.0234782059

 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      28.3620      0.00000

 k-point     2 :       0.1667    0.0000    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      25.3443      0.00000

 k-point     3 :       0.0000    0.1667    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      25.2329      0.00000

 k-point     4 :       0.0000    0.0000    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      25.2328      0.00000

 k-point     5 :       0.1667    0.1667    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      25.3443      0.00000

 k-point     6 :       0.3333    0.0000    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      23.1741      0.00000

 k-point     7 :       0.0000    0.3333    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      23.0261      0.00000

 k-point     8 :       0.0000    0.0000    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      23.0261      0.00000

 k-point     9 :       0.3333    0.3333    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      23.1703      0.00000

 k-point    10 :       0.5000    0.0000    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      16.9549      0.00000
     14      18.2426      0.00000
     15      24.7733      0.00000
     16      25.3054      0.00000

 k-point    11 :       0.0000    0.5000    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    12 :       0.0000    0.0000    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    13 :       0.5000    0.5000    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      16.9549      0.00000
     14      18.2426      0.00000
     15      24.7733      0.00000
     16      25.3054      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      24.8777      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      24.8453      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      24.8726      0.00000

 k-point    17 :       0.3333    0.1667    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    18 :       0.0000    0.3333    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    19 :       0.1667    0.0000    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    20 :       0.1667    0.1667   -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    21 :       0.3333    0.1667    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    22 :       0.1667    0.3333    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    23 :       0.1667   -0.1667   -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    24 :       0.3333    0.3333    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    25 :       0.0000    0.1667    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    26 :      -0.1667    0.1667   -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    27 :       0.1667    0.3333    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    28 :       0.3333    0.0000    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    29 :       0.5000    0.1667    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      10.1526      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    30 :       0.0000    0.5000    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    31 :       0.1667    0.0000    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    32 :       0.1667    0.1667   -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    33 :       0.5000    0.3333    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    34 :       0.1667    0.5000    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    35 :       0.3333   -0.1667   -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    36 :       0.5000    0.5000    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    37 :       0.0000    0.1667    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    38 :      -0.1667    0.3333   -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    39 :       0.3333    0.5000    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    40 :       0.5000    0.0000    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    41 :      -0.3333    0.1667    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    42 :       0.0000   -0.3333    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    43 :       0.1667    0.0000   -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    44 :       0.1667    0.1667    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    45 :      -0.3333    0.5000   -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      18.2630      0.00000
     13      20.4064      0.00000
     14      20.9252      0.00000
     15      21.7626      0.00000
     16      23.3370      0.00000

 k-point    46 :       0.1667   -0.3333    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    47 :       0.5000   -0.1667   -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    48 :      -0.3333   -0.3333    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    49 :       0.0000    0.1667   -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    50 :      -0.1667    0.5000   -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    51 :       0.5000   -0.3333   -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    52 :      -0.3333    0.0000    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    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      -5.2519      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    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      -5.2732      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    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      21.8638      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      21.8782      0.00000

 k-point    62 :       0.5000    0.3333    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    63 :       0.0000    0.5000    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      24.0256      0.00000

 k-point    64 :       0.3333    0.0000    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      24.1067      0.00000

 k-point    65 :       0.3333    0.3333   -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      24.1080      0.00000

 k-point    66 :       0.5000    0.1667    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    67 :       0.3333    0.5000    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      24.1110      0.00000

 k-point    68 :       0.1667   -0.3333   -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      24.1555      0.00000

 k-point    69 :       0.5000    0.5000    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    70 :       0.0000    0.3333    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      24.0254      0.00000

 k-point    71 :      -0.3333    0.1667   -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      24.1064      0.00000

 k-point    72 :       0.1667    0.5000    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      24.1475      0.00000

 k-point    73 :       0.5000    0.0000    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      24.0347      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      11.3886      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    75 :       0.0000   -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    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      11.3886      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    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      11.3886      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    79 :       0.3333   -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    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      18.2045      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      -3.9771      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    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      -3.9771      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    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      -3.9211      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    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      -3.9211      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    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      -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    96 :       0.1667   -0.3333    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    97 :       0.3333    0.1667   -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    98 :      -0.3333    0.3333    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    99 :       0.1667    0.5000   -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   100 :       0.3333   -0.1667   -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   101 :       0.5000   -0.3333    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   102 :      -0.1667    0.1667    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   103 :      -0.3333    0.3333   -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   104 :       0.3333    0.5000   -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   105 :       0.5000   -0.1667    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   106 :      -0.1667   -0.3333    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   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
  5.531  -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      0.0262: real time      0.0262
    FORLOC:  cpu time      0.0011: real time      0.0011
    FORNL :  cpu time      0.0204: real time      0.0204
    STRESS:  cpu time      0.2945: real time      0.2945
    FORCOR:  cpu time      0.0238: real time      0.0238
    FORHAR:  cpu time      0.0048: real time      0.0048
    MIXING:  cpu time      0.0013: 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   -29.58860     0.00001     3.27174     0.00000
  n-local    77.36779    77.40410    77.40410    -0.00000    -0.63533     0.00000
  augment   -11.62032   -11.62217   -11.62217    -0.00000     0.02803    -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    -0.35648    -0.00000
  in kB       0.37617     1.32260     1.32263     0.00004   -13.96688    -0.00002
  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
 -----------------------------------------------------------------------------------------------
   -.936E+00 0.524E-06 0.304E-05   0.943E+00 0.673E-14 0.800E-14   0.517E+00 -.420E-06 -.252E-05   0.149E-03 -.993E-07 -.462E-06
   0.936E+00 -.258E-05 0.505E-05   -.943E+00 -.677E-14 -.785E-14   -.517E+00 0.120E-05 -.332E-05   -.140E-03 0.122E-05 -.170E-05
 -----------------------------------------------------------------------------------------------
   -.238E-04 -.206E-05 0.808E-05   -.111E-15 -.349E-16 0.149E-15   0.147E-04 0.776E-06 -.584E-05   0.834E-05 0.112E-05 -.216E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.44893      2.73446      2.73446         0.524063      0.000000      0.000000
      1.38723      1.36723      1.36723        -0.524063     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.000000


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



  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      0.0483: real time      0.0483


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


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


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


    HAMIL1:  cpu time      0.1155: real time      0.1157
    LRDIAG:  cpu time      0.0364: real time      0.0364
    LRDIIS:  cpu time      1.4374: real time      1.4413
    --------------------------------------------
      LOOP:  cpu time      1.5893: real time      1.5935

  free energy    TOTEN  =       -35.18765973 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1165: real time      0.1422
    LRDIAG:  cpu time      0.0449: real time      0.0449
    LRDIIS:  cpu time      0.9174: real time      0.9232
    --------------------------------------------
      LOOP:  cpu time      1.0788: real time      1.1103

  free energy    TOTEN  =       -30.99288028 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1160: real time      0.1401
    LRDIAG:  cpu time      0.0406: real time      0.0407
    LRDIIS:  cpu time      0.9082: real time      0.9140
    --------------------------------------------
      LOOP:  cpu time      1.0649: real time      1.0947

  free energy    TOTEN  =       -30.94901909 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0388: real time      0.0642
    LRDIIS:  cpu time      0.9472: real time      0.9529
    --------------------------------------------
      LOOP:  cpu time      0.9860: real time      1.0171

  free energy    TOTEN  =       -30.94580391 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0374: real time      0.0631
    LRDIIS:  cpu time      0.9636: real time      0.9693
    --------------------------------------------
      LOOP:  cpu time      1.0009: real time      1.0325

  free energy    TOTEN  =       -30.94576187 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0374: real time      0.0629
    LRDIIS:  cpu time      0.9782: real time      0.9840
    --------------------------------------------
      LOOP:  cpu time      1.0156: real time      1.0469

  free energy    TOTEN  =       -30.94576079 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0374: real time      0.0626
    LRDIIS:  cpu time      0.9214: real time      0.9271
    --------------------------------------------
      LOOP:  cpu time      0.9588: real time      0.9897

  free energy    TOTEN  =       -30.94576100 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1153: real time      0.1154
    LRDIAG:  cpu time      0.0358: real time      0.0358
    LRDIIS:  cpu time      1.4458: real time      1.4553
    --------------------------------------------
      LOOP:  cpu time      1.5970: real time      1.6066

  free energy    TOTEN  =       -37.88315279 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1156: real time      0.1411
    LRDIAG:  cpu time      0.0359: real time      0.0359
    LRDIIS:  cpu time      0.9269: real time      0.9327
    --------------------------------------------
      LOOP:  cpu time      1.0784: real time      1.1098

  free energy    TOTEN  =       -30.96138204 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1168: real time      0.1442
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9139: real time      0.9198
    --------------------------------------------
      LOOP:  cpu time      1.0690: real time      1.1023

  free energy    TOTEN  =       -30.93494592 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0374: real time      0.0630
    LRDIIS:  cpu time      0.9570: real time      0.9626
    --------------------------------------------
      LOOP:  cpu time      0.9943: real time      1.0256

  free energy    TOTEN  =       -30.93348860 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0375: real time      0.0633
    LRDIIS:  cpu time      0.9751: real time      0.9808
    --------------------------------------------
      LOOP:  cpu time      1.0126: real time      1.0441

  free energy    TOTEN  =       -30.93344961 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0373: real time      0.0626
    LRDIIS:  cpu time      0.9840: real time      0.9896
    --------------------------------------------
      LOOP:  cpu time      1.0212: real time      1.0522

  free energy    TOTEN  =       -30.93344793 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0373: real time      0.0629
    LRDIIS:  cpu time      0.9362: real time      0.9418
    --------------------------------------------
      LOOP:  cpu time      0.9735: real time      1.0047

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


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




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


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


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


    HAMIL1:  cpu time      0.1154: real time      0.1155
    LRDIAG:  cpu time      0.0368: real time      0.0387
    LRDIIS:  cpu time      1.4500: real time      1.4578
    --------------------------------------------
      LOOP:  cpu time      1.6022: real time      1.6122

  free energy    TOTEN  =       -37.83207985 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1160: real time      0.1416
    LRDIAG:  cpu time      0.0360: real time      0.0360
    LRDIIS:  cpu time      0.9175: real time      0.9233
    --------------------------------------------
      LOOP:  cpu time      1.0694: real time      1.1008

  free energy    TOTEN  =       -30.96127890 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1158: real time      0.1398
    LRDIAG:  cpu time      0.0354: real time      0.0355
    LRDIIS:  cpu time      0.9068: real time      0.9146
    --------------------------------------------
      LOOP:  cpu time      1.0580: real time      1.0899

  free energy    TOTEN  =       -30.93494326 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0374: real time      0.0627
    LRDIIS:  cpu time      0.9485: real time      0.9549
    --------------------------------------------
      LOOP:  cpu time      0.9859: real time      1.0176

  free energy    TOTEN  =       -30.93348845 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0427: real time      0.0801
    LRDIIS:  cpu time      0.9651: real time      0.9708
    --------------------------------------------
      LOOP:  cpu time      1.0078: real time      1.0508

  free energy    TOTEN  =       -30.93344959 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0420: real time      0.0677
    LRDIIS:  cpu time      0.9802: real time      0.9859
    --------------------------------------------
      LOOP:  cpu time      1.0221: real time      1.0536

  free energy    TOTEN  =       -30.93344791 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0395: real time      0.0654
    LRDIIS:  cpu time      0.9303: real time      0.9359
    --------------------------------------------
      LOOP:  cpu time      0.9698: real time      1.0013

  free energy    TOTEN  =       -30.93344782 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      0.0941: real time      0.0991
    HAMIL1:  cpu time      0.2360: real time      0.2399
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      1.3318: real time      1.3338
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.7369: real time      1.7482

 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 =        -1.80257288
  ---------------------------------------------------
  free energy    TOTEN  =        -1.80257288 eV

  energy without entropy =       -1.80257288


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2326: real time      0.2326
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9206: real time      0.9207
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.3168: real time      1.3171

 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 =        -1.83145309
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83145309 eV

  energy without entropy =       -1.83145309


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


   POT+DIJ:  cpu time      0.0880: real time      0.0880
    HAMIL1:  cpu time      0.2331: real time      0.2331
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9318: real time      0.9319
    LRDIAG:  cpu time      0.0355: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time      1.3272: real time      1.3275

 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 =        -1.83170228
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83170228 eV

  energy without entropy =       -1.83170228


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


   POT+DIJ:  cpu time      0.0899: real time      0.0899
    HAMIL1:  cpu time      0.2336: real time      0.2336
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9651: real time      0.9651
    LRDIAG:  cpu time      0.0354: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time      1.3629: real time      1.3631

 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 =        -1.83170392
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83170392 eV

  energy without entropy =       -1.83170392


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


   POT+DIJ:  cpu time      0.0871: real time      0.0872
    HAMIL1:  cpu time      0.2335: real time      0.2335
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9301: real time      0.9302
    LRDIAG:  cpu time      0.0354: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time      1.3249: real time      1.3253

 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 =        -1.83170394
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83170394 eV

  energy without entropy =       -1.83170394


------------------------ 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      0.0914: real time      0.0914
    HAMIL1:  cpu time      0.2333: real time      0.2370
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      1.3437: real time      1.3438
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.7432: real time      1.7474

 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 =        -1.79237298
  ---------------------------------------------------
  free energy    TOTEN  =        -1.79237298 eV

  energy without entropy =       -1.79237298


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


   POT+DIJ:  cpu time      0.0883: real time      0.0883
    HAMIL1:  cpu time      0.2326: real time      0.2327
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9218: real time      0.9218
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3173: real time      1.3176

 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      0.0894: real time      0.0894
    HAMIL1:  cpu time      0.2320: real time      0.2321
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9222: real time      0.9243
    LRDIAG:  cpu time      0.0355: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time      1.3177: real time      1.3200

 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 =        -1.82152991
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82152991 eV

  energy without entropy =       -1.82152991


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


   POT+DIJ:  cpu time      0.0875: real time      0.0875
    HAMIL1:  cpu time      0.2347: real time      0.2347
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      0.9616: real time      0.9617
    LRDIAG:  cpu time      0.0354: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time      1.3584: real time      1.3587

 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 =        -1.82153145
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82153145 eV

  energy without entropy =       -1.82153145


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2315: real time      0.2316
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.9378: real time      0.9379
    LRDIAG:  cpu time      0.0353: real time      0.0353
    --------------------------------------------
      LOOP:  cpu time      1.3329: real time      1.3332

 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 =        -1.82153146
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82153146 eV

  energy without entropy =       -1.82153146


------------------------ 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      0.0913: real time      0.0921
    HAMIL1:  cpu time      0.2331: real time      0.2359
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.3557: real time      1.3575
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.7547: real time      1.7604

 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 =        -1.79237298
  ---------------------------------------------------
  free energy    TOTEN  =        -1.79237298 eV

  energy without entropy =       -1.79237298


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


   POT+DIJ:  cpu time      0.0883: real time      0.0883
    HAMIL1:  cpu time      0.2349: real time      0.2349
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9244: real time      0.9245
    LRDIAG:  cpu time      0.0375: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time      1.3239: real time      1.3242

 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 =        -1.82129475
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82129475 eV

  energy without entropy =       -1.82129475


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


   POT+DIJ:  cpu time      0.0873: real time      0.0873
    HAMIL1:  cpu time      0.2380: real time      0.2380
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9307: real time      0.9308
    LRDIAG:  cpu time      0.0354: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time      1.3303: real time      1.3306

 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 =        -1.82152991
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82152991 eV

  energy without entropy =       -1.82152991


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


   POT+DIJ:  cpu time      0.0882: real time      0.0882
    HAMIL1:  cpu time      0.2362: real time      0.2362
    LRDIAG:  cpu time      0.0391: real time      0.0392
    LRDIIS:  cpu time      0.9595: real time      0.9596
    LRDIAG:  cpu time      0.0354: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time      1.3585: real time      1.3588

 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 =        -1.82153144
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82153144 eV

  energy without entropy =       -1.82153144


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


   POT+DIJ:  cpu time      0.0878: real time      0.0878
    HAMIL1:  cpu time      0.2362: real time      0.2362
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9446: real time      0.9446
    LRDIAG:  cpu time      0.0354: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time      1.3428: real time      1.3430

 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 =        -1.82153146
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82153146 eV

  energy without entropy =       -1.82153146


------------------------ 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)
 ------------------------------------------------------
          17.210822    -0.000000    -0.000000
          -0.000000    17.120793     0.513658
          -0.000000     0.513658    17.120793
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1


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


   POT+DIJ:  cpu time      0.0932: real time      0.0967
    HAMIL1:  cpu time      0.2378: real time      0.2378
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.3228: real time      1.3229
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.7284: real time      1.7323

 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 =        -1.80257288
  ---------------------------------------------------
  free energy    TOTEN  =        -1.80257288 eV

  energy without entropy =       -1.80257288


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


   POT+DIJ:  cpu time      0.0901: real time      0.0901
    HAMIL1:  cpu time      0.2389: real time      0.2389
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9154: real time      0.9155
    LRDIAG:  cpu time      0.0363: real time      0.0363
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3712: real time      1.3714

 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 =        -1.83145309
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83145309 eV

  energy without entropy =       -1.83145309


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


   POT+DIJ:  cpu time      0.0879: real time      0.0879
    HAMIL1:  cpu time      0.2381: real time      0.2381
    LRDIAG:  cpu time      0.0385: real time      0.0386
    LRDIIS:  cpu time      0.9208: real time      0.9209
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3725: real time      1.3728

 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   =        -0.03429147
  -V(xc)+E(xc)   XCENC  =         0.00028774
  PAW double counting   =         0.11167918       -0.11044584
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.76130359
  ---------------------------------------------------
  free energy    TOTEN  =        -1.79407397 eV

  energy without entropy =       -1.79407397


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


   POT+DIJ:  cpu time      0.0876: real time      0.0876
    HAMIL1:  cpu time      0.2392: real time      0.2413
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9310: real time      0.9311
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3839: real time      1.3862

 Broyden mixing:
  rms(total) = 0.19051E-01    rms(broyden)= 0.19051E-01
  rms(prec ) = 0.51069E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1192
  1.8297  2.4086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15835554
  -V(xc)+E(xc)   XCENC  =         0.00141391
  PAW double counting   =         0.51910176       -0.51264524
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70556825
  ---------------------------------------------------
  free energy    TOTEN  =        -1.85605336 eV

  energy without entropy =       -1.85605336


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


   POT+DIJ:  cpu time      0.0875: real time      0.0876
    HAMIL1:  cpu time      0.2390: real time      0.2390
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9257: real time      0.9260
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3782: real time      1.3788

 Broyden mixing:
  rms(total) = 0.47732E-02    rms(broyden)= 0.47732E-02
  rms(prec ) = 0.87623E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1465
  1.6065  2.4165  2.4165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18015523
  -V(xc)+E(xc)   XCENC  =         0.00171164
  PAW double counting   =         0.56546594       -0.55746659
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70877515
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87921939 eV

  energy without entropy =       -1.87921939


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


   POT+DIJ:  cpu time      0.0875: real time      0.0875
    HAMIL1:  cpu time      0.2389: real time      0.2390
    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      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4102: real time      1.4106

 Broyden mixing:
  rms(total) = 0.18753E-02    rms(broyden)= 0.18753E-02
  rms(prec ) = 0.31981E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9543
  2.6826  2.2880  1.4233  1.4233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18171586
  -V(xc)+E(xc)   XCENC  =         0.00173973
  PAW double counting   =         0.51866365       -0.51071620
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71000207
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88203075 eV

  energy without entropy =       -1.88203075


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


   POT+DIJ:  cpu time      0.0875: real time      0.0875
    HAMIL1:  cpu time      0.2387: real time      0.2387
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9488: real time      0.9488
    LRDIAG:  cpu time      0.0353: real time      0.0353
    MIXING:  cpu time      0.0013: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4009: real time      1.4011

 Broyden mixing:
  rms(total) = 0.51752E-03    rms(broyden)= 0.51752E-03
  rms(prec ) = 0.10531E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8988
  2.9040  2.4384  1.0300  1.7794  1.3423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18202984
  -V(xc)+E(xc)   XCENC  =         0.00174793
  PAW double counting   =         0.50035635       -0.49247115
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71061879
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88301550 eV

  energy without entropy =       -1.88301550


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


   POT+DIJ:  cpu time      0.0877: real time      0.0877
    HAMIL1:  cpu time      0.2383: real time      0.2383
    LRDIAG:  cpu time      0.0388: real time      0.0389
    LRDIIS:  cpu time      0.9689: real time      0.9689
    LRDIAG:  cpu time      0.0354: real time      0.0355
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4212: real time      1.4215

 Broyden mixing:
  rms(total) = 0.81615E-04    rms(broyden)= 0.81615E-04
  rms(prec ) = 0.11710E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9335
  3.0253  2.4762  0.9875  1.8977  1.8386  1.3758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18207679
  -V(xc)+E(xc)   XCENC  =         0.00174961
  PAW double counting   =         0.49350362       -0.48565403
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71081539
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88329297 eV

  energy without entropy =       -1.88329297


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


   POT+DIJ:  cpu time      0.0873: real time      0.0873
    HAMIL1:  cpu time      0.2384: real time      0.2384
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9761: real time      0.9761
    LRDIAG:  cpu time      0.0353: real time      0.0353
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4279: real time      1.4281

 Broyden mixing:
  rms(total) = 0.17540E-04    rms(broyden)= 0.17539E-04
  rms(prec ) = 0.28657E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9077
  3.1191  2.5619  2.4116  1.8085  1.4013  0.9649  1.0862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18207209
  -V(xc)+E(xc)   XCENC  =         0.00174975
  PAW double counting   =         0.49403162       -0.48617812
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71084129
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88331012 eV

  energy without entropy =       -1.88331012


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


   POT+DIJ:  cpu time      0.0878: real time      0.0878
    HAMIL1:  cpu time      0.2399: real time      0.2399
    LRDIAG:  cpu time      0.0391: real time      0.0391
    LRDIIS:  cpu time      0.7974: real time      0.7975
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2516: real time      1.2518

 Broyden mixing:
  rms(total) = 0.40731E-05    rms(broyden)= 0.40731E-05
  rms(prec ) = 0.60779E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8834
  3.0897  2.6124  2.4561  0.9941  0.9941  1.3839  1.7686  1.7686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18207408
  -V(xc)+E(xc)   XCENC  =         0.00174977
  PAW double counting   =         0.49406426       -0.48620971
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71084160
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88331135 eV

  energy without entropy =       -1.88331135


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


   POT+DIJ:  cpu time      0.0941: real time      0.0941
    HAMIL1:  cpu time      0.2535: real time      0.2536
    LRDIAG:  cpu time      0.0432: real time      0.0432
    LRDIIS:  cpu time      0.6279: real time      0.6279
    LRDIAG:  cpu time      0.0353: real time      0.0353
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1061: real time      1.1064

 Broyden mixing:
  rms(total) = 0.16353E-05    rms(broyden)= 0.16353E-05
  rms(prec ) = 0.24899E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8840
  3.1341  2.6709  2.4488  2.4488  1.8003  1.4132  0.9830  1.0167  1.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18207409
  -V(xc)+E(xc)   XCENC  =         0.00174976
  PAW double counting   =         0.49400360       -0.48614892
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71084044
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88331009 eV

  energy without entropy =       -1.88331009


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2376: real time      0.2376
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.5615: real time      0.5616
    LRDIAG:  cpu time      0.0353: real time      0.0353
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0141: real time      1.0143

 Broyden mixing:
  rms(total) = 0.24003E-06    rms(broyden)= 0.24003E-06
  rms(prec ) = 0.36159E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8484
  3.0929  2.6186  2.5527  2.2692  1.8189  1.6601  1.4071  0.9808  1.0421  1.0421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18207421
  -V(xc)+E(xc)   XCENC  =         0.00174977
  PAW double counting   =         0.49396304       -0.48610839
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.71084095
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88331075 eV

  energy without entropy =       -1.88331075


------------------------ 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      0.0010: real time      0.0010
    FORNL :  cpu time      0.0201: real time      0.0201
    STRESS:  cpu time      0.2920: real time      0.2920
    FORCOR:  cpu time      0.0199: real time      0.0199
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0010: real time      0.0010
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.2933: real time      0.2933
    FORCOR:  cpu time      0.0201: real time      0.0201
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2024: real time      0.2024

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.00118  0.00644  0.00768           ( -0.00000  0.00001  0.00001)
     0.00644 -0.00220  0.00485           (  0.00001 -0.00000  0.00000)
     0.00768  0.00485  0.00285           (  0.00001  0.00000  0.00001)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00046  0.00252  0.00301
     0.00252 -0.00086  0.00190
     0.00301  0.00190  0.00112


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      5.44893      2.73446      2.73446    -0.33872 -0.00189 -0.00140 (  0.22863  4.00000)
      1.38723      1.36723      1.36723    -0.33620  0.00189  0.00141 (  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      0.0908: real time      0.0957
    HAMIL1:  cpu time      0.2367: real time      0.2367
    LRDIAG:  cpu time      0.0387: real time      0.0388
    LRDIIS:  cpu time      1.3342: real time      1.3343
    LRDIAG:  cpu time      0.0400: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time      1.7406: real time      1.7459

 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 =        -1.79237298
  ---------------------------------------------------
  free energy    TOTEN  =        -1.79237298 eV

  energy without entropy =       -1.79237298


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


   POT+DIJ:  cpu time      0.0902: real time      0.0902
    HAMIL1:  cpu time      0.2399: real time      0.2399
    LRDIAG:  cpu time      0.0390: real time      0.0391
    LRDIIS:  cpu time      0.9181: real time      0.9182
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3750: real time      1.3753

 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      0.0869: real time      0.0869
    HAMIL1:  cpu time      0.2403: real time      0.2403
    LRDIAG:  cpu time      0.0393: real time      0.0393
    LRDIIS:  cpu time      0.9133: real time      0.9134
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3668: real time      1.3671

 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=   2.2298
  2.2298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03369249
  -V(xc)+E(xc)   XCENC  =         0.00028471
  PAW double counting   =         0.10028420       -0.09903979
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.75316774
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78533110 eV

  energy without entropy =       -1.78533110


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


   POT+DIJ:  cpu time      0.0868: real time      0.0868
    HAMIL1:  cpu time      0.2388: real time      0.2388
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9168: real time      0.9169
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3682: real time      1.3685

 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=   2.2173
  1.9740  2.4606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15884675
  -V(xc)+E(xc)   XCENC  =         0.00142461
  PAW double counting   =         0.42667509       -0.42011174
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69756483
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84842362 eV

  energy without entropy =       -1.84842362


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


   POT+DIJ:  cpu time      0.0867: real time      0.0867
    HAMIL1:  cpu time      0.2394: real time      0.2394
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9213: real time      0.9213
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3734: real time      1.3737

 Broyden mixing:
  rms(total) = 0.41935E-02    rms(broyden)= 0.41935E-02
  rms(prec ) = 0.67769E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4422
  2.7572  2.7572  1.8121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17992271
  -V(xc)+E(xc)   XCENC  =         0.00172178
  PAW double counting   =         0.40370225       -0.39561603
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70161017
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87172487 eV

  energy without entropy =       -1.87172487


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


   POT+DIJ:  cpu time      0.0875: real time      0.0875
    HAMIL1:  cpu time      0.2387: real time      0.2387
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9764: real time      0.9765
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4286: real time      1.4289

 Broyden mixing:
  rms(total) = 0.16986E-02    rms(broyden)= 0.16986E-02
  rms(prec ) = 0.28950E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0423
  0.9552  2.9595  2.4619  1.7925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18045248
  -V(xc)+E(xc)   XCENC  =         0.00173304
  PAW double counting   =         0.37168685       -0.36375035
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70243835
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87322129 eV

  energy without entropy =       -1.87322129


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


   POT+DIJ:  cpu time      0.0867: real time      0.0867
    HAMIL1:  cpu time      0.2380: real time      0.2381
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9403: real time      0.9404
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3910: real time      1.3913

 Broyden mixing:
  rms(total) = 0.21659E-03    rms(broyden)= 0.21659E-03
  rms(prec ) = 0.26351E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0045
  2.8687  1.0408  2.3919  1.9919  1.7292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18076528
  -V(xc)+E(xc)   XCENC  =         0.00174219
  PAW double counting   =         0.35099114       -0.34314697
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70320630
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87438522 eV

  energy without entropy =       -1.87438522


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


   POT+DIJ:  cpu time      0.0867: real time      0.0868
    HAMIL1:  cpu time      0.2388: real time      0.2388
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.0155: real time      1.0172
    LRDIAG:  cpu time      0.0482: real time      0.0482
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4814: real time      1.4834

 Broyden mixing:
  rms(total) = 0.64671E-04    rms(broyden)= 0.64671E-04
  rms(prec ) = 0.13077E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9612
  3.1168  2.5363  2.3001  1.8095  1.0023  1.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18079717
  -V(xc)+E(xc)   XCENC  =         0.00174235
  PAW double counting   =         0.35340154       -0.34554239
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70318302
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87437870 eV

  energy without entropy =       -1.87437870


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2479: real time      0.2479
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9447: real time      0.9448
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4076: real time      1.4078

 Broyden mixing:
  rms(total) = 0.12019E-04    rms(broyden)= 0.12019E-04
  rms(prec ) = 0.19313E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9953
  3.1323  2.6735  2.5045  0.9943  0.9943  1.8340  1.8340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18077396
  -V(xc)+E(xc)   XCENC  =         0.00174244
  PAW double counting   =         0.35269822       -0.34484170
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70322926
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87440426 eV

  energy without entropy =       -1.87440426


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


   POT+DIJ:  cpu time      0.0868: real time      0.0868
    HAMIL1:  cpu time      0.2394: real time      0.2395
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.7937: real time      0.7937
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2461: real time      1.2464

 Broyden mixing:
  rms(total) = 0.49915E-05    rms(broyden)= 0.49915E-05
  rms(prec ) = 0.53759E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8971
  3.1082  2.5916  2.4350  2.1390  1.8058  0.9894  0.9894  1.1188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18077769
  -V(xc)+E(xc)   XCENC  =         0.00174247
  PAW double counting   =         0.35280660       -0.34494835
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70322773
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87440470 eV

  energy without entropy =       -1.87440470


------------------------ 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      0.0010: real time      0.0010
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.2919: real time      0.2920
    FORCOR:  cpu time      0.0199: real time      0.0199
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0010: real time      0.0010
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.2926: real time      0.2926
    FORCOR:  cpu time      0.0198: real time      0.0198
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2023: real time      0.2023

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00022  0.00648  0.00535           ( -0.00000  0.00000  0.00000)
     0.00648 -0.00137  0.00661           (  0.00000 -0.00000  0.00001)
     0.00535  0.00661  0.00095           (  0.00000  0.00001  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00009  0.00254  0.00210
     0.00254 -0.00054  0.00259
     0.00210  0.00259  0.00037


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      5.44893      2.73446      2.73446    -0.00160 -0.33747 -0.00925 (  0.22863  4.00000)
      1.38723      1.36723      1.36723     0.00160 -0.33509 -0.00643 (  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      0.0916: real time      0.0951
    HAMIL1:  cpu time      0.2519: real time      0.2519
    LRDIAG:  cpu time      0.0436: real time      0.0436
    LRDIIS:  cpu time      1.3395: real time      1.3396
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.7627: real time      1.7665

 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 =        -1.79237298
  ---------------------------------------------------
  free energy    TOTEN  =        -1.79237298 eV

  energy without entropy =       -1.79237298


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


   POT+DIJ:  cpu time      0.0893: real time      0.0894
    HAMIL1:  cpu time      0.2401: real time      0.2402
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9182: real time      0.9200
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3742: real time      1.3762

 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 =        -1.82129475
  ---------------------------------------------------
  free energy    TOTEN  =        -1.82129475 eV

  energy without entropy =       -1.82129475


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


   POT+DIJ:  cpu time      0.0886: real time      0.0886
    HAMIL1:  cpu time      0.2419: real time      0.2419
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9139: real time      0.9143
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3705: real time      1.3710

 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   =        -0.03369246
  -V(xc)+E(xc)   XCENC  =         0.00028471
  PAW double counting   =         0.10028422       -0.09903982
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.75316774
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78533109 eV

  energy without entropy =       -1.78533109


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


   POT+DIJ:  cpu time      0.0871: real time      0.0871
    HAMIL1:  cpu time      0.2395: real time      0.2396
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9187: real time      0.9187
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3714: real time      1.3717

 Broyden mixing:
  rms(total) = 0.18132E-01    rms(broyden)= 0.18132E-01
  rms(prec ) = 0.49150E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2174
  1.9741  2.4607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15884708
  -V(xc)+E(xc)   XCENC  =         0.00142462
  PAW double counting   =         0.42667619       -0.42011285
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69756465
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84842377 eV

  energy without entropy =       -1.84842377


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


   POT+DIJ:  cpu time      0.0871: real time      0.0871
    HAMIL1:  cpu time      0.2408: real time      0.2408
    LRDIAG:  cpu time      0.0508: real time      0.0508
    LRDIIS:  cpu time      0.9287: real time      0.9288
    LRDIAG:  cpu time      0.0356: real time      0.0356
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3950: real time      1.3952

 Broyden mixing:
  rms(total) = 0.41929E-02    rms(broyden)= 0.41929E-02
  rms(prec ) = 0.67761E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4424
  2.7575  2.7575  1.8122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17992268
  -V(xc)+E(xc)   XCENC  =         0.00172179
  PAW double counting   =         0.40369813       -0.39561191
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70161039
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87172507 eV

  energy without entropy =       -1.87172507


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


   POT+DIJ:  cpu time      0.0884: real time      0.0885
    HAMIL1:  cpu time      0.2408: real time      0.2408
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9778: real time      0.9780
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4335

 Broyden mixing:
  rms(total) = 0.16993E-02    rms(broyden)= 0.16993E-02
  rms(prec ) = 0.28952E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0425
  0.9558  2.9596  2.4620  1.7925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18045260
  -V(xc)+E(xc)   XCENC  =         0.00173304
  PAW double counting   =         0.37168758       -0.36375106
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70243842
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87322147 eV

  energy without entropy =       -1.87322147


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


   POT+DIJ:  cpu time      0.0872: real time      0.0872
    HAMIL1:  cpu time      0.2403: real time      0.2403
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9386: real time      0.9386
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3921: real time      1.3924

 Broyden mixing:
  rms(total) = 0.21800E-03    rms(broyden)= 0.21800E-03
  rms(prec ) = 0.26447E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0045
  2.8676  1.0423  2.3896  1.9946  1.7287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18076516
  -V(xc)+E(xc)   XCENC  =         0.00174219
  PAW double counting   =         0.35097785       -0.34313372
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70320644
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87438528 eV

  energy without entropy =       -1.87438528


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


   POT+DIJ:  cpu time      0.0868: real time      0.0868
    HAMIL1:  cpu time      0.2388: real time      0.2389
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      1.0140: real time      1.0141
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4657: real time      1.4660

 Broyden mixing:
  rms(total) = 0.65425E-04    rms(broyden)= 0.65425E-04
  rms(prec ) = 0.13158E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9609
  3.1164  2.5364  2.2988  1.8096  1.0022  1.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18079761
  -V(xc)+E(xc)   XCENC  =         0.00174235
  PAW double counting   =         0.35341192       -0.34555269
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70318275
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87437878 eV

  energy without entropy =       -1.87437878


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


   POT+DIJ:  cpu time      0.0874: real time      0.0874
    HAMIL1:  cpu time      0.2400: real time      0.2400
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9466: real time      0.9467
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4000: real time      1.4003

 Broyden mixing:
  rms(total) = 0.11915E-04    rms(broyden)= 0.11915E-04
  rms(prec ) = 0.19263E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9955
  3.1321  2.6730  2.5046  0.9944  0.9944  1.8434  1.8265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18077402
  -V(xc)+E(xc)   XCENC  =         0.00174244
  PAW double counting   =         0.35270141       -0.34484489
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70322917
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87440424 eV

  energy without entropy =       -1.87440424


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


   POT+DIJ:  cpu time      0.0877: real time      0.0877
    HAMIL1:  cpu time      0.2404: real time      0.2404
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.7959: real time      0.7960
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2503: real time      1.2505

 Broyden mixing:
  rms(total) = 0.50125E-05    rms(broyden)= 0.50125E-05
  rms(prec ) = 0.53909E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8977
  3.1075  2.5913  2.4346  2.1417  1.8058  0.9895  0.9895  1.1220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18077774
  -V(xc)+E(xc)   XCENC  =         0.00174247
  PAW double counting   =         0.35280731       -0.34494907
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.70322770
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87440472 eV

  energy without entropy =       -1.87440472


------------------------ 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      0.0010: real time      0.0010
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.2926: real time      0.2927
    FORCOR:  cpu time      0.0199: real time      0.0199
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0010: real time      0.0010
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.2960: real time      0.2961
    FORCOR:  cpu time      0.0236: real time      0.0236
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2144: real time      0.2144

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
     0.00119  0.00745  0.00528           (  0.00000  0.00000  0.00000)
     0.00745  0.00227  0.00506           (  0.00000  0.00000  0.00000)
     0.00528  0.00506 -0.00491           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.00047  0.00292  0.00207
     0.00292  0.00089  0.00198
     0.00207  0.00198 -0.00192


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      5.44893      2.73446      2.73446    -0.00121 -0.00908 -0.33818 (  0.22863  4.00000)
      1.38723      1.36723      1.36723     0.00121 -0.00660 -0.33438 (  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)
 ------------------------------------------------------
          16.558562     0.000000     0.000000
           0.000000    16.484060     0.524086
           0.000000     0.524086    16.484060
 ------------------------------------------------------



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




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.558562     0.000000     0.000000
           0.000000    16.484060     0.524086
           0.000000     0.524086    16.484060
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00118    -0.00220     0.00285     0.00644     0.00485     0.00768
  y    -0.00022    -0.00137     0.00095     0.00648     0.00661     0.00535
  z     0.00119     0.00227    -0.00491     0.00745     0.00506     0.00528

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00046    -0.00086     0.00112     0.00252     0.00190     0.00301
  y    -0.00009    -0.00054     0.00037     0.00254     0.00259     0.00210
  z     0.00047     0.00089    -0.00192     0.00292     0.00198     0.00207
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -0.00126    -0.00189    -0.00140
    2    -0.00160    -0.00119    -0.00141
    3    -0.00121    -0.00124    -0.00190
 ion    2
    1     0.00126     0.00189     0.00140
    2     0.00160     0.00119     0.00141
    3     0.00121     0.00124     0.00190


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


     LOOP+:  cpu time    108.1440: real time    109.1597
    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):      108.505
                            User time (sec):      107.966
                          System time (sec):        0.538
                         Elapsed time (sec):      110.231
  
                   Maximum memory used (kb):      250192.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       146386
                          Major page faults:            0
                 Voluntary context switches:         1393
