 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.25  11:25:58
 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  0.998  0.002-   2 2.36   2 2.36   2 2.38   2 2.38
   2  0.252  0.252  0.248-   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  0.998171487  0.001828513
     0.251828513  0.251828513  0.248171487

  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  0.99817149  0.00182851
   0.25182851  0.25182851  0.24817149
 
 position of ions in cartesian coordinates  (Angst):
   2.73446296  2.73446296  5.45892591
   1.36723148  1.36723148  1.37723148
 


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


 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      0.0006


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




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


    POTLOK:  cpu time      0.0245: real time      0.0250
    SETDIJ:  cpu time      0.0244: real time      0.0244
     EDDAV:  cpu time      0.8700: real time      0.8701
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.9194: real time      0.9200

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.6413905E+01  (-0.3091909E+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 =        -0.00097090
  eigenvalues    EBANDS =        18.74606213
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.41390457 eV

  energy without entropy =        6.41487547  energy(sigma->0) =        6.41439002


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




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


     EDDAV:  cpu time      1.0595: real time      1.0941
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0598: real time      1.0944

 eigenvalue-minimisations  :  4904
 total energy-change (2. order) :-0.1690935E+02  (-0.1609967E+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 =         1.83574315
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.49544351 eV

  energy without entropy =      -10.49544351  energy(sigma->0) =      -10.49544351


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




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


     EDDAV:  cpu time      0.9883: real time      0.9886
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.9886: real time      0.9889

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) :-0.4973287E+00  (-0.4966245E+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 =         1.33841447
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99277219 eV

  energy without entropy =      -10.99277219  energy(sigma->0) =      -10.99277219


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




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


     EDDAV:  cpu time      1.0012: real time      1.0259
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0016: real time      1.0263

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.2912494E-02  (-0.2912371E-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 =         1.33550198
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99568468 eV

  energy without entropy =      -10.99568468  energy(sigma->0) =      -10.99568468


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




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


     EDDAV:  cpu time      1.0828: real time      1.0921
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0278: real time      0.0278
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1122: real time      1.1215

 eigenvalue-minimisations  :  4712
 total energy-change (2. order) :-0.2573118E-04  (-0.2573121E-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      0.0245: real time      0.0246
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0727: real time      1.0746
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0270: real time      0.0270
    MIXING:  cpu time      0.0014: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1504: real time      1.1525

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.1186064E+00  (-0.5351370E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4633781 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   =       -12.80747406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45351374
  PAW double counting   =       371.34346000     -336.26009134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.80672386
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87710404 eV

  energy without entropy =      -10.87710404  energy(sigma->0) =      -10.87710404


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




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


    POTLOK:  cpu time      0.0235: real time      0.0237
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.1074: real time      1.1075
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0268: real time      0.0268
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1838: real time      1.1841

 eigenvalue-minimisations  :  4832
 total energy-change (2. order) : 0.5500777E-01  (-0.1095754E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4564562 magnetization 

 Broyden mixing:
  rms(total) = 0.16469E-01    rms(broyden)= 0.16469E-01
  rms(prec ) = 0.39739E-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   =       -15.24207034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06428328
  PAW double counting   =       828.78555746     -793.83624287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.04115153
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82209627 eV

  energy without entropy =      -10.82209627  energy(sigma->0) =      -10.82209627


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




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


    POTLOK:  cpu time      0.0238: real time      0.0239
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      0.9669: real time      0.9669
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0263: real time      0.0263
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0431: real time      1.0433

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.1403563E-02  (-0.5447388E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4571060 magnetization 

 Broyden mixing:
  rms(total) = 0.87729E-02    rms(broyden)= 0.87729E-02
  rms(prec ) = 0.15009E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2170
  2.9818  1.8346  1.8346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.17300670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06439739
  PAW double counting   =       832.13816586     -797.16166879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.94361595
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82349983 eV

  energy without entropy =      -10.82349983  energy(sigma->0) =      -10.82349983


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




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


    POTLOK:  cpu time      0.0243: real time      0.0245
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0781: real time      1.0782
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0260: real time      0.0260
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1546: real time      1.1548

 eigenvalue-minimisations  :  4744
 total energy-change (2. order) :-0.2237796E-03  (-0.1770928E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572372 magnetization 

 Broyden mixing:
  rms(total) = 0.61156E-02    rms(broyden)= 0.61156E-02
  rms(prec ) = 0.72047E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0692
  2.7895  2.3252  2.3252  0.8371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.22661155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05377634
  PAW double counting   =       841.33231235     -806.35278592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98334662
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82372361 eV

  energy without entropy =      -10.82372361  energy(sigma->0) =      -10.82372361


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




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


    POTLOK:  cpu time      0.0231: real time      0.0233
    SETDIJ:  cpu time      0.0244: real time      0.0244
     EDDAV:  cpu time      1.0074: real time      1.0075
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0260: real time      0.0260
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0826: real time      1.0828

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) :-0.2054701E-04  (-0.1159375E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4571994 magnetization 

 Broyden mixing:
  rms(total) = 0.81205E-03    rms(broyden)= 0.81205E-03
  rms(prec ) = 0.15584E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9375
  2.9828  2.5273  2.0995  0.9867  1.0911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.23310624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05387399
  PAW double counting   =       833.73977546     -798.76093704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99060642
  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      0.0234: real time      0.0235
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0382: real time      1.0383
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0261: real time      0.0261
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1137: real time      1.1140

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) :-0.2970554E-05  (-0.4560933E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572249 magnetization 

 Broyden mixing:
  rms(total) = 0.52331E-03    rms(broyden)= 0.52331E-03
  rms(prec ) = 0.63683E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1708
  3.0552  3.0552  2.7218  2.2591  1.0260  0.9075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.23252061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05383913
  PAW double counting   =       832.57507782     -797.59526987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98901343
  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      0.0242: real time      0.0243
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0247: real time      1.0248
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0737: real time      1.0739

 eigenvalue-minimisations  :  4400
 total energy-change (2. order) :-0.1358114E-06  (-0.4373165E-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   =       -15.23358650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05399245
  PAW double counting   =       832.01951010     -797.03975083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99028117
  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 -83.4726       2 -83.4727
 
 
 
 E-fermi :   5.9313     XC(G=0):  -9.3221     alpha+bet :-11.7304

 val. band max:        5.7186330520   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.3226318274   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.6039987755
 Fermi energy:         5.9312641383

 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      28.4353      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      25.2981      0.00000

 k-point     3 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.8371      2.00000
      2       3.2211      2.00000
      3       5.1495      2.00000
      4       5.2568      2.00000
      5       7.9270      0.00000
      6       8.7712      0.00000
      7       8.8539      0.00000
      8      10.8864      0.00000
      9      12.6818      0.00000
     10      12.6940      0.00000
     11      14.6164      0.00000
     12      16.2431      0.00000
     13      18.5976      0.00000
     14      18.6741      0.00000
     15      22.8323      0.00000
     16      25.2967      0.00000

 k-point     4 :       0.0000    0.0000    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      25.3519      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      25.3529      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      23.1004      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8356      2.00000
      2       0.3170      2.00000
      3       4.6032      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      23.0804      0.00000

 k-point     8 :       0.0000    0.0000    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      23.1551      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      23.1535      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      -3.8912      2.00000
      2      -1.2961      2.00000
      3       4.4054      2.00000
      4       4.5054      2.00000
      5       7.1020      0.00000
      6       8.9262      0.00000
      7       9.0471      0.00000
      8      13.3389      0.00000
      9      16.0702      0.00000
     10      16.0705      0.00000
     11      16.7297      0.00000
     12      16.7888      0.00000
     13      16.8906      0.00000
     14      18.4222      0.00000
     15      24.7547      0.00000
     16      25.3966      0.00000

 k-point    12 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.9369      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    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       3.5694      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      24.8679      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      24.8729      0.00000

 k-point    16 :       0.1667    0.0000    0.1667
  band No.  band energies     occupation 
      1      -5.7175      2.00000
      2       3.5624      2.00000
      3       4.4577      2.00000
      4       4.4631      2.00000
      5       7.3334      0.00000
      6       9.8290      0.00000
      7       9.9223      0.00000
      8       9.9234      0.00000
      9      12.1312      0.00000
     10      13.8592      0.00000
     11      15.2721      0.00000
     12      17.6176      0.00000
     13      17.6213      0.00000
     14      18.1990      0.00000
     15      23.8517      0.00000
     16      24.8737      0.00000

 k-point    17 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9155      2.00000
      2       1.2035      2.00000
      3       3.6269      2.00000
      4       3.9584      2.00000
      5       7.6226      0.00000
      6       9.6152      0.00000
      7      10.1144      0.00000
      8      10.6387      0.00000
      9      14.5758      0.00000
     10      14.6428      0.00000
     11      15.9868      0.00000
     12      18.3810      0.00000
     13      19.2033      0.00000
     14      20.7753      0.00000
     15      21.4789      0.00000
     16      22.4730      0.00000

 k-point    18 :       0.0000    0.3333    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    19 :       0.1667    0.0000    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    20 :       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    21 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -4.9221      2.00000
      2       1.2603      2.00000
      3       3.6106      2.00000
      4       3.9213      2.00000
      5       7.5881      0.00000
      6       9.6570      0.00000
      7      10.0871      0.00000
      8      10.6184      0.00000
      9      14.6002      0.00000
     10      14.7014      0.00000
     11      15.9696      0.00000
     12      18.3401      0.00000
     13      19.2193      0.00000
     14      20.7458      0.00000
     15      21.5458      0.00000
     16      22.5131      0.00000

 k-point    22 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9155      2.00000
      2       1.2035      2.00000
      3       3.6269      2.00000
      4       3.9584      2.00000
      5       7.6226      0.00000
      6       9.6152      0.00000
      7      10.1144      0.00000
      8      10.6387      0.00000
      9      14.5758      0.00000
     10      14.6428      0.00000
     11      15.9868      0.00000
     12      18.3810      0.00000
     13      19.2033      0.00000
     14      20.7753      0.00000
     15      21.4789      0.00000
     16      22.4730      0.00000

 k-point    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      -4.9199      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    25 :       0.0000    0.1667    0.3333
  band No.  band energies     occupation 
      1      -4.9221      2.00000
      2       1.2603      2.00000
      3       3.6106      2.00000
      4       3.9213      2.00000
      5       7.5881      0.00000
      6       9.6570      0.00000
      7      10.0871      0.00000
      8      10.6184      0.00000
      9      14.6002      0.00000
     10      14.7014      0.00000
     11      15.9696      0.00000
     12      18.3401      0.00000
     13      19.2193      0.00000
     14      20.7458      0.00000
     15      21.5458      0.00000
     16      22.5131      0.00000

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

 k-point    27 :       0.1667    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.9221      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      -4.9131      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    29 :       0.5000    0.1667    0.0000
  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    30 :       0.0000    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.7356      2.00000
      2      -0.9507      2.00000
      3       2.9249      2.00000
      4       3.8762      2.00000
      5       7.6589      0.00000
      6       9.6922      0.00000
      7      10.2679      0.00000
      8      11.9777      0.00000
      9      14.9594      0.00000
     10      15.9899      0.00000
     11      17.2388      0.00000
     12      17.3117      0.00000
     13      18.0925      0.00000
     14      21.5460      0.00000
     15      23.3937      0.00000
     16      24.4495      0.00000

 k-point    31 :       0.1667    0.0000    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    32 :       0.1667    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.7725      2.00000
      2      -0.8612      2.00000
      3       2.9158      2.00000
      4       3.8326      2.00000
      5       7.6116      0.00000
      6       9.6681      0.00000
      7      10.2520      0.00000
      8      12.0270      0.00000
      9      14.9401      0.00000
     10      16.0431      0.00000
     11      17.3118      0.00000
     12      17.3144      0.00000
     13      18.0644      0.00000
     14      21.5967      0.00000
     15      23.3719      0.00000
     16      24.5157      0.00000

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

 k-point    34 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7369      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    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      -3.7725      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    37 :       0.0000    0.1667    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    38 :      -0.1667    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.7356      2.00000
      2      -0.9507      2.00000
      3       2.9249      2.00000
      4       3.8762      2.00000
      5       7.6589      0.00000
      6       9.6922      0.00000
      7      10.2679      0.00000
      8      11.9777      0.00000
      9      14.9594      0.00000
     10      15.9899      0.00000
     11      17.2388      0.00000
     12      17.3117      0.00000
     13      18.0925      0.00000
     14      21.5460      0.00000
     15      23.3937      0.00000
     16      24.4494      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      -3.7356      2.00000
      2      -0.9507      2.00000
      3       2.9249      2.00000
      4       3.8762      2.00000
      5       7.6589      0.00000
      6       9.6922      0.00000
      7      10.2679      0.00000
      8      11.9777      0.00000
      9      14.9594      0.00000
     10      15.9899      0.00000
     11      17.2388      0.00000
     12      17.3117      0.00000
     13      18.0925      0.00000
     14      21.5460      0.00000
     15      23.3937      0.00000
     16      24.4495      0.00000

 k-point    41 :      -0.3333    0.1667    0.0000
  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    42 :       0.0000   -0.3333    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    43 :       0.1667    0.0000   -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    44 :       0.1667    0.1667    0.5000
  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    45 :      -0.3333    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -4.1380      2.00000
      2      -0.2847      2.00000
      3       2.6022      2.00000
      4       4.3569      2.00000
      5       8.0435      0.00000
      6       9.6801      0.00000
      7       9.8058      0.00000
      8      12.8292      0.00000
      9      12.9638      0.00000
     10      14.9490      0.00000
     11      16.9566      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    46 :       0.1667   -0.3333    0.0000
  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    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       4.3443      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      -4.1457      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    49 :       0.0000    0.1667   -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    50 :      -0.1667    0.5000   -0.1667
  band No.  band energies     occupation 
      1      -4.1207      2.00000
      2      -0.3498      2.00000
      3       2.6555      2.00000
      4       4.3442      2.00000
      5       8.0463      0.00000
      6       9.7107      0.00000
      7       9.8784      0.00000
      8      12.7896      0.00000
      9      12.9003      0.00000
     10      14.9268      0.00000
     11      17.0136      0.00000
     12      18.2371      0.00000
     13      20.3539      0.00000
     14      20.8327      0.00000
     15      21.7238      0.00000
     16      23.3889      0.00000

 k-point    51 :       0.5000   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -4.1380      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      -4.1207      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    53 :      -0.1667    0.1667    0.0000
  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    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      -5.2611      2.00000
      2       1.9247      2.00000
      3       3.2633      2.00000
      4       5.0677      2.00000
      5       8.5953      0.00000
      6       9.1591      0.00000
      7       9.4321      0.00000
      8      11.2035      0.00000
      9      11.7420      0.00000
     10      14.8788      0.00000
     11      15.9955      0.00000
     12      17.0499      0.00000
     13      18.8891      0.00000
     14      21.0652      0.00000
     15      21.5004      0.00000
     16      24.1231      0.00000

 k-point    56 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -5.2663      2.00000
      2       1.9925      2.00000
      3       3.2531      2.00000
      4       4.9895      2.00000
      5       8.5622      0.00000
      6       9.2132      0.00000
      7       9.4011      0.00000
      8      11.2049      0.00000
      9      11.7429      0.00000
     10      14.9494      0.00000
     11      16.0167      0.00000
     12      17.0018      0.00000
     13      18.8475      0.00000
     14      21.1295      0.00000
     15      21.5248      0.00000
     16      24.1248      0.00000

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

 k-point    58 :      -0.3333   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -5.2611      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      -4.3234      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      21.8694      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      21.8738      0.00000

 k-point    61 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.3232      2.00000
      2       0.6307      2.00000
      3       3.2551      2.00000
      4       3.2562      2.00000
      5       6.3779      0.00000
      6       7.6403      0.00000
      7      12.7921      0.00000
      8      12.7947      0.00000
      9      15.2343      0.00000
     10      15.4433      0.00000
     11      18.5403      0.00000
     12      18.9774      0.00000
     13      18.9800      0.00000
     14      20.6289      0.00000
     15      21.6450      0.00000
     16      21.8738      0.00000

 k-point    62 :       0.5000    0.3333    0.0000
  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      24.0569      0.00000

 k-point    63 :       0.0000    0.5000    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      24.1150      0.00000

 k-point    64 :       0.3333    0.0000    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    65 :       0.3333    0.3333   -0.1667
  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      24.1248      0.00000

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

 k-point    67 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1753      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      24.0579      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      24.1507      0.00000

 k-point    69 :       0.5000    0.5000    0.1667
  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      24.1199      0.00000

 k-point    70 :       0.0000    0.3333    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    71 :      -0.3333    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.1721      2.00000
      2      -0.9231      2.00000
      3       2.0923      2.00000
      4       3.1194      2.00000
      5       6.7128      0.00000
      6       8.3412      0.00000
      7      12.9868      0.00000
      8      13.0442      0.00000
      9      16.0861      0.00000
     10      16.2160      0.00000
     11      17.7861      0.00000
     12      18.2557      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1287      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      -3.1721      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      24.1457      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  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    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      -2.9966      2.00000
      2      -1.0913      2.00000
      3       1.3105      2.00000
      4       3.5538      2.00000
      5       7.2068      0.00000
      6      11.3959      0.00000
      7      12.0272      0.00000
      8      12.5862      0.00000
      9      12.9193      0.00000
     10      13.2779      0.00000
     11      19.8593      0.00000
     12      20.4313      0.00000
     13      21.0845      0.00000
     14      21.1890      0.00000
     15      22.0441      0.00000
     16      22.9670      0.00000

 k-point    77 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -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    78 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9966      2.00000
      2      -1.0913      2.00000
      3       1.3105      2.00000
      4       3.5538      2.00000
      5       7.2068      0.00000
      6      11.3959      0.00000
      7      12.0272      0.00000
      8      12.5862      0.00000
      9      12.9193      0.00000
     10      13.2779      0.00000
     11      19.8593      0.00000
     12      20.4313      0.00000
     13      21.0845      0.00000
     14      21.1890      0.00000
     15      22.0441      0.00000
     16      22.9670      0.00000

 k-point    79 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -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      -2.1874      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    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      -2.1247      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    83 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2       0.0152      2.00000
      3       2.1296      2.00000
      4       3.3793      2.00000
      5       8.4620      0.00000
      6       9.3427      0.00000
      7       9.7983      0.00000
      8      12.6050      0.00000
      9      14.5200      0.00000
     10      15.4222      0.00000
     11      18.4532      0.00000
     12      18.7369      0.00000
     13      19.4127      0.00000
     14      20.3669      0.00000
     15      22.0540      0.00000
     16      23.2739      0.00000

 k-point    84 :       0.1667    0.5000    0.3333
  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    85 :       0.3333    0.1667    0.5000
  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    86 :       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    87 :       0.5000    0.1667    0.3333
  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    88 :       0.1667   -0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.9332      2.00000
      2      -0.0430      2.00000
      3       2.1353      2.00000
      4       3.4280      2.00000
      5       8.4470      0.00000
      6       9.3470      0.00000
      7       9.8420      0.00000
      8      12.5987      0.00000
      9      14.5118      0.00000
     10      15.3809      0.00000
     11      18.4062      0.00000
     12      18.7842      0.00000
     13      19.3818      0.00000
     14      20.3599      0.00000
     15      22.0614      0.00000
     16      23.2972      0.00000

 k-point    89 :       0.1667    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2       0.0152      2.00000
      3       2.1296      2.00000
      4       3.3793      2.00000
      5       8.4620      0.00000
      6       9.3427      0.00000
      7       9.7983      0.00000
      8      12.6050      0.00000
      9      14.5200      0.00000
     10      15.4222      0.00000
     11      18.4532      0.00000
     12      18.7369      0.00000
     13      19.4127      0.00000
     14      20.3669      0.00000
     15      22.0540      0.00000
     16      23.2739      0.00000

 k-point    90 :       0.1667   -0.1667   -0.3333
  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    91 :       0.3333    0.5000    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    92 :      -0.1667    0.1667   -0.3333
  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    93 :      -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      23.2972      0.00000

 k-point    94 :       0.1667    0.3333    0.5000
  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    95 :      -0.3333    0.3333    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    96 :       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    97 :       0.3333    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.0136      2.00000
      2      -1.1084      2.00000
      3       1.7017      2.00000
      4       2.8947      2.00000
      5       8.9410      0.00000
      6       9.1412      0.00000
      7      11.7141      0.00000
      8      12.0644      0.00000
      9      13.0991      0.00000
     10      16.5986      0.00000
     11      17.4375      0.00000
     12      18.9666      0.00000
     13      21.6549      0.00000
     14      22.2524      0.00000
     15      22.5215      0.00000
     16      23.3992      0.00000

 k-point    98 :      -0.3333    0.3333    0.5000
  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    99 :       0.1667    0.5000   -0.1667
  band No.  band energies     occupation 
      1      -2.9607      2.00000
      2      -1.2061      2.00000
      3       1.6908      2.00000
      4       2.9548      2.00000
      5       9.0171      0.00000
      6       9.1471      0.00000
      7      11.6395      0.00000
      8      12.0522      0.00000
      9      13.0837      0.00000
     10      16.6208      0.00000
     11      17.4221      0.00000
     12      19.0131      0.00000
     13      21.6104      0.00000
     14      22.2470      0.00000
     15      22.4110      0.00000
     16      23.3549      0.00000

 k-point   100 :       0.3333   -0.1667   -0.3333
  band No.  band energies     occupation 
      1      -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   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      -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   103 :      -0.3333    0.3333   -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   104 :       0.3333    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -3.0136      2.00000
      2      -1.1084      2.00000
      3       1.7017      2.00000
      4       2.8947      2.00000
      5       8.9410      0.00000
      6       9.1412      0.00000
      7      11.7141      0.00000
      8      12.0644      0.00000
      9      13.0991      0.00000
     10      16.5986      0.00000
     11      17.4375      0.00000
     12      18.9666      0.00000
     13      21.6549      0.00000
     14      22.2524      0.00000
     15      22.5215      0.00000
     16      23.3992      0.00000

 k-point   105 :       0.5000   -0.1667    0.1667
  band No.  band energies     occupation 
      1      -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      -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   107 :      -0.3333    0.5000    0.1667
  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   108 :       0.1667   -0.3333    0.5000
  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   109 :       0.5000    0.1667   -0.3333
  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   110 :       0.5000    0.3333   -0.1667
  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   111 :      -0.3333    0.1667    0.5000
  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   112 :       0.1667    0.5000   -0.3333
  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


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.436  25.722   0.000  -0.001   0.000   0.000  -0.001   0.000
 25.722  35.892   0.000  -0.001   0.000   0.000  -0.002   0.000
  0.000   0.000   4.181   0.000  -0.000   7.790   0.000  -0.000
 -0.001  -0.001   0.000   4.181  -0.000   0.000   7.790  -0.000
  0.000   0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.790
  0.000   0.000   7.790   0.000  -0.000  14.528   0.000  -0.000
 -0.001  -0.002   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   0.000  -0.040   0.000  -0.000   0.013  -0.000
 -2.062   0.881  -0.000   0.021   0.000   0.000  -0.006  -0.000
  0.000  -0.000   2.911  -0.000  -0.042  -0.650  -0.000   0.013
 -0.040   0.021  -0.000   2.910   0.000   0.000  -0.650  -0.000
  0.000   0.000  -0.042   0.000   2.911   0.013   0.000  -0.650
 -0.000   0.000  -0.650   0.000   0.013   0.154  -0.000  -0.004
  0.013  -0.006  -0.000  -0.650   0.000  -0.000   0.154   0.000
 -0.000  -0.000   0.013  -0.000  -0.650  -0.004   0.000   0.154


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


    CHARGE:  cpu time      0.0262: real time      0.0262
    FORLOC:  cpu time      0.0011: real time      0.0011
    FORNL :  cpu time      0.0211: real time      0.0211
    STRESS:  cpu time      0.2923: real time      0.2923
    FORCOR:  cpu time      0.0237: real time      0.0237
    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   -75.63426   -75.66355    -1.54946     0.00000    -0.00000
  Hartree     5.07855     5.07855     5.07683    -0.17722     0.00000     0.00000
  E(xc)     -25.25526   -25.25526   -25.25484     0.01326    -0.00000     0.00000
  Local     -29.55083   -29.55084   -29.52014     1.63619    -0.00001    -0.00000
  n-local    77.38549    77.38549    77.37641    -0.31765     0.00000     0.00000
  augment   -11.62073   -11.62073   -11.62027     0.01402    -0.00000    -0.00000
  Kinetic    56.32175    56.32175    56.32422     0.20270    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01753     0.01753     0.01149    -0.17815    -0.00001    -0.00001
  in kB       0.68669     0.68668     0.44999    -6.97991    -0.00042    -0.00033
  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
 -----------------------------------------------------------------------------------------------
   0.280E-05 0.369E-04 -.469E+00   -.254E-14 0.224E-14 0.472E+00   0.918E-06 -.230E-04 0.259E+00   -.318E-05 -.127E-04 0.864E-04
   -.209E-04 0.148E-04 0.469E+00   0.240E-14 -.228E-14 -.472E+00   0.106E-04 -.121E-04 -.259E+00   0.917E-05 -.263E-05 -.875E-04
 -----------------------------------------------------------------------------------------------
   -.181E-04 0.517E-04 0.590E-05   -.131E-15 -.353E-16 0.111E-15   0.115E-04 -.351E-04 -.479E-05   0.599E-05 -.153E-04 -.110E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.73446      2.73446      5.45893         0.000001      0.000001      0.262314
      1.36723      1.36723      1.37723        -0.000001     -0.000001     -0.262314
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.000000


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



  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      0.0481: real time      0.0482


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


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


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


    HAMIL1:  cpu time      0.1143: real time      0.1144
    LRDIAG:  cpu time      0.0359: real time      0.0359
    LRDIIS:  cpu time      1.4182: real time      1.4183
    --------------------------------------------
      LOOP:  cpu time      1.5685: real time      1.5688

  free energy    TOTEN  =       -37.04531307 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1149: real time      0.1389
    LRDIAG:  cpu time      0.0357: real time      0.0357
    LRDIIS:  cpu time      0.8949: real time      0.8950
    --------------------------------------------
      LOOP:  cpu time      1.0456: real time      1.0696

  free energy    TOTEN  =       -30.95585429 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1153: real time      0.1392
    LRDIAG:  cpu time      0.0370: real time      0.0370
    LRDIIS:  cpu time      0.9175: real time      0.9176
    --------------------------------------------
      LOOP:  cpu time      1.0699: real time      1.0938

  free energy    TOTEN  =       -30.93152584 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0514: real time      0.0785
    LRDIIS:  cpu time      0.9439: real time      0.9451
    --------------------------------------------
      LOOP:  cpu time      0.9953: real time      1.0235

  free energy    TOTEN  =       -30.93006278 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0387: real time      0.0623
    LRDIIS:  cpu time      0.9765: real time      0.9766
    --------------------------------------------
      LOOP:  cpu time      1.0153: real time      1.0388

  free energy    TOTEN  =       -30.93002516 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0400: real time      0.0637
    LRDIIS:  cpu time      0.9850: real time      0.9869
    --------------------------------------------
      LOOP:  cpu time      1.0250: real time      1.0506

  free energy    TOTEN  =       -30.93002363 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0430: real time      0.0667
    LRDIIS:  cpu time      0.9265: real time      0.9285
    --------------------------------------------
      LOOP:  cpu time      0.9695: real time      0.9952

  free energy    TOTEN  =       -30.93002354 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1152: real time      0.1154
    LRDIAG:  cpu time      0.0361: real time      0.0361
    LRDIIS:  cpu time      1.4207: real time      1.4239
    --------------------------------------------
      LOOP:  cpu time      1.5721: real time      1.5756

  free energy    TOTEN  =       -37.03859396 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1209: real time      0.1430
    LRDIAG:  cpu time      0.0360: real time      0.0360
    LRDIIS:  cpu time      0.9188: real time      0.9203
    --------------------------------------------
      LOOP:  cpu time      1.0757: real time      1.0994

  free energy    TOTEN  =       -30.95592474 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1181: real time      0.1404
    LRDIAG:  cpu time      0.0413: real time      0.0413
    LRDIIS:  cpu time      0.9031: real time      0.9050
    --------------------------------------------
      LOOP:  cpu time      1.0625: real time      1.0867

  free energy    TOTEN  =       -30.93152881 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0390: real time      0.0610
    LRDIIS:  cpu time      0.9387: real time      0.9424
    --------------------------------------------
      LOOP:  cpu time      0.9777: real time      1.0034

  free energy    TOTEN  =       -30.93006334 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0403: real time      0.0621
    LRDIIS:  cpu time      0.9744: real time      0.9745
    --------------------------------------------
      LOOP:  cpu time      1.0147: real time      1.0366

  free energy    TOTEN  =       -30.93002530 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0411: real time      0.0652
    LRDIIS:  cpu time      0.9743: real time      0.9762
    --------------------------------------------
      LOOP:  cpu time      1.0154: real time      1.0414

  free energy    TOTEN  =       -30.93002370 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0389: real time      0.0609
    LRDIIS:  cpu time      0.9203: real time      0.9223
    --------------------------------------------
      LOOP:  cpu time      0.9593: real time      0.9832

  free energy    TOTEN  =       -30.93002361 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1152: real time      0.1154
    LRDIAG:  cpu time      0.0362: real time      0.0362
    LRDIIS:  cpu time      1.4074: real time      1.4092
    --------------------------------------------
      LOOP:  cpu time      1.5588: real time      1.5610

  free energy    TOTEN  =       -36.93452262 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1221: real time      0.1502
    LRDIAG:  cpu time      0.0360: real time      0.0360
    LRDIIS:  cpu time      0.9176: real time      0.9190
    --------------------------------------------
      LOOP:  cpu time      1.0758: real time      1.1052

  free energy    TOTEN  =       -31.06857606 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1195: real time      0.1434
    LRDIAG:  cpu time      0.0357: real time      0.0357
    LRDIIS:  cpu time      0.9032: real time      0.9046
    --------------------------------------------
      LOOP:  cpu time      1.0585: real time      1.0838

  free energy    TOTEN  =       -30.94519965 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0392: real time      0.0629
    LRDIIS:  cpu time      0.9427: real time      0.9443
    --------------------------------------------
      LOOP:  cpu time      0.9818: real time      1.0072

  free energy    TOTEN  =       -30.93689376 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0400: real time      0.0647
    LRDIIS:  cpu time      0.9698: real time      0.9699
    --------------------------------------------
      LOOP:  cpu time      1.0098: real time      1.0346

  free energy    TOTEN  =       -30.93686645 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0393: real time      0.0614
    LRDIIS:  cpu time      0.9875: real time      0.9899
    --------------------------------------------
      LOOP:  cpu time      1.0269: real time      1.0513

  free energy    TOTEN  =       -30.93687006 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0424: real time      0.0661
    LRDIIS:  cpu time      0.9285: real time      0.9305
    --------------------------------------------
      LOOP:  cpu time      0.9709: real time      0.9965

  free energy    TOTEN  =       -30.93687066 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      0.0951: real time      0.0952
    HAMIL1:  cpu time      0.2561: real time      0.2561
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.3418: real time      1.3438
    LRDIAG:  cpu time      0.0372: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time      1.7689: real time      1.7730

 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 =        -1.78610849
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78610849 eV

  energy without entropy =       -1.78610849


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


   POT+DIJ:  cpu time      0.0879: real time      0.0879
    HAMIL1:  cpu time      0.2510: real time      0.2510
    LRDIAG:  cpu time      0.0385: real time      0.0386
    LRDIIS:  cpu time      0.9171: real time      0.9190
    LRDIAG:  cpu time      0.0360: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time      1.3307: real time      1.3328

 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 =        -1.81518022
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81518022 eV

  energy without entropy =       -1.81518022


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


   POT+DIJ:  cpu time      0.0885: real time      0.0885
    HAMIL1:  cpu time      0.2514: real time      0.2514
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9233: real time      0.9253
    LRDIAG:  cpu time      0.0360: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time      1.3377: real time      1.3399

 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 =        -1.81541473
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541473 eV

  energy without entropy =       -1.81541473


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


   POT+DIJ:  cpu time      0.0890: real time      0.0890
    HAMIL1:  cpu time      0.2526: real time      0.2526
    LRDIAG:  cpu time      0.0384: real time      0.0388
    LRDIIS:  cpu time      0.9675: real time      0.9708
    LRDIAG:  cpu time      0.0364: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time      1.3841: real time      1.3886

 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 =        -1.81541625
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541625 eV

  energy without entropy =       -1.81541625


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2585: real time      0.2585
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9660: real time      0.9661
    LRDIAG:  cpu time      0.0361: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time      1.3881: real time      1.3884

 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 =        -1.81541627
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541627 eV

  energy without entropy =       -1.81541627


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


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


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


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


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


   POT+DIJ:  cpu time      0.0936: real time      0.0936
    HAMIL1:  cpu time      0.2348: real time      0.2348
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      1.3465: real time      1.3466
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.7494: real time      1.7498

 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 =        -1.78610839
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78610839 eV

  energy without entropy =       -1.78610839


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


   POT+DIJ:  cpu time      0.0883: real time      0.0883
    HAMIL1:  cpu time      0.2391: real time      0.2392
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9143: real time      0.9144
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.3164: real time      1.3167

 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 =        -1.81517871
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81517871 eV

  energy without entropy =       -1.81517871


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


   POT+DIJ:  cpu time      0.0884: real time      0.0884
    HAMIL1:  cpu time      0.2396: real time      0.2396
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9165: real time      0.9174
    LRDIAG:  cpu time      0.0356: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time      1.3189: real time      1.3199

 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 =        -1.81541154
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541154 eV

  energy without entropy =       -1.81541154


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


   POT+DIJ:  cpu time      0.0880: real time      0.0880
    HAMIL1:  cpu time      0.2400: real time      0.2401
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9545: real time      0.9545
    LRDIAG:  cpu time      0.0367: real time      0.0378
    --------------------------------------------
      LOOP:  cpu time      1.3579: real time      1.3592

 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 =        -1.81541306
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541306 eV

  energy without entropy =       -1.81541306


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


   POT+DIJ:  cpu time      0.0874: real time      0.0874
    HAMIL1:  cpu time      0.2448: real time      0.2448
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9396: real time      0.9397
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3461: real time      1.3464

 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 =        -1.81541308
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81541308 eV

  energy without entropy =       -1.81541308


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


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


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


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


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


   POT+DIJ:  cpu time      0.0927: real time      0.0927
    HAMIL1:  cpu time      0.2401: real time      0.2402
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.3315: real time      1.3317
    LRDIAG:  cpu time      0.0360: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time      1.7391: real time      1.7396

 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 =        -1.78957803
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78957803 eV

  energy without entropy =       -1.78957803


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


   POT+DIJ:  cpu time      0.0879: real time      0.0880
    HAMIL1:  cpu time      0.2490: real time      0.2490
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9195: real time      0.9196
    LRDIAG:  cpu time      0.0399: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time      1.3353: real time      1.3355

 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 =        -1.81762872
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81762872 eV

  energy without entropy =       -1.81762872


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


   POT+DIJ:  cpu time      0.0880: real time      0.0880
    HAMIL1:  cpu time      0.2515: real time      0.2515
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9277: real time      0.9278
    LRDIAG:  cpu time      0.0355: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time      1.3414: real time      1.3417

 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 =        -1.81787338
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787338 eV

  energy without entropy =       -1.81787338


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


   POT+DIJ:  cpu time      0.0886: real time      0.0886
    HAMIL1:  cpu time      0.2470: real time      0.2470
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9618: real time      0.9631
    LRDIAG:  cpu time      0.0361: real time      0.0365
    --------------------------------------------
      LOOP:  cpu time      1.3722: real time      1.3741

 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 =        -1.81787500
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787500 eV

  energy without entropy =       -1.81787500


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


   POT+DIJ:  cpu time      0.0877: real time      0.0877
    HAMIL1:  cpu time      0.2485: real time      0.2485
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9394: real time      0.9395
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3501: real time      1.3504

 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 =        -1.81787502
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787502 eV

  energy without entropy =       -1.81787502


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


 change of polarisation eV/A/(eV/A) component  3 :    -0.000    -0.000     3.636
 dielectric tensor                  component  3 :    -0.000    -0.000    17.088


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




 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
          17.066676     0.255317    -0.000063
           0.255317    17.066647    -0.000064
          -0.000069    -0.000083    17.088438
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1


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


   POT+DIJ:  cpu time      0.0923: real time      0.0923
    HAMIL1:  cpu time      0.2283: real time      0.2283
    LRDIAG:  cpu time      0.0382: real time      0.0382
    LRDIIS:  cpu time      1.3331: real time      1.3332
    LRDIAG:  cpu time      0.0359: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time      1.7279: real time      1.7285

 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 =        -1.78610849
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78610849 eV

  energy without entropy =       -1.78610849


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2387: real time      0.2388
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9213: real time      0.9220
    LRDIAG:  cpu time      0.0361: real time      0.0361
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3758: real time      1.3767

 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 =        -1.81518022
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81518022 eV

  energy without entropy =       -1.81518022


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


   POT+DIJ:  cpu time      0.0886: real time      0.0886
    HAMIL1:  cpu time      0.2372: real time      0.2373
    LRDIAG:  cpu time      0.0391: real time      0.0391
    LRDIIS:  cpu time      0.9142: real time      0.9143
    LRDIAG:  cpu time      0.0356: real time      0.0356
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3664: real time      1.3667

 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   =        -0.03364279
  -V(xc)+E(xc)   XCENC  =         0.00028401
  PAW double counting   =         0.10004210       -0.09880228
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74702513
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77914409 eV

  energy without entropy =       -1.77914409


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


   POT+DIJ:  cpu time      0.0907: real time      0.0907
    HAMIL1:  cpu time      0.2367: real time      0.2367
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9130: real time      0.9139
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3661: real time      1.3672

 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
  1.9738  2.4603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15846785
  -V(xc)+E(xc)   XCENC  =         0.00141996
  PAW double counting   =         0.42534252       -0.41880557
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69145329
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84196422 eV

  energy without entropy =       -1.84196422


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


   POT+DIJ:  cpu time      0.0902: real time      0.0902
    HAMIL1:  cpu time      0.2377: real time      0.2378
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9328: real time      0.9329
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3868: real time      1.3871

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

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4479
  2.7649  2.7649  1.8140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17951116
  -V(xc)+E(xc)   XCENC  =         0.00171663
  PAW double counting   =         0.40239183       -0.39433222
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69548926
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86522418 eV

  energy without entropy =       -1.86522418


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


   POT+DIJ:  cpu time      0.0896: real time      0.0896
    HAMIL1:  cpu time      0.2254: real time      0.2255
    LRDIAG:  cpu time      0.0389: real time      0.0390
    LRDIIS:  cpu time      0.9854: real time      0.9861
    LRDIAG:  cpu time      0.0356: real time      0.0356
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4265: real time      1.4275

 Broyden mixing:
  rms(total) = 0.17014E-02    rms(broyden)= 0.17014E-02
  rms(prec ) = 0.28966E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0429
  0.9541  2.9619  2.4626  1.7929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18004165
  -V(xc)+E(xc)   XCENC  =         0.00172785
  PAW double counting   =         0.37043378       -0.36252345
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69631230
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86671577 eV

  energy without entropy =       -1.86671577


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2276: real time      0.2276
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9505: real time      0.9506
    LRDIAG:  cpu time      0.0356: real time      0.0357
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3928: real time      1.3931

 Broyden mixing:
  rms(total) = 0.21950E-03    rms(broyden)= 0.21950E-03
  rms(prec ) = 0.25861E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0042
  2.8697  1.0434  2.3917  1.9907  1.7252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18035260
  -V(xc)+E(xc)   XCENC  =         0.00173699
  PAW double counting   =         0.34967139       -0.34185352
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708144
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787919 eV

  energy without entropy =       -1.86787919


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


   POT+DIJ:  cpu time      0.0891: real time      0.0891
    HAMIL1:  cpu time      0.2324: real time      0.2325
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      1.0223: real time      1.0224
    LRDIAG:  cpu time      0.0353: real time      0.0353
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4693: real time      1.4695

 Broyden mixing:
  rms(total) = 0.71747E-04    rms(broyden)= 0.71747E-04
  rms(prec ) = 0.13657E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9652
  3.1200  2.5437  2.3234  1.8083  0.9978  0.9978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18038593
  -V(xc)+E(xc)   XCENC  =         0.00173714
  PAW double counting   =         0.35223123       -0.34439754
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69705563
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787073 eV

  energy without entropy =       -1.86787073


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


   POT+DIJ:  cpu time      0.0868: real time      0.0869
    HAMIL1:  cpu time      0.2397: real time      0.2397
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9433: real time      0.9434
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3958: real time      1.3961

 Broyden mixing:
  rms(total) = 0.75743E-05    rms(broyden)= 0.75743E-05
  rms(prec ) = 0.14136E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0037
  3.1343  2.6803  2.5111  0.9942  0.9942  1.8992  1.8128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036219
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35150455       -0.34367368
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710224
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789634 eV

  energy without entropy =       -1.86789634


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


   POT+DIJ:  cpu time      0.0874: real time      0.0874
    HAMIL1:  cpu time      0.2410: real time      0.2417
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.7930: real time      0.7931
    LRDIAG:  cpu time      0.0359: real time      0.0360
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2477: real time      1.2487

 Broyden mixing:
  rms(total) = 0.54877E-05    rms(broyden)= 0.54877E-05
  rms(prec ) = 0.58618E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9107
  3.1059  2.5960  2.4521  2.2759  1.8042  0.9986  0.9861  1.0666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036509
  -V(xc)+E(xc)   XCENC  =         0.00173726
  PAW double counting   =         0.35154193       -0.34370979
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710170
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789739 eV

  energy without entropy =       -1.86789739


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


   POT+DIJ:  cpu time      0.0876: real time      0.0876
    HAMIL1:  cpu time      0.2238: real time      0.2239
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.6331: real time      0.6331
    LRDIAG:  cpu time      0.0377: real time      0.0377
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.0739: real time      1.0741

 Broyden mixing:
  rms(total) = 0.13680E-05    rms(broyden)= 0.13680E-05
  rms(prec ) = 0.15543E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9589
  3.1944  2.8408  2.5105  2.5105  1.7843  1.7843  0.9755  1.0151  1.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036378
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35149382       -0.34366198
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710167
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789636 eV

  energy without entropy =       -1.86789636


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


   POT+DIJ:  cpu time      0.0919: real time      0.0920
    HAMIL1:  cpu time      0.2389: real time      0.2389
    LRDIAG:  cpu time      0.0382: real time      0.0382
    LRDIIS:  cpu time      0.5732: real time      0.5732
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0299: real time      1.0301

 Broyden mixing:
  rms(total) = 0.75014E-06    rms(broyden)= 0.75014E-06
  rms(prec ) = 0.87006E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8346
  3.1242  2.7063  2.4893  2.4893  1.8095  1.8671  0.9973  0.9973  0.9876  0.8784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036352
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35146767       -0.34363592
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69710203
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789655 eV

  energy without entropy =       -1.86789655


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


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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0202: real time      0.0202
    STRESS:  cpu time      0.2961: real time      0.2961
    FORCOR:  cpu time      0.0212: real time      0.0212
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0015: real time      0.0015
    FORNL :  cpu time      0.0203: real time      0.0203
    STRESS:  cpu time      0.2949: real time      0.2949
    FORCOR:  cpu time      0.0208: real time      0.0208
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2027: real time      0.2027

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.00140  0.00561  0.00716           ( -0.00000  0.00001  0.00001)
     0.00561 -0.00217  0.00529           (  0.00001 -0.00000  0.00000)
     0.00715  0.00529  0.00293           (  0.00001  0.00000  0.00001)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00055  0.00220  0.00280
     0.00220 -0.00085  0.00207
     0.00280  0.00207  0.00115


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      2.73446      2.73446      5.45893    -0.33689 -0.00568 -0.00126 (  0.22861  4.00000)
      1.36723      1.36723      1.37723    -0.33446 -0.00215  0.00126 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.67135 -0.00783  0.00000




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


 Linear response to external field, progress :
  Direction:   2


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


   POT+DIJ:  cpu time      0.0935: real time      0.0935
    HAMIL1:  cpu time      0.2372: real time      0.2372
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      1.3304: real time      1.3305
    LRDIAG:  cpu time      0.0421: real time      0.0421
    --------------------------------------------
      LOOP:  cpu time      1.7417: real time      1.7421

 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 =        -1.78610839
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78610839 eV

  energy without entropy =       -1.78610839


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


   POT+DIJ:  cpu time      0.0929: real time      0.0930
    HAMIL1:  cpu time      0.2406: real time      0.2412
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9013: real time      0.9014
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3612: real time      1.3622

 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 =        -1.81517871
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81517871 eV

  energy without entropy =       -1.81517871


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


   POT+DIJ:  cpu time      0.0878: real time      0.0878
    HAMIL1:  cpu time      0.2295: real time      0.2295
    LRDIAG:  cpu time      0.0381: real time      0.0381
    LRDIIS:  cpu time      0.9035: real time      0.9036
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3460: real time      1.3463

 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   =        -0.03364281
  -V(xc)+E(xc)   XCENC  =         0.00028401
  PAW double counting   =         0.10004159       -0.09880178
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74702226
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77914123 eV

  energy without entropy =       -1.77914123


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


   POT+DIJ:  cpu time      0.0872: real time      0.0872
    HAMIL1:  cpu time      0.2230: real time      0.2230
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.8628: real time      0.8642
    LRDIAG:  cpu time      0.0356: real time      0.0356
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2989: real time      1.3005

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15846560
  -V(xc)+E(xc)   XCENC  =         0.00141994
  PAW double counting   =         0.42532546       -0.41878854
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69145136
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84196009 eV

  energy without entropy =       -1.84196009


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


   POT+DIJ:  cpu time      0.0882: real time      0.0882
    HAMIL1:  cpu time      0.2391: real time      0.2392
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9301: real time      0.9302
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3836: real time      1.3840

 Broyden mixing:
  rms(total) = 0.41918E-02    rms(broyden)= 0.41918E-02
  rms(prec ) = 0.67679E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4475
  2.7644  2.7644  1.8138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17951193
  -V(xc)+E(xc)   XCENC  =         0.00171664
  PAW double counting   =         0.40238803       -0.39432834
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69548582
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86522141 eV

  energy without entropy =       -1.86522141


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


   POT+DIJ:  cpu time      0.0880: real time      0.0880
    HAMIL1:  cpu time      0.2280: real time      0.2280
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9864: real time      0.9865
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4286

 Broyden mixing:
  rms(total) = 0.16998E-02    rms(broyden)= 0.16998E-02
  rms(prec ) = 0.28961E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0425
  0.9531  2.9615  2.4624  1.7929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18004028
  -V(xc)+E(xc)   XCENC  =         0.00172783
  PAW double counting   =         0.37043009       -0.36251982
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69630925
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86671142 eV

  energy without entropy =       -1.86671142


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


   POT+DIJ:  cpu time      0.0873: real time      0.0873
    HAMIL1:  cpu time      0.2253: real time      0.2254
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9464: real time      0.9465
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3852: real time      1.3855

 Broyden mixing:
  rms(total) = 0.21781E-03    rms(broyden)= 0.21781E-03
  rms(prec ) = 0.25747E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0051
  2.8705  1.0410  2.3936  1.9925  1.7277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18035267
  -V(xc)+E(xc)   XCENC  =         0.00173699
  PAW double counting   =         0.34969785       -0.34187991
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69707814
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787589 eV

  energy without entropy =       -1.86787589


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


   POT+DIJ:  cpu time      0.0870: real time      0.0871
    HAMIL1:  cpu time      0.2276: real time      0.2276
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      1.0227: real time      1.0235
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4634: real time      1.4645

 Broyden mixing:
  rms(total) = 0.71302E-04    rms(broyden)= 0.71302E-04
  rms(prec ) = 0.13562E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9653
  3.1204  2.5436  2.3232  1.8084  0.9981  0.9981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18038520
  -V(xc)+E(xc)   XCENC  =         0.00173713
  PAW double counting   =         0.35222940       -0.34439578
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69705301
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86786746 eV

  energy without entropy =       -1.86786746


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


   POT+DIJ:  cpu time      0.0867: real time      0.0867
    HAMIL1:  cpu time      0.2372: real time      0.2372
    LRDIAG:  cpu time      0.0545: real time      0.0545
    LRDIIS:  cpu time      0.9565: real time      0.9567
    LRDIAG:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4234: real time      1.4237

 Broyden mixing:
  rms(total) = 0.76550E-05    rms(broyden)= 0.76550E-05
  rms(prec ) = 0.14221E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0053
  3.1347  0.9942  0.9942  2.6787  2.5130  1.8114  1.9111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036182
  -V(xc)+E(xc)   XCENC  =         0.00173722
  PAW double counting   =         0.35150335       -0.34367252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69709928
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789305 eV

  energy without entropy =       -1.86789305


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


   POT+DIJ:  cpu time      0.0898: real time      0.0898
    HAMIL1:  cpu time      0.2410: real time      0.2417
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.7880: real time      0.7880
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2452: real time      1.2462

 Broyden mixing:
  rms(total) = 0.53691E-05    rms(broyden)= 0.53691E-05
  rms(prec ) = 0.57568E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9105
  3.1059  2.5968  2.4514  2.2710  1.8043  0.9974  0.9872  1.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036477
  -V(xc)+E(xc)   XCENC  =         0.00173725
  PAW double counting   =         0.35153976       -0.34370764
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69709870
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789409 eV

  energy without entropy =       -1.86789409


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


   POT+DIJ:  cpu time      0.0874: real time      0.0874
    HAMIL1:  cpu time      0.2240: real time      0.2240
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.6082: real time      0.6111
    LRDIAG:  cpu time      0.0366: real time      0.0378
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0493: real time      1.0564

 Broyden mixing:
  rms(total) = 0.13079E-05    rms(broyden)= 0.13079E-05
  rms(prec ) = 0.14982E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9588
  3.1932  2.8373  2.5125  2.5125  1.7851  1.7851  0.9751  1.0143  1.0143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036345
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35149249       -0.34366066
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69709865
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789303 eV

  energy without entropy =       -1.86789303


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


   POT+DIJ:  cpu time      0.0869: real time      0.0905
    HAMIL1:  cpu time      0.2379: real time      0.2379
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.5755: real time      0.5755
    LRDIAG:  cpu time      0.0360: real time      0.0361
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0283: real time      1.0320

 Broyden mixing:
  rms(total) = 0.76088E-06    rms(broyden)= 0.76088E-06
  rms(prec ) = 0.88083E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8351
  3.1237  2.7031  2.4939  2.4939  1.8100  1.8665  0.9968  0.9968  0.9740  0.8925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036319
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35146698       -0.34363524
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69709901
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86789323 eV

  energy without entropy =       -1.86789323


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


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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0203: real time      0.0203
    STRESS:  cpu time      0.2955: real time      0.2955
    FORCOR:  cpu time      0.0205: real time      0.0205
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0015: real time      0.0015
    FORNL :  cpu time      0.0205: real time      0.0205
    STRESS:  cpu time      0.2957: real time      0.2958
    FORCOR:  cpu time      0.0201: real time      0.0201
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2025: real time      0.2026

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00065  0.00599  0.00531           ( -0.00000  0.00000  0.00000)
     0.00599 -0.00157  0.00683           (  0.00000 -0.00000  0.00001)
     0.00531  0.00683  0.00143           (  0.00000  0.00001  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00025  0.00235  0.00208
     0.00235 -0.00061  0.00268
     0.00208  0.00268  0.00056


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      2.73446      2.73446      5.45893    -0.00560 -0.33690 -0.00132 (  0.22861  4.00000)
      1.36723      1.36723      1.37723    -0.00223 -0.33445  0.00133 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00783 -0.67134  0.00001




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


 Linear response to external field, progress :
  Direction:   3


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


   POT+DIJ:  cpu time      0.0966: real time      0.0966
    HAMIL1:  cpu time      0.2375: real time      0.2374
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      1.3191: real time      1.3193
    LRDIAG:  cpu time      0.0361: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time      1.7278: real time      1.7284

 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 =        -1.78957803
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78957803 eV

  energy without entropy =       -1.78957803


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


   POT+DIJ:  cpu time      0.0877: real time      0.0877
    HAMIL1:  cpu time      0.2373: real time      0.2373
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9043: real time      0.9044
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3555: real time      1.3559

 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 =        -1.81762872
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81762872 eV

  energy without entropy =       -1.81762872


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


   POT+DIJ:  cpu time      0.0878: real time      0.0878
    HAMIL1:  cpu time      0.2312: real time      0.2312
    LRDIAG:  cpu time      0.0383: real time      0.0383
    LRDIIS:  cpu time      0.9075: real time      0.9080
    LRDIAG:  cpu time      0.0354: real time      0.0354
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3516: real time      1.3523

 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   =        -0.03379078
  -V(xc)+E(xc)   XCENC  =         0.00028476
  PAW double counting   =         0.10280445       -0.10156741
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74898030
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78124927 eV

  energy without entropy =       -1.78124927


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


   POT+DIJ:  cpu time      0.0865: real time      0.0865
    HAMIL1:  cpu time      0.2373: real time      0.2374
    LRDIAG:  cpu time      0.0440: real time      0.0441
    LRDIIS:  cpu time      0.8830: real time      0.8840
    LRDIAG:  cpu time      0.0360: real time      0.0362
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3389: real time      1.3403

 Broyden mixing:
  rms(total) = 0.18357E-01    rms(broyden)= 0.18357E-01
  rms(prec ) = 0.49617E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1854
  1.9312  2.4395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15833624
  -V(xc)+E(xc)   XCENC  =         0.00141721
  PAW double counting   =         0.44848597       -0.44197606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69337711
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84378622 eV

  energy without entropy =       -1.84378622


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2410: real time      0.2410
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9388: real time      0.9389
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3948: real time      1.3950

 Broyden mixing:
  rms(total) = 0.43587E-02    rms(broyden)= 0.43587E-02
  rms(prec ) = 0.73212E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2477
  2.5168  2.5168  1.7097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17950177
  -V(xc)+E(xc)   XCENC  =         0.00171303
  PAW double counting   =         0.44353756       -0.43550467
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69717587
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86693172 eV

  energy without entropy =       -1.86693172


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


   POT+DIJ:  cpu time      0.0880: real time      0.0882
    HAMIL1:  cpu time      0.2260: real time      0.2260
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9733: real time      0.9734
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4134: real time      1.4139

 Broyden mixing:
  rms(total) = 0.18153E-02    rms(broyden)= 0.18153E-02
  rms(prec ) = 0.30801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9895
  2.7418  2.3601  1.2274  1.6287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18034837
  -V(xc)+E(xc)   XCENC  =         0.00172935
  PAW double counting   =         0.40753264       -0.39961460
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69810695
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86880793 eV

  energy without entropy =       -1.86880793


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


   POT+DIJ:  cpu time      0.0870: real time      0.0871
    HAMIL1:  cpu time      0.2238: real time      0.2238
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9411: real time      0.9418
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3782: real time      1.3791

 Broyden mixing:
  rms(total) = 0.28281E-03    rms(broyden)= 0.28281E-03
  rms(prec ) = 0.71167E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9056
  2.9129  2.4404  1.7997  1.1036  1.2713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18064660
  -V(xc)+E(xc)   XCENC  =         0.00173779
  PAW double counting   =         0.38886421       -0.38102042
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69878760
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86985262 eV

  energy without entropy =       -1.86985262


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


   POT+DIJ:  cpu time      0.0875: real time      0.0875
    HAMIL1:  cpu time      0.2258: real time      0.2258
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9987: real time      0.9988
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4385

 Broyden mixing:
  rms(total) = 0.69675E-04    rms(broyden)= 0.69675E-04
  rms(prec ) = 0.11593E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9312
  3.0788  2.4942  1.0009  1.8463  1.8463  1.3208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068896
  -V(xc)+E(xc)   XCENC  =         0.00173887
  PAW double counting   =         0.38621219       -0.37838578
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69889538
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87001907 eV

  energy without entropy =       -1.87001907


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


   POT+DIJ:  cpu time      0.0866: real time      0.0866
    HAMIL1:  cpu time      0.2284: real time      0.2284
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9702: real time      0.9703
    LRDIAG:  cpu time      0.0356: real time      0.0357
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4115: real time      1.4119

 Broyden mixing:
  rms(total) = 0.31288E-04    rms(broyden)= 0.31288E-04
  rms(prec ) = 0.39808E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9305
  3.1062  2.6611  2.4692  1.7996  0.9860  1.0674  1.4242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18067761
  -V(xc)+E(xc)   XCENC  =         0.00173901
  PAW double counting   =         0.38633788       -0.37850930
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69893134
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87004136 eV

  energy without entropy =       -1.87004136


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


   POT+DIJ:  cpu time      0.0866: real time      0.0866
    HAMIL1:  cpu time      0.2315: real time      0.2320
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.8545: real time      0.8547
    LRDIAG:  cpu time      0.0403: real time      0.0403
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3048: real time      1.3056

 Broyden mixing:
  rms(total) = 0.43979E-05    rms(broyden)= 0.43979E-05
  rms(prec ) = 0.47421E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8907
  3.1087  2.5752  2.4100  1.8179  1.8179  1.0028  1.0028  1.3907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068340
  -V(xc)+E(xc)   XCENC  =         0.00173903
  PAW double counting   =         0.38666125       -0.37883018
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69892584
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87003915 eV

  energy without entropy =       -1.87003915


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


   POT+DIJ:  cpu time      0.0906: real time      0.0907
    HAMIL1:  cpu time      0.2254: real time      0.2254
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.6360: real time      0.6366
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0795: real time      1.0815

 Broyden mixing:
  rms(total) = 0.67566E-06    rms(broyden)= 0.67566E-06
  rms(prec ) = 0.14764E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9075
  3.1268  2.7867  2.5301  2.4629  1.7981  1.4180  0.9954  1.0039  1.0459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068273
  -V(xc)+E(xc)   XCENC  =         0.00173902
  PAW double counting   =         0.38659404       -0.37876328
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69892609
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87003904 eV

  energy without entropy =       -1.87003904


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


 change of polarisation eV/A/(eV/A) component  3 :    -0.000    -0.000     3.491
 dielectric tensor                  component  3 :    -0.000    -0.000    16.448


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0203: real time      0.0203
    STRESS:  cpu time      0.2892: real time      0.2903
    FORCOR:  cpu time      0.0189: real time      0.0189
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.2876: real time      0.2877
    FORCOR:  cpu time      0.0190: real time      0.0190
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.1794: real time      0.1794

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
     0.00090  0.00674  0.00496           (  0.00000  0.00000  0.00000)
     0.00674  0.00245  0.00529           (  0.00000  0.00000  0.00000)
     0.00496  0.00529 -0.00484           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.00035  0.00264  0.00194
     0.00264  0.00096  0.00207
     0.00194  0.00207 -0.00190


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      2.73446      2.73446      5.45893    -0.00130 -0.00123 -0.33769 (  0.22861  4.00000)
      1.36723      1.36723      1.37723     0.00132  0.00126 -0.33419 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00002  0.00002 -0.67189




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.429790     0.260549    -0.000061
           0.260549    16.429763    -0.000062
          -0.000067    -0.000080    16.447700
 ------------------------------------------------------



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




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.429790     0.260549    -0.000061
           0.260549    16.429763    -0.000062
          -0.000067    -0.000080    16.447700
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00140    -0.00217     0.00293     0.00561     0.00529     0.00716
  y    -0.00065    -0.00157     0.00143     0.00599     0.00683     0.00531
  z     0.00090     0.00245    -0.00484     0.00674     0.00529     0.00496

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00055    -0.00085     0.00115     0.00220     0.00207     0.00280
  y    -0.00025    -0.00061     0.00056     0.00235     0.00268     0.00208
  z     0.00035     0.00096    -0.00190     0.00264     0.00207     0.00194
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -0.00121    -0.00177    -0.00126
    2    -0.00168    -0.00122    -0.00132
    3    -0.00131    -0.00124    -0.00175
 ion    2
    1     0.00121     0.00177     0.00126
    2     0.00168     0.00122     0.00132
    3     0.00131     0.00124     0.00175


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


     LOOP+:  cpu time    110.8434: real time    111.7274
    4ORBIT:  cpu time      0.0000: real time      0.0000

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

   base                                    :      30000. kBytes
   nonl-proj                               :       8956. kBytes
   fftplans                                :       1985. kBytes
   grid                                    :       3744. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       9031. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      111.228
                            User time (sec):      110.700
                          System time (sec):        0.528
                         Elapsed time (sec):      112.760
  
                   Maximum memory used (kb):      248692.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       143979
                          Major page faults:            8
                 Voluntary context switches:         1416
