 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.25  11:20:14
 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  0.002  0.998  0.998-   2 2.36   2 2.36   2 2.38   2 2.38
   2  0.248  0.252  0.252-   1 2.36   1 2.36   1 2.38   1 2.38
 

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)
     0.001828513  0.998171487  0.998171487
     0.248171487  0.251828513  0.251828513

  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) 
   0.00182851  0.99817149  0.99817149
   0.24817149  0.25182851  0.25182851
 
 position of ions in cartesian coordinates  (Angst):
   5.45892591  2.73446296  2.73446296
   1.37723148  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         5353 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0006: real time      0.0006


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




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


    POTLOK:  cpu time      0.0244: real time      0.0259
    SETDIJ:  cpu time      0.0241: real time      0.0246
     EDDAV:  cpu time      0.9180: real time      0.9181
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.9675: real time      0.9697

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.6410485E+01  (-0.3091929E+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  =      -226.93196993
  -Hartree energ DENC   =       -11.32599294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68554861
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00109484
  eigenvalues    EBANDS =        18.74276612
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.41048462 eV

  energy without entropy =        6.41157946  energy(sigma->0) =        6.41103204


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




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


     EDDAV:  cpu time      1.1436: real time      1.1883
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1439: real time      1.1886

 eigenvalue-minimisations  :  4904
 total energy-change (2. order) :-0.1690630E+02  (-0.1608256E+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  =      -226.93196993
  -Hartree energ DENC   =       -11.32599294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68554861
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.83537198
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.49581468 eV

  energy without entropy =      -10.49581468  energy(sigma->0) =      -10.49581468


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




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


     EDDAV:  cpu time      1.0890: real time      1.0892
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0893: real time      1.0896

 eigenvalue-minimisations  :  4640
 total energy-change (2. order) :-0.4969619E+00  (-0.4962587E+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  =      -226.93196993
  -Hartree energ DENC   =       -11.32599294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68554861
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33841011
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99277655 eV

  energy without entropy =      -10.99277655  energy(sigma->0) =      -10.99277655


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




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


     EDDAV:  cpu time      1.0814: real time      1.0839
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0817: real time      1.0842

 eigenvalue-minimisations  :  4520
 total energy-change (2. order) :-0.2908227E-02  (-0.2908110E-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  =      -226.93196993
  -Hartree energ DENC   =       -11.32599294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68554861
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33550188
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99568478 eV

  energy without entropy =      -10.99568478  energy(sigma->0) =      -10.99568478


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




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


     EDDAV:  cpu time      1.0942: 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      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1234: real time      1.1247

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.2563604E-04  (-0.2563583E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4688066 magnetization 

 Broyden mixing:
  rms(total) = 0.47658E+00    rms(broyden)= 0.47658E+00
  rms(prec ) = 0.93794E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -11.32599294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68554861
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33547625
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99571041 eV

  energy without entropy =      -10.99571041  energy(sigma->0) =      -10.99571041


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




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


    POTLOK:  cpu time      0.0240: real time      0.0241
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      1.0575: real time      1.0577
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0273: real time      0.0273
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1350: real time      1.1353

 eigenvalue-minimisations  :  4592
 total energy-change (2. order) : 0.1186062E+00  (-0.5351396E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4633777 magnetization 

 Broyden mixing:
  rms(total) = 0.28947E+00    rms(broyden)= 0.28947E+00
  rms(prec ) = 0.55780E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5394
  2.5394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -12.80747441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45351370
  PAW double counting   =       371.34359231     -336.26022363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.80672404
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87710417 eV

  energy without entropy =      -10.87710417  energy(sigma->0) =      -10.87710417


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




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


    POTLOK:  cpu time      0.0239: real time      0.0240
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      1.1013: real time      1.1015
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0261: real time      0.0261
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1775: real time      1.1778

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.5500535E-01  (-0.1095917E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4564534 magnetization 

 Broyden mixing:
  rms(total) = 0.16474E-01    rms(broyden)= 0.16474E-01
  rms(prec ) = 0.39750E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0407
  1.6836  2.3978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.24208252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06428090
  PAW double counting   =       828.79224456     -793.84293029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.04115909
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82209882 eV

  energy without entropy =      -10.82209882  energy(sigma->0) =      -10.82209882


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




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


    POTLOK:  cpu time      0.0230: real time      0.0231
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      0.9649: real time      0.9695
       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      1.0400: real time      1.0447

 eigenvalue-minimisations  :  4072
 total energy-change (2. order) :-0.1401406E-02  (-0.5425267E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4571069 magnetization 

 Broyden mixing:
  rms(total) = 0.87717E-02    rms(broyden)= 0.87717E-02
  rms(prec ) = 0.15007E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2174
  2.9810  1.8356  1.8356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.17289087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06440553
  PAW double counting   =       832.14911478     -797.17259941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.94348956
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82350023 eV

  energy without entropy =      -10.82350023  energy(sigma->0) =      -10.82350023


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




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


    POTLOK:  cpu time      0.0232: real time      0.0233
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0721: real time      1.0723
       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      1.1474: real time      1.1477

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.2232207E-03  (-0.1756762E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572366 magnetization 

 Broyden mixing:
  rms(total) = 0.61159E-02    rms(broyden)= 0.61159E-02
  rms(prec ) = 0.72087E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0699
  2.7884  2.3267  2.3267  0.8377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.22666479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05377400
  PAW double counting   =       841.33556783     -806.35606124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98341751
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82372345 eV

  energy without entropy =      -10.82372345  energy(sigma->0) =      -10.82372345


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




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


    POTLOK:  cpu time      0.0231: real time      0.0232
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      0.9963: real time      0.9965
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0259: real time      0.0259
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0715: real time      1.0717

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) :-0.2073279E-04  (-0.1194661E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4571993 magnetization 

 Broyden mixing:
  rms(total) = 0.80426E-03    rms(broyden)= 0.80426E-03
  rms(prec ) = 0.15506E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9369
  2.9815  2.5264  2.1000  0.9892  1.0876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.23311143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05387481
  PAW double counting   =       833.72306771     -798.74422954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99061265
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82374418 eV

  energy without entropy =      -10.82374418  energy(sigma->0) =      -10.82374418


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




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


    POTLOK:  cpu time      0.0238: real time      0.0239
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      1.0448: real time      1.0449
       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      1.1217: real time      1.1219

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.2944823E-05  (-0.4532918E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572249 magnetization 

 Broyden mixing:
  rms(total) = 0.52308E-03    rms(broyden)= 0.52308E-03
  rms(prec ) = 0.63655E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1776
  3.0788  3.0788  2.7165  2.2573  1.0260  0.9079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.23252170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05383913
  PAW double counting   =       832.57672545     -797.59691876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98901578
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82374713 eV

  energy without entropy =      -10.82374713  energy(sigma->0) =      -10.82374713


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




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


    POTLOK:  cpu time      0.0227: real time      0.0228
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      1.0133: real time      1.0135
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0610: real time      1.0612

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) :-0.1362364E-06  (-0.4440155E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.23359027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05399295
  PAW double counting   =       832.01674752     -797.03698809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99028529
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82374726 eV

  energy without entropy =      -10.82374726  energy(sigma->0) =      -10.82374726


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4726       2 -83.4727
 
 
 
 E-fermi :   5.9257     XC(G=0):  -9.3221     alpha+bet :-11.7304

 val. band max:        5.7186325326   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.3226339014   @ k =   0.0000   0.5000   0.5000
 fundamental gap:      0.6040013689
 Fermi energy:         5.9257236978

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1930      2.00000
      2       5.5273      2.00000
      3       5.6239      2.00000
      4       5.7186      2.00000
      5       8.1194      0.00000
      6       8.1749      0.00000
      7       8.2333      0.00000
      8       8.7557      0.00000
      9      13.3274      0.00000
     10      13.3299      0.00000
     11      13.4984      0.00000
     12      16.7346      0.00000
     13      16.8001      0.00000
     14      16.8652      0.00000
     15      20.8955      0.00000
     16      28.4195      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8396      2.00000
      2       3.2954      2.00000
      3       5.1055      2.00000
      4       5.2167      2.00000
      5       7.8848      0.00000
      6       8.7692      0.00000
      7       8.8541      0.00000
      8      10.9144      0.00000
      9      12.7125      0.00000
     10      12.7278      0.00000
     11      14.6273      0.00000
     12      16.1592      0.00000
     13      18.6216      0.00000
     14      18.6971      0.00000
     15      22.8028      0.00000
     16      25.3519      0.00000

 k-point     3 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.8371      2.00000
      2       3.2211      2.00000
      3       5.1495      2.00000
      4       5.2568      2.00000
      5       7.9270      0.00000
      6       8.7712      0.00000
      7       8.8539      0.00000
      8      10.8864      0.00000
      9      12.6818      0.00000
     10      12.6940      0.00000
     11      14.6164      0.00000
     12      16.2431      0.00000
     13      18.5976      0.00000
     14      18.6741      0.00000
     15      22.8323      0.00000
     16      25.2966      0.00000

 k-point     4 :       0.0000    0.0000    0.1667
  band No.  band energies     occupation 
      1      -5.8371      2.00000
      2       3.2211      2.00000
      3       5.1495      2.00000
      4       5.2568      2.00000
      5       7.9270      0.00000
      6       8.7712      0.00000
      7       8.8539      0.00000
      8      10.8864      0.00000
      9      12.6818      0.00000
     10      12.6940      0.00000
     11      14.6164      0.00000
     12      16.2431      0.00000
     13      18.5976      0.00000
     14      18.6741      0.00000
     15      22.8323      0.00000
     16      25.2962      0.00000

 k-point     5 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.8396      2.00000
      2       3.2954      2.00000
      3       5.1055      2.00000
      4       5.2167      2.00000
      5       7.8848      0.00000
      6       8.7692      0.00000
      7       8.8541      0.00000
      8      10.9144      0.00000
      9      12.7125      0.00000
     10      12.7278      0.00000
     11      14.6273      0.00000
     12      16.1592      0.00000
     13      18.6216      0.00000
     14      18.6971      0.00000
     15      22.8028      0.00000
     16      25.3522      0.00000

 k-point     6 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8503      2.00000
      2       0.3873      2.00000
      3       4.5751      2.00000
      4       4.6782      2.00000
      5       7.2975      0.00000
      6       9.0466      0.00000
      7       9.1637      0.00000
      8      13.3946      0.00000
      9      13.5802      0.00000
     10      13.6286      0.00000
     11      14.6196      0.00000
     12      19.0286      0.00000
     13      20.0772      0.00000
     14      20.1012      0.00000
     15      22.2016      0.00000
     16      23.1527      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8356      2.00000
      2       0.3170      2.00000
      3       4.6033      2.00000
      4       4.7034      2.00000
      5       7.3292      0.00000
      6       9.0820      0.00000
      7       9.1993      0.00000
      8      13.4055      0.00000
      9      13.5269      0.00000
     10      13.5674      0.00000
     11      14.5840      0.00000
     12      19.0712      0.00000
     13      20.0665      0.00000
     14      20.0923      0.00000
     15      22.2162      0.00000
     16      23.0848      0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.8356      2.00000
      2       0.3170      2.00000
      3       4.6033      2.00000
      4       4.7034      2.00000
      5       7.3292      0.00000
      6       9.0820      0.00000
      7       9.1993      0.00000
      8      13.4055      0.00000
      9      13.5269      0.00000
     10      13.5674      0.00000
     11      14.5840      0.00000
     12      19.0712      0.00000
     13      20.0665      0.00000
     14      20.0923      0.00000
     15      22.2162      0.00000
     16      23.0794      0.00000

 k-point     9 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.8503      2.00000
      2       0.3873      2.00000
      3       4.5751      2.00000
      4       4.6782      2.00000
      5       7.2975      0.00000
      6       9.0466      0.00000
      7       9.1637      0.00000
      8      13.3946      0.00000
      9      13.5802      0.00000
     10      13.6286      0.00000
     11      14.6196      0.00000
     12      19.0286      0.00000
     13      20.0772      0.00000
     14      20.1012      0.00000
     15      22.2016      0.00000
     16      23.1488      0.00000

 k-point    10 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9369      2.00000
      2      -1.1983      2.00000
      3       4.3814      2.00000
      4       4.4840      2.00000
      5       7.0731      0.00000
      6       8.8902      0.00000
      7       9.0105      0.00000
      8      13.3043      0.00000
      9      16.1571      0.00000
     10      16.1617      0.00000
     11      16.7878      0.00000
     12      16.8787      0.00000
     13      16.8918      0.00000
     14      18.3018      0.00000
     15      24.7688      0.00000
     16      25.3377      0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8912      2.00000
      2      -1.2961      2.00000
      3       4.4054      2.00000
      4       4.5054      2.00000
      5       7.1020      0.00000
      6       8.9262      0.00000
      7       9.0471      0.00000
      8      13.3389      0.00000
      9      16.0702      0.00000
     10      16.0705      0.00000
     11      16.7297      0.00000
     12      16.7888      0.00000
     13      16.8906      0.00000
     14      18.4222      0.00000
     15      24.7547      0.00000
     16      25.3966      0.00000

 k-point    12 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8912      2.00000
      2      -1.2961      2.00000
      3       4.4054      2.00000
      4       4.5054      2.00000
      5       7.1020      0.00000
      6       8.9262      0.00000
      7       9.0471      0.00000
      8      13.3389      0.00000
      9      16.0702      0.00000
     10      16.0705      0.00000
     11      16.7297      0.00000
     12      16.7888      0.00000
     13      16.8906      0.00000
     14      18.4222      0.00000
     15      24.7547      0.00000
     16      25.3966      0.00000

 k-point    13 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.9369      2.00000
      2      -1.1983      2.00000
      3       4.3814      2.00000
      4       4.4840      2.00000
      5       7.0731      0.00000
      6       8.8902      0.00000
      7       9.0105      0.00000
      8      13.3043      0.00000
      9      16.1571      0.00000
     10      16.1617      0.00000
     11      16.7878      0.00000
     12      16.8787      0.00000
     13      16.8918      0.00000
     14      18.3018      0.00000
     15      24.7688      0.00000
     16      25.3377      0.00000

 k-point    14 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.7175      2.00000
      2       3.5624      2.00000
      3       4.4577      2.00000
      4       4.4631      2.00000
      5       7.3334      0.00000
      6       9.8290      0.00000
      7       9.9223      0.00000
      8       9.9234      0.00000
      9      12.1312      0.00000
     10      13.8592      0.00000
     11      15.2721      0.00000
     12      17.6176      0.00000
     13      17.6213      0.00000
     14      18.1990      0.00000
     15      23.8517      0.00000
     16      24.8772      0.00000

 k-point    15 :       0.0000    0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.7175      2.00000
      2       3.5694      2.00000
      3       4.4031      2.00000
      4       4.5095      2.00000
      5       7.3330      0.00000
      6       9.8332      0.00000
      7       9.9085      0.00000
      8       9.9375      0.00000
      9      12.1293      0.00000
     10      13.8573      0.00000
     11      15.2734      0.00000
     12      17.5533      0.00000
     13      17.6889      0.00000
     14      18.1955      0.00000
     15      23.8516      0.00000
     16      24.8673      0.00000

 k-point    16 :       0.1667    0.0000    0.1667
  band No.  band energies     occupation 
      1      -5.7175      2.00000
      2       3.5624      2.00000
      3       4.4577      2.00000
      4       4.4631      2.00000
      5       7.3334      0.00000
      6       9.8290      0.00000
      7       9.9223      0.00000
      8       9.9234      0.00000
      9      12.1312      0.00000
     10      13.8592      0.00000
     11      15.2721      0.00000
     12      17.6176      0.00000
     13      17.6213      0.00000
     14      18.1990      0.00000
     15      23.8517      0.00000
     16      24.8764      0.00000

 k-point    17 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9221      2.00000
      2       1.2603      2.00000
      3       3.6106      2.00000
      4       3.9213      2.00000
      5       7.5881      0.00000
      6       9.6570      0.00000
      7      10.0871      0.00000
      8      10.6184      0.00000
      9      14.6002      0.00000
     10      14.7014      0.00000
     11      15.9696      0.00000
     12      18.3401      0.00000
     13      19.2193      0.00000
     14      20.7458      0.00000
     15      21.5458      0.00000
     16      22.5131      0.00000

 k-point    18 :       0.0000    0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.9155      2.00000
      2       1.2035      2.00000
      3       3.6269      2.00000
      4       3.9584      2.00000
      5       7.6226      0.00000
      6       9.6152      0.00000
      7      10.1144      0.00000
      8      10.6387      0.00000
      9      14.5758      0.00000
     10      14.6428      0.00000
     11      15.9868      0.00000
     12      18.3810      0.00000
     13      19.2033      0.00000
     14      20.7753      0.00000
     15      21.4789      0.00000
     16      22.4730      0.00000

 k-point    19 :       0.1667    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.9131      2.00000
      2       1.1773      2.00000
      3       3.7056      2.00000
      4       3.9133      2.00000
      5       7.5883      0.00000
      6       9.5962      0.00000
      7      10.1536      0.00000
      8      10.6934      0.00000
      9      14.5416      0.00000
     10      14.6130      0.00000
     11      15.9554      0.00000
     12      18.4059      0.00000
     13      19.2452      0.00000
     14      20.7651      0.00000
     15      21.4643      0.00000
     16      22.4303      0.00000

 k-point    20 :       0.1667    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9131      2.00000
      2       1.1773      2.00000
      3       3.7056      2.00000
      4       3.9133      2.00000
      5       7.5883      0.00000
      6       9.5962      0.00000
      7      10.1536      0.00000
      8      10.6934      0.00000
      9      14.5416      0.00000
     10      14.6130      0.00000
     11      15.9554      0.00000
     12      18.4059      0.00000
     13      19.2452      0.00000
     14      20.7651      0.00000
     15      21.4643      0.00000
     16      22.4303      0.00000

 k-point    21 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -4.9221      2.00000
      2       1.2603      2.00000
      3       3.6106      2.00000
      4       3.9213      2.00000
      5       7.5881      0.00000
      6       9.6570      0.00000
      7      10.0871      0.00000
      8      10.6184      0.00000
      9      14.6002      0.00000
     10      14.7014      0.00000
     11      15.9696      0.00000
     12      18.3401      0.00000
     13      19.2193      0.00000
     14      20.7458      0.00000
     15      21.5458      0.00000
     16      22.5131      0.00000

 k-point    22 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9131      2.00000
      2       1.1773      2.00000
      3       3.7056      2.00000
      4       3.9133      2.00000
      5       7.5883      0.00000
      6       9.5962      0.00000
      7      10.1536      0.00000
      8      10.6934      0.00000
      9      14.5416      0.00000
     10      14.6130      0.00000
     11      15.9554      0.00000
     12      18.4059      0.00000
     13      19.2452      0.00000
     14      20.7651      0.00000
     15      21.4643      0.00000
     16      22.4303      0.00000

 k-point    23 :       0.1667   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9199      2.00000
      2       1.2355      2.00000
      3       3.6963      2.00000
      4       3.8665      2.00000
      5       7.5533      0.00000
      6       9.6371      0.00000
      7      10.1339      0.00000
      8      10.6693      0.00000
      9      14.5831      0.00000
     10      14.6506      0.00000
     11      15.9404      0.00000
     12      18.3661      0.00000
     13      19.2612      0.00000
     14      20.7355      0.00000
     15      21.5302      0.00000
     16      22.4715      0.00000

 k-point    24 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.9221      2.00000
      2       1.2603      2.00000
      3       3.6106      2.00000
      4       3.9213      2.00000
      5       7.5881      0.00000
      6       9.6570      0.00000
      7      10.0871      0.00000
      8      10.6184      0.00000
      9      14.6002      0.00000
     10      14.7014      0.00000
     11      15.9696      0.00000
     12      18.3401      0.00000
     13      19.2193      0.00000
     14      20.7458      0.00000
     15      21.5458      0.00000
     16      22.5131      0.00000

 k-point    25 :       0.0000    0.1667    0.3333
  band No.  band energies     occupation 
      1      -4.9155      2.00000
      2       1.2035      2.00000
      3       3.6269      2.00000
      4       3.9584      2.00000
      5       7.6226      0.00000
      6       9.6152      0.00000
      7      10.1144      0.00000
      8      10.6387      0.00000
      9      14.5758      0.00000
     10      14.6428      0.00000
     11      15.9868      0.00000
     12      18.3810      0.00000
     13      19.2033      0.00000
     14      20.7753      0.00000
     15      21.4789      0.00000
     16      22.4730      0.00000

 k-point    26 :      -0.1667    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9131      2.00000
      2       1.1773      2.00000
      3       3.7056      2.00000
      4       3.9133      2.00000
      5       7.5883      0.00000
      6       9.5962      0.00000
      7      10.1536      0.00000
      8      10.6934      0.00000
      9      14.5416      0.00000
     10      14.6130      0.00000
     11      15.9554      0.00000
     12      18.4059      0.00000
     13      19.2452      0.00000
     14      20.7651      0.00000
     15      21.4643      0.00000
     16      22.4303      0.00000

 k-point    27 :       0.1667    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.9199      2.00000
      2       1.2355      2.00000
      3       3.6963      2.00000
      4       3.8665      2.00000
      5       7.5533      0.00000
      6       9.6371      0.00000
      7      10.1339      0.00000
      8      10.6693      0.00000
      9      14.5831      0.00000
     10      14.6506      0.00000
     11      15.9404      0.00000
     12      18.3661      0.00000
     13      19.2612      0.00000
     14      20.7355      0.00000
     15      21.5302      0.00000
     16      22.4715      0.00000

 k-point    28 :       0.3333    0.0000    0.1667
  band No.  band energies     occupation 
      1      -4.9221      2.00000
      2       1.2603      2.00000
      3       3.6106      2.00000
      4       3.9213      2.00000
      5       7.5881      0.00000
      6       9.6570      0.00000
      7      10.0871      0.00000
      8      10.6184      0.00000
      9      14.6002      0.00000
     10      14.7014      0.00000
     11      15.9696      0.00000
     12      18.3401      0.00000
     13      19.2193      0.00000
     14      20.7458      0.00000
     15      21.5458      0.00000
     16      22.5131      0.00000

 k-point    29 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.7734      2.00000
      2      -0.8536      2.00000
      3       2.8532      2.00000
      4       3.8897      2.00000
      5       7.6590      0.00000
      6       9.6670      0.00000
      7      10.1856      0.00000
      8      11.9929      0.00000
      9      14.9807      0.00000
     10      16.0603      0.00000
     11      17.2705      0.00000
     12      17.3823      0.00000
     13      18.0867      0.00000
     14      21.5372      0.00000
     15      23.3834      0.00000
     16      24.4506      0.00000

 k-point    30 :       0.0000    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.7369      2.00000
      2      -0.9425      2.00000
      3       2.8656      2.00000
      4       3.9288      2.00000
      5       7.7075      0.00000
      6       9.6965      0.00000
      7      10.1959      0.00000
      8      11.9434      0.00000
      9      15.0000      0.00000
     10      16.0062      0.00000
     11      17.2144      0.00000
     12      17.3665      0.00000
     13      18.1137      0.00000
     14      21.4850      0.00000
     15      23.4053      0.00000
     16      24.3838      0.00000

 k-point    31 :       0.1667    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.7356      2.00000
      2      -0.9507      2.00000
      3       2.9249      2.00000
      4       3.8762      2.00000
      5       7.6589      0.00000
      6       9.6922      0.00000
      7      10.2679      0.00000
      8      11.9777      0.00000
      9      14.9594      0.00000
     10      15.9899      0.00000
     11      17.2388      0.00000
     12      17.3117      0.00000
     13      18.0925      0.00000
     14      21.5460      0.00000
     15      23.3937      0.00000
     16      24.4494      0.00000

 k-point    32 :       0.1667    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.7356      2.00000
      2      -0.9507      2.00000
      3       2.9249      2.00000
      4       3.8762      2.00000
      5       7.6589      0.00000
      6       9.6922      0.00000
      7      10.2679      0.00000
      8      11.9777      0.00000
      9      14.9594      0.00000
     10      15.9899      0.00000
     11      17.2388      0.00000
     12      17.3117      0.00000
     13      18.0925      0.00000
     14      21.5460      0.00000
     15      23.3937      0.00000
     16      24.4495      0.00000

 k-point    33 :       0.5000    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.7734      2.00000
      2      -0.8536      2.00000
      3       2.8532      2.00000
      4       3.8897      2.00000
      5       7.6590      0.00000
      6       9.6670      0.00000
      7      10.1856      0.00000
      8      11.9929      0.00000
      9      14.9807      0.00000
     10      16.0603      0.00000
     11      17.2705      0.00000
     12      17.3823      0.00000
     13      18.0867      0.00000
     14      21.5372      0.00000
     15      23.3834      0.00000
     16      24.4506      0.00000

 k-point    34 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7356      2.00000
      2      -0.9507      2.00000
      3       2.9249      2.00000
      4       3.8762      2.00000
      5       7.6589      0.00000
      6       9.6922      0.00000
      7      10.2679      0.00000
      8      11.9777      0.00000
      9      14.9594      0.00000
     10      15.9899      0.00000
     11      17.2388      0.00000
     12      17.3117      0.00000
     13      18.0925      0.00000
     14      21.5460      0.00000
     15      23.3937      0.00000
     16      24.4494      0.00000

 k-point    35 :       0.3333   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.7725      2.00000
      2      -0.8612      2.00000
      3       2.9158      2.00000
      4       3.8326      2.00000
      5       7.6116      0.00000
      6       9.6681      0.00000
      7      10.2520      0.00000
      8      12.0270      0.00000
      9      14.9401      0.00000
     10      16.0431      0.00000
     11      17.3118      0.00000
     12      17.3144      0.00000
     13      18.0644      0.00000
     14      21.5967      0.00000
     15      23.3719      0.00000
     16      24.5157      0.00000

 k-point    36 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.7734      2.00000
      2      -0.8536      2.00000
      3       2.8532      2.00000
      4       3.8897      2.00000
      5       7.6590      0.00000
      6       9.6670      0.00000
      7      10.1856      0.00000
      8      11.9929      0.00000
      9      14.9807      0.00000
     10      16.0603      0.00000
     11      17.2705      0.00000
     12      17.3823      0.00000
     13      18.0867      0.00000
     14      21.5372      0.00000
     15      23.3834      0.00000
     16      24.4506      0.00000

 k-point    37 :       0.0000    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.7369      2.00000
      2      -0.9425      2.00000
      3       2.8656      2.00000
      4       3.9288      2.00000
      5       7.7075      0.00000
      6       9.6965      0.00000
      7      10.1959      0.00000
      8      11.9434      0.00000
      9      15.0000      0.00000
     10      16.0062      0.00000
     11      17.2144      0.00000
     12      17.3665      0.00000
     13      18.1137      0.00000
     14      21.4850      0.00000
     15      23.4053      0.00000
     16      24.3838      0.00000

 k-point    38 :      -0.1667    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.7356      2.00000
      2      -0.9507      2.00000
      3       2.9249      2.00000
      4       3.8762      2.00000
      5       7.6589      0.00000
      6       9.6922      0.00000
      7      10.2679      0.00000
      8      11.9777      0.00000
      9      14.9594      0.00000
     10      15.9899      0.00000
     11      17.2388      0.00000
     12      17.3117      0.00000
     13      18.0925      0.00000
     14      21.5460      0.00000
     15      23.3937      0.00000
     16      24.4495      0.00000

 k-point    39 :       0.3333    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7725      2.00000
      2      -0.8612      2.00000
      3       2.9158      2.00000
      4       3.8326      2.00000
      5       7.6116      0.00000
      6       9.6681      0.00000
      7      10.2520      0.00000
      8      12.0270      0.00000
      9      14.9401      0.00000
     10      16.0431      0.00000
     11      17.3118      0.00000
     12      17.3144      0.00000
     13      18.0644      0.00000
     14      21.5967      0.00000
     15      23.3719      0.00000
     16      24.5157      0.00000

 k-point    40 :       0.5000    0.0000    0.1667
  band No.  band energies     occupation 
      1      -3.7734      2.00000
      2      -0.8536      2.00000
      3       2.8532      2.00000
      4       3.8897      2.00000
      5       7.6590      0.00000
      6       9.6670      0.00000
      7      10.1856      0.00000
      8      11.9929      0.00000
      9      14.9807      0.00000
     10      16.0603      0.00000
     11      17.2705      0.00000
     12      17.3823      0.00000
     13      18.0867      0.00000
     14      21.5372      0.00000
     15      23.3834      0.00000
     16      24.4506      0.00000

 k-point    41 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.1380      2.00000
      2      -0.2847      2.00000
      3       2.6022      2.00000
      4       4.3569      2.00000
      5       8.0435      0.00000
      6       9.6801      0.00000
      7       9.8058      0.00000
      8      12.8292      0.00000
      9      12.9638      0.00000
     10      14.9490      0.00000
     11      16.9567      0.00000
     12      18.2570      0.00000
     13      20.3919      0.00000
     14      20.8914      0.00000
     15      21.7497      0.00000
     16      23.3556      0.00000

 k-point    42 :       0.0000   -0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.1128      2.00000
      2      -0.3695      2.00000
      3       2.6188      2.00000
      4       4.4065      2.00000
      5       8.0917      0.00000
      6       9.7248      0.00000
      7       9.7893      0.00000
      8      12.8115      0.00000
      9      12.9282      0.00000
     10      14.9117      0.00000
     11      16.9846      0.00000
     12      18.1777      0.00000
     13      20.3968      0.00000
     14      20.8768      0.00000
     15      21.7288      0.00000
     16      23.3607      0.00000

 k-point    43 :       0.1667    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -4.1207      2.00000
      2      -0.3498      2.00000
      3       2.6555      2.00000
      4       4.3442      2.00000
      5       8.0463      0.00000
      6       9.7107      0.00000
      7       9.8784      0.00000
      8      12.7896      0.00000
      9      12.9003      0.00000
     10      14.9268      0.00000
     11      17.0136      0.00000
     12      18.2371      0.00000
     13      20.3539      0.00000
     14      20.8327      0.00000
     15      21.7238      0.00000
     16      23.3889      0.00000

 k-point    44 :       0.1667    0.1667    0.5000
  band No.  band energies     occupation 
      1      -4.1207      2.00000
      2      -0.3498      2.00000
      3       2.6555      2.00000
      4       4.3442      2.00000
      5       8.0463      0.00000
      6       9.7107      0.00000
      7       9.8784      0.00000
      8      12.7896      0.00000
      9      12.9003      0.00000
     10      14.9268      0.00000
     11      17.0136      0.00000
     12      18.2371      0.00000
     13      20.3539      0.00000
     14      20.8327      0.00000
     15      21.7238      0.00000
     16      23.3889      0.00000

 k-point    45 :      -0.3333    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -4.1380      2.00000
      2      -0.2847      2.00000
      3       2.6022      2.00000
      4       4.3569      2.00000
      5       8.0435      0.00000
      6       9.6801      0.00000
      7       9.8058      0.00000
      8      12.8292      0.00000
      9      12.9638      0.00000
     10      14.9490      0.00000
     11      16.9567      0.00000
     12      18.2570      0.00000
     13      20.3919      0.00000
     14      20.8914      0.00000
     15      21.7497      0.00000
     16      23.3556      0.00000

 k-point    46 :       0.1667   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1207      2.00000
      2      -0.3498      2.00000
      3       2.6555      2.00000
      4       4.3442      2.00000
      5       8.0463      0.00000
      6       9.7107      0.00000
      7       9.8784      0.00000
      8      12.7896      0.00000
      9      12.9003      0.00000
     10      14.9268      0.00000
     11      17.0136      0.00000
     12      18.2371      0.00000
     13      20.3539      0.00000
     14      20.8327      0.00000
     15      21.7238      0.00000
     16      23.3889      0.00000

 k-point    47 :       0.5000   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.1457      2.00000
      2      -0.2653      2.00000
      3       2.6421      2.00000
      4       4.2909      2.00000
      5       7.9998      0.00000
      6       9.6825      0.00000
      7       9.8774      0.00000
      8      12.8192      0.00000
      9      12.9248      0.00000
     10      14.9618      0.00000
     11      16.9847      0.00000
     12      18.3182      0.00000
     13      20.3530      0.00000
     14      20.8448      0.00000
     15      21.7450      0.00000
     16      23.3867      0.00000

 k-point    48 :      -0.3333   -0.3333    0.5000
  band No.  band energies     occupation 
      1      -4.1380      2.00000
      2      -0.2847      2.00000
      3       2.6022      2.00000
      4       4.3569      2.00000
      5       8.0435      0.00000
      6       9.6801      0.00000
      7       9.8058      0.00000
      8      12.8292      0.00000
      9      12.9638      0.00000
     10      14.9490      0.00000
     11      16.9567      0.00000
     12      18.2570      0.00000
     13      20.3919      0.00000
     14      20.8914      0.00000
     15      21.7497      0.00000
     16      23.3556      0.00000

 k-point    49 :       0.0000    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -4.1128      2.00000
      2      -0.3695      2.00000
      3       2.6188      2.00000
      4       4.4065      2.00000
      5       8.0917      0.00000
      6       9.7248      0.00000
      7       9.7893      0.00000
      8      12.8115      0.00000
      9      12.9282      0.00000
     10      14.9117      0.00000
     11      16.9846      0.00000
     12      18.1777      0.00000
     13      20.3968      0.00000
     14      20.8768      0.00000
     15      21.7288      0.00000
     16      23.3607      0.00000

 k-point    50 :      -0.1667    0.5000   -0.1667
  band No.  band energies     occupation 
      1      -4.1207      2.00000
      2      -0.3498      2.00000
      3       2.6555      2.00000
      4       4.3442      2.00000
      5       8.0463      0.00000
      6       9.7107      0.00000
      7       9.8784      0.00000
      8      12.7896      0.00000
      9      12.9003      0.00000
     10      14.9268      0.00000
     11      17.0136      0.00000
     12      18.2371      0.00000
     13      20.3539      0.00000
     14      20.8327      0.00000
     15      21.7238      0.00000
     16      23.3889      0.00000

 k-point    51 :       0.5000   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -4.1457      2.00000
      2      -0.2653      2.00000
      3       2.6421      2.00000
      4       4.2909      2.00000
      5       7.9998      0.00000
      6       9.6825      0.00000
      7       9.8774      0.00000
      8      12.8192      0.00000
      9      12.9248      0.00000
     10      14.9618      0.00000
     11      16.9847      0.00000
     12      18.3182      0.00000
     13      20.3530      0.00000
     14      20.8448      0.00000
     15      21.7450      0.00000
     16      23.3867      0.00000

 k-point    52 :      -0.3333    0.0000    0.1667
  band No.  band energies     occupation 
      1      -4.1380      2.00000
      2      -0.2847      2.00000
      3       2.6022      2.00000
      4       4.3569      2.00000
      5       8.0435      0.00000
      6       9.6801      0.00000
      7       9.8058      0.00000
      8      12.8292      0.00000
      9      12.9638      0.00000
     10      14.9490      0.00000
     11      16.9567      0.00000
     12      18.2570      0.00000
     13      20.3919      0.00000
     14      20.8914      0.00000
     15      21.7497      0.00000
     16      23.3556      0.00000

 k-point    53 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2611      2.00000
      2       1.9247      2.00000
      3       3.2633      2.00000
      4       5.0677      2.00000
      5       8.5953      0.00000
      6       9.1591      0.00000
      7       9.4321      0.00000
      8      11.2035      0.00000
      9      11.7420      0.00000
     10      14.8788      0.00000
     11      15.9955      0.00000
     12      17.0499      0.00000
     13      18.8891      0.00000
     14      21.0652      0.00000
     15      21.5004      0.00000
     16      24.1231      0.00000

 k-point    54 :       0.0000   -0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.2557      2.00000
      2       1.8582      2.00000
      3       3.2763      2.00000
      4       5.1417      2.00000
      5       8.6340      0.00000
      6       9.1000      0.00000
      7       9.4652      0.00000
      8      11.2016      0.00000
      9      11.7386      0.00000
     10      14.8088      0.00000
     11      15.9734      0.00000
     12      17.1011      0.00000
     13      18.9307      0.00000
     14      21.0019      0.00000
     15      21.4720      0.00000
     16      24.1219      0.00000

 k-point    55 :       0.1667    0.0000   -0.1667
  band No.  band energies     occupation 
      1      -5.2611      2.00000
      2       1.9247      2.00000
      3       3.2633      2.00000
      4       5.0677      2.00000
      5       8.5953      0.00000
      6       9.1591      0.00000
      7       9.4321      0.00000
      8      11.2035      0.00000
      9      11.7420      0.00000
     10      14.8788      0.00000
     11      15.9955      0.00000
     12      17.0499      0.00000
     13      18.8891      0.00000
     14      21.0652      0.00000
     15      21.5004      0.00000
     16      24.1231      0.00000

 k-point    56 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -5.2611      2.00000
      2       1.9247      2.00000
      3       3.2633      2.00000
      4       5.0677      2.00000
      5       8.5953      0.00000
      6       9.1591      0.00000
      7       9.4321      0.00000
      8      11.2035      0.00000
      9      11.7420      0.00000
     10      14.8788      0.00000
     11      15.9955      0.00000
     12      17.0499      0.00000
     13      18.8891      0.00000
     14      21.0652      0.00000
     15      21.5004      0.00000
     16      24.1231      0.00000

 k-point    57 :      -0.1667   -0.3333   -0.1667
  band No.  band energies     occupation 
      1      -5.2611      2.00000
      2       1.9247      2.00000
      3       3.2633      2.00000
      4       5.0677      2.00000
      5       8.5953      0.00000
      6       9.1591      0.00000
      7       9.4321      0.00000
      8      11.2035      0.00000
      9      11.7420      0.00000
     10      14.8788      0.00000
     11      15.9955      0.00000
     12      17.0499      0.00000
     13      18.8891      0.00000
     14      21.0652      0.00000
     15      21.5004      0.00000
     16      24.1231      0.00000

 k-point    58 :      -0.3333   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -5.2663      2.00000
      2       1.9925      2.00000
      3       3.2531      2.00000
      4       4.9895      2.00000
      5       8.5622      0.00000
      6       9.2132      0.00000
      7       9.4011      0.00000
      8      11.2049      0.00000
      9      11.7429      0.00000
     10      14.9494      0.00000
     11      16.0167      0.00000
     12      17.0018      0.00000
     13      18.8475      0.00000
     14      21.1295      0.00000
     15      21.5248      0.00000
     16      24.1248      0.00000

 k-point    59 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3232      2.00000
      2       0.6307      2.00000
      3       3.2551      2.00000
      4       3.2562      2.00000
      5       6.3779      0.00000
      6       7.6403      0.00000
      7      12.7921      0.00000
      8      12.7947      0.00000
      9      15.2343      0.00000
     10      15.4433      0.00000
     11      18.5403      0.00000
     12      18.9774      0.00000
     13      18.9800      0.00000
     14      20.6290      0.00000
     15      21.6450      0.00000
     16      21.8737      0.00000

 k-point    60 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.3234      2.00000
      2       0.6334      2.00000
      3       3.2165      2.00000
      4       3.2915      2.00000
      5       6.3762      0.00000
      6       7.6433      0.00000
      7      12.7924      0.00000
      8      12.7963      0.00000
      9      15.2325      0.00000
     10      15.4413      0.00000
     11      18.5465      0.00000
     12      18.9284      0.00000
     13      19.0241      0.00000
     14      20.6295      0.00000
     15      21.6649      0.00000
     16      21.8711      0.00000

 k-point    61 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.3232      2.00000
      2       0.6307      2.00000
      3       3.2551      2.00000
      4       3.2562      2.00000
      5       6.3779      0.00000
      6       7.6403      0.00000
      7      12.7921      0.00000
      8      12.7947      0.00000
      9      15.2343      0.00000
     10      15.4433      0.00000
     11      18.5403      0.00000
     12      18.9774      0.00000
     13      18.9800      0.00000
     14      20.6290      0.00000
     15      21.6450      0.00000
     16      21.8777      0.00000

 k-point    62 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.1941      2.00000
      2      -0.8684      2.00000
      3       2.0521      2.00000
      4       3.1221      2.00000
      5       6.7179      0.00000
      6       8.3428      0.00000
      7      12.9465      0.00000
      8      12.9962      0.00000
      9      16.1078      0.00000
     10      16.2715      0.00000
     11      17.8789      0.00000
     12      18.3091      0.00000
     13      20.1798      0.00000
     14      21.2162      0.00000
     15      21.3854      0.00000
     16      24.0621      0.00000

 k-point    63 :       0.0000    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.1753      2.00000
      2      -0.9075      2.00000
      3       2.0374      2.00000
      4       3.1563      2.00000
      5       6.7642      0.00000
      6       8.2977      0.00000
      7      12.9810      0.00000
      8      12.9927      0.00000
      9      16.1263      0.00000
     10      16.2382      0.00000
     11      17.8451      0.00000
     12      18.2481      0.00000
     13      20.2099      0.00000
     14      21.2827      0.00000
     15      21.3955      0.00000
     16      24.0576      0.00000

 k-point    64 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.1721      2.00000
      2      -0.9231      2.00000
      3       2.0923      2.00000
      4       3.1194      2.00000
      5       6.7128      0.00000
      6       8.3412      0.00000
      7      12.9868      0.00000
      8      13.0442      0.00000
      9      16.0861      0.00000
     10      16.2160      0.00000
     11      17.7861      0.00000
     12      18.2558      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1132      0.00000

 k-point    65 :       0.3333    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.1721      2.00000
      2      -0.9231      2.00000
      3       2.0923      2.00000
      4       3.1194      2.00000
      5       6.7128      0.00000
      6       8.3412      0.00000
      7      12.9868      0.00000
      8      13.0442      0.00000
      9      16.0861      0.00000
     10      16.2160      0.00000
     11      17.7861      0.00000
     12      18.2558      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1250      0.00000

 k-point    66 :       0.5000    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.1941      2.00000
      2      -0.8684      2.00000
      3       2.0521      2.00000
      4       3.1221      2.00000
      5       6.7179      0.00000
      6       8.3428      0.00000
      7      12.9465      0.00000
      8      12.9962      0.00000
      9      16.1078      0.00000
     10      16.2715      0.00000
     11      17.8789      0.00000
     12      18.3091      0.00000
     13      20.1798      0.00000
     14      21.2162      0.00000
     15      21.3854      0.00000
     16      24.0621      0.00000

 k-point    67 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1721      2.00000
      2      -0.9231      2.00000
      3       2.0923      2.00000
      4       3.1194      2.00000
      5       6.7128      0.00000
      6       8.3412      0.00000
      7      12.9868      0.00000
      8      13.0442      0.00000
      9      16.0861      0.00000
     10      16.2160      0.00000
     11      17.7861      0.00000
     12      18.2558      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1269      0.00000

 k-point    68 :       0.1667   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -3.1927      2.00000
      2      -0.8793      2.00000
      3       2.1057      2.00000
      4       3.0822      2.00000
      5       6.6675      0.00000
      6       8.3873      0.00000
      7      12.9838      0.00000
      8      13.0151      0.00000
      9      16.0792      0.00000
     10      16.2355      0.00000
     11      17.8233      0.00000
     12      18.3145      0.00000
     13      20.1854      0.00000
     14      21.2288      0.00000
     15      21.4340      0.00000
     16      24.1227      0.00000

 k-point    69 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.1941      2.00000
      2      -0.8684      2.00000
      3       2.0521      2.00000
      4       3.1221      2.00000
      5       6.7179      0.00000
      6       8.3428      0.00000
      7      12.9465      0.00000
      8      12.9962      0.00000
      9      16.1078      0.00000
     10      16.2715      0.00000
     11      17.8789      0.00000
     12      18.3091      0.00000
     13      20.1798      0.00000
     14      21.2162      0.00000
     15      21.3854      0.00000
     16      24.0622      0.00000

 k-point    70 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.1753      2.00000
      2      -0.9075      2.00000
      3       2.0374      2.00000
      4       3.1563      2.00000
      5       6.7642      0.00000
      6       8.2977      0.00000
      7      12.9810      0.00000
      8      12.9927      0.00000
      9      16.1263      0.00000
     10      16.2382      0.00000
     11      17.8451      0.00000
     12      18.2481      0.00000
     13      20.2099      0.00000
     14      21.2827      0.00000
     15      21.3955      0.00000
     16      24.0574      0.00000

 k-point    71 :      -0.3333    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.1721      2.00000
      2      -0.9231      2.00000
      3       2.0923      2.00000
      4       3.1194      2.00000
      5       6.7128      0.00000
      6       8.3412      0.00000
      7      12.9868      0.00000
      8      13.0442      0.00000
      9      16.0861      0.00000
     10      16.2160      0.00000
     11      17.7861      0.00000
     12      18.2558      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1087      0.00000

 k-point    72 :       0.1667    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.1927      2.00000
      2      -0.8793      2.00000
      3       2.1057      2.00000
      4       3.0822      2.00000
      5       6.6675      0.00000
      6       8.3873      0.00000
      7      12.9838      0.00000
      8      13.0151      0.00000
      9      16.0792      0.00000
     10      16.2355      0.00000
     11      17.8233      0.00000
     12      18.3145      0.00000
     13      20.1854      0.00000
     14      21.2288      0.00000
     15      21.4340      0.00000
     16      24.1202      0.00000

 k-point    73 :       0.5000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -3.1941      2.00000
      2      -0.8684      2.00000
      3       2.0521      2.00000
      4       3.1221      2.00000
      5       6.7179      0.00000
      6       8.3428      0.00000
      7      12.9465      0.00000
      8      12.9962      0.00000
      9      16.1078      0.00000
     10      16.2715      0.00000
     11      17.8789      0.00000
     12      18.3091      0.00000
     13      20.1798      0.00000
     14      21.2162      0.00000
     15      21.3854      0.00000
     16      24.0624      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9966      2.00000
      2      -1.0913      2.00000
      3       1.3105      2.00000
      4       3.5538      2.00000
      5       7.2068      0.00000
      6      11.3959      0.00000
      7      12.0272      0.00000
      8      12.5862      0.00000
      9      12.9193      0.00000
     10      13.2779      0.00000
     11      19.8593      0.00000
     12      20.4313      0.00000
     13      21.0845      0.00000
     14      21.1890      0.00000
     15      22.0441      0.00000
     16      22.9670      0.00000

 k-point    75 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9598      2.00000
      2      -1.1549      2.00000
      3       1.2963      2.00000
      4       3.5953      2.00000
      5       7.2595      0.00000
      6      11.3403      0.00000
      7      11.9747      0.00000
      8      12.6415      0.00000
      9      12.8913      0.00000
     10      13.2999      0.00000
     11      19.9243      0.00000
     12      20.3961      0.00000
     13      21.0451      0.00000
     14      21.2403      0.00000
     15      22.0025      0.00000
     16      22.8613      0.00000

 k-point    76 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9966      2.00000
      2      -1.0913      2.00000
      3       1.3105      2.00000
      4       3.5538      2.00000
      5       7.2068      0.00000
      6      11.3959      0.00000
      7      12.0272      0.00000
      8      12.5862      0.00000
      9      12.9193      0.00000
     10      13.2779      0.00000
     11      19.8593      0.00000
     12      20.4313      0.00000
     13      21.0845      0.00000
     14      21.1890      0.00000
     15      22.0441      0.00000
     16      22.9670      0.00000

 k-point    77 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9966      2.00000
      2      -1.0913      2.00000
      3       1.3105      2.00000
      4       3.5538      2.00000
      5       7.2068      0.00000
      6      11.3959      0.00000
      7      12.0272      0.00000
      8      12.5862      0.00000
      9      12.9193      0.00000
     10      13.2779      0.00000
     11      19.8593      0.00000
     12      20.4313      0.00000
     13      21.0845      0.00000
     14      21.1890      0.00000
     15      22.0441      0.00000
     16      22.9670      0.00000

 k-point    78 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9966      2.00000
      2      -1.0913      2.00000
      3       1.3105      2.00000
      4       3.5538      2.00000
      5       7.2068      0.00000
      6      11.3959      0.00000
      7      12.0272      0.00000
      8      12.5862      0.00000
      9      12.9193      0.00000
     10      13.2779      0.00000
     11      19.8593      0.00000
     12      20.4313      0.00000
     13      21.0845      0.00000
     14      21.1890      0.00000
     15      22.0441      0.00000
     16      22.9670      0.00000

 k-point    79 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -3.0323      2.00000
      2      -1.0270      2.00000
      3       1.3249      2.00000
      4       3.5092      2.00000
      5       7.1558      0.00000
      6      11.4552      0.00000
      7      12.0797      0.00000
      8      12.5445      0.00000
      9      12.9398      0.00000
     10      13.2445      0.00000
     11      19.7964      0.00000
     12      20.4708      0.00000
     13      21.1254      0.00000
     14      21.1412      0.00000
     15      22.0832      0.00000
     16      23.0895      0.00000

 k-point    80 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1246      2.00000
      2      -2.1246      2.00000
      3       2.8281      2.00000
      4       2.8281      2.00000
      5       6.3708      0.00000
      6       6.3708      0.00000
      7      15.5583      0.00000
      8      15.5583      0.00000
      9      16.5235      0.00000
     10      16.5235      0.00000
     11      18.0643      0.00000
     12      18.0643      0.00000
     13      18.4263      0.00000
     14      18.4263      0.00000
     15      24.2968      0.00000
     16      24.2968      0.00000

 k-point    81 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.1874      2.00000
      2      -2.0602      2.00000
      3       2.7928      2.00000
      4       2.8608      2.00000
      5       6.3226      0.00000
      6       6.4202      0.00000
      7      15.5408      0.00000
      8      15.5727      0.00000
      9      16.5222      0.00000
     10      16.5370      0.00000
     11      17.9673      0.00000
     12      18.1566      0.00000
     13      18.3143      0.00000
     14      18.5365      0.00000
     15      24.2408      0.00000
     16      24.3559      0.00000

 k-point    82 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.1246      2.00000
      2      -2.1246      2.00000
      3       2.8281      2.00000
      4       2.8281      2.00000
      5       6.3708      0.00000
      6       6.3708      0.00000
      7      15.5583      0.00000
      8      15.5583      0.00000
      9      16.5235      0.00000
     10      16.5235      0.00000
     11      18.0643      0.00000
     12      18.0643      0.00000
     13      18.4263      0.00000
     14      18.4263      0.00000
     15      24.2968      0.00000
     16      24.2968      0.00000

 k-point    83 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1      -3.9613      2.00000
      2       0.0720      2.00000
      3       2.1276      2.00000
      4       3.3284      2.00000
      5       8.4832      0.00000
      6       9.3264      0.00000
      7       9.7593      0.00000
      8      12.6109      0.00000
      9      14.5378      0.00000
     10      15.4530      0.00000
     11      18.4825      0.00000
     12      18.7125      0.00000
     13      19.4387      0.00000
     14      20.3802      0.00000
     15      22.0418      0.00000
     16      23.2479      0.00000

 k-point    84 :       0.1667    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2       0.0152      2.00000
      3       2.1296      2.00000
      4       3.3793      2.00000
      5       8.4620      0.00000
      6       9.3427      0.00000
      7       9.7983      0.00000
      8      12.6050      0.00000
      9      14.5200      0.00000
     10      15.4222      0.00000
     11      18.4532      0.00000
     12      18.7369      0.00000
     13      19.4127      0.00000
     14      20.3669      0.00000
     15      22.0540      0.00000
     16      23.2739      0.00000

 k-point    85 :       0.3333    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.9473      2.00000
      2       0.0137      2.00000
      3       2.1310      2.00000
      4       3.3797      2.00000
      5       8.4636      0.00000
      6       9.3390      0.00000
      7       9.7998      0.00000
      8      12.6025      0.00000
      9      14.5265      0.00000
     10      15.4180      0.00000
     11      18.4540      0.00000
     12      18.7389      0.00000
     13      19.4081      0.00000
     14      20.3696      0.00000
     15      22.0512      0.00000
     16      23.2742      0.00000

 k-point    86 :       0.3333    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.9473      2.00000
      2       0.0137      2.00000
      3       2.1310      2.00000
      4       3.3797      2.00000
      5       8.4636      0.00000
      6       9.3390      0.00000
      7       9.7998      0.00000
      8      12.6025      0.00000
      9      14.5265      0.00000
     10      15.4180      0.00000
     11      18.4540      0.00000
     12      18.7389      0.00000
     13      19.4081      0.00000
     14      20.3696      0.00000
     15      22.0512      0.00000
     16      23.2742      0.00000

 k-point    87 :       0.5000    0.1667    0.3333
  band No.  band energies     occupation 
      1      -3.9613      2.00000
      2       0.0720      2.00000
      3       2.1276      2.00000
      4       3.3284      2.00000
      5       8.4832      0.00000
      6       9.3264      0.00000
      7       9.7593      0.00000
      8      12.6109      0.00000
      9      14.5378      0.00000
     10      15.4530      0.00000
     11      18.4825      0.00000
     12      18.7125      0.00000
     13      19.4387      0.00000
     14      20.3802      0.00000
     15      22.0418      0.00000
     16      23.2479      0.00000

 k-point    88 :       0.1667   -0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2       0.0152      2.00000
      3       2.1296      2.00000
      4       3.3793      2.00000
      5       8.4620      0.00000
      6       9.3427      0.00000
      7       9.7983      0.00000
      8      12.6050      0.00000
      9      14.5200      0.00000
     10      15.4222      0.00000
     11      18.4532      0.00000
     12      18.7369      0.00000
     13      19.4127      0.00000
     14      20.3669      0.00000
     15      22.0540      0.00000
     16      23.2739      0.00000

 k-point    89 :       0.1667    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.9332      2.00000
      2      -0.0430      2.00000
      3       2.1353      2.00000
      4       3.4280      2.00000
      5       8.4470      0.00000
      6       9.3470      0.00000
      7       9.8420      0.00000
      8      12.5987      0.00000
      9      14.5118      0.00000
     10      15.3809      0.00000
     11      18.4062      0.00000
     12      18.7842      0.00000
     13      19.3818      0.00000
     14      20.3599      0.00000
     15      22.0614      0.00000
     16      23.2972      0.00000

 k-point    90 :       0.1667   -0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2       0.0152      2.00000
      3       2.1296      2.00000
      4       3.3793      2.00000
      5       8.4620      0.00000
      6       9.3427      0.00000
      7       9.7983      0.00000
      8      12.6050      0.00000
      9      14.5200      0.00000
     10      15.4222      0.00000
     11      18.4532      0.00000
     12      18.7369      0.00000
     13      19.4127      0.00000
     14      20.3669      0.00000
     15      22.0540      0.00000
     16      23.2739      0.00000

 k-point    91 :       0.3333    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.9473      2.00000
      2       0.0137      2.00000
      3       2.1310      2.00000
      4       3.3797      2.00000
      5       8.4636      0.00000
      6       9.3390      0.00000
      7       9.7998      0.00000
      8      12.6025      0.00000
      9      14.5265      0.00000
     10      15.4180      0.00000
     11      18.4540      0.00000
     12      18.7389      0.00000
     13      19.4081      0.00000
     14      20.3696      0.00000
     15      22.0512      0.00000
     16      23.2742      0.00000

 k-point    92 :      -0.1667    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.9332      2.00000
      2      -0.0430      2.00000
      3       2.1353      2.00000
      4       3.4280      2.00000
      5       8.4470      0.00000
      6       9.3470      0.00000
      7       9.8420      0.00000
      8      12.5987      0.00000
      9      14.5118      0.00000
     10      15.3809      0.00000
     11      18.4062      0.00000
     12      18.7842      0.00000
     13      19.3818      0.00000
     14      20.3599      0.00000
     15      22.0614      0.00000
     16      23.2972      0.00000

 k-point    93 :      -0.3333    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.9473      2.00000
      2       0.0137      2.00000
      3       2.1310      2.00000
      4       3.3797      2.00000
      5       8.4636      0.00000
      6       9.3390      0.00000
      7       9.7998      0.00000
      8      12.6025      0.00000
      9      14.5265      0.00000
     10      15.4180      0.00000
     11      18.4540      0.00000
     12      18.7389      0.00000
     13      19.4081      0.00000
     14      20.3696      0.00000
     15      22.0512      0.00000
     16      23.2742      0.00000

 k-point    94 :       0.1667    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2       0.0152      2.00000
      3       2.1296      2.00000
      4       3.3793      2.00000
      5       8.4620      0.00000
      6       9.3427      0.00000
      7       9.7983      0.00000
      8      12.6050      0.00000
      9      14.5200      0.00000
     10      15.4222      0.00000
     11      18.4532      0.00000
     12      18.7369      0.00000
     13      19.4127      0.00000
     14      20.3669      0.00000
     15      22.0540      0.00000
     16      23.2739      0.00000

 k-point    95 :      -0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1      -3.0136      2.00000
      2      -1.1084      2.00000
      3       1.7017      2.00000
      4       2.8947      2.00000
      5       8.9410      0.00000
      6       9.1412      0.00000
      7      11.7141      0.00000
      8      12.0644      0.00000
      9      13.0991      0.00000
     10      16.5986      0.00000
     11      17.4375      0.00000
     12      18.9666      0.00000
     13      21.6549      0.00000
     14      22.2524      0.00000
     15      22.5215      0.00000
     16      23.3992      0.00000

 k-point    96 :       0.1667   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9607      2.00000
      2      -1.2061      2.00000
      3       1.6908      2.00000
      4       2.9548      2.00000
      5       9.0171      0.00000
      6       9.1471      0.00000
      7      11.6395      0.00000
      8      12.0522      0.00000
      9      13.0837      0.00000
     10      16.6208      0.00000
     11      17.4221      0.00000
     12      19.0131      0.00000
     13      21.6104      0.00000
     14      22.2470      0.00000
     15      22.4110      0.00000
     16      23.3549      0.00000

 k-point    97 :       0.3333    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -2.9710      2.00000
      2      -1.1945      2.00000
      3       1.7363      2.00000
      4       2.9038      2.00000
      5       8.9500      0.00000
      6       9.1849      0.00000
      7      11.6227      0.00000
      8      12.0977      0.00000
      9      13.1458      0.00000
     10      16.5556      0.00000
     11      17.3770      0.00000
     12      19.0130      0.00000
     13      21.6535      0.00000
     14      22.3171      0.00000
     15      22.4106      0.00000
     16      23.3454      0.00000

 k-point    98 :      -0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.0136      2.00000
      2      -1.1084      2.00000
      3       1.7017      2.00000
      4       2.8947      2.00000
      5       8.9410      0.00000
      6       9.1412      0.00000
      7      11.7141      0.00000
      8      12.0644      0.00000
      9      13.0991      0.00000
     10      16.5986      0.00000
     11      17.4375      0.00000
     12      18.9666      0.00000
     13      21.6549      0.00000
     14      22.2524      0.00000
     15      22.5215      0.00000
     16      23.3992      0.00000

 k-point    99 :       0.1667    0.5000   -0.1667
  band No.  band energies     occupation 
      1      -2.9607      2.00000
      2      -1.2061      2.00000
      3       1.6908      2.00000
      4       2.9548      2.00000
      5       9.0171      0.00000
      6       9.1471      0.00000
      7      11.6395      0.00000
      8      12.0522      0.00000
      9      13.0837      0.00000
     10      16.6208      0.00000
     11      17.4221      0.00000
     12      19.0131      0.00000
     13      21.6104      0.00000
     14      22.2470      0.00000
     15      22.4110      0.00000
     16      23.3549      0.00000

 k-point   100 :       0.3333   -0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.0136      2.00000
      2      -1.1084      2.00000
      3       1.7017      2.00000
      4       2.8947      2.00000
      5       8.9410      0.00000
      6       9.1412      0.00000
      7      11.7141      0.00000
      8      12.0644      0.00000
      9      13.0991      0.00000
     10      16.5986      0.00000
     11      17.4375      0.00000
     12      18.9666      0.00000
     13      21.6549      0.00000
     14      22.2524      0.00000
     15      22.5215      0.00000
     16      23.3992      0.00000

 k-point   101 :       0.5000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0030      2.00000
      2      -1.1216      2.00000
      3       1.6575      2.00000
      4       2.9460      2.00000
      5       9.0202      0.00000
      6       9.0907      0.00000
      7      11.7328      0.00000
      8      12.0213      0.00000
      9      13.0334      0.00000
     10      16.6616      0.00000
     11      17.4836      0.00000
     12      18.9673      0.00000
     13      21.6143      0.00000
     14      22.2054      0.00000
     15      22.4922      0.00000
     16      23.4143      0.00000

 k-point   102 :      -0.1667    0.1667    0.5000
  band No.  band energies     occupation 
      1      -2.9607      2.00000
      2      -1.2061      2.00000
      3       1.6908      2.00000
      4       2.9548      2.00000
      5       9.0171      0.00000
      6       9.1471      0.00000
      7      11.6395      0.00000
      8      12.0522      0.00000
      9      13.0837      0.00000
     10      16.6208      0.00000
     11      17.4221      0.00000
     12      19.0131      0.00000
     13      21.6104      0.00000
     14      22.2470      0.00000
     15      22.4110      0.00000
     16      23.3549      0.00000

 k-point   103 :      -0.3333    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -2.9710      2.00000
      2      -1.1945      2.00000
      3       1.7363      2.00000
      4       2.9038      2.00000
      5       8.9500      0.00000
      6       9.1849      0.00000
      7      11.6227      0.00000
      8      12.0977      0.00000
      9      13.1458      0.00000
     10      16.5556      0.00000
     11      17.3770      0.00000
     12      19.0130      0.00000
     13      21.6535      0.00000
     14      22.3171      0.00000
     15      22.4106      0.00000
     16      23.3454      0.00000

 k-point   104 :       0.3333    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -3.0136      2.00000
      2      -1.1084      2.00000
      3       1.7017      2.00000
      4       2.8947      2.00000
      5       8.9410      0.00000
      6       9.1412      0.00000
      7      11.7141      0.00000
      8      12.0644      0.00000
      9      13.0991      0.00000
     10      16.5986      0.00000
     11      17.4375      0.00000
     12      18.9666      0.00000
     13      21.6549      0.00000
     14      22.2524      0.00000
     15      22.5215      0.00000
     16      23.3992      0.00000

 k-point   105 :       0.5000   -0.1667    0.1667
  band No.  band energies     occupation 
      1      -3.0030      2.00000
      2      -1.1216      2.00000
      3       1.6575      2.00000
      4       2.9460      2.00000
      5       9.0202      0.00000
      6       9.0907      0.00000
      7      11.7328      0.00000
      8      12.0213      0.00000
      9      13.0334      0.00000
     10      16.6616      0.00000
     11      17.4836      0.00000
     12      18.9673      0.00000
     13      21.6143      0.00000
     14      22.2054      0.00000
     15      22.4922      0.00000
     16      23.4143      0.00000

 k-point   106 :      -0.1667   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9607      2.00000
      2      -1.2061      2.00000
      3       1.6908      2.00000
      4       2.9548      2.00000
      5       9.0171      0.00000
      6       9.1471      0.00000
      7      11.6395      0.00000
      8      12.0522      0.00000
      9      13.0837      0.00000
     10      16.6208      0.00000
     11      17.4221      0.00000
     12      19.0131      0.00000
     13      21.6104      0.00000
     14      22.2470      0.00000
     15      22.4110      0.00000
     16      23.3549      0.00000

 k-point   107 :      -0.3333    0.5000    0.1667
  band No.  band energies     occupation 
      1      -2.0436      2.00000
      2      -1.9788      2.00000
      3       2.0442      2.00000
      4       2.0788      2.00000
      5       8.3574      0.00000
      6       8.3853      0.00000
      7      12.2690      0.00000
      8      12.3472      0.00000
      9      16.0585      0.00000
     10      16.0841      0.00000
     11      18.3986      0.00000
     12      18.4272      0.00000
     13      21.9083      0.00000
     14      21.9343      0.00000
     15      22.6682      0.00000
     16      22.6866      0.00000

 k-point   108 :       0.1667   -0.3333    0.5000
  band No.  band energies     occupation 
      1      -2.0694      2.00000
      2      -1.9518      2.00000
      3       2.0254      2.00000
      4       2.0962      2.00000
      5       8.3239      0.00000
      6       8.4193      0.00000
      7      12.2987      0.00000
      8      12.3172      0.00000
      9      16.0644      0.00000
     10      16.0775      0.00000
     11      18.4081      0.00000
     12      18.4171      0.00000
     13      21.9127      0.00000
     14      21.9421      0.00000
     15      22.6338      0.00000
     16      22.7132      0.00000

 k-point   109 :       0.5000    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -2.0114      2.00000
      2      -2.0114      2.00000
      3       2.0618      2.00000
      4       2.0618      2.00000
      5       8.3711      0.00000
      6       8.3711      0.00000
      7      12.3089      0.00000
      8      12.3089      0.00000
      9      16.0684      0.00000
     10      16.0684      0.00000
     11      18.4151      0.00000
     12      18.4151      0.00000
     13      21.9283      0.00000
     14      21.9283      0.00000
     15      22.6702      0.00000
     16      22.6702      0.00000

 k-point   110 :       0.5000    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -2.0114      2.00000
      2      -2.0114      2.00000
      3       2.0618      2.00000
      4       2.0618      2.00000
      5       8.3711      0.00000
      6       8.3711      0.00000
      7      12.3089      0.00000
      8      12.3089      0.00000
      9      16.0684      0.00000
     10      16.0684      0.00000
     11      18.4151      0.00000
     12      18.4151      0.00000
     13      21.9283      0.00000
     14      21.9283      0.00000
     15      22.6702      0.00000
     16      22.6702      0.00000

 k-point   111 :      -0.3333    0.1667    0.5000
  band No.  band energies     occupation 
      1      -2.0436      2.00000
      2      -1.9788      2.00000
      3       2.0442      2.00000
      4       2.0788      2.00000
      5       8.3574      0.00000
      6       8.3853      0.00000
      7      12.2690      0.00000
      8      12.3472      0.00000
      9      16.0585      0.00000
     10      16.0841      0.00000
     11      18.3986      0.00000
     12      18.4272      0.00000
     13      21.9083      0.00000
     14      21.9343      0.00000
     15      22.6682      0.00000
     16      22.6866      0.00000

 k-point   112 :       0.1667    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -2.0694      2.00000
      2      -1.9518      2.00000
      3       2.0254      2.00000
      4       2.0962      2.00000
      5       8.3239      0.00000
      6       8.4193      0.00000
      7      12.2987      0.00000
      8      12.3172      0.00000
      9      16.0644      0.00000
     10      16.0775      0.00000
     11      18.4081      0.00000
     12      18.4171      0.00000
     13      21.9127      0.00000
     14      21.9421      0.00000
     15      22.6338      0.00000
     16      22.7132      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
 18.436  25.722   0.000   0.000  -0.001   0.000   0.000  -0.001
 25.722  35.892   0.000   0.000  -0.001   0.000   0.000  -0.002
  0.000   0.000   4.181  -0.000  -0.000   7.790  -0.000  -0.000
  0.000   0.000  -0.000   4.181  -0.000  -0.000   7.790  -0.000
 -0.001  -0.001  -0.000  -0.000   4.181  -0.000  -0.000   7.790
  0.000   0.000   7.790  -0.000  -0.000  14.528  -0.000  -0.000
  0.000   0.000  -0.000   7.790  -0.000  -0.000  14.528  -0.000
 -0.001  -0.002  -0.000  -0.000   7.790  -0.000  -0.000  14.528
 total augmentation occupancy for first ion, spin component:           1
  5.529  -2.062   0.000   0.000  -0.040  -0.000  -0.000   0.013
 -2.062   0.881  -0.000  -0.000   0.021  -0.000   0.000  -0.006
  0.000  -0.000   2.911  -0.042  -0.000  -0.650   0.013   0.000
  0.000  -0.000  -0.042   2.911  -0.000   0.013  -0.650   0.000
 -0.040   0.021  -0.000  -0.000   2.910   0.000   0.000  -0.650
 -0.000  -0.000  -0.650   0.013   0.000   0.154  -0.004  -0.000
 -0.000   0.000   0.013  -0.650   0.000  -0.004   0.154  -0.000
  0.013  -0.006   0.000   0.000  -0.650  -0.000  -0.000   0.154


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


    CHARGE:  cpu time      0.0265: real time      0.0265
    FORLOC:  cpu time      0.0011: real time      0.0011
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.2929: real time      0.2930
    FORCOR:  cpu time      0.0236: real time      0.0236
    FORHAR:  cpu time      0.0046: real time      0.0046
    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     -75.66355   -75.63426   -75.63426     0.00000    -1.54946     0.00000
  Hartree     5.07683     5.07855     5.07855    -0.00000    -0.17722    -0.00000
  E(xc)     -25.25484   -25.25526   -25.25526     0.00000     0.01326     0.00000
  Local     -29.52014   -29.55083   -29.55083     0.00001     1.63618     0.00001
  n-local    77.37641    77.38549    77.38549    -0.00000    -0.31765    -0.00000
  augment   -11.62027   -11.62073   -11.62073    -0.00000     0.01402    -0.00000
  Kinetic    56.32422    56.32175    56.32175     0.00000     0.20270     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01148     0.01752     0.01752     0.00000    -0.17816     0.00000
  in kB       0.44984     0.68652     0.68654     0.00018    -6.98024     0.00006
  external pressure =        0.61 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
 -----------------------------------------------------------------------------------------------
   -.469E+00 0.125E-06 0.373E-05   0.472E+00 0.124E-14 -.236E-14   0.259E+00 -.684E-06 -.396E-05   0.836E-04 0.519E-06 0.134E-06
   0.469E+00 0.347E-05 0.139E-04   -.472E+00 -.128E-14 0.251E-14   -.259E+00 -.212E-05 -.803E-05   -.807E-04 -.129E-05 -.535E-05
 -----------------------------------------------------------------------------------------------
   -.658E-05 0.359E-05 0.176E-04   -.111E-15 -.353E-16 0.148E-15   0.332E-05 -.281E-05 -.120E-04   0.293E-05 -.767E-06 -.522E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.45893      2.73446      2.73446         0.262314     -0.000000     -0.000000
      1.37723      1.36723      1.36723        -0.262314      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.82374726 eV

  energy  without entropy=      -10.82374726  energy(sigma->0) =      -10.82374726
 


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


    POTLOK:  cpu time      0.0475: real time      0.0475


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


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


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


    HAMIL1:  cpu time      0.1154: real time      0.1160
    LRDIAG:  cpu time      0.0376: real time      0.0394
    LRDIIS:  cpu time      1.4170: real time      1.4189
    --------------------------------------------
      LOOP:  cpu time      1.5701: real time      1.5746

  free energy    TOTEN  =       -36.93452523 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1287: real time      0.2154
    LRDIAG:  cpu time      0.0374: real time      0.0393
    LRDIIS:  cpu time      0.9240: real time      0.9270
    --------------------------------------------
      LOOP:  cpu time      1.0901: real time      1.1817

  free energy    TOTEN  =       -31.06845395 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1363: real time      0.2280
    LRDIAG:  cpu time      0.0397: real time      0.0416
    LRDIIS:  cpu time      0.9108: real time      0.9125
    --------------------------------------------
      LOOP:  cpu time      1.0868: real time      1.1821

  free energy    TOTEN  =       -30.94520028 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0461: real time      0.1322
    LRDIIS:  cpu time      0.9410: real time      0.9473
    --------------------------------------------
      LOOP:  cpu time      0.9871: real time      1.0796

  free energy    TOTEN  =       -30.93689406 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0457: real time      0.1292
    LRDIIS:  cpu time      0.9565: real time      0.9628
    --------------------------------------------
      LOOP:  cpu time      1.0022: real time      1.0920

  free energy    TOTEN  =       -30.93686661 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0445: real time      0.1270
    LRDIIS:  cpu time      0.9682: real time      0.9745
    --------------------------------------------
      LOOP:  cpu time      1.0127: real time      1.1015

  free energy    TOTEN  =       -30.93687028 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0444: real time      0.1214
    LRDIIS:  cpu time      0.9116: real time      0.9201
    --------------------------------------------
      LOOP:  cpu time      0.9560: real time      1.0415

  free energy    TOTEN  =       -30.93687057 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0447: real time      0.1277
    LRDIIS:  cpu time      0.8042: real time      0.8142
    --------------------------------------------
      LOOP:  cpu time      0.8489: real time      0.9419

  free energy    TOTEN  =       -30.93687139 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1156: real time      0.1157
    LRDIAG:  cpu time      0.0361: real time      0.0361
    LRDIIS:  cpu time      1.4190: real time      1.4255
    --------------------------------------------
      LOOP:  cpu time      1.5707: real time      1.5774

  free energy    TOTEN  =       -36.70372239 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1246: real time      0.2108
    LRDIAG:  cpu time      0.0358: real time      0.0358
    LRDIIS:  cpu time      0.9072: real time      0.9139
    --------------------------------------------
      LOOP:  cpu time      1.0677: real time      1.1605

  free energy    TOTEN  =       -30.95680035 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1338: real time      0.2212
    LRDIAG:  cpu time      0.0363: real time      0.0363
    LRDIIS:  cpu time      0.9017: real time      0.9081
    --------------------------------------------
      LOOP:  cpu time      1.0719: real time      1.1657

  free energy    TOTEN  =       -30.93155943 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0452: real time      0.1316
    LRDIIS:  cpu time      0.9405: real time      0.9469
    --------------------------------------------
      LOOP:  cpu time      0.9857: real time      1.0785

  free energy    TOTEN  =       -30.93006380 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0454: real time      0.1313
    LRDIIS:  cpu time      0.9552: real time      0.9615
    --------------------------------------------
      LOOP:  cpu time      1.0006: real time      1.0928

  free energy    TOTEN  =       -30.93002533 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0457: real time      0.1314
    LRDIIS:  cpu time      0.9695: real time      0.9759
    --------------------------------------------
      LOOP:  cpu time      1.0152: real time      1.1074

  free energy    TOTEN  =       -30.93002380 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0455: real time      0.1341
    LRDIIS:  cpu time      0.8977: real time      0.9081
    --------------------------------------------
      LOOP:  cpu time      0.9432: real time      1.0422

  free energy    TOTEN  =       -30.93002372 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1155: real time      0.1157
    LRDIAG:  cpu time      0.0361: real time      0.0361
    LRDIIS:  cpu time      1.4261: real time      1.4335
    --------------------------------------------
      LOOP:  cpu time      1.5778: real time      1.5855

  free energy    TOTEN  =       -37.54522248 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1276: real time      0.2085
    LRDIAG:  cpu time      0.0363: real time      0.0363
    LRDIIS:  cpu time      0.9095: real time      0.9158
    --------------------------------------------
      LOOP:  cpu time      1.0735: real time      1.1606

  free energy    TOTEN  =       -30.95636556 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1262: real time      0.2113
    LRDIAG:  cpu time      0.0357: real time      0.0357
    LRDIIS:  cpu time      0.9042: real time      0.9111
    --------------------------------------------
      LOOP:  cpu time      1.0661: real time      1.1581

  free energy    TOTEN  =       -30.93153095 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0449: real time      0.1293
    LRDIIS:  cpu time      0.9386: real time      0.9492
    --------------------------------------------
      LOOP:  cpu time      0.9836: real time      1.0786

  free energy    TOTEN  =       -30.93006354 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0463: real time      0.1312
    LRDIIS:  cpu time      0.9640: real time      0.9704
    --------------------------------------------
      LOOP:  cpu time      1.0103: real time      1.1016

  free energy    TOTEN  =       -30.93002532 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0558: real time      0.1447
    LRDIIS:  cpu time      0.9722: real time      0.9785
    --------------------------------------------
      LOOP:  cpu time      1.0279: real time      1.1232

  free energy    TOTEN  =       -30.93002371 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0461: real time      0.1308
    LRDIIS:  cpu time      0.9085: real time      0.9189
    --------------------------------------------
      LOOP:  cpu time      0.9546: real time      1.0496

  free energy    TOTEN  =       -30.93002361 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      0.1016: real time      0.1034
    HAMIL1:  cpu time      0.2418: real time      0.2419
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.3253: real time      1.3256
    LRDIAG:  cpu time      0.0361: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time      1.7436: real time      1.7462

 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 =        -1.78957850
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78957850 eV

  energy without entropy =       -1.78957850


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


   POT+DIJ:  cpu time      0.0891: real time      0.0891
    HAMIL1:  cpu time      0.2400: real time      0.2400
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9012: real time      0.9032
    LRDIAG:  cpu time      0.0362: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time      1.3052: real time      1.3075

 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 =        -1.81762902
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81762902 eV

  energy without entropy =       -1.81762902


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2400: real time      0.2400
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9162: real time      0.9164
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3203: real time      1.3207

 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 =        -1.81787384
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787384 eV

  energy without entropy =       -1.81787384


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


   POT+DIJ:  cpu time      0.0897: real time      0.0898
    HAMIL1:  cpu time      0.2412: real time      0.2412
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.9516: real time      0.9517
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3573: real time      1.3577

 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 =        -1.81787546
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787546 eV

  energy without entropy =       -1.81787546


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2400: real time      0.2400
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9031: real time      0.9073
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3071: real time      1.3115

 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 =        -1.81787548
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787548 eV

  energy without entropy =       -1.81787548


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


 change of polarisation eV/A/(eV/A) component  1 :     3.636    -0.000    -0.000
 dielectric tensor                  component  1 :    17.088    -0.000    -0.000


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


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


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


   POT+DIJ:  cpu time      0.0998: real time      0.1018
    HAMIL1:  cpu time      0.2397: real time      0.2398
    LRDIAG:  cpu time      0.0387: real time      0.0388
    LRDIIS:  cpu time      1.3290: real time      1.3313
    LRDIAG:  cpu time      0.0360: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time      1.7435: real time      1.7484

 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 =        -1.78610850
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78610850 eV

  energy without entropy =       -1.78610850


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2395: real time      0.2396
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9082: real time      0.9084
    LRDIAG:  cpu time      0.0360: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time      1.3121: real time      1.3124

 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 =        -1.81518476
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81518476 eV

  energy without entropy =       -1.81518476


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2384: real time      0.2385
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9102: real time      0.9124
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3118: real time      1.3142

 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 =        -1.81541747
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541747 eV

  energy without entropy =       -1.81541747


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


   POT+DIJ:  cpu time      0.0893: real time      0.0893
    HAMIL1:  cpu time      0.2387: real time      0.2387
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9473: real time      0.9474
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3496: real time      1.3499

 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 =        -1.81541900
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541900 eV

  energy without entropy =       -1.81541900


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2400: real time      0.2400
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9109: real time      0.9151
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3143: real time      1.3187

 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 =        -1.81541902
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541902 eV

  energy without entropy =       -1.81541902


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


 change of polarisation eV/A/(eV/A) component  2 :    -0.000     3.631     0.058
 dielectric tensor                  component  2 :    -0.000    17.067     0.255


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


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


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


   POT+DIJ:  cpu time      0.1000: real time      0.1023
    HAMIL1:  cpu time      0.2370: real time      0.2371
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      1.3328: real time      1.3330
    LRDIAG:  cpu time      0.0361: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time      1.7448: real time      1.7477

 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 =        -1.78610879
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78610879 eV

  energy without entropy =       -1.78610879


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2375: real time      0.2376
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9137: real time      0.9138
    LRDIAG:  cpu time      0.0475: real time      0.0475
    --------------------------------------------
      LOOP:  cpu time      1.3268: real time      1.3271

 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 =        -1.81518122
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81518122 eV

  energy without entropy =       -1.81518122


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


   POT+DIJ:  cpu time      0.0930: real time      0.0930
    HAMIL1:  cpu time      0.2406: real time      0.2407
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9124: real time      0.9124
    LRDIAG:  cpu time      0.0356: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time      1.3204: real time      1.3207

 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 =        -1.81541572
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541572 eV

  energy without entropy =       -1.81541572


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2361: real time      0.2361
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9488: real time      0.9489
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.3481: real time      1.3485

 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 =        -1.81541724
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541724 eV

  energy without entropy =       -1.81541724


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2362: real time      0.2363
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9125: real time      0.9168
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3127: 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 =        -1.81541726
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541726 eV

  energy without entropy =       -1.81541726


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


 change of polarisation eV/A/(eV/A) component  3 :    -0.000     0.058     3.631
 dielectric tensor                  component  3 :    -0.000     0.255    17.067


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




 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
          17.088442    -0.000109    -0.000003
          -0.000063    17.066700     0.255317
          -0.000064     0.255317    17.066684
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1


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


   POT+DIJ:  cpu time      0.1020: real time      0.1042
    HAMIL1:  cpu time      0.2412: real time      0.2412
    LRDIAG:  cpu time      0.0417: real time      0.0417
    LRDIIS:  cpu time      1.3319: real time      1.3328
    LRDIAG:  cpu time      0.0362: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time      1.7531: real time      1.7568

 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 =        -1.78957850
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78957850 eV

  energy without entropy =       -1.78957850


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


   POT+DIJ:  cpu time      0.0891: real time      0.0891
    HAMIL1:  cpu time      0.2371: real time      0.2372
    LRDIAG:  cpu time      0.0387: real time      0.0388
    LRDIIS:  cpu time      0.9080: real time      0.9081
    LRDIAG:  cpu time      0.0361: real time      0.0361
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3607: real time      1.3610

 Broyden mixing:
  rms(total) = 0.17068E+00    rms(broyden)= 0.17068E+00
  rms(prec ) = 0.52315E+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 =        -1.81762902
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81762902 eV

  energy without entropy =       -1.81762902


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2372: real time      0.2372
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9193: real time      0.9194
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3710: real time      1.3714

 Broyden mixing:
  rms(total) = 0.97066E-01    rms(broyden)= 0.97066E-01
  rms(prec ) = 0.28616E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2230
  2.2230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03379072
  -V(xc)+E(xc)   XCENC  =         0.00028476
  PAW double counting   =         0.10280044       -0.10156340
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74898056
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78124948 eV

  energy without entropy =       -1.78124948


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2371: real time      0.2371
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9300: real time      0.9322
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3817: real time      1.3841

 Broyden mixing:
  rms(total) = 0.18356E-01    rms(broyden)= 0.18356E-01
  rms(prec ) = 0.49616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1854
  1.9315  2.4393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15834104
  -V(xc)+E(xc)   XCENC  =         0.00141725
  PAW double counting   =         0.44851363       -0.44200362
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69337533
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84378910 eV

  energy without entropy =       -1.84378910


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2394: real time      0.2395
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9231: real time      0.9232
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3773: real time      1.3776

 Broyden mixing:
  rms(total) = 0.43579E-02    rms(broyden)= 0.43578E-02
  rms(prec ) = 0.73207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2480
  2.5170  2.5170  1.7102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17950026
  -V(xc)+E(xc)   XCENC  =         0.00171302
  PAW double counting   =         0.44355135       -0.43551860
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69717729
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86693179 eV

  energy without entropy =       -1.86693179


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2372: real time      0.2372
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9611: real time      0.9613
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4128: real time      1.4132

 Broyden mixing:
  rms(total) = 0.18166E-02    rms(broyden)= 0.18166E-02
  rms(prec ) = 0.30805E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9898
  2.7415  2.3608  1.2287  1.6282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18034965
  -V(xc)+E(xc)   XCENC  =         0.00172936
  PAW double counting   =         0.40754582       -0.39962775
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69810723
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86880944 eV

  energy without entropy =       -1.86880944


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2378: real time      0.2379
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9344: real time      0.9345
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3869: real time      1.3872

 Broyden mixing:
  rms(total) = 0.28222E-03    rms(broyden)= 0.28222E-03
  rms(prec ) = 0.71138E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9052
  2.9123  2.4400  1.7999  1.1057  1.2679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18064561
  -V(xc)+E(xc)   XCENC  =         0.00173778
  PAW double counting   =         0.38885279       -0.38100906
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69878845
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86985255 eV

  energy without entropy =       -1.86985255


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


   POT+DIJ:  cpu time      0.0886: real time      0.0887
    HAMIL1:  cpu time      0.2383: real time      0.2383
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9816: real time      0.9817
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4347

 Broyden mixing:
  rms(total) = 0.69961E-04    rms(broyden)= 0.69961E-04
  rms(prec ) = 0.11639E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9305
  3.0781  2.4940  1.0003  1.8450  1.8450  1.3205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068889
  -V(xc)+E(xc)   XCENC  =         0.00173886
  PAW double counting   =         0.38620747       -0.37838105
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69889579
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87001938 eV

  energy without entropy =       -1.87001938


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2457: real time      0.2469
    LRDIAG:  cpu time      0.0493: real time      0.0501
    LRDIIS:  cpu time      0.9494: real time      0.9496
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4206: real time      1.4229

 Broyden mixing:
  rms(total) = 0.31475E-04    rms(broyden)= 0.31475E-04
  rms(prec ) = 0.39986E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9305
  3.1060  2.6610  2.4689  1.7997  0.9858  1.0676  1.4242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18067742
  -V(xc)+E(xc)   XCENC  =         0.00173900
  PAW double counting   =         0.38633477       -0.37850619
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69893191
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87004174 eV

  energy without entropy =       -1.87004174


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


   POT+DIJ:  cpu time      0.0906: real time      0.0907
    HAMIL1:  cpu time      0.2363: real time      0.2364
    LRDIAG:  cpu time      0.0381: real time      0.0381
    LRDIIS:  cpu time      0.8235: real time      0.8236
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2757: real time      1.2761

 Broyden mixing:
  rms(total) = 0.43791E-05    rms(broyden)= 0.43791E-05
  rms(prec ) = 0.47281E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8904
  3.1092  2.5752  2.4095  1.8161  1.8161  1.0030  1.0030  1.3912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068323
  -V(xc)+E(xc)   XCENC  =         0.00173902
  PAW double counting   =         0.38666052       -0.37882945
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69892641
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87003954 eV

  energy without entropy =       -1.87003954


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


   POT+DIJ:  cpu time      0.0881: real time      0.0881
    HAMIL1:  cpu time      0.2221: real time      0.2221
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.6208: real time      0.6208
    LRDIAG:  cpu time      0.0415: real time      0.0415
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0642: real time      1.0644

 Broyden mixing:
  rms(total) = 0.67842E-06    rms(broyden)= 0.67842E-06
  rms(prec ) = 0.14760E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9072
  3.1259  2.7868  2.5254  2.4673  1.7981  1.4179  0.9942  1.0059  1.0434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068257
  -V(xc)+E(xc)   XCENC  =         0.00173902
  PAW double counting   =         0.38659332       -0.37876256
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69892666
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87003944 eV

  energy without entropy =       -1.87003944


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


 change of polarisation eV/A/(eV/A) component  1 :     3.491    -0.000    -0.000
 dielectric tensor                  component  1 :    16.448    -0.000    -0.000


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


    FORLOC:  cpu time      0.0013: real time      0.0013
    FORNL :  cpu time      0.0218: real time      0.0218
    STRESS:  cpu time      0.2935: real time      0.2984
    FORCOR:  cpu time      0.0200: real time      0.0200
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.2920: real time      0.2920
    FORCOR:  cpu time      0.0202: real time      0.0202
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.2044: real time      0.2044

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.00131  0.00592  0.00722           ( -0.00000  0.00001  0.00001)
     0.00592 -0.00213  0.00496           (  0.00001 -0.00000  0.00000)
     0.00722  0.00496  0.00283           (  0.00001  0.00000  0.00001)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00051  0.00232  0.00283
     0.00232 -0.00083  0.00194
     0.00283  0.00194  0.00111


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      5.45893      2.73446      2.73446    -0.33714 -0.00179 -0.00130 (  0.22861  4.00000)
      1.37723      1.36723      1.36723    -0.33474  0.00182  0.00132 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.67188  0.00002  0.00002




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


 Linear response to external field, progress :
  Direction:   2


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


   POT+DIJ:  cpu time      0.0960: real time      0.0960
    HAMIL1:  cpu time      0.2384: real time      0.2384
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      1.3372: real time      1.3375
    LRDIAG:  cpu time      0.0362: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time      1.7468: real time      1.7473

 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 =        -1.78610850
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78610850 eV

  energy without entropy =       -1.78610850


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2378: real time      0.2378
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9075: real time      0.9076
    LRDIAG:  cpu time      0.0361: real time      0.0361
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3606: real time      1.3609

 Broyden mixing:
  rms(total) = 0.17044E+00    rms(broyden)= 0.17044E+00
  rms(prec ) = 0.52198E+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 =        -1.81518476
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81518476 eV

  energy without entropy =       -1.81518476


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


   POT+DIJ:  cpu time      0.0894: real time      0.0894
    HAMIL1:  cpu time      0.2371: real time      0.2371
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9081: real time      0.9103
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3603: real time      1.3627

 Broyden mixing:
  rms(total) = 0.96977E-01    rms(broyden)= 0.96977E-01
  rms(prec ) = 0.28594E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2289
  2.2289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03364288
  -V(xc)+E(xc)   XCENC  =         0.00028401
  PAW double counting   =         0.10004108       -0.09880125
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74702807
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77914712 eV

  energy without entropy =       -1.77914712


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2373: real time      0.2374
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      0.9109: real time      0.9111
    LRDIAG:  cpu time      0.0356: real time      0.0356
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3634: real time      1.3638

 Broyden mixing:
  rms(total) = 0.18127E-01    rms(broyden)= 0.18127E-01
  rms(prec ) = 0.49138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2170
  1.9737  2.4604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15846677
  -V(xc)+E(xc)   XCENC  =         0.00141995
  PAW double counting   =         0.42533482       -0.41879784
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69145670
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84196653 eV

  energy without entropy =       -1.84196653


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2370: real time      0.2370
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9114: real time      0.9115
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3632: real time      1.3635

 Broyden mixing:
  rms(total) = 0.41922E-02    rms(broyden)= 0.41922E-02
  rms(prec ) = 0.67686E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4479
  2.7649  2.7649  1.8139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17951223
  -V(xc)+E(xc)   XCENC  =         0.00171664
  PAW double counting   =         0.40239701       -0.39433727
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69549151
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86522736 eV

  energy without entropy =       -1.86522736


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2371: real time      0.2372
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9613: real time      0.9634
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4132: real time      1.4156

 Broyden mixing:
  rms(total) = 0.17002E-02    rms(broyden)= 0.17002E-02
  rms(prec ) = 0.28964E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0425
  0.9531  2.9616  2.4625  1.7929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18004120
  -V(xc)+E(xc)   XCENC  =         0.00172784
  PAW double counting   =         0.37043589       -0.36252559
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69631462
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86671768 eV

  energy without entropy =       -1.86671768


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


   POT+DIJ:  cpu time      0.0894: real time      0.0895
    HAMIL1:  cpu time      0.2371: real time      0.2371
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9326: real time      0.9328
    LRDIAG:  cpu time      0.0487: real time      0.0487
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4001: real time      1.4005

 Broyden mixing:
  rms(total) = 0.21783E-03    rms(broyden)= 0.21783E-03
  rms(prec ) = 0.25750E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0047
  2.8708  1.0412  2.3938  1.9909  1.7269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18035313
  -V(xc)+E(xc)   XCENC  =         0.00173699
  PAW double counting   =         0.34969902       -0.34188106
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708381
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86788199 eV

  energy without entropy =       -1.86788199


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


   POT+DIJ:  cpu time      0.0918: real time      0.0918
    HAMIL1:  cpu time      0.2450: real time      0.2450
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      1.0030: real time      1.0031
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4657: real time      1.4660

 Broyden mixing:
  rms(total) = 0.71319E-04    rms(broyden)= 0.71319E-04
  rms(prec ) = 0.13573E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9653
  3.1204  2.5437  2.3231  1.8084  0.9982  0.9982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18038590
  -V(xc)+E(xc)   XCENC  =         0.00173714
  PAW double counting   =         0.35223045       -0.34439680
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69705858
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787368 eV

  energy without entropy =       -1.86787368


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


   POT+DIJ:  cpu time      0.0890: real time      0.0891
    HAMIL1:  cpu time      0.2376: real time      0.2377
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9279: real time      0.9280
    LRDIAG:  cpu time      0.0356: real time      0.0356
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3802: real time      1.3806

 Broyden mixing:
  rms(total) = 0.76708E-05    rms(broyden)= 0.76708E-05
  rms(prec ) = 0.14246E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0051
  3.1347  2.6787  2.5128  0.9942  0.9942  1.9098  1.8115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036238
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35150431       -0.34367345
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710490
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789918 eV

  energy without entropy =       -1.86789918


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


   POT+DIJ:  cpu time      0.0888: real time      0.0889
    HAMIL1:  cpu time      0.2294: real time      0.2294
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.7861: real time      0.7862
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2298: real time      1.2302

 Broyden mixing:
  rms(total) = 0.53820E-05    rms(broyden)= 0.53820E-05
  rms(prec ) = 0.57687E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9106
  3.1060  2.5971  2.4506  2.2717  1.8043  0.9921  0.9921  1.0710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036533
  -V(xc)+E(xc)   XCENC  =         0.00173726
  PAW double counting   =         0.35154104       -0.34370888
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710431
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86790022 eV

  energy without entropy =       -1.86790022


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


   POT+DIJ:  cpu time      0.0879: real time      0.0879
    HAMIL1:  cpu time      0.2232: real time      0.2232
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.6089: real time      0.6099
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0456: real time      1.0467

 Broyden mixing:
  rms(total) = 0.13213E-05    rms(broyden)= 0.13213E-05
  rms(prec ) = 0.15124E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9593
  3.1946  2.8399  2.5126  2.5126  1.7851  1.7851  0.9748  1.0146  1.0146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036401
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35149369       -0.34366183
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710427
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789917 eV

  energy without entropy =       -1.86789917


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


   POT+DIJ:  cpu time      0.0879: real time      0.0879
    HAMIL1:  cpu time      0.2226: real time      0.2226
    LRDIAG:  cpu time      0.0383: real time      0.0383
    LRDIIS:  cpu time      0.5588: real time      0.5589
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.9949: real time      0.9952

 Broyden mixing:
  rms(total) = 0.76506E-06    rms(broyden)= 0.76506E-06
  rms(prec ) = 0.88706E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8353
  3.1238  2.7032  2.4924  2.4924  1.8097  1.8674  0.9974  0.9974  0.9777  0.8911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036375
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35146789       -0.34363612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710463
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789936 eV

  energy without entropy =       -1.86789936


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


 change of polarisation eV/A/(eV/A) component  2 :    -0.000     3.487     0.059
 dielectric tensor                  component  2 :    -0.000    16.430     0.261


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


    FORLOC:  cpu time      0.0013: real time      0.0013
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.2919: real time      0.2931
    FORCOR:  cpu time      0.0202: real time      0.0203
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0013: real time      0.0013
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.2922: real time      0.2922
    FORCOR:  cpu time      0.0202: real time      0.0202
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2044: real time      0.2044

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00039  0.00617  0.00522           ( -0.00000  0.00000  0.00000)
     0.00617 -0.00148  0.00653           (  0.00000 -0.00000  0.00001)
     0.00522  0.00653  0.00112           (  0.00000  0.00001  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00015  0.00242  0.00205
     0.00242 -0.00058  0.00256
     0.00205  0.00256  0.00044


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      5.45893      2.73446      2.73446    -0.00160 -0.33685 -0.00527 (  0.22861  4.00000)
      1.37723      1.36723      1.36723     0.00162 -0.33451 -0.00256 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00002 -0.67136 -0.00783




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


 Linear response to external field, progress :
  Direction:   3


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


   POT+DIJ:  cpu time      0.0951: real time      0.0951
    HAMIL1:  cpu time      0.2501: real time      0.2501
    LRDIAG:  cpu time      0.0428: real time      0.0429
    LRDIIS:  cpu time      1.3262: real time      1.3273
    LRDIAG:  cpu time      0.0361: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time      1.7505: real time      1.7520

 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 =        -1.78610879
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78610879 eV

  energy without entropy =       -1.78610879


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2378: real time      0.2378
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9096: real time      0.9098
    LRDIAG:  cpu time      0.0361: real time      0.0361
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3623: real time      1.3626

 Broyden mixing:
  rms(total) = 0.17044E+00    rms(broyden)= 0.17044E+00
  rms(prec ) = 0.52198E+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 =        -1.81518122
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81518122 eV

  energy without entropy =       -1.81518122


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2375: real time      0.2376
    LRDIAG:  cpu time      0.0384: real time      0.0385
    LRDIIS:  cpu time      0.9028: real time      0.9029
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3547: real time      1.3551

 Broyden mixing:
  rms(total) = 0.96977E-01    rms(broyden)= 0.96977E-01
  rms(prec ) = 0.28594E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2289
  2.2289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03364278
  -V(xc)+E(xc)   XCENC  =         0.00028401
  PAW double counting   =         0.10004044       -0.09880062
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74702653
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77914548 eV

  energy without entropy =       -1.77914548


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2370: real time      0.2371
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9076: real time      0.9077
    LRDIAG:  cpu time      0.0396: real time      0.0396
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3634: real time      1.3638

 Broyden mixing:
  rms(total) = 0.18127E-01    rms(broyden)= 0.18127E-01
  rms(prec ) = 0.49138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2171
  1.9737  2.4605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15846593
  -V(xc)+E(xc)   XCENC  =         0.00141995
  PAW double counting   =         0.42532364       -0.41878669
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69145532
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84196435 eV

  energy without entropy =       -1.84196435


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2425: real time      0.2425
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9124: real time      0.9125
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3693: real time      1.3697

 Broyden mixing:
  rms(total) = 0.41909E-02    rms(broyden)= 0.41909E-02
  rms(prec ) = 0.67673E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4482
  2.7654  2.7654  1.8140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17951231
  -V(xc)+E(xc)   XCENC  =         0.00171664
  PAW double counting   =         0.40237926       -0.39431950
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69549009
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86522600 eV

  energy without entropy =       -1.86522600


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2367: real time      0.2367
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9652: real time      0.9654
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4172: real time      1.4176

 Broyden mixing:
  rms(total) = 0.17014E-02    rms(broyden)= 0.17014E-02
  rms(prec ) = 0.28969E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0429
  0.9543  2.9618  2.4626  1.7929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18004089
  -V(xc)+E(xc)   XCENC  =         0.00172784
  PAW double counting   =         0.37043361       -0.36252328
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69631316
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86671589 eV

  energy without entropy =       -1.86671589


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


   POT+DIJ:  cpu time      0.0890: real time      0.0890
    HAMIL1:  cpu time      0.2373: real time      0.2379
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9327: real time      0.9328
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3847: real time      1.3856

 Broyden mixing:
  rms(total) = 0.21968E-03    rms(broyden)= 0.21968E-03
  rms(prec ) = 0.25865E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0048
  2.8691  1.0435  2.3910  1.9941  1.7264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18035286
  -V(xc)+E(xc)   XCENC  =         0.00173699
  PAW double counting   =         0.34967536       -0.34185749
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708233
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86788032 eV

  energy without entropy =       -1.86788032


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2375: real time      0.2376
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      1.0086: real time      1.0087
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4609: real time      1.4613

 Broyden mixing:
  rms(total) = 0.71936E-04    rms(broyden)= 0.71936E-04
  rms(prec ) = 0.13639E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9651
  3.1198  2.5437  2.3229  1.8083  0.9979  0.9979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18038592
  -V(xc)+E(xc)   XCENC  =         0.00173714
  PAW double counting   =         0.35223608       -0.34440236
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69705664
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787170 eV

  energy without entropy =       -1.86787170


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


   POT+DIJ:  cpu time      0.0924: real time      0.0925
    HAMIL1:  cpu time      0.2525: real time      0.2525
    LRDIAG:  cpu time      0.0430: real time      0.0431
    LRDIIS:  cpu time      0.9277: real time      0.9279
    LRDIAG:  cpu time      0.0356: real time      0.0356
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4032: real time      1.4036

 Broyden mixing:
  rms(total) = 0.76044E-05    rms(broyden)= 0.76044E-05
  rms(prec ) = 0.14179E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0042
  3.1341  2.6802  2.5114  0.9943  0.9943  1.9034  1.8120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036230
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35150716       -0.34367629
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710312
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789733 eV

  energy without entropy =       -1.86789733


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2324: real time      0.2324
    LRDIAG:  cpu time      0.0382: real time      0.0382
    LRDIIS:  cpu time      0.7785: real time      0.7786
    LRDIAG:  cpu time      0.0356: real time      0.0356
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2257: real time      1.2260

 Broyden mixing:
  rms(total) = 0.54616E-05    rms(broyden)= 0.54616E-05
  rms(prec ) = 0.58341E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9106
  3.1058  1.8041  2.5964  2.4532  2.2743  1.0015  0.9840  1.0657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036519
  -V(xc)+E(xc)   XCENC  =         0.00173726
  PAW double counting   =         0.35154160       -0.34370945
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710260
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789838 eV

  energy without entropy =       -1.86789838


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


   POT+DIJ:  cpu time      0.0880: real time      0.0880
    HAMIL1:  cpu time      0.2239: real time      0.2240
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.6059: real time      0.6060
    LRDIAG:  cpu time      0.0356: real time      0.0356
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0438: real time      1.0441

 Broyden mixing:
  rms(total) = 0.13498E-05    rms(broyden)= 0.13498E-05
  rms(prec ) = 0.15382E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9598
  3.1943  2.8433  2.5108  2.5108  1.7870  1.7870  0.9754  1.0150  1.0150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036388
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35149361       -0.34366175
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710258
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789736 eV

  energy without entropy =       -1.86789736


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


   POT+DIJ:  cpu time      0.0876: real time      0.0876
    HAMIL1:  cpu time      0.2233: real time      0.2233
    LRDIAG:  cpu time      0.0385: real time      0.0386
    LRDIIS:  cpu time      0.5539: real time      0.5539
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.9908: real time      0.9910

 Broyden mixing:
  rms(total) = 0.74890E-06    rms(broyden)= 0.74890E-06
  rms(prec ) = 0.86826E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8338
  3.1253  2.7125  2.4940  2.4940  1.8107  1.8620  1.0032  1.0032  0.9746  0.8584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036361
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35146756       -0.34363580
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710294
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789754 eV

  energy without entropy =       -1.86789754


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


 change of polarisation eV/A/(eV/A) component  3 :    -0.000     0.059     3.487
 dielectric tensor                  component  3 :    -0.000     0.261    16.430


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


    FORLOC:  cpu time      0.0013: real time      0.0013
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.2936: real time      0.2981
    FORCOR:  cpu time      0.0204: real time      0.0213
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0011: real time      0.0011
    FORNL :  cpu time      0.0203: real time      0.0211
    STRESS:  cpu time      0.2867: real time      0.2916
    FORCOR:  cpu time      0.0186: real time      0.0186
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.1863: real time      0.1917

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
     0.00107  0.00720  0.00491           (  0.00000  0.00000  0.00000)
     0.00720  0.00238  0.00495           (  0.00000  0.00000  0.00000)
     0.00491  0.00494 -0.00498           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.00042  0.00282  0.00192
     0.00282  0.00093  0.00194
     0.00192  0.00194 -0.00195


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      5.45893      2.73446      2.73446    -0.00121 -0.00510 -0.33750 (  0.22861  4.00000)
      1.37723      1.36723      1.36723     0.00119 -0.00272 -0.33385 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00002 -0.00783 -0.67135




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.447705    -0.000105    -0.000004
          -0.000061    16.429814     0.260549
          -0.000062     0.260549    16.429799
 ------------------------------------------------------



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




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.447705    -0.000105    -0.000004
          -0.000061    16.429814     0.260549
          -0.000062     0.260549    16.429799
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00131    -0.00213     0.00283     0.00592     0.00496     0.00722
  y    -0.00039    -0.00148     0.00112     0.00617     0.00653     0.00522
  z     0.00107     0.00238    -0.00498     0.00720     0.00494     0.00491

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00051    -0.00083     0.00111     0.00232     0.00194     0.00283
  y    -0.00015    -0.00058     0.00044     0.00242     0.00256     0.00205
  z     0.00042     0.00093    -0.00195     0.00282     0.00194     0.00192
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -0.00120    -0.00181    -0.00131
    2    -0.00161    -0.00117    -0.00136
    3    -0.00120    -0.00119    -0.00182
 ion    2
    1     0.00120     0.00181     0.00131
    2     0.00161     0.00117     0.00136
    3     0.00120     0.00119     0.00182


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


     LOOP+:  cpu time    111.5487: real time    114.2968
    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):      111.964
                            User time (sec):      111.274
                          System time (sec):        0.690
                         Elapsed time (sec):      116.406
  
                   Maximum memory used (kb):      239112.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       158140
                          Major page faults:            3
                 Voluntary context switches:         1398
