 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.25  11:20:14
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


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

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


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


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


 ion  position               nearest neighbor table
   1  0.998  0.002  0.002-   2 2.36   2 2.36   2 2.38   2 2.38
   2  0.252  0.248  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  0.001828513  0.001828513
     0.251828513  0.248171487  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
 -0.333333  0.166667 -0.166667    0.00462963  93 t-inv F
  0.166667  0.333333  0.500000    0.00462963  94 t-inv F
 -0.333333  0.333333  0.166667    0.00462963  95 t-inv F
  0.166667 -0.333333  0.333333    0.00462963  96 t-inv F
  0.333333  0.166667 -0.333333    0.00462963  97 t-inv F
 -0.333333  0.333333  0.500000    0.00462963  98 t-inv F
  0.166667  0.500000 -0.166667    0.00462963  99 t-inv F
  0.333333 -0.166667 -0.333333    0.00462963 100 t-inv F
  0.500000 -0.333333  0.333333    0.00462963 101 t-inv F
 -0.166667  0.166667  0.500000    0.00462963 102 t-inv F
 -0.333333  0.333333 -0.166667    0.00462963 103 t-inv F
  0.333333  0.500000 -0.333333    0.00462963 104 t-inv F
  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
 -0.500000 -0.166667 -0.000000    0.00462963  29 t-inv T
 -0.000000 -0.500000 -0.166667    0.00462963  30 t-inv T
 -0.166667 -0.000000 -0.500000    0.00462963  31 t-inv T
 -0.166667 -0.166667  0.333333    0.00462963  32 t-inv T
 -0.500000 -0.333333 -0.500000    0.00462963  33 t-inv T
 -0.166667 -0.500000 -0.000000    0.00462963  34 t-inv T
 -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
 -0.500000 -0.000000 -0.166667    0.00462963  40 t-inv T
  0.333333 -0.166667 -0.000000    0.00462963  41 t-inv T
 -0.000000  0.333333 -0.166667    0.00462963  42 t-inv T
 -0.166667 -0.000000  0.333333    0.00462963  43 t-inv T
 -0.166667 -0.166667 -0.500000    0.00462963  44 t-inv T
  0.333333 -0.500000  0.333333    0.00462963  45 t-inv T
 -0.166667  0.333333 -0.000000    0.00462963  46 t-inv T
 -0.500000  0.166667  0.166667    0.00462963  47 t-inv T
  0.333333  0.333333 -0.500000    0.00462963  48 t-inv T
 -0.000000 -0.166667  0.333333    0.00462963  49 t-inv T
  0.166667 -0.500000  0.166667    0.00462963  50 t-inv T
 -0.500000  0.333333  0.333333    0.00462963  51 t-inv T
  0.333333 -0.000000 -0.166667    0.00462963  52 t-inv T
  0.166667 -0.166667 -0.000000    0.00462963  53 t-inv T
 -0.000000  0.166667 -0.166667    0.00462963  54 t-inv T
 -0.166667 -0.000000  0.166667    0.00462963  55 t-inv T
 -0.166667 -0.166667 -0.333333    0.00462963  56 t-inv T
  0.166667  0.333333  0.166667    0.00462963  57 t-inv T
  0.333333  0.166667  0.166667    0.00462963  58 t-inv T
 -0.333333 -0.333333 -0.000000    0.00462963  59 t-inv T
 -0.000000 -0.333333 -0.333333    0.00462963  60 t-inv T
 -0.333333 -0.000000 -0.333333    0.00462963  61 t-inv T
 -0.500000 -0.333333 -0.000000    0.00462963  62 t-inv T
 -0.000000 -0.500000 -0.333333    0.00462963  63 t-inv T
 -0.333333 -0.000000 -0.500000    0.00462963  64 t-inv T
 -0.333333 -0.333333  0.166667    0.00462963  65 t-inv T
 -0.500000 -0.166667 -0.500000    0.00462963  66 t-inv T
 -0.333333 -0.500000 -0.000000    0.00462963  67 t-inv T
 -0.166667  0.333333  0.333333    0.00462963  68 t-inv T
 -0.500000 -0.500000 -0.166667    0.00462963  69 t-inv T
 -0.000000 -0.333333 -0.500000    0.00462963  70 t-inv T
  0.333333 -0.166667  0.333333    0.00462963  71 t-inv T
 -0.166667 -0.500000 -0.500000    0.00462963  72 t-inv T
 -0.500000 -0.000000 -0.333333    0.00462963  73 t-inv T
  0.333333 -0.333333 -0.000000    0.00462963  74 t-inv T
 -0.000000  0.333333 -0.333333    0.00462963  75 t-inv T
 -0.333333 -0.000000  0.333333    0.00462963  76 t-inv T
 -0.333333 -0.333333  0.333333    0.00462963  77 t-inv T
  0.333333 -0.333333  0.333333    0.00462963  78 t-inv T
 -0.333333  0.333333  0.333333    0.00462963  79 t-inv T
 -0.500000 -0.333333 -0.166667    0.00462963  83 t-inv T
 -0.166667 -0.500000 -0.333333    0.00462963  84 t-inv T
 -0.333333 -0.166667 -0.500000    0.00462963  85 t-inv T
 -0.333333 -0.166667  0.166667    0.00462963  86 t-inv T
 -0.500000 -0.166667 -0.333333    0.00462963  87 t-inv T
 -0.166667  0.333333  0.166667    0.00462963  88 t-inv T
 -0.166667 -0.333333  0.166667    0.00462963  89 t-inv T
 -0.166667  0.166667  0.333333    0.00462963  90 t-inv T
 -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
 -0.166667 -0.333333 -0.500000    0.00462963  94 t-inv T
  0.333333 -0.333333 -0.166667    0.00462963  95 t-inv T
 -0.166667  0.333333 -0.333333    0.00462963  96 t-inv T
 -0.333333 -0.166667  0.333333    0.00462963  97 t-inv T
  0.333333 -0.333333 -0.500000    0.00462963  98 t-inv T
 -0.166667 -0.500000  0.166667    0.00462963  99 t-inv T
 -0.333333  0.166667  0.333333    0.00462963 100 t-inv T
 -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
  0.333333 -0.166667 -0.500000    0.00462963 111 t-inv T
 -0.166667 -0.500000  0.333333    0.00462963 112 t-inv T


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




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

 SYSTEM =  Si finite-field Raman reference         
 POSCAR =  Si                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   7.39  7.39  7.39*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

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

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.342E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

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


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

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

 Linear response parameters
   LEPSILON=     T    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           12
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 
 k-points in units of 2pi/SCALE and weight: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.005
  -0.03047521  0.03047521  0.03047521       0.009
   0.03047521 -0.03047521  0.03047521       0.009
   0.03047521  0.03047521 -0.03047521       0.009
   0.03047521  0.03047521  0.03047521       0.009
  -0.06095042  0.06095042  0.06095042       0.009
   0.06095042 -0.06095042  0.06095042       0.009
   0.06095042  0.06095042 -0.06095042       0.009
   0.06095042  0.06095042  0.06095042       0.009
  -0.09142563  0.09142563  0.09142563       0.005
   0.09142563 -0.09142563  0.09142563       0.005
   0.09142563  0.09142563 -0.09142563       0.005
   0.09142563  0.09142563  0.09142563       0.005
   0.00000000  0.00000000  0.06095042       0.009
   0.06095042  0.00000000  0.00000000       0.009
   0.00000000  0.06095042  0.00000000       0.009
  -0.03047521  0.03047521  0.09142563       0.009
   0.09142563 -0.03047521  0.03047521       0.009
   0.03047521  0.09142563 -0.03047521       0.009
  -0.03047521 -0.03047521  0.09142563       0.009
   0.03047521  0.09142563  0.03047521       0.009
   0.03047521 -0.03047521  0.09142563       0.009
  -0.09142563  0.03047521  0.03047521       0.009
   0.03047521  0.03047521  0.09142563       0.009
   0.09142563  0.03047521 -0.03047521       0.009
   0.03047521 -0.09142563  0.03047521       0.009
   0.09142563  0.03047521  0.03047521       0.009
  -0.03047521  0.09142563  0.03047521       0.009
  -0.06095042  0.06095042  0.12190084       0.009
   0.12190084 -0.06095042  0.06095042       0.009
   0.06095042  0.12190084 -0.06095042       0.009
  -0.06095042 -0.06095042  0.12190084       0.009
   0.06095042  0.12190084  0.06095042       0.009
   0.06095042 -0.06095042  0.12190084       0.009
  -0.12190084  0.06095042  0.06095042       0.009
   0.06095042  0.06095042  0.12190084       0.009
   0.12190084  0.06095042 -0.06095042       0.009
   0.06095042 -0.12190084  0.06095042       0.009
   0.12190084  0.06095042  0.06095042       0.009
  -0.06095042  0.12190084  0.06095042       0.009
   0.09142563 -0.09142563 -0.03047521       0.009
  -0.03047521  0.09142563 -0.09142563       0.009
  -0.09142563 -0.03047521  0.09142563       0.009
   0.09142563  0.09142563 -0.03047521       0.009
   0.09142563 -0.21332647  0.09142563       0.009
  -0.09142563  0.09142563 -0.03047521       0.009
  -0.15237605  0.09142563  0.09142563       0.009
   0.09142563  0.09142563 -0.21332647       0.009
  -0.03047521 -0.09142563  0.09142563       0.009
   0.09142563 -0.15237605  0.09142563       0.009
  -0.21332647  0.09142563  0.09142563       0.009
   0.09142563 -0.03047521 -0.09142563       0.009
   0.06095042 -0.06095042  0.00000000       0.009
   0.00000000  0.06095042 -0.06095042       0.009
  -0.06095042  0.00000000  0.06095042       0.009
   0.06095042  0.06095042  0.00000000       0.009
  -0.06095042  0.00000000 -0.06095042       0.009
   0.00000000 -0.06095042 -0.06095042       0.009
   0.00000000  0.00000000  0.12190084       0.009
   0.12190084  0.00000000  0.00000000       0.009
   0.00000000  0.12190084  0.00000000       0.009
  -0.03047521  0.03047521  0.15237605       0.009
   0.15237605 -0.03047521  0.03047521       0.009
   0.03047521  0.15237605 -0.03047521       0.009
  -0.03047521 -0.03047521  0.15237605       0.009
   0.03047521  0.15237605  0.03047521       0.009
   0.03047521 -0.03047521  0.15237605       0.009
  -0.15237605  0.03047521  0.03047521       0.009
   0.03047521  0.03047521  0.15237605       0.009
   0.15237605  0.03047521 -0.03047521       0.009
   0.03047521 -0.15237605  0.03047521       0.009
   0.15237605  0.03047521  0.03047521       0.009
  -0.03047521  0.15237605  0.03047521       0.009
   0.12190084 -0.12190084  0.00000000       0.009
   0.00000000  0.12190084 -0.12190084       0.009
  -0.12190084  0.00000000  0.12190084       0.009
  -0.06095042 -0.06095042  0.18285126       0.009
   0.06095042 -0.18285126  0.06095042       0.009
  -0.18285126  0.06095042  0.06095042       0.009
   0.00000000  0.00000000  0.18285126       0.005
   0.18285126  0.00000000  0.00000000       0.005
   0.00000000  0.18285126  0.00000000       0.005
   0.00000000  0.06095042  0.12190084       0.009
   0.12190084  0.00000000  0.06095042       0.009
   0.06095042  0.12190084  0.00000000       0.009
  -0.06095042  0.00000000  0.12190084       0.009
   0.00000000  0.12190084  0.06095042       0.009
  -0.12190084  0.06095042  0.00000000       0.009
   0.00000000 -0.06095042  0.12190084       0.009
  -0.12190084  0.00000000  0.06095042       0.009
   0.06095042  0.00000000  0.12190084       0.009
   0.00000000 -0.12190084  0.06095042       0.009
   0.06095042 -0.12190084  0.00000000       0.009
   0.12190084  0.06095042  0.00000000       0.009
   0.15237605 -0.09142563 -0.03047521       0.009
  -0.03047521  0.15237605 -0.09142563       0.009
  -0.09142563 -0.03047521  0.15237605       0.009
   0.21332647 -0.03047521 -0.09142563       0.009
   0.03047521 -0.09142563  0.15237605       0.009
  -0.15237605  0.03047521  0.09142563       0.009
  -0.09142563  0.21332647 -0.03047521       0.009
   0.15237605  0.03047521 -0.09142563       0.009
   0.09142563 -0.15237605  0.03047521       0.009
  -0.03047521 -0.09142563  0.21332647       0.009
  -0.09142563  0.15237605  0.03047521       0.009
   0.03047521  0.09142563 -0.15237605       0.009
   0.18285126 -0.12190084  0.00000000       0.009
   0.00000000  0.18285126 -0.12190084       0.009
  -0.12190084  0.00000000  0.18285126       0.009
  -0.06095042  0.00000000  0.18285126       0.009
   0.18285126  0.00000000 -0.12190084       0.009
   0.00000000 -0.12190084  0.18285126       0.009
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.005
   0.16666667  0.00000000  0.00000000       0.009
   0.00000000  0.16666667  0.00000000       0.009
   0.00000000  0.00000000  0.16666667       0.009
   0.16666667  0.16666667  0.16666667       0.009
   0.33333333  0.00000000  0.00000000       0.009
   0.00000000  0.33333333  0.00000000       0.009
   0.00000000  0.00000000  0.33333333       0.009
   0.33333333  0.33333333  0.33333333       0.009
   0.50000000  0.00000000  0.00000000       0.005
   0.00000000  0.50000000  0.00000000       0.005
   0.00000000  0.00000000  0.50000000       0.005
   0.50000000  0.50000000  0.50000000       0.005
   0.16666667  0.16666667  0.00000000       0.009
   0.00000000  0.16666667  0.16666667       0.009
   0.16666667  0.00000000  0.16666667       0.009
   0.33333333  0.16666667  0.00000000       0.009
   0.00000000  0.33333333  0.16666667       0.009
   0.16666667  0.00000000  0.33333333       0.009
   0.16666667  0.16666667 -0.16666667       0.009
   0.33333333  0.16666667  0.33333333       0.009
   0.16666667  0.33333333  0.00000000       0.009
   0.16666667 -0.16666667 -0.16666667       0.009
   0.33333333  0.33333333  0.16666667       0.009
   0.00000000  0.16666667  0.33333333       0.009
  -0.16666667  0.16666667 -0.16666667       0.009
   0.16666667  0.33333333  0.33333333       0.009
   0.33333333  0.00000000  0.16666667       0.009
   0.50000000  0.16666667  0.00000000       0.009
   0.00000000  0.50000000  0.16666667       0.009
   0.16666667  0.00000000  0.50000000       0.009
   0.16666667  0.16666667 -0.33333333       0.009
   0.50000000  0.33333333  0.50000000       0.009
   0.16666667  0.50000000  0.00000000       0.009
   0.33333333 -0.16666667 -0.16666667       0.009
   0.50000000  0.50000000  0.33333333       0.009
   0.00000000  0.16666667  0.50000000       0.009
  -0.16666667  0.33333333 -0.16666667       0.009
   0.33333333  0.50000000  0.50000000       0.009
   0.50000000  0.00000000  0.16666667       0.009
  -0.33333333  0.16666667  0.00000000       0.009
   0.00000000 -0.33333333  0.16666667       0.009
   0.16666667  0.00000000 -0.33333333       0.009
   0.16666667  0.16666667  0.50000000       0.009
  -0.33333333  0.50000000 -0.33333333       0.009
   0.16666667 -0.33333333  0.00000000       0.009
   0.50000000 -0.16666667 -0.16666667       0.009
  -0.33333333 -0.33333333  0.50000000       0.009
   0.00000000  0.16666667 -0.33333333       0.009
  -0.16666667  0.50000000 -0.16666667       0.009
   0.50000000 -0.33333333 -0.33333333       0.009
  -0.33333333  0.00000000  0.16666667       0.009
  -0.16666667  0.16666667  0.00000000       0.009
   0.00000000 -0.16666667  0.16666667       0.009
   0.16666667  0.00000000 -0.16666667       0.009
   0.16666667  0.16666667  0.33333333       0.009
  -0.16666667 -0.33333333 -0.16666667       0.009
  -0.33333333 -0.16666667 -0.16666667       0.009
   0.33333333  0.33333333  0.00000000       0.009
   0.00000000  0.33333333  0.33333333       0.009
   0.33333333  0.00000000  0.33333333       0.009
   0.50000000  0.33333333  0.00000000       0.009
   0.00000000  0.50000000  0.33333333       0.009
   0.33333333  0.00000000  0.50000000       0.009
   0.33333333  0.33333333 -0.16666667       0.009
   0.50000000  0.16666667  0.50000000       0.009
   0.33333333  0.50000000  0.00000000       0.009
   0.16666667 -0.33333333 -0.33333333       0.009
   0.50000000  0.50000000  0.16666667       0.009
   0.00000000  0.33333333  0.50000000       0.009
  -0.33333333  0.16666667 -0.33333333       0.009
   0.16666667  0.50000000  0.50000000       0.009
   0.50000000  0.00000000  0.33333333       0.009
  -0.33333333  0.33333333  0.00000000       0.009
   0.00000000 -0.33333333  0.33333333       0.009
   0.33333333  0.00000000 -0.33333333       0.009
   0.33333333  0.33333333 -0.33333333       0.009
  -0.33333333  0.33333333 -0.33333333       0.009
   0.33333333 -0.33333333 -0.33333333       0.009
   0.50000000  0.50000000  0.00000000       0.005
   0.00000000  0.50000000  0.50000000       0.005
   0.50000000  0.00000000  0.50000000       0.005
   0.50000000  0.33333333  0.16666667       0.009
   0.16666667  0.50000000  0.33333333       0.009
   0.33333333  0.16666667  0.50000000       0.009
   0.33333333  0.16666667 -0.16666667       0.009
   0.50000000  0.16666667  0.33333333       0.009
   0.16666667 -0.33333333 -0.16666667       0.009
   0.16666667  0.33333333 -0.16666667       0.009
   0.16666667 -0.16666667 -0.33333333       0.009
   0.33333333  0.50000000  0.16666667       0.009
  -0.16666667  0.16666667 -0.33333333       0.009
  -0.33333333  0.16666667 -0.16666667       0.009
   0.16666667  0.33333333  0.50000000       0.009
  -0.33333333  0.33333333  0.16666667       0.009
   0.16666667 -0.33333333  0.33333333       0.009
   0.33333333  0.16666667 -0.33333333       0.009
  -0.33333333  0.33333333  0.50000000       0.009
   0.16666667  0.50000000 -0.16666667       0.009
   0.33333333 -0.16666667 -0.33333333       0.009
   0.50000000 -0.33333333  0.33333333       0.009
  -0.16666667  0.16666667  0.50000000       0.009
  -0.33333333  0.33333333 -0.16666667       0.009
   0.33333333  0.50000000 -0.33333333       0.009
   0.50000000 -0.16666667  0.16666667       0.009
  -0.16666667 -0.33333333  0.33333333       0.009
  -0.33333333  0.50000000  0.16666667       0.009
   0.16666667 -0.33333333  0.50000000       0.009
   0.50000000  0.16666667 -0.33333333       0.009
   0.50000000  0.33333333 -0.16666667       0.009
  -0.33333333  0.16666667  0.50000000       0.009
   0.16666667  0.50000000 -0.33333333       0.009
 
 position of ions in fractional coordinates (direct lattice) 
   0.99817149  0.00182851  0.00182851
   0.25182851  0.24817149  0.24817149
 
 position of ions in cartesian coordinates  (Angst):
   0.01000000  2.73446296  2.73446296
   1.35723148  1.36723148  1.36723148
 


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


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

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

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


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


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

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

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


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


 Maximum index for augmentation-charges         5369 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0006: real time      0.0007


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




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


    POTLOK:  cpu time      0.0270: real time      0.0318
    SETDIJ:  cpu time      0.0243: real time      0.0256
     EDDAV:  cpu time      0.9146: real time      0.9152
       DOS:  cpu time      0.0010: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9670: real time      0.9739

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.6412267E+01  (-0.3091835E+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 =        -0.00133708
  eigenvalues    EBANDS =        18.74479038
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.41226664 eV

  energy without entropy =        6.41360372  energy(sigma->0) =        6.41293518


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




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


     EDDAV:  cpu time      1.1842: real time      1.2683
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1845: real time      1.2686

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.1690826E+02  (-0.1609615E+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 =         1.83519775
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.49598891 eV

  energy without entropy =      -10.49598891  energy(sigma->0) =      -10.49598891


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




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


     EDDAV:  cpu time      1.0949: real time      1.0951
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0953: real time      1.0955

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.4967888E+00  (-0.4960875E+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 =         1.33840890
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99277776 eV

  energy without entropy =      -10.99277776  energy(sigma->0) =      -10.99277776


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




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


     EDDAV:  cpu time      1.0806: real time      1.0875
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0810: real time      1.0878

 eigenvalue-minimisations  :  4528
 total energy-change (2. order) :-0.2907025E-02  (-0.2906900E-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 =         1.33550187
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99568479 eV

  energy without entropy =      -10.99568479  energy(sigma->0) =      -10.99568479


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




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


     EDDAV:  cpu time      1.0876: real time      1.0882
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0290: real time      0.0290
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1182: real time      1.1187

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) :-0.2562513E-04  (-0.2562499E-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      0.0234: real time      0.0235
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0833: real time      1.0834
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0273: real time      0.0273
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1603: real time      1.1605

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.1186061E+00  (-0.5351180E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4633780 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   =       -12.80747402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45351313
  PAW double counting   =       371.34366395     -336.26029531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.80672298
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87710429 eV

  energy without entropy =      -10.87710429  energy(sigma->0) =      -10.87710429


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




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


    POTLOK:  cpu time      0.0231: real time      0.0232
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.1063: real time      1.1064
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0266: real time      0.0266
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1822: real time      1.1824

 eigenvalue-minimisations  :  4832
 total energy-change (2. order) : 0.5500816E-01  (-0.1095762E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4564568 magnetization 

 Broyden mixing:
  rms(total) = 0.16469E-01    rms(broyden)= 0.16469E-01
  rms(prec ) = 0.39740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0404
  1.6829  2.3979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.24207090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06428336
  PAW double counting   =       828.78332918     -793.83401467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.04115239
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82209613 eV

  energy without entropy =      -10.82209613  energy(sigma->0) =      -10.82209613


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




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


    POTLOK:  cpu time      0.0238: real time      0.0239
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      0.9729: real time      0.9864
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0267: real time      0.0268
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0497: real time      1.0632

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) :-0.1403701E-02  (-0.5447923E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4571060 magnetization 

 Broyden mixing:
  rms(total) = 0.87715E-02    rms(broyden)= 0.87715E-02
  rms(prec ) = 0.15008E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2174
  2.9825  1.8348  1.8348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.17302164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06439588
  PAW double counting   =       832.13865312     -797.16215675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.94363009
  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      0.0222: real time      0.0223
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0925: real time      1.0926
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0264: real time      0.0264
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1671: real time      1.1673

 eigenvalue-minimisations  :  4784
 total energy-change (2. order) :-0.2237843E-03  (-0.1771987E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572373 magnetization 

 Broyden mixing:
  rms(total) = 0.61148E-02    rms(broyden)= 0.61148E-02
  rms(prec ) = 0.72034E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0692
  2.7893  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   =       -15.22660878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05377711
  PAW double counting   =       841.32989661     -806.35036965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98334409
  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      0.0219: real time      0.0220
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0049: real time      1.0050
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0271: real time      0.0271
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0800: real time      1.0802

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) :-0.2054313E-04  (-0.1167145E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4571995 magnetization 

 Broyden mixing:
  rms(total) = 0.81132E-03    rms(broyden)= 0.81132E-03
  rms(prec ) = 0.15579E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9373
  2.9826  2.5270  2.0999  0.9875  1.0898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.23310075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05387501
  PAW double counting   =       833.73777388     -798.75893556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99060204
  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      0.0224: real time      0.0225
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0679: real time      1.0680
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0271: real time      0.0271
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1436: real time      1.1438

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.2972382E-05  (-0.4564469E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572249 magnetization 

 Broyden mixing:
  rms(total) = 0.52323E-03    rms(broyden)= 0.52323E-03
  rms(prec ) = 0.63681E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1711
  3.0563  3.0563  2.7215  2.2586  1.0263  0.9075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.23252092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05383905
  PAW double counting   =       832.57540517     -797.59559754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98901399
  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      0.0222: real time      0.0223
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      1.0074: real time      1.0075
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0544: real time      1.0546

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) :-0.1358676E-06  (-0.4373985E-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   =       -15.23358649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05399252
  PAW double counting   =       832.01949642     -797.03973710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99028119
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82374727 eV

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


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4727       2 -83.4727
 
 
 
 E-fermi :   5.9274     XC(G=0):  -9.3221     alpha+bet :-11.7304

 val. band max:        5.7186338563   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.3226314398   @ k =   0.0000   0.5000   0.5000
 fundamental gap:      0.6039975834
 Fermi energy:         5.9274200884

 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      28.4243      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      25.3032      0.00000

 k-point     3 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.8396      2.00000
      2       3.2954      2.00000
      3       5.1055      2.00000
      4       5.2167      2.00000
      5       7.8848      0.00000
      6       8.7692      0.00000
      7       8.8541      0.00000
      8      10.9144      0.00000
      9      12.7125      0.00000
     10      12.7278      0.00000
     11      14.6273      0.00000
     12      16.1592      0.00000
     13      18.6216      0.00000
     14      18.6971      0.00000
     15      22.8027      0.00000
     16      25.3568      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      25.3531      0.00000

 k-point     5 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.8371      2.00000
      2       3.2211      2.00000
      3       5.1495      2.00000
      4       5.2568      2.00000
      5       7.9270      0.00000
      6       8.7712      0.00000
      7       8.8539      0.00000
      8      10.8864      0.00000
      9      12.6818      0.00000
     10      12.6940      0.00000
     11      14.6164      0.00000
     12      16.2431      0.00000
     13      18.5976      0.00000
     14      18.6741      0.00000
     15      22.8323      0.00000
     16      25.3067      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       9.0819      0.00000
      7       9.1993      0.00000
      8      13.4055      0.00000
      9      13.5269      0.00000
     10      13.5674      0.00000
     11      14.5840      0.00000
     12      19.0712      0.00000
     13      20.0665      0.00000
     14      20.0923      0.00000
     15      22.2162      0.00000
     16      23.0786      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8503      2.00000
      2       0.3873      2.00000
      3       4.5751      2.00000
      4       4.6782      2.00000
      5       7.2975      0.00000
      6       9.0466      0.00000
      7       9.1637      0.00000
      8      13.3946      0.00000
      9      13.5802      0.00000
     10      13.6286      0.00000
     11      14.6196      0.00000
     12      19.0286      0.00000
     13      20.0772      0.00000
     14      20.1012      0.00000
     15      22.2016      0.00000
     16      23.1490      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      23.1514      0.00000

 k-point     9 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.8356      2.00000
      2       0.3170      2.00000
      3       4.6032      2.00000
      4       4.7034      2.00000
      5       7.3292      0.00000
      6       9.0820      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      23.0918      0.00000

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

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

 k-point    12 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.9369      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      -3.8912      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    14 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.7175      2.00000
      2       3.5624      2.00000
      3       4.4577      2.00000
      4       4.4631      2.00000
      5       7.3334      0.00000
      6       9.8290      0.00000
      7       9.9223      0.00000
      8       9.9234      0.00000
      9      12.1312      0.00000
     10      13.8592      0.00000
     11      15.2721      0.00000
     12      17.6176      0.00000
     13      17.6213      0.00000
     14      18.1990      0.00000
     15      23.8517      0.00000
     16      24.8771      0.00000

 k-point    15 :       0.0000    0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.7175      2.00000
      2       3.5694      2.00000
      3       4.4031      2.00000
      4       4.5095      2.00000
      5       7.3329      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      24.8624      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      24.8760      0.00000

 k-point    17 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9131      2.00000
      2       1.1773      2.00000
      3       3.7056      2.00000
      4       3.9133      2.00000
      5       7.5883      0.00000
      6       9.5962      0.00000
      7      10.1536      0.00000
      8      10.6934      0.00000
      9      14.5416      0.00000
     10      14.6130      0.00000
     11      15.9554      0.00000
     12      18.4059      0.00000
     13      19.2452      0.00000
     14      20.7651      0.00000
     15      21.4643      0.00000
     16      22.4303      0.00000

 k-point    18 :       0.0000    0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.9199      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    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      -4.9221      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    21 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -4.9131      2.00000
      2       1.1773      2.00000
      3       3.7056      2.00000
      4       3.9133      2.00000
      5       7.5883      0.00000
      6       9.5962      0.00000
      7      10.1536      0.00000
      8      10.6934      0.00000
      9      14.5416      0.00000
     10      14.6130      0.00000
     11      15.9554      0.00000
     12      18.4059      0.00000
     13      19.2452      0.00000
     14      20.7651      0.00000
     15      21.4643      0.00000
     16      22.4303      0.00000

 k-point    22 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9221      2.00000
      2       1.2603      2.00000
      3       3.6106      2.00000
      4       3.9213      2.00000
      5       7.5881      0.00000
      6       9.6570      0.00000
      7      10.0871      0.00000
      8      10.6184      0.00000
      9      14.6002      0.00000
     10      14.7014      0.00000
     11      15.9696      0.00000
     12      18.3401      0.00000
     13      19.2193      0.00000
     14      20.7458      0.00000
     15      21.5458      0.00000
     16      22.5131      0.00000

 k-point    23 :       0.1667   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9155      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    24 :       0.3333    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    25 :       0.0000    0.1667    0.3333
  band No.  band energies     occupation 
      1      -4.9199      2.00000
      2       1.2355      2.00000
      3       3.6963      2.00000
      4       3.8665      2.00000
      5       7.5533      0.00000
      6       9.6371      0.00000
      7      10.1339      0.00000
      8      10.6693      0.00000
      9      14.5831      0.00000
     10      14.6506      0.00000
     11      15.9404      0.00000
     12      18.3661      0.00000
     13      19.2612      0.00000
     14      20.7355      0.00000
     15      21.5302      0.00000
     16      22.4715      0.00000

 k-point    26 :      -0.1667    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9221      2.00000
      2       1.2603      2.00000
      3       3.6106      2.00000
      4       3.9213      2.00000
      5       7.5881      0.00000
      6       9.6570      0.00000
      7      10.0871      0.00000
      8      10.6184      0.00000
      9      14.6002      0.00000
     10      14.7014      0.00000
     11      15.9696      0.00000
     12      18.3401      0.00000
     13      19.2193      0.00000
     14      20.7458      0.00000
     15      21.5458      0.00000
     16      22.5131      0.00000

 k-point    27 :       0.1667    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.9155      2.00000
      2       1.2035      2.00000
      3       3.6269      2.00000
      4       3.9584      2.00000
      5       7.6226      0.00000
      6       9.6152      0.00000
      7      10.1144      0.00000
      8      10.6387      0.00000
      9      14.5758      0.00000
     10      14.6427      0.00000
     11      15.9868      0.00000
     12      18.3810      0.00000
     13      19.2033      0.00000
     14      20.7752      0.00000
     15      21.4789      0.00000
     16      22.4730      0.00000

 k-point    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      -3.7356      2.00000
      2      -0.9507      2.00000
      3       2.9249      2.00000
      4       3.8762      2.00000
      5       7.6589      0.00000
      6       9.6922      0.00000
      7      10.2679      0.00000
      8      11.9777      0.00000
      9      14.9594      0.00000
     10      15.9899      0.00000
     11      17.2388      0.00000
     12      17.3117      0.00000
     13      18.0925      0.00000
     14      21.5460      0.00000
     15      23.3937      0.00000
     16      24.4494      0.00000

 k-point    30 :       0.0000    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.7725      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    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      -3.7734      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    33 :       0.5000    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.7356      2.00000
      2      -0.9507      2.00000
      3       2.9249      2.00000
      4       3.8762      2.00000
      5       7.6589      0.00000
      6       9.6922      0.00000
      7      10.2679      0.00000
      8      11.9777      0.00000
      9      14.9594      0.00000
     10      15.9899      0.00000
     11      17.2388      0.00000
     12      17.3117      0.00000
     13      18.0925      0.00000
     14      21.5460      0.00000
     15      23.3937      0.00000
     16      24.4494      0.00000

 k-point    34 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7734      2.00000
      2      -0.8536      2.00000
      3       2.8532      2.00000
      4       3.8897      2.00000
      5       7.6590      0.00000
      6       9.6670      0.00000
      7      10.1856      0.00000
      8      11.9929      0.00000
      9      14.9807      0.00000
     10      16.0603      0.00000
     11      17.2705      0.00000
     12      17.3823      0.00000
     13      18.0867      0.00000
     14      21.5372      0.00000
     15      23.3834      0.00000
     16      24.4506      0.00000

 k-point    35 :       0.3333   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.7369      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    36 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.7356      2.00000
      2      -0.9507      2.00000
      3       2.9249      2.00000
      4       3.8762      2.00000
      5       7.6589      0.00000
      6       9.6922      0.00000
      7      10.2679      0.00000
      8      11.9777      0.00000
      9      14.9594      0.00000
     10      15.9899      0.00000
     11      17.2388      0.00000
     12      17.3117      0.00000
     13      18.0925      0.00000
     14      21.5460      0.00000
     15      23.3937      0.00000
     16      24.4495      0.00000

 k-point    37 :       0.0000    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.7725      2.00000
      2      -0.8612      2.00000
      3       2.9158      2.00000
      4       3.8325      2.00000
      5       7.6116      0.00000
      6       9.6681      0.00000
      7      10.2520      0.00000
      8      12.0270      0.00000
      9      14.9401      0.00000
     10      16.0431      0.00000
     11      17.3118      0.00000
     12      17.3144      0.00000
     13      18.0644      0.00000
     14      21.5967      0.00000
     15      23.3719      0.00000
     16      24.5157      0.00000

 k-point    38 :      -0.1667    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.7734      2.00000
      2      -0.8536      2.00000
      3       2.8532      2.00000
      4       3.8897      2.00000
      5       7.6590      0.00000
      6       9.6670      0.00000
      7      10.1856      0.00000
      8      11.9929      0.00000
      9      14.9807      0.00000
     10      16.0603      0.00000
     11      17.2705      0.00000
     12      17.3823      0.00000
     13      18.0867      0.00000
     14      21.5372      0.00000
     15      23.3834      0.00000
     16      24.4506      0.00000

 k-point    39 :       0.3333    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7369      2.00000
      2      -0.9425      2.00000
      3       2.8656      2.00000
      4       3.9288      2.00000
      5       7.7075      0.00000
      6       9.6965      0.00000
      7      10.1959      0.00000
      8      11.9434      0.00000
      9      15.0000      0.00000
     10      16.0062      0.00000
     11      17.2144      0.00000
     12      17.3665      0.00000
     13      18.1137      0.00000
     14      21.4850      0.00000
     15      23.4053      0.00000
     16      24.3838      0.00000

 k-point    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      -4.1207      2.00000
      2      -0.3498      2.00000
      3       2.6555      2.00000
      4       4.3442      2.00000
      5       8.0463      0.00000
      6       9.7107      0.00000
      7       9.8784      0.00000
      8      12.7896      0.00000
      9      12.9003      0.00000
     10      14.9268      0.00000
     11      17.0136      0.00000
     12      18.2371      0.00000
     13      20.3539      0.00000
     14      20.8327      0.00000
     15      21.7238      0.00000
     16      23.3889      0.00000

 k-point    42 :       0.0000   -0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.1457      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    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      -4.1380      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    45 :      -0.3333    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -4.1207      2.00000
      2      -0.3498      2.00000
      3       2.6555      2.00000
      4       4.3442      2.00000
      5       8.0463      0.00000
      6       9.7107      0.00000
      7       9.8784      0.00000
      8      12.7896      0.00000
      9      12.9003      0.00000
     10      14.9268      0.00000
     11      17.0136      0.00000
     12      18.2371      0.00000
     13      20.3539      0.00000
     14      20.8327      0.00000
     15      21.7238      0.00000
     16      23.3889      0.00000

 k-point    46 :       0.1667   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1380      2.00000
      2      -0.2847      2.00000
      3       2.6022      2.00000
      4       4.3569      2.00000
      5       8.0435      0.00000
      6       9.6801      0.00000
      7       9.8058      0.00000
      8      12.8292      0.00000
      9      12.9638      0.00000
     10      14.9490      0.00000
     11      16.9566      0.00000
     12      18.2570      0.00000
     13      20.3919      0.00000
     14      20.8914      0.00000
     15      21.7497      0.00000
     16      23.3556      0.00000

 k-point    47 :       0.5000   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.1128      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    48 :      -0.3333   -0.3333    0.5000
  band No.  band energies     occupation 
      1      -4.1207      2.00000
      2      -0.3498      2.00000
      3       2.6555      2.00000
      4       4.3442      2.00000
      5       8.0463      0.00000
      6       9.7107      0.00000
      7       9.8784      0.00000
      8      12.7896      0.00000
      9      12.9003      0.00000
     10      14.9268      0.00000
     11      17.0136      0.00000
     12      18.2371      0.00000
     13      20.3539      0.00000
     14      20.8327      0.00000
     15      21.7238      0.00000
     16      23.3889      0.00000

 k-point    49 :       0.0000    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -4.1457      2.00000
      2      -0.2653      2.00000
      3       2.6421      2.00000
      4       4.2909      2.00000
      5       7.9998      0.00000
      6       9.6825      0.00000
      7       9.8774      0.00000
      8      12.8192      0.00000
      9      12.9248      0.00000
     10      14.9618      0.00000
     11      16.9847      0.00000
     12      18.3182      0.00000
     13      20.3530      0.00000
     14      20.8448      0.00000
     15      21.7450      0.00000
     16      23.3867      0.00000

 k-point    50 :      -0.1667    0.5000   -0.1667
  band No.  band energies     occupation 
      1      -4.1380      2.00000
      2      -0.2847      2.00000
      3       2.6022      2.00000
      4       4.3569      2.00000
      5       8.0435      0.00000
      6       9.6801      0.00000
      7       9.8058      0.00000
      8      12.8292      0.00000
      9      12.9638      0.00000
     10      14.9490      0.00000
     11      16.9566      0.00000
     12      18.2570      0.00000
     13      20.3919      0.00000
     14      20.8914      0.00000
     15      21.7497      0.00000
     16      23.3556      0.00000

 k-point    51 :       0.5000   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -4.1128      2.00000
      2      -0.3695      2.00000
      3       2.6188      2.00000
      4       4.4065      2.00000
      5       8.0917      0.00000
      6       9.7248      0.00000
      7       9.7893      0.00000
      8      12.8115      0.00000
      9      12.9282      0.00000
     10      14.9117      0.00000
     11      16.9846      0.00000
     12      18.1777      0.00000
     13      20.3968      0.00000
     14      20.8768      0.00000
     15      21.7288      0.00000
     16      23.3607      0.00000

 k-point    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      -5.2611      2.00000
      2       1.9247      2.00000
      3       3.2633      2.00000
      4       5.0677      2.00000
      5       8.5953      0.00000
      6       9.1591      0.00000
      7       9.4321      0.00000
      8      11.2035      0.00000
      9      11.7420      0.00000
     10      14.8788      0.00000
     11      15.9955      0.00000
     12      17.0499      0.00000
     13      18.8891      0.00000
     14      21.0652      0.00000
     15      21.5004      0.00000
     16      24.1231      0.00000

 k-point    54 :       0.0000   -0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.2663      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    55 :       0.1667    0.0000   -0.1667
  band No.  band energies     occupation 
      1      -5.2611      2.00000
      2       1.9247      2.00000
      3       3.2633      2.00000
      4       5.0677      2.00000
      5       8.5953      0.00000
      6       9.1591      0.00000
      7       9.4321      0.00000
      8      11.2035      0.00000
      9      11.7420      0.00000
     10      14.8788      0.00000
     11      15.9955      0.00000
     12      17.0499      0.00000
     13      18.8891      0.00000
     14      21.0652      0.00000
     15      21.5004      0.00000
     16      24.1231      0.00000

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

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

 k-point    58 :      -0.3333   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -5.2557      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    59 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3232      2.00000
      2       0.6307      2.00000
      3       3.2551      2.00000
      4       3.2562      2.00000
      5       6.3779      0.00000
      6       7.6403      0.00000
      7      12.7921      0.00000
      8      12.7947      0.00000
      9      15.2343      0.00000
     10      15.4433      0.00000
     11      18.5403      0.00000
     12      18.9774      0.00000
     13      18.9800      0.00000
     14      20.6289      0.00000
     15      21.6450      0.00000
     16      21.8737      0.00000

 k-point    60 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.3234      2.00000
      2       0.6334      2.00000
      3       3.2165      2.00000
      4       3.2915      2.00000
      5       6.3762      0.00000
      6       7.6433      0.00000
      7      12.7924      0.00000
      8      12.7963      0.00000
      9      15.2325      0.00000
     10      15.4413      0.00000
     11      18.5465      0.00000
     12      18.9284      0.00000
     13      19.0241      0.00000
     14      20.6295      0.00000
     15      21.6649      0.00000
     16      21.8683      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      21.8756      0.00000

 k-point    62 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.1721      2.00000
      2      -0.9231      2.00000
      3       2.0923      2.00000
      4       3.1194      2.00000
      5       6.7128      0.00000
      6       8.3412      0.00000
      7      12.9868      0.00000
      8      13.0442      0.00000
      9      16.0861      0.00000
     10      16.2160      0.00000
     11      17.7861      0.00000
     12      18.2557      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1077      0.00000

 k-point    63 :       0.0000    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.1927      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      24.1249      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      -3.1941      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    66 :       0.5000    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.1721      2.00000
      2      -0.9231      2.00000
      3       2.0923      2.00000
      4       3.1194      2.00000
      5       6.7128      0.00000
      6       8.3412      0.00000
      7      12.9868      0.00000
      8      13.0442      0.00000
      9      16.0861      0.00000
     10      16.2160      0.00000
     11      17.7861      0.00000
     12      18.2557      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1085      0.00000

 k-point    67 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1941      2.00000
      2      -0.8684      2.00000
      3       2.0521      2.00000
      4       3.1221      2.00000
      5       6.7179      0.00000
      6       8.3428      0.00000
      7      12.9465      0.00000
      8      12.9962      0.00000
      9      16.1078      0.00000
     10      16.2715      0.00000
     11      17.8789      0.00000
     12      18.3091      0.00000
     13      20.1798      0.00000
     14      21.2162      0.00000
     15      21.3854      0.00000
     16      24.0621      0.00000

 k-point    68 :       0.1667   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -3.1753      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      24.0592      0.00000

 k-point    69 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.1721      2.00000
      2      -0.9231      2.00000
      3       2.0923      2.00000
      4       3.1194      2.00000
      5       6.7128      0.00000
      6       8.3412      0.00000
      7      12.9868      0.00000
      8      13.0442      0.00000
      9      16.0861      0.00000
     10      16.2160      0.00000
     11      17.7861      0.00000
     12      18.2557      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1144      0.00000

 k-point    70 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.1927      2.00000
      2      -0.8793      2.00000
      3       2.1057      2.00000
      4       3.0822      2.00000
      5       6.6675      0.00000
      6       8.3873      0.00000
      7      12.9838      0.00000
      8      13.0151      0.00000
      9      16.0792      0.00000
     10      16.2355      0.00000
     11      17.8233      0.00000
     12      18.3145      0.00000
     13      20.1854      0.00000
     14      21.2288      0.00000
     15      21.4340      0.00000
     16      24.1220      0.00000

 k-point    71 :      -0.3333    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.1941      2.00000
      2      -0.8684      2.00000
      3       2.0521      2.00000
      4       3.1221      2.00000
      5       6.7179      0.00000
      6       8.3428      0.00000
      7      12.9465      0.00000
      8      12.9962      0.00000
      9      16.1078      0.00000
     10      16.2715      0.00000
     11      17.8789      0.00000
     12      18.3091      0.00000
     13      20.1798      0.00000
     14      21.2162      0.00000
     15      21.3854      0.00000
     16      24.0621      0.00000

 k-point    72 :       0.1667    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.1753      2.00000
      2      -0.9075      2.00000
      3       2.0374      2.00000
      4       3.1563      2.00000
      5       6.7642      0.00000
      6       8.2977      0.00000
      7      12.9810      0.00000
      8      12.9927      0.00000
      9      16.1263      0.00000
     10      16.2382      0.00000
     11      17.8451      0.00000
     12      18.2481      0.00000
     13      20.2099      0.00000
     14      21.2827      0.00000
     15      21.3955      0.00000
     16      24.0577      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      24.1174      0.00000

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

 k-point    75 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -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    76 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9966      2.00000
      2      -1.0913      2.00000
      3       1.3105      2.00000
      4       3.5538      2.00000
      5       7.2068      0.00000
      6      11.3959      0.00000
      7      12.0272      0.00000
      8      12.5862      0.00000
      9      12.9193      0.00000
     10      13.2779      0.00000
     11      19.8593      0.00000
     12      20.4313      0.00000
     13      21.0845      0.00000
     14      21.1890      0.00000
     15      22.0441      0.00000
     16      22.9670      0.00000

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

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

 k-point    79 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -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    80 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1246      2.00000
      2      -2.1246      2.00000
      3       2.8281      2.00000
      4       2.8281      2.00000
      5       6.3708      0.00000
      6       6.3708      0.00000
      7      15.5583      0.00000
      8      15.5583      0.00000
      9      16.5235      0.00000
     10      16.5235      0.00000
     11      18.0643      0.00000
     12      18.0643      0.00000
     13      18.4263      0.00000
     14      18.4263      0.00000
     15      24.2968      0.00000
     16      24.2968      0.00000

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

 k-point    82 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.1247      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      -3.9332      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    84 :       0.1667    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2       0.0152      2.00000
      3       2.1296      2.00000
      4       3.3793      2.00000
      5       8.4620      0.00000
      6       9.3427      0.00000
      7       9.7983      0.00000
      8      12.6050      0.00000
      9      14.5200      0.00000
     10      15.4222      0.00000
     11      18.4532      0.00000
     12      18.7369      0.00000
     13      19.4127      0.00000
     14      20.3669      0.00000
     15      22.0540      0.00000
     16      23.2739      0.00000

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

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

 k-point    87 :       0.5000    0.1667    0.3333
  band No.  band energies     occupation 
      1      -3.9332      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    88 :       0.1667   -0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2       0.0152      2.00000
      3       2.1296      2.00000
      4       3.3793      2.00000
      5       8.4620      0.00000
      6       9.3427      0.00000
      7       9.7983      0.00000
      8      12.6050      0.00000
      9      14.5200      0.00000
     10      15.4222      0.00000
     11      18.4532      0.00000
     12      18.7369      0.00000
     13      19.4127      0.00000
     14      20.3669      0.00000
     15      22.0540      0.00000
     16      23.2739      0.00000

 k-point    89 :       0.1667    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.9613      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    90 :       0.1667   -0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2       0.0152      2.00000
      3       2.1296      2.00000
      4       3.3793      2.00000
      5       8.4620      0.00000
      6       9.3427      0.00000
      7       9.7983      0.00000
      8      12.6050      0.00000
      9      14.5200      0.00000
     10      15.4222      0.00000
     11      18.4532      0.00000
     12      18.7369      0.00000
     13      19.4127      0.00000
     14      20.3669      0.00000
     15      22.0540      0.00000
     16      23.2739      0.00000

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

 k-point    92 :      -0.1667    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.9613      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    93 :      -0.3333    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.9473      2.00000
      2       0.0137      2.00000
      3       2.1310      2.00000
      4       3.3797      2.00000
      5       8.4636      0.00000
      6       9.3390      0.00000
      7       9.7998      0.00000
      8      12.6025      0.00000
      9      14.5265      0.00000
     10      15.4180      0.00000
     11      18.4540      0.00000
     12      18.7389      0.00000
     13      19.4081      0.00000
     14      20.3696      0.00000
     15      22.0512      0.00000
     16      23.2742      0.00000

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

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

 k-point    97 :       0.3333    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -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    98 :      -0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1      -2.9607      2.00000
      2      -1.2061      2.00000
      3       1.6908      2.00000
      4       2.9548      2.00000
      5       9.0171      0.00000
      6       9.1471      0.00000
      7      11.6395      0.00000
      8      12.0522      0.00000
      9      13.0837      0.00000
     10      16.6208      0.00000
     11      17.4221      0.00000
     12      19.0131      0.00000
     13      21.6104      0.00000
     14      22.2470      0.00000
     15      22.4110      0.00000
     16      23.3549      0.00000

 k-point    99 :       0.1667    0.5000   -0.1667
  band No.  band energies     occupation 
      1      -3.0136      2.00000
      2      -1.1084      2.00000
      3       1.7017      2.00000
      4       2.8947      2.00000
      5       8.9410      0.00000
      6       9.1412      0.00000
      7      11.7141      0.00000
      8      12.0644      0.00000
      9      13.0991      0.00000
     10      16.5986      0.00000
     11      17.4375      0.00000
     12      18.9666      0.00000
     13      21.6549      0.00000
     14      22.2524      0.00000
     15      22.5215      0.00000
     16      23.3992      0.00000

 k-point   100 :       0.3333   -0.1667   -0.3333
  band No.  band energies     occupation 
      1      -2.9607      2.00000
      2      -1.2061      2.00000
      3       1.6908      2.00000
      4       2.9548      2.00000
      5       9.0171      0.00000
      6       9.1471      0.00000
      7      11.6395      0.00000
      8      12.0522      0.00000
      9      13.0837      0.00000
     10      16.6208      0.00000
     11      17.4221      0.00000
     12      19.0131      0.00000
     13      21.6104      0.00000
     14      22.2470      0.00000
     15      22.4110      0.00000
     16      23.3549      0.00000

 k-point   101 :       0.5000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -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   102 :      -0.1667    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.0136      2.00000
      2      -1.1084      2.00000
      3       1.7017      2.00000
      4       2.8947      2.00000
      5       8.9410      0.00000
      6       9.1412      0.00000
      7      11.7141      0.00000
      8      12.0644      0.00000
      9      13.0991      0.00000
     10      16.5986      0.00000
     11      17.4375      0.00000
     12      18.9666      0.00000
     13      21.6549      0.00000
     14      22.2524      0.00000
     15      22.5215      0.00000
     16      23.3992      0.00000

 k-point   103 :      -0.3333    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.0030      2.00000
      2      -1.1216      2.00000
      3       1.6575      2.00000
      4       2.9460      2.00000
      5       9.0202      0.00000
      6       9.0907      0.00000
      7      11.7328      0.00000
      8      12.0213      0.00000
      9      13.0334      0.00000
     10      16.6616      0.00000
     11      17.4836      0.00000
     12      18.9673      0.00000
     13      21.6143      0.00000
     14      22.2054      0.00000
     15      22.4922      0.00000
     16      23.4143      0.00000

 k-point   104 :       0.3333    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -2.9607      2.00000
      2      -1.2061      2.00000
      3       1.6908      2.00000
      4       2.9548      2.00000
      5       9.0171      0.00000
      6       9.1471      0.00000
      7      11.6395      0.00000
      8      12.0522      0.00000
      9      13.0837      0.00000
     10      16.6208      0.00000
     11      17.4221      0.00000
     12      19.0131      0.00000
     13      21.6104      0.00000
     14      22.2470      0.00000
     15      22.4110      0.00000
     16      23.3549      0.00000

 k-point   105 :       0.5000   -0.1667    0.1667
  band No.  band energies     occupation 
      1      -2.9710      2.00000
      2      -1.1945      2.00000
      3       1.7363      2.00000
      4       2.9038      2.00000
      5       8.9500      0.00000
      6       9.1849      0.00000
      7      11.6227      0.00000
      8      12.0977      0.00000
      9      13.1458      0.00000
     10      16.5556      0.00000
     11      17.3770      0.00000
     12      19.0130      0.00000
     13      21.6535      0.00000
     14      22.3171      0.00000
     15      22.4106      0.00000
     16      23.3454      0.00000

 k-point   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      -2.0436      2.00000
      2      -1.9788      2.00000
      3       2.0442      2.00000
      4       2.0788      2.00000
      5       8.3574      0.00000
      6       8.3853      0.00000
      7      12.2690      0.00000
      8      12.3472      0.00000
      9      16.0585      0.00000
     10      16.0841      0.00000
     11      18.3986      0.00000
     12      18.4272      0.00000
     13      21.9083      0.00000
     14      21.9343      0.00000
     15      22.6682      0.00000
     16      22.6866      0.00000

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

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

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

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

 k-point   112 :       0.1667    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -2.0694      2.00000
      2      -1.9518      2.00000
      3       2.0254      2.00000
      4       2.0962      2.00000
      5       8.3239      0.00000
      6       8.4193      0.00000
      7      12.2987      0.00000
      8      12.3172      0.00000
      9      16.0644      0.00000
     10      16.0775      0.00000
     11      18.4081      0.00000
     12      18.4171      0.00000
     13      21.9127      0.00000
     14      21.9421      0.00000
     15      22.6338      0.00000
     16      22.7132      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.436  25.722  -0.000  -0.000   0.001  -0.000  -0.000   0.001
 25.722  35.892  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.000  -0.000   4.181   0.000  -0.000   7.790   0.000  -0.000
 -0.000  -0.000   0.000   4.181  -0.000   0.000   7.790  -0.000
  0.001   0.001  -0.000  -0.000   4.181  -0.000  -0.000   7.790
 -0.000  -0.000   7.790   0.000  -0.000  14.528   0.000  -0.000
 -0.000  -0.000   0.000   7.790  -0.000   0.000  14.528  -0.000
  0.001   0.002  -0.000  -0.000   7.790  -0.000  -0.000  14.528
 total augmentation occupancy for first ion, spin component:           1
  5.529  -2.062   0.000  -0.000   0.040  -0.000   0.000  -0.013
 -2.062   0.881  -0.000   0.000  -0.021   0.000  -0.000   0.006
  0.000  -0.000   2.911   0.042   0.000  -0.650  -0.013  -0.000
 -0.000   0.000   0.042   2.911  -0.000  -0.013  -0.650  -0.000
  0.040  -0.021   0.000  -0.000   2.910  -0.000   0.000  -0.650
 -0.000   0.000  -0.650  -0.013  -0.000   0.154   0.004   0.000
  0.000  -0.000  -0.013  -0.650   0.000   0.004   0.154  -0.000
 -0.013   0.006  -0.000  -0.000  -0.650   0.000  -0.000   0.154


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


    CHARGE:  cpu time      0.0260: real time      0.0260
    FORLOC:  cpu time      0.0011: real time      0.0011
    FORNL :  cpu time      0.0205: real time      0.0205
    STRESS:  cpu time      0.2965: real time      0.3018
    FORCOR:  cpu time      0.0245: real time      0.0251
    FORHAR:  cpu time      0.0048: real time      0.0048
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.66355   -75.63426   -75.63426    -0.00000     1.54946    -0.00000
  Hartree     5.07683     5.07855     5.07855    -0.00000     0.17722     0.00000
  E(xc)     -25.25484   -25.25526   -25.25526     0.00000    -0.01326     0.00000
  Local     -29.52014   -29.55084   -29.55084     0.00000    -1.63619    -0.00000
  n-local    77.37641    77.38549    77.38549     0.00000     0.31765     0.00000
  augment   -11.62027   -11.62073   -11.62073    -0.00000    -0.01403    -0.00000
  Kinetic    56.32422    56.32175    56.32175     0.00000    -0.20271    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01149     0.01753     0.01753     0.00000     0.17814    -0.00000
  in kB       0.45000     0.68667     0.68666     0.00001     6.97969    -0.00019
  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
 -----------------------------------------------------------------------------------------------
   0.469E+00 -.687E-05 -.120E-04   -.472E+00 -.380E-14 0.422E-14   -.259E+00 0.546E-05 0.794E-05   -.927E-04 0.146E-05 0.374E-05
   -.469E+00 -.212E-04 -.116E-04   0.472E+00 0.377E-14 -.407E-14   0.259E+00 0.129E-04 0.783E-05   0.886E-04 0.748E-05 0.345E-05
 -----------------------------------------------------------------------------------------------
   0.129E-04 -.281E-04 -.235E-04   -.111E-15 -.353E-16 0.148E-15   -.854E-05 0.184E-04 0.158E-04   -.406E-05 0.894E-05 0.720E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01000      2.73446      2.73446        -0.262313      0.000000     -0.000000
      1.35723      1.36723      1.36723         0.262313     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.000001


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



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

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


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


    POTLOK:  cpu time      0.0485: real time      0.0485


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


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


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


    HAMIL1:  cpu time      0.1153: real time      0.1154
    LRDIAG:  cpu time      0.0367: real time      0.0367
    LRDIIS:  cpu time      1.3995: real time      1.4153
    --------------------------------------------
      LOOP:  cpu time      1.5515: real time      1.5676

  free energy    TOTEN  =       -36.93451840 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1186: real time      0.2063
    LRDIAG:  cpu time      0.0392: real time      0.0392
    LRDIIS:  cpu time      0.9039: real time      0.9219
    --------------------------------------------
      LOOP:  cpu time      1.0617: real time      1.1674

  free energy    TOTEN  =       -31.06848058 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1182: real time      0.2053
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.8899: real time      0.9077
    --------------------------------------------
      LOOP:  cpu time      1.0465: real time      1.1514

  free energy    TOTEN  =       -30.94520127 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0402: real time      0.1273
    LRDIIS:  cpu time      0.9273: real time      0.9439
    --------------------------------------------
      LOOP:  cpu time      0.9675: real time      1.0712

  free energy    TOTEN  =       -30.93689401 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0395: real time      0.1265
    LRDIIS:  cpu time      0.9422: real time      0.9574
    --------------------------------------------
      LOOP:  cpu time      0.9817: real time      1.0838

  free energy    TOTEN  =       -30.93686650 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0395: real time      0.1227
    LRDIIS:  cpu time      0.9658: real time      0.9811
    --------------------------------------------
      LOOP:  cpu time      1.0054: real time      1.1038

  free energy    TOTEN  =       -30.93687010 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0395: real time      0.1250
    LRDIIS:  cpu time      0.9026: real time      0.9245
    --------------------------------------------
      LOOP:  cpu time      0.9420: real time      1.0495

  free energy    TOTEN  =       -30.93687089 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      1.3822: real time      1.4140
    --------------------------------------------
      LOOP:  cpu time      1.5336: real time      1.5657

  free energy    TOTEN  =       -37.54110377 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1179: real time      0.2063
    LRDIAG:  cpu time      0.0398: real time      0.0398
    LRDIIS:  cpu time      0.8905: real time      0.9097
    --------------------------------------------
      LOOP:  cpu time      1.0482: real time      1.1556

  free energy    TOTEN  =       -30.95629965 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1265: real time      0.2221
    LRDIAG:  cpu time      0.0400: real time      0.0401
    LRDIIS:  cpu time      0.8915: real time      0.9107
    --------------------------------------------
      LOOP:  cpu time      1.0580: real time      1.1729

  free energy    TOTEN  =       -30.93152398 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0478: real time      0.1435
    LRDIIS:  cpu time      0.9302: real time      0.9488
    --------------------------------------------
      LOOP:  cpu time      0.9780: real time      1.0923

  free energy    TOTEN  =       -30.93005769 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0469: real time      0.1425
    LRDIIS:  cpu time      0.9454: real time      0.9641
    --------------------------------------------
      LOOP:  cpu time      0.9923: real time      1.1066

  free energy    TOTEN  =       -30.93001969 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0464: real time      0.1368
    LRDIIS:  cpu time      0.9577: real time      0.9765
    --------------------------------------------
      LOOP:  cpu time      1.0042: real time      1.1134

  free energy    TOTEN  =       -30.93001811 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0461: real time      0.1415
    LRDIIS:  cpu time      0.9062: real time      0.9250
    --------------------------------------------
      LOOP:  cpu time      0.9523: real time      1.0666

  free energy    TOTEN  =       -30.93001802 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1155: real time      0.1157
    LRDIAG:  cpu time      0.0362: real time      0.0362
    LRDIIS:  cpu time      1.3813: real time      1.4126
    --------------------------------------------
      LOOP:  cpu time      1.5331: real time      1.5647

  free energy    TOTEN  =       -36.39895705 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1274: real time      0.2199
    LRDIAG:  cpu time      0.0362: real time      0.0362
    LRDIIS:  cpu time      0.8907: real time      0.9101
    --------------------------------------------
      LOOP:  cpu time      1.0543: real time      1.1662

  free energy    TOTEN  =       -30.95613640 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1263: real time      0.2218
    LRDIAG:  cpu time      0.0357: real time      0.0357
    LRDIIS:  cpu time      0.8791: real time      0.8983
    --------------------------------------------
      LOOP:  cpu time      1.0412: real time      1.1558

  free energy    TOTEN  =       -30.93152777 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0480: real time      0.1428
    LRDIIS:  cpu time      0.9238: real time      0.9425
    --------------------------------------------
      LOOP:  cpu time      0.9718: real time      1.0853

  free energy    TOTEN  =       -30.93005755 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0471: real time      0.1413
    LRDIIS:  cpu time      0.9273: real time      0.9586
    --------------------------------------------
      LOOP:  cpu time      0.9743: real time      1.0999

  free energy    TOTEN  =       -30.93001958 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0467: real time      0.1417
    LRDIIS:  cpu time      0.9518: real time      0.9705
    --------------------------------------------
      LOOP:  cpu time      0.9985: real time      1.1122

  free energy    TOTEN  =       -30.93001804 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0489: real time      0.1432
    LRDIIS:  cpu time      0.9079: real time      0.9269
    --------------------------------------------
      LOOP:  cpu time      0.9568: real time      1.0701

  free energy    TOTEN  =       -30.93001795 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      0.0935: real time      0.0954
    HAMIL1:  cpu time      0.2395: real time      0.2396
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.2737: real time      1.3053
    LRDIAG:  cpu time      0.0364: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time      1.6818: real time      1.7158

 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 =        -1.78957819
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78957819 eV

  energy without entropy =       -1.78957819


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


   POT+DIJ:  cpu time      0.0904: real time      0.0904
    HAMIL1:  cpu time      0.2385: real time      0.2386
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9048: real time      0.9050
    LRDIAG:  cpu time      0.0363: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time      1.3089: real time      1.3092

 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 =        -1.81762871
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81762871 eV

  energy without entropy =       -1.81762871


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2394: real time      0.2461
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9125: real time      0.9126
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.3158: real time      1.3228

 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 =        -1.81787353
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787353 eV

  energy without entropy =       -1.81787353


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


   POT+DIJ:  cpu time      0.0880: real time      0.0880
    HAMIL1:  cpu time      0.2383: real time      0.2383
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9503: real time      0.9504
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.3512: real time      1.3515

 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 =        -1.81787516
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787516 eV

  energy without entropy =       -1.81787516


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


   POT+DIJ:  cpu time      0.0884: real time      0.0884
    HAMIL1:  cpu time      0.2388: real time      0.2388
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9149: real time      0.9150
    LRDIAG:  cpu time      0.0359: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.3167: real time      1.3170

 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 =        -1.81787517
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787517 eV

  energy without entropy =       -1.81787517


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


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


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


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


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


   POT+DIJ:  cpu time      0.0934: real time      0.0961
    HAMIL1:  cpu time      0.2391: real time      0.2391
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      1.3067: real time      1.3257
    LRDIAG:  cpu time      0.0362: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time      1.7141: real time      1.7362

 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 =        -1.78608879
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78608879 eV

  energy without entropy =       -1.78608879


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


   POT+DIJ:  cpu time      0.0882: real time      0.0882
    HAMIL1:  cpu time      0.2384: real time      0.2384
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.9130: real time      0.9131
    LRDIAG:  cpu time      0.0362: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time      1.3148: real time      1.3152

 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 =        -1.81516019
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81516019 eV

  energy without entropy =       -1.81516019


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


   POT+DIJ:  cpu time      0.0881: real time      0.0881
    HAMIL1:  cpu time      0.2373: real time      0.2373
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9106: real time      0.9108
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3105: real time      1.3108

 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 =        -1.81539258
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81539258 eV

  energy without entropy =       -1.81539258


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


   POT+DIJ:  cpu time      0.0883: real time      0.0883
    HAMIL1:  cpu time      0.2372: real time      0.2372
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9436: real time      0.9501
    LRDIAG:  cpu time      0.0357: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.3436: real time      1.3505

 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 =        -1.81539411
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81539411 eV

  energy without entropy =       -1.81539411


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


   POT+DIJ:  cpu time      0.0884: real time      0.0884
    HAMIL1:  cpu time      0.2400: real time      0.2401
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9389: real time      0.9389
    LRDIAG:  cpu time      0.0361: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time      1.3422: real time      1.3426

 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 =        -1.81539413
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81539413 eV

  energy without entropy =       -1.81539413


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


 change of polarisation eV/A/(eV/A) component  2 :     0.000     3.631    -0.058
 dielectric tensor                  component  2 :     0.000    17.066    -0.255


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


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


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


   POT+DIJ:  cpu time      0.0922: real time      0.0941
    HAMIL1:  cpu time      0.2395: real time      0.2395
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      1.3039: real time      1.3167
    LRDIAG:  cpu time      0.0372: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time      1.7116: real time      1.7267

 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 =        -1.78608900
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78608900 eV

  energy without entropy =       -1.78608900


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


   POT+DIJ:  cpu time      0.0906: real time      0.0907
    HAMIL1:  cpu time      0.2451: real time      0.2452
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9122: real time      0.9123
    LRDIAG:  cpu time      0.0362: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time      1.3231: real time      1.3235

 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 =        -1.81516489
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81516489 eV

  energy without entropy =       -1.81516489


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2400: real time      0.2400
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9050: real time      0.9051
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.3084: real time      1.3087

 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 =        -1.81539570
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81539570 eV

  energy without entropy =       -1.81539570


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2403: real time      0.2404
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9465: real time      0.9467
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.3500: 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 =        -1.81539722
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81539722 eV

  energy without entropy =       -1.81539722


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2399: real time      0.2400
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9263: real time      0.9264
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.3299: real time      1.3303

 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 =        -1.81539724
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81539724 eV

  energy without entropy =       -1.81539724


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


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


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




 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
          17.088439     0.000106     0.000059
           0.000064    17.066480    -0.255317
           0.000063    -0.255317    17.066507
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1


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


   POT+DIJ:  cpu time      0.0933: real time      0.0958
    HAMIL1:  cpu time      0.2370: real time      0.2370
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.2931: real time      1.3059
    LRDIAG:  cpu time      0.0363: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time      1.6984: real time      1.7141

 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 =        -1.78957819
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78957819 eV

  energy without entropy =       -1.78957819


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


   POT+DIJ:  cpu time      0.0900: real time      0.0902
    HAMIL1:  cpu time      0.2366: real time      0.2366
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9057: real time      0.9058
    LRDIAG:  cpu time      0.0365: real time      0.0366
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3593: real time      1.3599

 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 =        -1.81762871
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81762871 eV

  energy without entropy =       -1.81762871


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2382: real time      0.2382
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9047: real time      0.9048
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3585: real time      1.3588

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03379076
  -V(xc)+E(xc)   XCENC  =         0.00028476
  PAW double counting   =         0.10279879       -0.10156174
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74898004
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78124899 eV

  energy without entropy =       -1.78124899


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


   POT+DIJ:  cpu time      0.0888: real time      0.0889
    HAMIL1:  cpu time      0.2361: real time      0.2361
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9143: real time      0.9195
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3651: real time      1.3707

 Broyden mixing:
  rms(total) = 0.18357E-01    rms(broyden)= 0.18357E-01
  rms(prec ) = 0.49615E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1855
  1.9316  2.4394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15834067
  -V(xc)+E(xc)   XCENC  =         0.00141725
  PAW double counting   =         0.44847435       -0.44196435
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69337503
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84378846 eV

  energy without entropy =       -1.84378846


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


   POT+DIJ:  cpu time      0.0890: real time      0.0890
    HAMIL1:  cpu time      0.2361: real time      0.2361
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9156: real time      0.9157
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3669: real time      1.3673

 Broyden mixing:
  rms(total) = 0.43573E-02    rms(broyden)= 0.43573E-02
  rms(prec ) = 0.73205E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2476
  2.5164  2.5164  1.7101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17949941
  -V(xc)+E(xc)   XCENC  =         0.00171301
  PAW double counting   =         0.44353471       -0.43550205
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69717644
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86693019 eV

  energy without entropy =       -1.86693019


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


   POT+DIJ:  cpu time      0.0891: real time      0.0891
    HAMIL1:  cpu time      0.2362: real time      0.2363
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9517: real time      0.9519
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4031: real time      1.4034

 Broyden mixing:
  rms(total) = 0.18188E-02    rms(broyden)= 0.18188E-02
  rms(prec ) = 0.30836E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9899
  2.7419  2.3613  1.2276  1.6289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18034954
  -V(xc)+E(xc)   XCENC  =         0.00172936
  PAW double counting   =         0.40757785       -0.39965963
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69810621
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86880816 eV

  energy without entropy =       -1.86880816


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2363: real time      0.2363
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9197: real time      0.9198
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3710: real time      1.3714

 Broyden mixing:
  rms(total) = 0.28102E-03    rms(broyden)= 0.28102E-03
  rms(prec ) = 0.70976E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9050
  2.9119  2.4398  1.7998  1.1062  1.2673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18064583
  -V(xc)+E(xc)   XCENC  =         0.00173779
  PAW double counting   =         0.38884322       -0.38099955
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69878851
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86985289 eV

  energy without entropy =       -1.86985289


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


   POT+DIJ:  cpu time      0.0890: real time      0.0890
    HAMIL1:  cpu time      0.2362: real time      0.2362
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9851: real time      0.9852
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4365

 Broyden mixing:
  rms(total) = 0.69664E-04    rms(broyden)= 0.69664E-04
  rms(prec ) = 0.11630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9301
  3.0782  2.4943  1.0012  1.8438  1.8438  1.3191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068912
  -V(xc)+E(xc)   XCENC  =         0.00173887
  PAW double counting   =         0.38621390       -0.37838746
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69889532
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87001913 eV

  energy without entropy =       -1.87001913


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2367: real time      0.2367
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9451: real time      0.9516
    LRDIAG:  cpu time      0.0398: real time      0.0398
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4007: real time      1.4075

 Broyden mixing:
  rms(total) = 0.31790E-04    rms(broyden)= 0.31790E-04
  rms(prec ) = 0.40212E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9310
  3.1063  2.6640  2.4697  1.7996  0.9868  1.0660  1.4243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18067750
  -V(xc)+E(xc)   XCENC  =         0.00173900
  PAW double counting   =         0.38633175       -0.37850319
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69893146
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87004140 eV

  energy without entropy =       -1.87004140


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


   POT+DIJ:  cpu time      0.0887: real time      0.0888
    HAMIL1:  cpu time      0.2413: real time      0.2414
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.8312: real time      0.8313
    LRDIAG:  cpu time      0.0378: real time      0.0378
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2893: real time      1.2896

 Broyden mixing:
  rms(total) = 0.44430E-05    rms(broyden)= 0.44430E-05
  rms(prec ) = 0.47767E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8899
  3.1085  2.5749  2.4090  1.8146  1.8146  1.0029  1.0029  1.3916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068340
  -V(xc)+E(xc)   XCENC  =         0.00173903
  PAW double counting   =         0.38666116       -0.37883007
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69892600
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87003930 eV

  energy without entropy =       -1.87003930


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


   POT+DIJ:  cpu time      0.0890: real time      0.0890
    HAMIL1:  cpu time      0.2421: real time      0.2421
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      0.6229: real time      0.6230
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0804: real time      1.0807

 Broyden mixing:
  rms(total) = 0.67873E-06    rms(broyden)= 0.67873E-06
  rms(prec ) = 0.14870E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9064
  3.1273  2.7806  2.5240  2.4694  1.7981  1.4176  0.9906  1.0101  1.0404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068270
  -V(xc)+E(xc)   XCENC  =         0.00173902
  PAW double counting   =         0.38659374       -0.37876298
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69892624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87003915 eV

  energy without entropy =       -1.87003915


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


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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.2937: real time      0.2937
    FORCOR:  cpu time      0.0211: real time      0.0211
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.2912: real time      0.2912
    FORCOR:  cpu time      0.0200: real time      0.0200
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2024: real time      0.2024

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.00159  0.00500  0.00643           ( -0.00000  0.00001  0.00001)
     0.00500 -0.00204  0.00531           (  0.00001 -0.00000  0.00000)
     0.00643  0.00531  0.00279           (  0.00001  0.00000  0.00001)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00062  0.00196  0.00252
     0.00196 -0.00080  0.00208
     0.00252  0.00208  0.00109


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.01000      2.73446      2.73446    -0.33707 -0.00167 -0.00114 (  0.22861  4.00000)
      1.35723      1.36723      1.36723    -0.33481  0.00164  0.00112 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.67189 -0.00002 -0.00002




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


 Linear response to external field, progress :
  Direction:   2


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


   POT+DIJ:  cpu time      0.0924: real time      0.0924
    HAMIL1:  cpu time      0.2220: real time      0.2220
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      1.2896: real time      1.3084
    LRDIAG:  cpu time      0.0363: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time      1.6789: real time      1.6980

 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 =        -1.78608879
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78608879 eV

  energy without entropy =       -1.78608879


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


   POT+DIJ:  cpu time      0.0891: real time      0.0891
    HAMIL1:  cpu time      0.2421: real time      0.2421
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9107: real time      0.9108
    LRDIAG:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3698: real time      1.3702

 Broyden mixing:
  rms(total) = 0.17044E+00    rms(broyden)= 0.17044E+00
  rms(prec ) = 0.52197E+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 =        -1.81516019
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81516019 eV

  energy without entropy =       -1.81516019


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


   POT+DIJ:  cpu time      0.0882: real time      0.0882
    HAMIL1:  cpu time      0.2409: real time      0.2409
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.8977: real time      0.9029
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3527: real time      1.3581

 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   =        -0.03364259
  -V(xc)+E(xc)   XCENC  =         0.00028401
  PAW double counting   =         0.10003778       -0.09879797
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74700365
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77912242 eV

  energy without entropy =       -1.77912242


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2394: real time      0.2394
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9066: real time      0.9067
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3610: real time      1.3613

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

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2171
  1.9737  2.4604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15846543
  -V(xc)+E(xc)   XCENC  =         0.00141994
  PAW double counting   =         0.42532810       -0.41879118
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69143264
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84194121 eV

  energy without entropy =       -1.84194121


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


   POT+DIJ:  cpu time      0.0883: real time      0.0883
    HAMIL1:  cpu time      0.2395: real time      0.2395
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9079: real time      0.9080
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3616: real time      1.3619

 Broyden mixing:
  rms(total) = 0.41918E-02    rms(broyden)= 0.41918E-02
  rms(prec ) = 0.67683E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4482
  2.7653  2.7653  1.8141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17951095
  -V(xc)+E(xc)   XCENC  =         0.00171663
  PAW double counting   =         0.40239085       -0.39433117
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69546755
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86520219 eV

  energy without entropy =       -1.86520219


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


   POT+DIJ:  cpu time      0.0882: real time      0.0882
    HAMIL1:  cpu time      0.2396: real time      0.2397
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.9927: real time      0.9962
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4468: real time      1.4505

 Broyden mixing:
  rms(total) = 0.17010E-02    rms(broyden)= 0.17010E-02
  rms(prec ) = 0.28969E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0427
  0.9537  2.9617  2.4626  1.7929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18003964
  -V(xc)+E(xc)   XCENC  =         0.00172782
  PAW double counting   =         0.37043403       -0.36252381
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69629043
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86669203 eV

  energy without entropy =       -1.86669203


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


   POT+DIJ:  cpu time      0.0881: real time      0.0881
    HAMIL1:  cpu time      0.2390: real time      0.2390
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9347: real time      0.9348
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3878: real time      1.3880

 Broyden mixing:
  rms(total) = 0.21868E-03    rms(broyden)= 0.21868E-03
  rms(prec ) = 0.25805E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0044
  2.8703  1.0424  2.3930  1.9905  1.7258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18035149
  -V(xc)+E(xc)   XCENC  =         0.00173697
  PAW double counting   =         0.34968353       -0.34186569
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69705979
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86785647 eV

  energy without entropy =       -1.86785647


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


   POT+DIJ:  cpu time      0.0880: real time      0.0880
    HAMIL1:  cpu time      0.2391: real time      0.2391
    LRDIAG:  cpu time      0.0386: real time      0.0387
    LRDIIS:  cpu time      0.9973: real time      0.9974
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4504: real time      1.4507

 Broyden mixing:
  rms(total) = 0.71560E-04    rms(broyden)= 0.71560E-04
  rms(prec ) = 0.13616E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9653
  3.1203  2.5436  2.3232  1.8084  0.9981  0.9981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18038449
  -V(xc)+E(xc)   XCENC  =         0.00173712
  PAW double counting   =         0.35222854       -0.34439494
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69703423
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86784800 eV

  energy without entropy =       -1.86784800


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


   POT+DIJ:  cpu time      0.0880: real time      0.0880
    HAMIL1:  cpu time      0.2388: real time      0.2388
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9204: real time      0.9205
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3734: real time      1.3738

 Broyden mixing:
  rms(total) = 0.76445E-05    rms(broyden)= 0.76445E-05
  rms(prec ) = 0.14224E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0044
  3.1345  2.6803  2.5117  0.9942  0.9942  1.9039  1.8122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036091
  -V(xc)+E(xc)   XCENC  =         0.00173721
  PAW double counting   =         0.35150152       -0.34367073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708070
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787360 eV

  energy without entropy =       -1.86787360


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


   POT+DIJ:  cpu time      0.0881: real time      0.0881
    HAMIL1:  cpu time      0.2391: real time      0.2391
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.7790: real time      0.7792
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2326: real time      1.2329

 Broyden mixing:
  rms(total) = 0.54433E-05    rms(broyden)= 0.54433E-05
  rms(prec ) = 0.58221E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9104
  3.1061  2.5974  2.4520  2.2722  1.8042  0.9985  0.9863  1.0667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036383
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35153857       -0.34370649
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708013
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787464 eV

  energy without entropy =       -1.86787464


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


   POT+DIJ:  cpu time      0.0879: real time      0.0879
    HAMIL1:  cpu time      0.2397: real time      0.2397
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.5983: real time      0.5984
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0519: real time      1.0522

 Broyden mixing:
  rms(total) = 0.13611E-05    rms(broyden)= 0.13611E-05
  rms(prec ) = 0.15505E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9603
  3.1970  2.8464  2.5117  2.5117  1.7860  1.7860  0.9749  1.0147  1.0147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036252
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35149094       -0.34365916
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708010
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787361 eV

  energy without entropy =       -1.86787361


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


   POT+DIJ:  cpu time      0.0880: real time      0.0880
    HAMIL1:  cpu time      0.2369: real time      0.2372
    LRDIAG:  cpu time      0.0391: real time      0.0391
    LRDIIS:  cpu time      0.5661: real time      0.5661
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0178: real time      1.0183

 Broyden mixing:
  rms(total) = 0.76695E-06    rms(broyden)= 0.76695E-06
  rms(prec ) = 0.89135E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8337
  3.1250  2.7098  2.4916  2.4916  1.8103  1.8636  1.0006  1.0006  0.9798  0.8644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036225
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35146467       -0.34363298
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708046
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787379 eV

  energy without entropy =       -1.86787379


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


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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0201: real time      0.0201
    STRESS:  cpu time      0.2943: real time      0.2944
    FORCOR:  cpu time      0.0205: real time      0.0205
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.2959: real time      0.2959
    FORCOR:  cpu time      0.0239: real time      0.0239
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORNLD:  cpu time      0.2104: real time      0.2104

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00074  0.00558  0.00504           ( -0.00000  0.00000  0.00000)
     0.00558 -0.00171  0.00646           (  0.00000 -0.00000  0.00001)
     0.00504  0.00646  0.00147           (  0.00000  0.00001  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00029  0.00219  0.00197
     0.00219 -0.00067  0.00253
     0.00197  0.00253  0.00058


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.01000      2.73446      2.73446    -0.00167 -0.33682  0.00264 (  0.22861  4.00000)
      1.35723      1.36723      1.36723     0.00166 -0.33451  0.00518 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00001 -0.67132  0.00783




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


 Linear response to external field, progress :
  Direction:   3


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2238: real time      0.2239
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.3056: real time      1.3097
    LRDIAG:  cpu time      0.0363: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time      1.6936: real time      1.6981

 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 =        -1.78608900
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78608900 eV

  energy without entropy =       -1.78608900


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2397: real time      0.2397
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9105: real time      0.9134
    LRDIAG:  cpu time      0.0362: real time      0.0362
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3658: real time      1.3688

 Broyden mixing:
  rms(total) = 0.17044E+00    rms(broyden)= 0.17044E+00
  rms(prec ) = 0.52197E+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 =        -1.81516489
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81516489 eV

  energy without entropy =       -1.81516489


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


   POT+DIJ:  cpu time      0.0882: real time      0.0883
    HAMIL1:  cpu time      0.2408: real time      0.2408
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9263: real time      0.9264
    LRDIAG:  cpu time      0.0383: real time      0.0383
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3850: real time      1.3855

 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   =        -0.03364263
  -V(xc)+E(xc)   XCENC  =         0.00028401
  PAW double counting   =         0.10003986       -0.09880005
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74700657
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77912537 eV

  energy without entropy =       -1.77912537


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


   POT+DIJ:  cpu time      0.0969: real time      0.0969
    HAMIL1:  cpu time      0.2539: real time      0.2539
    LRDIAG:  cpu time      0.0428: real time      0.0428
    LRDIIS:  cpu time      0.9077: real time      0.9079
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3892: real time      1.3895

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

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2171
  1.9737  2.4604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15846599
  -V(xc)+E(xc)   XCENC  =         0.00141994
  PAW double counting   =         0.42533751       -0.41880058
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69143535
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84194447 eV

  energy without entropy =       -1.84194447


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


   POT+DIJ:  cpu time      0.0885: real time      0.0885
    HAMIL1:  cpu time      0.2402: real time      0.2403
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9069: real time      0.9070
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3621: real time      1.3625

 Broyden mixing:
  rms(total) = 0.41915E-02    rms(broyden)= 0.41915E-02
  rms(prec ) = 0.67677E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4484
  2.7656  2.7656  1.8141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17951111
  -V(xc)+E(xc)   XCENC  =         0.00171663
  PAW double counting   =         0.40239373       -0.39433404
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69547065
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86520544 eV

  energy without entropy =       -1.86520544


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


   POT+DIJ:  cpu time      0.0883: real time      0.0884
    HAMIL1:  cpu time      0.2415: real time      0.2415
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9685: real time      0.9685
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4248: real time      1.4251

 Broyden mixing:
  rms(total) = 0.17018E-02    rms(broyden)= 0.17018E-02
  rms(prec ) = 0.28971E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0429
  0.9542  2.9619  2.4627  1.7929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18004014
  -V(xc)+E(xc)   XCENC  =         0.00172783
  PAW double counting   =         0.37043632       -0.36252605
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69629355
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86669559 eV

  energy without entropy =       -1.86669559


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


   POT+DIJ:  cpu time      0.0885: real time      0.0885
    HAMIL1:  cpu time      0.2395: real time      0.2395
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9351: real time      0.9367
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3894: real time      1.3911

 Broyden mixing:
  rms(total) = 0.22009E-03    rms(broyden)= 0.22009E-03
  rms(prec ) = 0.25904E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0045
  2.8691  1.0438  2.3906  1.9936  1.7256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18035165
  -V(xc)+E(xc)   XCENC  =         0.00173698
  PAW double counting   =         0.34967056       -0.34185275
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69706289
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86785975 eV

  energy without entropy =       -1.86785975


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


   POT+DIJ:  cpu time      0.0883: real time      0.0885
    HAMIL1:  cpu time      0.2401: real time      0.2402
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      1.0054: real time      1.0056
    LRDIAG:  cpu time      0.0361: real time      0.0361
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4607: real time      1.4613

 Broyden mixing:
  rms(total) = 0.72462E-04    rms(broyden)= 0.72462E-04
  rms(prec ) = 0.13706E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9650
  3.1197  2.5438  2.3224  1.8084  0.9979  0.9979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18038528
  -V(xc)+E(xc)   XCENC  =         0.00173713
  PAW double counting   =         0.35224127       -0.34440757
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69703691
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86785136 eV

  energy without entropy =       -1.86785136


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


   POT+DIJ:  cpu time      0.0891: real time      0.0891
    HAMIL1:  cpu time      0.2410: real time      0.2410
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9261: real time      0.9262
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3828: real time      1.3830

 Broyden mixing:
  rms(total) = 0.76147E-05    rms(broyden)= 0.76147E-05
  rms(prec ) = 0.14208E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0047
  3.1342  2.6795  2.5119  0.9943  0.9943  1.9073  1.8115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036128
  -V(xc)+E(xc)   XCENC  =         0.00173722
  PAW double counting   =         0.35150733       -0.34367651
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708357
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787681 eV

  energy without entropy =       -1.86787681


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


   POT+DIJ:  cpu time      0.0883: real time      0.0883
    HAMIL1:  cpu time      0.2413: real time      0.2414
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.7783: real time      0.7783
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2345: real time      1.2348

 Broyden mixing:
  rms(total) = 0.54581E-05    rms(broyden)= 0.54581E-05
  rms(prec ) = 0.58351E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9109
  3.1055  1.8042  2.5970  2.4538  2.2749  1.0018  0.9837  1.0662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036416
  -V(xc)+E(xc)   XCENC  =         0.00173725
  PAW double counting   =         0.35153984       -0.34370775
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708308
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787790 eV

  energy without entropy =       -1.86787790


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


   POT+DIJ:  cpu time      0.0890: real time      0.0890
    HAMIL1:  cpu time      0.2410: real time      0.2411
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.5927: real time      0.5927
    LRDIAG:  cpu time      0.0359: real time      0.0360
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0496: real time      1.0499

 Broyden mixing:
  rms(total) = 0.13477E-05    rms(broyden)= 0.13477E-05
  rms(prec ) = 0.15386E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9597
  3.1937  2.8415  2.5097  2.5097  1.7883  1.7883  0.9754  1.0154  1.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036283
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35149185       -0.34366005
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708306
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787686 eV

  energy without entropy =       -1.86787686


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


   POT+DIJ:  cpu time      0.0885: real time      0.0886
    HAMIL1:  cpu time      0.2424: real time      0.2424
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.5593: real time      0.5594
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0171: real time      1.0173

 Broyden mixing:
  rms(total) = 0.75498E-06    rms(broyden)= 0.75498E-06
  rms(prec ) = 0.87239E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8333
  3.1241  2.7059  2.4926  2.4926  1.8103  1.8614  0.9997  0.9997  0.9790  0.8671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036256
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35146587       -0.34363416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708342
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787704 eV

  energy without entropy =       -1.86787704


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


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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.2943: real time      0.2943
    FORCOR:  cpu time      0.0204: real time      0.0204
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.2917: real time      0.2917
    FORCOR:  cpu time      0.0201: real time      0.0201
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.2013: real time      0.2027

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
     0.00084  0.00678  0.00418           (  0.00000  0.00000  0.00000)
     0.00679  0.00262  0.00480           (  0.00000  0.00001  0.00000)
     0.00418  0.00480 -0.00513           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.00033  0.00266  0.00164
     0.00266  0.00103  0.00188
     0.00164  0.00188 -0.00201


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.01000      2.73446      2.73446    -0.00120  0.00283 -0.33734 (  0.22861  4.00000)
      1.35723      1.36723      1.36723     0.00121  0.00500 -0.33399 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000  0.00783 -0.67133




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.447702     0.000103     0.000058
           0.000063    16.429597    -0.260548
           0.000062    -0.260548    16.429624
 ------------------------------------------------------



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




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.447702     0.000103     0.000058
           0.000063    16.429597    -0.260548
           0.000062    -0.260548    16.429624
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00159    -0.00204     0.00279     0.00500     0.00531     0.00643
  y    -0.00074    -0.00171     0.00147     0.00558     0.00646     0.00504
  z     0.00084     0.00262    -0.00513     0.00679     0.00480     0.00418

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00062    -0.00080     0.00109     0.00196     0.00208     0.00252
  y    -0.00029    -0.00067     0.00058     0.00219     0.00253     0.00197
  z     0.00033     0.00103    -0.00201     0.00266     0.00188     0.00164
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -0.00113    -0.00165    -0.00113
    2    -0.00167    -0.00115    -0.00127
    3    -0.00120    -0.00108    -0.00168
 ion    2
    1     0.00113     0.00165     0.00113
    2     0.00167     0.00115     0.00127
    3     0.00120     0.00108     0.00168


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


     LOOP+:  cpu time    110.3201: real time    113.5295
    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):      110.727
                            User time (sec):      109.844
                          System time (sec):        0.884
                         Elapsed time (sec):      115.633
  
                   Maximum memory used (kb):      249412.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       144156
                          Major page faults:            0
                 Voluntary context switches:         1388
