 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.25  11:24:03
 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  0.998  0.002  0.998-   2 2.36   2 2.36   2 2.38   2 2.38
   2  0.252  0.248  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)
     0.998171487  0.001828513  0.998171487
     0.251828513  0.248171487  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) 
   0.99817149  0.00182851  0.99817149
   0.25182851  0.24817149  0.25182851
 
 position of ions in cartesian coordinates  (Angst):
   2.73446296  5.45892591  2.73446296
   1.36723148  1.37723148  1.36723148
 


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


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

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

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


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


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

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

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


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


 Maximum index for augmentation-charges         5369 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0006: real time      0.0008


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




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


    POTLOK:  cpu time      0.0253: real time      0.0271
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      0.8998: real time      0.9002
       DOS:  cpu time      0.0009: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.9505: real time      0.9530

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.6414009E+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 =        -0.00122869
  eigenvalues    EBANDS =        18.74642417
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.41400883 eV

  energy without entropy =        6.41523751  energy(sigma->0) =        6.41462317


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




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


     EDDAV:  cpu time      1.1535: real time      1.1757
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1538: real time      1.1760

 eigenvalue-minimisations  :  4904
 total energy-change (2. order) :-0.1690939E+02  (-0.1608638E+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 =         1.83580923
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.49537743 eV

  energy without entropy =      -10.49537743  energy(sigma->0) =      -10.49537743


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




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


     EDDAV:  cpu time      1.0685: real time      1.0687
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0689: real time      1.0690

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.4973971E+00  (-0.4966992E+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 =         1.33841213
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99277453 eV

  energy without entropy =      -10.99277453  energy(sigma->0) =      -10.99277453


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




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


     EDDAV:  cpu time      1.0679: real time      1.0681
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0683: real time      1.0685

 eigenvalue-minimisations  :  4552
 total energy-change (2. order) :-0.2910217E-02  (-0.2910087E-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 =         1.33550191
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99568475 eV

  energy without entropy =      -10.99568475  energy(sigma->0) =      -10.99568475


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




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


     EDDAV:  cpu time      1.0922: real time      1.0923
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1214: real time      1.1215

 eigenvalue-minimisations  :  4744
 total energy-change (2. order) :-0.2566036E-04  (-0.2566038E-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      0.0242: real time      0.0243
    SETDIJ:  cpu time      0.0247: real time      0.0247
     EDDAV:  cpu time      1.0670: real time      1.0671
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0266: real time      0.0266
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1442: real time      1.1443

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) : 0.1186063E+00  (-0.5351043E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4633782 magnetization 

 Broyden mixing:
  rms(total) = 0.28946E+00    rms(broyden)= 0.28946E+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   =       -12.80747428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45351370
  PAW double counting   =       371.34369291     -336.26032426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.80672401
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87710408 eV

  energy without entropy =      -10.87710408  energy(sigma->0) =      -10.87710408


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




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


    POTLOK:  cpu time      0.0224: real time      0.0225
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.1036: real time      1.1036
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0267: real time      0.0267
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1789: real time      1.1790

 eigenvalue-minimisations  :  4792
 total energy-change (2. order) : 0.5500753E-01  (-0.1095719E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4564567 magnetization 

 Broyden mixing:
  rms(total) = 0.16470E-01    rms(broyden)= 0.16470E-01
  rms(prec ) = 0.39741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0404
  1.6830  2.3979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.24206925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06428393
  PAW double counting   =       828.78107441     -793.83175971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.04115069
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82209655 eV

  energy without entropy =      -10.82209655  energy(sigma->0) =      -10.82209655


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




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


    POTLOK:  cpu time      0.0227: real time      0.0228
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      0.9677: real time      0.9677
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0262: real time      0.0262
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0426: real time      1.0427

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) :-0.1403348E-02  (-0.5445786E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4571061 magnetization 

 Broyden mixing:
  rms(total) = 0.87708E-02    rms(broyden)= 0.87708E-02
  rms(prec ) = 0.15008E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2175
  2.9827  1.8349  1.8349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.17298816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06439928
  PAW double counting   =       832.13409812     -797.15759747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.94359566
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82349990 eV

  energy without entropy =      -10.82349990  energy(sigma->0) =      -10.82349990


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




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


    POTLOK:  cpu time      0.0237: real time      0.0238
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0768: real time      1.0768
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0261: real time      0.0261
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1526: real time      1.1528

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) :-0.2237054E-03  (-0.1770842E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572372 magnetization 

 Broyden mixing:
  rms(total) = 0.61143E-02    rms(broyden)= 0.61143E-02
  rms(prec ) = 0.72039E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0691
  2.7894  2.3250  2.3250  0.8370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.22662457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05377467
  PAW double counting   =       841.33216268     -806.35263743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98335915
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82372360 eV

  energy without entropy =      -10.82372360  energy(sigma->0) =      -10.82372360


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




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


    POTLOK:  cpu time      0.0218: real time      0.0219
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0121: real time      1.0121
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0270: real time      0.0270
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0870: real time      1.0871

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) :-0.2055101E-04  (-0.1170163E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4571995 magnetization 

 Broyden mixing:
  rms(total) = 0.81117E-03    rms(broyden)= 0.81117E-03
  rms(prec ) = 0.15577E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9376
  2.9829  2.5275  2.0991  0.9862  1.0921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.23309633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05387553
  PAW double counting   =       833.73721533     -798.75837660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99059774
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82374416 eV

  energy without entropy =      -10.82374416  energy(sigma->0) =      -10.82374416


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




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


    POTLOK:  cpu time      0.0230: real time      0.0231
    SETDIJ:  cpu time      0.0244: real time      0.0244
     EDDAV:  cpu time      1.0557: real time      1.0558
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0271: real time      0.0271
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1319: real time      1.1320

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) :-0.2974006E-05  (-0.4562146E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572249 magnetization 

 Broyden mixing:
  rms(total) = 0.52337E-03    rms(broyden)= 0.52337E-03
  rms(prec ) = 0.63687E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1711
  3.0565  3.0565  2.7216  2.2578  1.0268  0.9074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.23252166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05383896
  PAW double counting   =       832.57508070     -797.59527301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98901457
  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      0.0239: real time      0.0240
    SETDIJ:  cpu time      0.0244: real time      0.0244
     EDDAV:  cpu time      1.0248: real time      1.0248
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0733: real time      1.0735

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) :-0.1357831E-06  (-0.4374608E-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   =       -15.23358466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05399261
  PAW double counting   =       832.01944934     -797.03968994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99027938
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82374727 eV

  energy without entropy =      -10.82374727  energy(sigma->0) =      -10.82374727


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4727       2 -83.4726
 
 
 
 E-fermi :   5.9270     XC(G=0):  -9.3221     alpha+bet :-11.7304

 val. band max:        5.7186331087   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.3226312960   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.6039981872
 Fermi energy:         5.9270062614

 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      28.4232      0.00000

 k-point     2 :       0.1667    0.0000    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      25.2960      0.00000

 k-point     3 :       0.0000    0.1667    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      22.8027      0.00000
     16      25.3518      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      25.2966      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      22.8027      0.00000
     16      25.3620      0.00000

 k-point     6 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8356      2.00000
      2       0.3170      2.00000
      3       4.6032      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      23.0778      0.00000

 k-point     7 :       0.0000    0.3333    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      23.1601      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       4.6032      2.00000
      4       4.7034      2.00000
      5       7.3292      0.00000
      6       9.0819      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      23.0841      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      23.1620      0.00000

 k-point    10 :       0.5000    0.0000    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    11 :       0.0000    0.5000    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    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      24.8730      0.00000

 k-point    15 :       0.0000    0.1667    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      24.8772      0.00000

 k-point    16 :       0.1667    0.0000    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       7.3329      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      24.8633      0.00000

 k-point    17 :       0.3333    0.1667    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    18 :       0.0000    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    19 :       0.1667    0.0000    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      20.7752      0.00000
     15      21.4789      0.00000
     16      22.4730      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      -4.9199      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    22 :       0.1667    0.3333    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    23 :       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    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      -4.9131      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    26 :      -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    27 :       0.1667    0.3333    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    28 :       0.3333    0.0000    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      14.6427      0.00000
     11      15.9868      0.00000
     12      18.3810      0.00000
     13      19.2033      0.00000
     14      20.7752      0.00000
     15      21.4789      0.00000
     16      22.4730      0.00000

 k-point    29 :       0.5000    0.1667    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    30 :       0.0000    0.5000    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    31 :       0.1667    0.0000    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    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      24.4494      0.00000

 k-point    33 :       0.5000    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.7725      2.00000
      2      -0.8612      2.00000
      3       2.9158      2.00000
      4       3.8325      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    34 :       0.1667    0.5000    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    35 :       0.3333   -0.1667   -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      24.4494      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      -3.7356      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    38 :      -0.1667    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.7725      2.00000
      2      -0.8612      2.00000
      3       2.9158      2.00000
      4       3.8325      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    39 :       0.3333    0.5000    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    40 :       0.5000    0.0000    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    41 :      -0.3333    0.1667    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    42 :       0.0000   -0.3333    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      16.9566      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    43 :       0.1667    0.0000   -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    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      -4.1457      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    46 :       0.1667   -0.3333    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      16.9566      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    47 :       0.5000   -0.1667   -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    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      16.9566      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      -4.1207      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    50 :      -0.1667    0.5000   -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    51 :       0.5000   -0.3333   -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      16.9566      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    52 :      -0.3333    0.0000    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    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      -5.2611      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    55 :       0.1667    0.0000   -0.1667
  band No.  band energies     occupation 
      1      -5.2557      2.00000
      2       1.8581      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      18.9306      0.00000
     14      21.0019      0.00000
     15      21.4720      0.00000
     16      24.1219      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      -5.2664      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    58 :      -0.3333   -0.1667   -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    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      20.6289      0.00000
     15      21.6450      0.00000
     16      21.8750      0.00000

 k-point    60 :       0.0000    0.3333    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      20.6289      0.00000
     15      21.6450      0.00000
     16      21.8756      0.00000

 k-point    61 :       0.3333    0.0000    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      21.8700      0.00000

 k-point    62 :       0.5000    0.3333    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      18.2557      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1077      0.00000

 k-point    63 :       0.0000    0.5000    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      24.0621      0.00000

 k-point    64 :       0.3333    0.0000    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      21.3954      0.00000
     16      24.0578      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      18.2557      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1176      0.00000

 k-point    66 :       0.5000    0.1667    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      24.1167      0.00000

 k-point    67 :       0.3333    0.5000    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    68 :       0.1667   -0.3333   -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      18.2557      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1370      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      24.0621      0.00000

 k-point    70 :       0.0000    0.3333    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      18.2557      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1264      0.00000

 k-point    71 :      -0.3333    0.1667   -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      24.1171      0.00000

 k-point    72 :       0.1667    0.5000    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    73 :       0.5000    0.0000    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      24.0579      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      -2.9966      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    76 :       0.3333    0.0000   -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    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      -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    79 :       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    80 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1247      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      -2.1247      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    82 :       0.5000    0.0000    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    83 :       0.5000    0.3333    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    84 :       0.1667    0.5000    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    85 :       0.3333    0.1667    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    86 :       0.3333    0.1667   -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      23.2971      0.00000

 k-point    87 :       0.5000    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    88 :       0.1667   -0.3333   -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    89 :       0.1667    0.3333   -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    90 :       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      23.2971      0.00000

 k-point    91 :       0.3333    0.5000    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    92 :      -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    93 :      -0.3333    0.1667   -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    94 :       0.1667    0.3333    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    95 :      -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    96 :       0.1667   -0.3333    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    97 :       0.3333    0.1667   -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    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      -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   100 :       0.3333   -0.1667   -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   101 :       0.5000   -0.3333    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   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      -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   104 :       0.3333    0.5000   -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   105 :       0.5000   -0.1667    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   106 :      -0.1667   -0.3333    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   107 :      -0.3333    0.5000    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   108 :       0.1667   -0.3333    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   109 :       0.5000    0.1667   -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

 k-point   110 :       0.5000    0.3333   -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   111 :      -0.3333    0.1667    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   112 :       0.1667    0.5000   -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


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


 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  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 25.722  35.892  -0.001  -0.000   0.000  -0.002  -0.000   0.000
 -0.001  -0.001   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
  0.000   0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.790
 -0.001  -0.002   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
  0.000   0.000  -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  -0.040  -0.000  -0.000   0.013   0.000   0.000
 -2.062   0.881   0.021   0.000   0.000  -0.006  -0.000  -0.000
 -0.040   0.021   2.910  -0.000  -0.000  -0.650  -0.000  -0.000
 -0.000   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
  0.013  -0.006  -0.650   0.000   0.000   0.154  -0.000  -0.000
  0.000  -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


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


    CHARGE:  cpu time      0.0263: real time      0.0263
    FORLOC:  cpu time      0.0011: real time      0.0011
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.2949: real time      0.2949
    FORCOR:  cpu time      0.0243: real time      0.0243
    FORHAR:  cpu time      0.0047: real time      0.0047
    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     -75.63426   -75.66355   -75.63426     0.00000     0.00000    -1.54946
  Hartree     5.07855     5.07683     5.07855    -0.00000     0.00000    -0.17722
  E(xc)     -25.25526   -25.25484   -25.25526     0.00000     0.00000     0.01326
  Local     -29.55084   -29.52015   -29.55084     0.00001     0.00000     1.63619
  n-local    77.38549    77.37641    77.38549    -0.00000     0.00000    -0.31765
  augment   -11.62073   -11.62027   -11.62073    -0.00000    -0.00000     0.01402
  Kinetic    56.32175    56.32422    56.32175     0.00000    -0.00000     0.20270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01753     0.01149     0.01753     0.00001    -0.00000    -0.17815
  in kB       0.68675     0.45002     0.68673     0.00022    -0.00017    -6.97979
  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
 -----------------------------------------------------------------------------------------------
   0.537E-05 -.469E+00 -.209E-04   0.182E-14 0.472E+00 0.316E-14   -.241E-05 0.259E+00 0.124E-04   -.265E-05 0.885E-04 0.788E-05
   -.704E-05 0.469E+00 -.575E-05   -.195E-14 -.472E+00 -.302E-14   0.369E-05 -.259E+00 0.495E-05   0.304E-05 -.885E-04 0.681E-06
 -----------------------------------------------------------------------------------------------
   -.167E-05 0.197E-05 -.267E-04   -.131E-15 0.000E+00 0.148E-15   0.129E-05 -.201E-05 0.173E-04   0.394E-06 -.805E-08 0.856E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.73446      5.45893      2.73446         0.000000      0.262314     -0.000000
      1.36723      1.37723      1.36723        -0.000000     -0.262314      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.82374727 eV

  energy  without entropy=      -10.82374727  energy(sigma->0) =      -10.82374727
 


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


    POTLOK:  cpu time      0.0486: real time      0.0486


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


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


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


    HAMIL1:  cpu time      0.1147: real time      0.1148
    LRDIAG:  cpu time      0.0365: real time      0.0365
    LRDIIS:  cpu time      1.4412: real time      1.4446
    --------------------------------------------
      LOOP:  cpu time      1.5925: real time      1.5960

  free energy    TOTEN  =       -37.02583757 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1149: real time      0.1375
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      0.9218: real time      0.9220
    --------------------------------------------
      LOOP:  cpu time      1.0758: real time      1.0986

  free energy    TOTEN  =       -30.95593778 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1153: real time      0.1375
    LRDIAG:  cpu time      0.0475: real time      0.0475
    LRDIIS:  cpu time      0.9196: real time      0.9204
    --------------------------------------------
      LOOP:  cpu time      1.0824: real time      1.1055

  free energy    TOTEN  =       -30.93153033 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0386: real time      0.0610
    LRDIIS:  cpu time      0.9524: real time      0.9525
    --------------------------------------------
      LOOP:  cpu time      0.9910: real time      1.0135

  free energy    TOTEN  =       -30.93006336 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0372: real time      0.0607
    LRDIIS:  cpu time      0.9677: real time      0.9684
    --------------------------------------------
      LOOP:  cpu time      1.0050: real time      1.0291

  free energy    TOTEN  =       -30.93002524 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0372: real time      0.0611
    LRDIIS:  cpu time      0.9923: real time      0.9923
    --------------------------------------------
      LOOP:  cpu time      1.0295: real time      1.0534

  free energy    TOTEN  =       -30.93002359 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0372: real time      0.0639
    LRDIIS:  cpu time      0.9379: real time      0.9380
    --------------------------------------------
      LOOP:  cpu time      0.9751: real time      1.0019

  free energy    TOTEN  =       -30.93002349 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1176: real time      0.1177
    LRDIAG:  cpu time      0.0363: real time      0.0363
    LRDIIS:  cpu time      1.4840: real time      1.4878
    --------------------------------------------
      LOOP:  cpu time      1.6379: real time      1.6420

  free energy    TOTEN  =       -36.93452058 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1161: real time      0.1399
    LRDIAG:  cpu time      0.0362: real time      0.0362
    LRDIIS:  cpu time      0.9426: real time      0.9451
    --------------------------------------------
      LOOP:  cpu time      1.0949: real time      1.1212

  free energy    TOTEN  =       -31.06852567 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1154: real time      0.1387
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9276: real time      0.9308
    --------------------------------------------
      LOOP:  cpu time      1.0814: real time      1.1080

  free energy    TOTEN  =       -30.94520105 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0370: real time      0.0610
    LRDIIS:  cpu time      0.9631: real time      0.9675
    --------------------------------------------
      LOOP:  cpu time      1.0002: real time      1.0285

  free energy    TOTEN  =       -30.93689403 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0370: real time      0.0606
    LRDIIS:  cpu time      0.9763: real time      0.9827
    --------------------------------------------
      LOOP:  cpu time      1.0133: real time      1.0433

  free energy    TOTEN  =       -30.93686651 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0377: real time      0.0621
    LRDIIS:  cpu time      1.0059: real time      1.0124
    --------------------------------------------
      LOOP:  cpu time      1.0436: real time      1.0745

  free energy    TOTEN  =       -30.93687004 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0378: real time      0.0622
    LRDIIS:  cpu time      0.9374: real time      0.9451
    --------------------------------------------
      LOOP:  cpu time      0.9753: real time      1.0072

  free energy    TOTEN  =       -30.93687172 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0371: real time      0.0613
    LRDIIS:  cpu time      0.8430: real time      0.8431
    --------------------------------------------
      LOOP:  cpu time      0.8802: real time      0.9044

  free energy    TOTEN  =       -30.93687007 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0373: real time      0.0620
    LRDIIS:  cpu time      0.7361: real time      0.7407
    --------------------------------------------
      LOOP:  cpu time      0.7734: real time      0.8027

  free energy    TOTEN  =       -30.93687159 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0371: real time      0.0614
    LRDIIS:  cpu time      0.7088: real time      0.7088
    --------------------------------------------
      LOOP:  cpu time      0.7460: real time      0.7703

  free energy    TOTEN  =       -30.93687093 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0373: real time      0.0614
    LRDIIS:  cpu time      0.6692: real time      0.6749
    --------------------------------------------
      LOOP:  cpu time      0.7065: real time      0.7363

  free energy    TOTEN  =       -30.93687163 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0372: real time      0.0617
    LRDIIS:  cpu time      0.6567: real time      0.6612
    --------------------------------------------
      LOOP:  cpu time      0.6939: real time      0.7228

  free energy    TOTEN  =       -30.93687054 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1159: real time      0.1161
    LRDIAG:  cpu time      0.0362: real time      0.0363
    LRDIIS:  cpu time      1.4299: real time      1.4355
    --------------------------------------------
      LOOP:  cpu time      1.5822: real time      1.5881

  free energy    TOTEN  =       -37.15870764 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1150: real time      0.1397
    LRDIAG:  cpu time      0.0380: real time      0.0425
    LRDIIS:  cpu time      0.9274: real time      0.9286
    --------------------------------------------
      LOOP:  cpu time      1.0805: real time      1.1108

  free energy    TOTEN  =       -30.95624274 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1178: real time      0.1475
    LRDIAG:  cpu time      0.0359: real time      0.0359
    LRDIIS:  cpu time      0.9114: real time      0.9137
    --------------------------------------------
      LOOP:  cpu time      1.0650: real time      1.0971

  free energy    TOTEN  =       -30.93154081 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0380: real time      0.0642
    LRDIIS:  cpu time      0.9529: real time      0.9548
    --------------------------------------------
      LOOP:  cpu time      0.9909: real time      1.0190

  free energy    TOTEN  =       -30.93006361 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0374: real time      0.0623
    LRDIIS:  cpu time      0.9665: real time      0.9666
    --------------------------------------------
      LOOP:  cpu time      1.0038: real time      1.0288

  free energy    TOTEN  =       -30.93002527 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0403: real time      0.0657
    LRDIIS:  cpu time      0.9911: real time      0.9912
    --------------------------------------------
      LOOP:  cpu time      1.0314: real time      1.0569

  free energy    TOTEN  =       -30.93002377 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0403: real time      0.0654
    LRDIIS:  cpu time      0.9337: real time      0.9337
    --------------------------------------------
      LOOP:  cpu time      0.9740: real time      0.9991

  free energy    TOTEN  =       -30.93002370 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      0.0953: real time      0.0953
    HAMIL1:  cpu time      0.2318: real time      0.2318
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      1.3561: real time      1.3564
    LRDIAG:  cpu time      0.0361: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time      1.7579: real time      1.7585

 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 =        -1.78610869
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78610869 eV

  energy without entropy =       -1.78610869


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


   POT+DIJ:  cpu time      0.0899: real time      0.0900
    HAMIL1:  cpu time      0.2436: real time      0.2436
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9252: real time      0.9281
    LRDIAG:  cpu time      0.0363: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time      1.3339: real time      1.3372

 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 =        -1.81518109
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81518109 eV

  energy without entropy =       -1.81518109


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


   POT+DIJ:  cpu time      0.0877: real time      0.0877
    HAMIL1:  cpu time      0.2452: real time      0.2452
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.9293: real time      0.9293
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.3372: real time      1.3374

 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 =        -1.81541649
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541649 eV

  energy without entropy =       -1.81541649


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


   POT+DIJ:  cpu time      0.0898: real time      0.0898
    HAMIL1:  cpu time      0.2357: real time      0.2357
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9696: real time      0.9696
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.3696: real time      1.3699

 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 =        -1.81541802
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541802 eV

  energy without entropy =       -1.81541802


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


   POT+DIJ:  cpu time      0.0893: real time      0.0893
    HAMIL1:  cpu time      0.2317: real time      0.2318
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9544: real time      0.9544
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.3500: real time      1.3503

 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 =        -1.81541804
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541804 eV

  energy without entropy =       -1.81541804


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


 change of polarisation eV/A/(eV/A) component  1 :     3.631    -0.000     0.058
 dielectric tensor                  component  1 :    17.067    -0.000     0.255


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


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


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


   POT+DIJ:  cpu time      0.0928: real time      0.0928
    HAMIL1:  cpu time      0.2346: real time      0.2346
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      1.3415: real time      1.3416
    LRDIAG:  cpu time      0.0378: real time      0.0378
    --------------------------------------------
      LOOP:  cpu time      1.7455: real time      1.7459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.78957908
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78957908 eV

  energy without entropy =       -1.78957908


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


   POT+DIJ:  cpu time      0.0915: real time      0.0915
    HAMIL1:  cpu time      0.2467: real time      0.2467
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9234: real time      0.9265
    LRDIAG:  cpu time      0.0360: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time      1.3364: real time      1.3396

 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 =        -1.81762937
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81762937 eV

  energy without entropy =       -1.81762937


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2461: real time      0.2461
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9441: real time      0.9441
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.3538: real time      1.3541

 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 =        -1.81787442
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787442 eV

  energy without entropy =       -1.81787442


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


   POT+DIJ:  cpu time      0.0911: real time      0.0911
    HAMIL1:  cpu time      0.2378: real time      0.2378
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9758: real time      0.9778
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.3793: real time      1.3814

 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 =        -1.81787605
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787605 eV

  energy without entropy =       -1.81787605


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2333: real time      0.2333
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9484: real time      0.9485
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.3449: real time      1.3452

 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 =        -1.81787607
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787607 eV

  energy without entropy =       -1.81787607


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


 change of polarisation eV/A/(eV/A) component  2 :    -0.000     3.636    -0.000
 dielectric tensor                  component  2 :    -0.000    17.088    -0.000


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


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


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


   POT+DIJ:  cpu time      0.0913: real time      0.0913
    HAMIL1:  cpu time      0.2290: real time      0.2290
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      1.3372: real time      1.3373
    LRDIAG:  cpu time      0.0364: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time      1.7327: real time      1.7332

 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 =        -1.78610858
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78610858 eV

  energy without entropy =       -1.78610858


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


   POT+DIJ:  cpu time      0.0898: real time      0.0898
    HAMIL1:  cpu time      0.2386: real time      0.2386
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9107: real time      0.9156
    LRDIAG:  cpu time      0.0363: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time      1.3142: real time      1.3193

 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 =        -1.81518740
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81518740 eV

  energy without entropy =       -1.81518740


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


   POT+DIJ:  cpu time      0.0894: real time      0.0894
    HAMIL1:  cpu time      0.2407: real time      0.2407
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9312: real time      0.9312
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.3360: real time      1.3363

 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 =        -1.81541709
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541709 eV

  energy without entropy =       -1.81541709


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2322: real time      0.2321
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9668: real time      0.9669
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.3632: real time      1.3632

 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 =        -1.81541861
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541861 eV

  energy without entropy =       -1.81541861


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


   POT+DIJ:  cpu time      0.0888: real time      0.0890
    HAMIL1:  cpu time      0.2367: real time      0.2367
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9475: real time      0.9475
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.3478: real time      1.3482

 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 =        -1.81541863
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541863 eV

  energy without entropy =       -1.81541863


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


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


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




 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
          17.066691    -0.000064     0.255317
          -0.000036    17.088447    -0.000097
           0.255317    -0.000063    17.066697
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1


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


   POT+DIJ:  cpu time      0.0930: real time      0.0930
    HAMIL1:  cpu time      0.2277: real time      0.2277
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      1.3518: real time      1.3518
    LRDIAG:  cpu time      0.0361: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time      1.7471: real time      1.7475

 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 =        -1.78610869
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78610869 eV

  energy without entropy =       -1.78610869


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2400: real time      0.2400
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9307: real time      0.9308
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3875: real time      1.3878

 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 =        -1.81518109
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81518109 eV

  energy without entropy =       -1.81518109


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


   POT+DIJ:  cpu time      0.0896: real time      0.0896
    HAMIL1:  cpu time      0.2412: real time      0.2412
    LRDIAG:  cpu time      0.0393: real time      0.0393
    LRDIIS:  cpu time      0.9210: real time      0.9211
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3785: real time      1.3787

 Broyden mixing:
  rms(total) = 0.96978E-01    rms(broyden)= 0.96978E-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   =        -0.03364276
  -V(xc)+E(xc)   XCENC  =         0.00028401
  PAW double counting   =         0.10003905       -0.09879922
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74702693
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77914585 eV

  energy without entropy =       -1.77914585


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2409: real time      0.2409
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9281: real time      0.9282
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3846: real time      1.3848

 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
  1.9739  2.4602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15846918
  -V(xc)+E(xc)   XCENC  =         0.00141997
  PAW double counting   =         0.42535467       -0.41881765
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69145456
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84196675 eV

  energy without entropy =       -1.84196675


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2422: real time      0.2422
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9322: real time      0.9323
    LRDIAG:  cpu time      0.0356: real time      0.0356
    MIXING:  cpu time      0.0013: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3901: real time      1.3903

 Broyden mixing:
  rms(total) = 0.41911E-02    rms(broyden)= 0.41911E-02
  rms(prec ) = 0.67678E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4487
  2.7659  2.7659  1.8144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17951047
  -V(xc)+E(xc)   XCENC  =         0.00171663
  PAW double counting   =         0.40240092       -0.39434133
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69549120
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86522546 eV

  energy without entropy =       -1.86522546


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2423: real time      0.2423
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.9804: real time      0.9804
    LRDIAG:  cpu time      0.0386: real time      0.0386
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4413: real time      1.4415

 Broyden mixing:
  rms(total) = 0.17017E-02    rms(broyden)= 0.17017E-02
  rms(prec ) = 0.28967E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0429
  0.9541  2.9620  2.4627  1.7929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18004264
  -V(xc)+E(xc)   XCENC  =         0.00172786
  PAW double counting   =         0.37043923       -0.36252888
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69631368
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86671811 eV

  energy without entropy =       -1.86671811


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


   POT+DIJ:  cpu time      0.0884: real time      0.0884
    HAMIL1:  cpu time      0.2480: real time      0.2481
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9325: real time      0.9327
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3971: real time      1.3975

 Broyden mixing:
  rms(total) = 0.21978E-03    rms(broyden)= 0.21978E-03
  rms(prec ) = 0.25883E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0039
  2.8699  1.0438  2.3916  1.9900  1.7242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18035264
  -V(xc)+E(xc)   XCENC  =         0.00173699
  PAW double counting   =         0.34967130       -0.34185343
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708323
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86788102 eV

  energy without entropy =       -1.86788102


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


   POT+DIJ:  cpu time      0.0899: real time      0.0899
    HAMIL1:  cpu time      0.2448: real time      0.2448
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9971: real time      0.9971
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4583: real time      1.4585

 Broyden mixing:
  rms(total) = 0.71983E-04    rms(broyden)= 0.71983E-04
  rms(prec ) = 0.13689E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9651
  3.1199  2.5438  2.3225  1.8084  0.9979  0.9979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18038634
  -V(xc)+E(xc)   XCENC  =         0.00173714
  PAW double counting   =         0.35223522       -0.34440151
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69705723
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787272 eV

  energy without entropy =       -1.86787272


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


   POT+DIJ:  cpu time      0.0900: real time      0.0900
    HAMIL1:  cpu time      0.2320: real time      0.2320
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.8886: real time      0.8887
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3369: real time      1.3372

 Broyden mixing:
  rms(total) = 0.76015E-05    rms(broyden)= 0.76015E-05
  rms(prec ) = 0.14171E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0038
  3.1340  2.6796  2.5113  0.9942  0.9942  1.9004  1.8126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036235
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35150651       -0.34367564
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710393
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789818 eV

  energy without entropy =       -1.86789818


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2257: real time      0.2312
    LRDIAG:  cpu time      0.0392: real time      0.0392
    LRDIIS:  cpu time      0.7950: real time      0.7950
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2365: real time      1.2422

 Broyden mixing:
  rms(total) = 0.54860E-05    rms(broyden)= 0.54860E-05
  rms(prec ) = 0.58610E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9103
  3.1058  1.8043  2.5982  2.4541  2.2715  1.0023  0.9830  1.0635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036524
  -V(xc)+E(xc)   XCENC  =         0.00173726
  PAW double counting   =         0.35154230       -0.34371015
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710340
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789923 eV

  energy without entropy =       -1.86789923


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


   POT+DIJ:  cpu time      0.0908: real time      0.0908
    HAMIL1:  cpu time      0.2403: real time      0.2402
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      0.6085: real time      0.6085
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0664: real time      1.0666

 Broyden mixing:
  rms(total) = 0.13704E-05    rms(broyden)= 0.13704E-05
  rms(prec ) = 0.15569E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9585
  3.1922  2.8352  2.5118  2.5118  1.7856  1.7856  0.9755  1.0146  1.0146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036393
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35149425       -0.34366239
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710337
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789821 eV

  energy without entropy =       -1.86789821


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


   POT+DIJ:  cpu time      0.0907: real time      0.0908
    HAMIL1:  cpu time      0.2393: real time      0.2393
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.5783: real time      0.5783
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0348: real time      1.0351

 Broyden mixing:
  rms(total) = 0.75595E-06    rms(broyden)= 0.75595E-06
  rms(prec ) = 0.87559E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8330
  3.1250  2.7084  2.4943  2.4943  1.8108  1.8597  1.0004  1.0004  0.9788  0.8583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036366
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35146803       -0.34363626
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710374
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789839 eV

  energy without entropy =       -1.86789839


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


 change of polarisation eV/A/(eV/A) component  1 :     3.487    -0.000     0.059
 dielectric tensor                  component  1 :    16.430    -0.000     0.261


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


    FORLOC:  cpu time      0.0010: real time      0.0010
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.2946: real time      0.2946
    FORCOR:  cpu time      0.0216: real time      0.0216
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0010: real time      0.0010
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.2947: real time      0.2948
    FORCOR:  cpu time      0.0216: real time      0.0216
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2031: real time      0.2031

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.00135  0.00574  0.00680           ( -0.00000  0.00001  0.00001)
     0.00574 -0.00190  0.00526           (  0.00001 -0.00000  0.00000)
     0.00680  0.00526  0.00264           (  0.00001  0.00000  0.00001)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00053  0.00225  0.00267
     0.00225 -0.00074  0.00206
     0.00267  0.00206  0.00104


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      2.73446      5.45893      2.73446    -0.33688 -0.00166 -0.00517 (  0.22861  4.00000)
      1.36723      1.37723      1.36723    -0.33448  0.00165 -0.00266 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.67135 -0.00001 -0.00783




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


 Linear response to external field, progress :
  Direction:   2


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


   POT+DIJ:  cpu time      0.0930: real time      0.0930
    HAMIL1:  cpu time      0.2321: real time      0.2321
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      1.3301: real time      1.3302
    LRDIAG:  cpu time      0.0365: real time      0.0365
    --------------------------------------------
      LOOP:  cpu time      1.7309: real time      1.7313

 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 =        -1.78957908
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78957908 eV

  energy without entropy =       -1.78957908


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2400: real time      0.2400
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9184: real time      0.9184
    LRDIAG:  cpu time      0.0366: real time      0.0366
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3749: real time      1.3751

 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 =        -1.81762937
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81762937 eV

  energy without entropy =       -1.81762937


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2396: real time      0.2396
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9301: real time      0.9302
    LRDIAG:  cpu time      0.0356: real time      0.0356
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3857: real time      1.3859

 Broyden mixing:
  rms(total) = 0.97065E-01    rms(broyden)= 0.97065E-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   =        -0.03379079
  -V(xc)+E(xc)   XCENC  =         0.00028476
  PAW double counting   =         0.10279848       -0.10156144
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74898149
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78125047 eV

  energy without entropy =       -1.78125047


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


   POT+DIJ:  cpu time      0.0890: real time      0.0890
    HAMIL1:  cpu time      0.2405: real time      0.2405
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9521: real time      0.9522
    LRDIAG:  cpu time      0.0388: real time      0.0388
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4115: real time      1.4117

 Broyden mixing:
  rms(total) = 0.18357E-01    rms(broyden)= 0.18357E-01
  rms(prec ) = 0.49616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1855
  1.9314  2.4395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15833911
  -V(xc)+E(xc)   XCENC  =         0.00141724
  PAW double counting   =         0.44848086       -0.44197087
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69337700
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84378890 eV

  energy without entropy =       -1.84378890


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2434: real time      0.2434
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9392: real time      0.9393
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3982: real time      1.3984

 Broyden mixing:
  rms(total) = 0.43577E-02    rms(broyden)= 0.43577E-02
  rms(prec ) = 0.73206E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2480
  2.5168  2.5168  1.7102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17950147
  -V(xc)+E(xc)   XCENC  =         0.00171304
  PAW double counting   =         0.44352285       -0.43549000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69717767
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86693325 eV

  energy without entropy =       -1.86693325


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2392: real time      0.2392
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9797: real time      0.9798
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4348: real time      1.4350

 Broyden mixing:
  rms(total) = 0.18158E-02    rms(broyden)= 0.18158E-02
  rms(prec ) = 0.30806E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9896
  2.7418  2.3604  1.2280  1.6283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18034884
  -V(xc)+E(xc)   XCENC  =         0.00172935
  PAW double counting   =         0.40754056       -0.39962253
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69810763
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86880908 eV

  energy without entropy =       -1.86880908


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2426: real time      0.2426
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9345: real time      0.9396
    LRDIAG:  cpu time      0.0362: real time      0.0362
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3934: real time      1.3986

 Broyden mixing:
  rms(total) = 0.28275E-03    rms(broyden)= 0.28275E-03
  rms(prec ) = 0.71168E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9056
  2.9129  2.4405  1.7999  1.1033  1.2712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18064615
  -V(xc)+E(xc)   XCENC  =         0.00173779
  PAW double counting   =         0.38886505       -0.38102128
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69878898
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86985358 eV

  energy without entropy =       -1.86985358


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


   POT+DIJ:  cpu time      0.0895: real time      0.0895
    HAMIL1:  cpu time      0.2530: real time      0.2531
    LRDIAG:  cpu time      0.0440: real time      0.0440
    LRDIIS:  cpu time      0.9655: real time      0.9656
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4409: real time      1.4412

 Broyden mixing:
  rms(total) = 0.69670E-04    rms(broyden)= 0.69670E-04
  rms(prec ) = 0.11593E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9309
  3.0785  2.4940  1.0003  1.8456  1.8456  1.3212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068879
  -V(xc)+E(xc)   XCENC  =         0.00173886
  PAW double counting   =         0.38621133       -0.37838493
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69889653
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87002005 eV

  energy without entropy =       -1.87002005


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


   POT+DIJ:  cpu time      0.0877: real time      0.0877
    HAMIL1:  cpu time      0.2256: real time      0.2256
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9730: real time      0.9771
    LRDIAG:  cpu time      0.0383: real time      0.0383
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4167: real time      1.4210

 Broyden mixing:
  rms(total) = 0.31408E-04    rms(broyden)= 0.31408E-04
  rms(prec ) = 0.39940E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9305
  3.1064  2.6622  2.4691  1.7996  0.9862  1.0660  1.4242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18067750
  -V(xc)+E(xc)   XCENC  =         0.00173901
  PAW double counting   =         0.38633619       -0.37850760
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69893254
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87004244 eV

  energy without entropy =       -1.87004244


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


   POT+DIJ:  cpu time      0.0900: real time      0.0900
    HAMIL1:  cpu time      0.2570: real time      0.2570
    LRDIAG:  cpu time      0.0443: real time      0.0443
    LRDIIS:  cpu time      0.8414: real time      0.8415
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3213: real time      1.3215

 Broyden mixing:
  rms(total) = 0.43669E-05    rms(broyden)= 0.43669E-05
  rms(prec ) = 0.47090E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8914
  3.1091  2.5748  2.4084  1.8207  1.8207  1.0027  1.0027  1.3917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068325
  -V(xc)+E(xc)   XCENC  =         0.00173902
  PAW double counting   =         0.38666032       -0.37882924
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69892701
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87004017 eV

  energy without entropy =       -1.87004017


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


   POT+DIJ:  cpu time      0.0909: real time      0.0909
    HAMIL1:  cpu time      0.2419: real time      0.2419
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.6319: real time      0.6319
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0921: real time      1.0923

 Broyden mixing:
  rms(total) = 0.68228E-06    rms(broyden)= 0.68228E-06
  rms(prec ) = 0.14855E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9072
  3.1266  2.7838  2.5300  2.4649  1.7981  1.4179  0.9934  1.0061  1.0444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068260
  -V(xc)+E(xc)   XCENC  =         0.00173902
  PAW double counting   =         0.38659306       -0.37876229
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69892725
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87004006 eV

  energy without entropy =       -1.87004006


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


 change of polarisation eV/A/(eV/A) component  2 :    -0.000     3.491    -0.000
 dielectric tensor                  component  2 :    -0.000    16.448    -0.000


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


    FORLOC:  cpu time      0.0010: real time      0.0010
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.2942: real time      0.2942
    FORCOR:  cpu time      0.0203: real time      0.0203
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0010: real time      0.0010
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.2943: real time      0.2943
    FORCOR:  cpu time      0.0203: real time      0.0203
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2025: real time      0.2025

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00062  0.00636  0.00496           ( -0.00000  0.00000  0.00000)
     0.00636 -0.00146  0.00688           (  0.00000 -0.00000  0.00001)
     0.00496  0.00688  0.00131           (  0.00000  0.00001  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00024  0.00249  0.00194
     0.00249 -0.00057  0.00270
     0.00194  0.00270  0.00051


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      2.73446      5.45893      2.73446    -0.00170 -0.33714 -0.00139 (  0.22861  4.00000)
      1.36723      1.37723      1.36723     0.00172 -0.33474  0.00141 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00002 -0.67188  0.00002




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


 Linear response to external field, progress :
  Direction:   3


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


   POT+DIJ:  cpu time      0.0917: real time      0.0917
    HAMIL1:  cpu time      0.2405: real time      0.2405
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      1.3322: real time      1.3323
    LRDIAG:  cpu time      0.0363: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time      1.7398: real time      1.7402

 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 =        -1.78610858
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78610858 eV

  energy without entropy =       -1.78610858


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


   POT+DIJ:  cpu time      0.0884: real time      0.0884
    HAMIL1:  cpu time      0.2385: real time      0.2385
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      0.9161: real time      0.9162
    LRDIAG:  cpu time      0.0364: real time      0.0364
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3702: real time      1.3704

 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 =        -1.81518740
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81518740 eV

  energy without entropy =       -1.81518740


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


   POT+DIJ:  cpu time      0.0883: real time      0.0884
    HAMIL1:  cpu time      0.2396: real time      0.2396
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9121: real time      0.9122
    LRDIAG:  cpu time      0.0360: real time      0.0361
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3668: real time      1.3672

 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   =        -0.03364284
  -V(xc)+E(xc)   XCENC  =         0.00028401
  PAW double counting   =         0.10003855       -0.09879873
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74702776
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77914677 eV

  energy without entropy =       -1.77914677


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


   POT+DIJ:  cpu time      0.0882: real time      0.0882
    HAMIL1:  cpu time      0.2388: real time      0.2388
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      0.9125: real time      0.9126
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3666: real time      1.3668

 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  2.4604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15846655
  -V(xc)+E(xc)   XCENC  =         0.00141995
  PAW double counting   =         0.42533502       -0.41879804
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69145634
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84196596 eV

  energy without entropy =       -1.84196596


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


   POT+DIJ:  cpu time      0.0882: real time      0.0882
    HAMIL1:  cpu time      0.2390: real time      0.2393
    LRDIAG:  cpu time      0.0394: real time      0.0394
    LRDIIS:  cpu time      0.9125: real time      0.9126
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3673: real time      1.3678

 Broyden mixing:
  rms(total) = 0.41918E-02    rms(broyden)= 0.41918E-02
  rms(prec ) = 0.67678E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4484
  2.7655  2.7655  1.8141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17951251
  -V(xc)+E(xc)   XCENC  =         0.00171665
  PAW double counting   =         0.40239648       -0.39433671
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69549132
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86522741 eV

  energy without entropy =       -1.86522741


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2375: real time      0.2376
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      0.9935: real time      0.9935
    LRDIAG:  cpu time      0.0397: real time      0.0397
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4518: real time      1.4520

 Broyden mixing:
  rms(total) = 0.17007E-02    rms(broyden)= 0.17007E-02
  rms(prec ) = 0.28964E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0427
  0.9537  2.9615  2.4626  1.7929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18004103
  -V(xc)+E(xc)   XCENC  =         0.00172784
  PAW double counting   =         0.37043634       -0.36252602
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69631461
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86671747 eV

  energy without entropy =       -1.86671747


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


   POT+DIJ:  cpu time      0.0914: real time      0.0914
    HAMIL1:  cpu time      0.2409: real time      0.2409
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9361: real time      0.9361
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3953: real time      1.3955

 Broyden mixing:
  rms(total) = 0.21885E-03    rms(broyden)= 0.21885E-03
  rms(prec ) = 0.25813E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0051
  2.8700  1.0424  2.3920  1.9939  1.7272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18035307
  -V(xc)+E(xc)   XCENC  =         0.00173699
  PAW double counting   =         0.34968778       -0.34186987
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708350
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86788167 eV

  energy without entropy =       -1.86788167


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2373: real time      0.2373
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9981: real time      0.9981
    LRDIAG:  cpu time      0.0361: real time      0.0361
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4512: real time      1.4515

 Broyden mixing:
  rms(total) = 0.71600E-04    rms(broyden)= 0.71600E-04
  rms(prec ) = 0.13586E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9651
  3.1200  2.5436  2.3225  1.8084  0.9981  0.9981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18038603
  -V(xc)+E(xc)   XCENC  =         0.00173714
  PAW double counting   =         0.35223390       -0.34440021
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69705817
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787337 eV

  energy without entropy =       -1.86787337


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


   POT+DIJ:  cpu time      0.0874: real time      0.0874
    HAMIL1:  cpu time      0.2243: real time      0.2243
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.8903: real time      0.8904
    LRDIAG:  cpu time      0.0424: real time      0.0481
    MIXING:  cpu time      0.0015: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3405: real time      1.3565

 Broyden mixing:
  rms(total) = 0.76571E-05    rms(broyden)= 0.76571E-05
  rms(prec ) = 0.14239E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0047
  3.1342  2.6796  2.5121  0.9942  0.9942  1.9071  1.8117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036241
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35150624       -0.34367537
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710451
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789883 eV

  energy without entropy =       -1.86789883


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


   POT+DIJ:  cpu time      0.0883: real time      0.0953
    HAMIL1:  cpu time      0.2162: real time      0.2292
    LRDIAG:  cpu time      0.0353: real time      0.0353
    LRDIIS:  cpu time      0.6708: real time      0.7198
    LRDIAG:  cpu time      0.0363: real time      0.0379
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0960: real time      1.1667

 Broyden mixing:
  rms(total) = 0.54304E-05    rms(broyden)= 0.54304E-05
  rms(prec ) = 0.58097E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9106
  3.1059  2.5980  2.4529  2.2719  1.8042  0.9999  0.9853  1.0663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036533
  -V(xc)+E(xc)   XCENC  =         0.00173726
  PAW double counting   =         0.35154178       -0.34370962
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710395
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789987 eV

  energy without entropy =       -1.86789987


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


   POT+DIJ:  cpu time      0.0853: real time      0.0881
    HAMIL1:  cpu time      0.2155: real time      0.2220
    LRDIAG:  cpu time      0.0367: real time      0.0367
    LRDIIS:  cpu time      0.5416: real time      0.5666
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.9617: real time      0.9961

 Broyden mixing:
  rms(total) = 0.13428E-05    rms(broyden)= 0.13428E-05
  rms(prec ) = 0.15319E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9598
  3.1937  2.8393  2.5120  2.5120  1.7880  1.7880  0.9757  1.0149  1.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036401
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35149403       -0.34366217
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710392
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789883 eV

  energy without entropy =       -1.86789883


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


   POT+DIJ:  cpu time      0.0866: real time      0.0866
    HAMIL1:  cpu time      0.2208: real time      0.2340
    LRDIAG:  cpu time      0.0400: real time      0.0433
    LRDIIS:  cpu time      0.5097: real time      0.5558
    LRDIAG:  cpu time      0.0373: real time      0.0405
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.9466: real time      1.0126

 Broyden mixing:
  rms(total) = 0.75222E-06    rms(broyden)= 0.75222E-06
  rms(prec ) = 0.87032E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8342
  3.1244  2.7082  2.4936  2.4936  1.8106  1.8621  1.0025  1.0025  0.9718  0.8728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036375
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35146808       -0.34363631
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710428
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789902 eV

  energy without entropy =       -1.86789902


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


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


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


    FORLOC:  cpu time      0.0010: real time      0.0010
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.2940: real time      0.2940
    FORCOR:  cpu time      0.0202: real time      0.0202
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0010: real time      0.0010
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.2932: real time      0.2932
    FORCOR:  cpu time      0.0201: real time      0.0201
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2037: real time      0.2086

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
     0.00082  0.00716  0.00467           (  0.00000  0.00000  0.00000)
     0.00716  0.00261  0.00523           (  0.00000  0.00000  0.00000)
     0.00467  0.00523 -0.00497           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.00032  0.00281  0.00183
     0.00281  0.00102  0.00205
     0.00183  0.00205 -0.00195


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      2.73446      5.45893      2.73446    -0.00517 -0.00116 -0.33748 (  0.22861  4.00000)
      1.36723      1.37723      1.36723    -0.00266  0.00118 -0.33388 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00783  0.00001 -0.67135




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.429805    -0.000062     0.260549
          -0.000035    16.447710    -0.000094
           0.260549    -0.000061    16.429810
 ------------------------------------------------------



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




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.429805    -0.000062     0.260549
          -0.000035    16.447710    -0.000094
           0.260549    -0.000061    16.429810
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00135    -0.00190     0.00264     0.00574     0.00526     0.00680
  y    -0.00062    -0.00146     0.00131     0.00636     0.00688     0.00496
  z     0.00082     0.00261    -0.00497     0.00716     0.00523     0.00467

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00053    -0.00074     0.00104     0.00225     0.00206     0.00267
  y    -0.00024    -0.00057     0.00051     0.00249     0.00270     0.00194
  z     0.00032     0.00102    -0.00195     0.00281     0.00205     0.00183
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -0.00120    -0.00166    -0.00125
    2    -0.00171    -0.00120    -0.00140
    3    -0.00125    -0.00117    -0.00180
 ion    2
    1     0.00120     0.00166     0.00125
    2     0.00171     0.00120     0.00140
    3     0.00125     0.00117     0.00180


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


     LOOP+:  cpu time    115.1516: real time    116.3504
    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):      115.525
                            User time (sec):      114.887
                          System time (sec):        0.637
                         Elapsed time (sec):      117.423
  
                   Maximum memory used (kb):      249056.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       152223
                          Major page faults:            3
                 Voluntary context switches:         1446
