 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.25  11:26:02
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


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

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


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


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


 ion  position               nearest neighbor table
   1  0.002  0.002  0.998-   2 2.36   2 2.36   2 2.38   2 2.38
   2  0.248  0.248  0.252-   1 2.36   1 2.36   1 2.38   1 2.38
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :      40.8927

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674

  position of ions in fractional coordinates (direct lattice)
     0.001828513  0.001828513  0.998171487
     0.248171487  0.248171487  0.251828513

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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

 
 
 KPOINTS: Gamma                                   

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    6    6    6

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.030475210  0.030475210  0.030475210     0.166666667  0.000000000  0.000000000
     0.030475210 -0.030475210  0.030475210     0.000000000  0.166666667 -0.000000000
     0.030475210  0.030475210 -0.030475210    -0.000000000 -0.000000000  0.166666667

  Length of vectors
     0.052784612  0.052784612  0.052784612

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    112 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667  0.000000  0.000000      2.000000
  0.000000  0.166667  0.000000      2.000000
  0.000000  0.000000  0.166667      2.000000
  0.166667  0.166667  0.166667      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.333333  0.333333  0.333333      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
  0.166667  0.166667  0.000000      2.000000
  0.000000  0.166667  0.166667      2.000000
  0.166667  0.000000  0.166667      2.000000
  0.333333  0.166667  0.000000      2.000000
  0.000000  0.333333  0.166667      2.000000
  0.166667  0.000000  0.333333      2.000000
  0.166667  0.166667 -0.166667      2.000000
  0.333333  0.166667  0.333333      2.000000
  0.166667  0.333333  0.000000      2.000000
  0.166667 -0.166667 -0.166667      2.000000
  0.333333  0.333333  0.166667      2.000000
  0.000000  0.166667  0.333333      2.000000
 -0.166667  0.166667 -0.166667      2.000000
  0.166667  0.333333  0.333333      2.000000
  0.333333  0.000000  0.166667      2.000000
  0.500000  0.166667  0.000000      2.000000
  0.000000  0.500000  0.166667      2.000000
  0.166667  0.000000  0.500000      2.000000
  0.166667  0.166667 -0.333333      2.000000
  0.500000  0.333333  0.500000      2.000000
  0.166667  0.500000  0.000000      2.000000
  0.333333 -0.166667 -0.166667      2.000000
  0.500000  0.500000  0.333333      2.000000
  0.000000  0.166667  0.500000      2.000000
 -0.166667  0.333333 -0.166667      2.000000
  0.333333  0.500000  0.500000      2.000000
  0.500000  0.000000  0.166667      2.000000
 -0.333333  0.166667  0.000000      2.000000
  0.000000 -0.333333  0.166667      2.000000
  0.166667  0.000000 -0.333333      2.000000
  0.166667  0.166667  0.500000      2.000000
 -0.333333  0.500000 -0.333333      2.000000
  0.166667 -0.333333  0.000000      2.000000
  0.500000 -0.166667 -0.166667      2.000000
 -0.333333 -0.333333  0.500000      2.000000
  0.000000  0.166667 -0.333333      2.000000
 -0.166667  0.500000 -0.166667      2.000000
  0.500000 -0.333333 -0.333333      2.000000
 -0.333333  0.000000  0.166667      2.000000
 -0.166667  0.166667  0.000000      2.000000
  0.000000 -0.166667  0.166667      2.000000
  0.166667  0.000000 -0.166667      2.000000
  0.166667  0.166667  0.333333      2.000000
 -0.166667 -0.333333 -0.166667      2.000000
 -0.333333 -0.166667 -0.166667      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.333333      2.000000
  0.333333  0.000000  0.333333      2.000000
  0.500000  0.333333  0.000000      2.000000
  0.000000  0.500000  0.333333      2.000000
  0.333333  0.000000  0.500000      2.000000
  0.333333  0.333333 -0.166667      2.000000
  0.500000  0.166667  0.500000      2.000000
  0.333333  0.500000  0.000000      2.000000
  0.166667 -0.333333 -0.333333      2.000000
  0.500000  0.500000  0.166667      2.000000
  0.000000  0.333333  0.500000      2.000000
 -0.333333  0.166667 -0.333333      2.000000
  0.166667  0.500000  0.500000      2.000000
  0.500000  0.000000  0.333333      2.000000
 -0.333333  0.333333  0.000000      2.000000
  0.000000 -0.333333  0.333333      2.000000
  0.333333  0.000000 -0.333333      2.000000
  0.333333  0.333333 -0.333333      2.000000
 -0.333333  0.333333 -0.333333      2.000000
  0.333333 -0.333333 -0.333333      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
  0.500000  0.333333  0.166667      2.000000
  0.166667  0.500000  0.333333      2.000000
  0.333333  0.166667  0.500000      2.000000
  0.333333  0.166667 -0.166667      2.000000
  0.500000  0.166667  0.333333      2.000000
  0.166667 -0.333333 -0.166667      2.000000
  0.166667  0.333333 -0.166667      2.000000
  0.166667 -0.166667 -0.333333      2.000000
  0.333333  0.500000  0.166667      2.000000
 -0.166667  0.166667 -0.333333      2.000000
 -0.333333  0.166667 -0.166667      2.000000
  0.166667  0.333333  0.500000      2.000000
 -0.333333  0.333333  0.166667      2.000000
  0.166667 -0.333333  0.333333      2.000000
  0.333333  0.166667 -0.333333      2.000000
 -0.333333  0.333333  0.500000      2.000000
  0.166667  0.500000 -0.166667      2.000000
  0.333333 -0.166667 -0.333333      2.000000
  0.500000 -0.333333  0.333333      2.000000
 -0.166667  0.166667  0.500000      2.000000
 -0.333333  0.333333 -0.166667      2.000000
  0.333333  0.500000 -0.333333      2.000000
  0.500000 -0.166667  0.166667      2.000000
 -0.166667 -0.333333  0.333333      2.000000
 -0.333333  0.500000  0.166667      2.000000
  0.166667 -0.333333  0.500000      2.000000
  0.500000  0.166667 -0.333333      2.000000
  0.500000  0.333333 -0.166667      2.000000
 -0.333333  0.166667  0.500000      2.000000
  0.166667  0.500000 -0.333333      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.030475  0.030475  0.030475      2.000000
  0.030475 -0.030475  0.030475      2.000000
  0.030475  0.030475 -0.030475      2.000000
  0.030475  0.030475  0.030475      2.000000
 -0.060950  0.060950  0.060950      2.000000
  0.060950 -0.060950  0.060950      2.000000
  0.060950  0.060950 -0.060950      2.000000
  0.060950  0.060950  0.060950      2.000000
 -0.091426  0.091426  0.091426      1.000000
  0.091426 -0.091426  0.091426      1.000000
  0.091426  0.091426 -0.091426      1.000000
  0.091426  0.091426  0.091426      1.000000
  0.000000  0.000000  0.060950      2.000000
  0.060950  0.000000  0.000000      2.000000
  0.000000  0.060950  0.000000      2.000000
 -0.030475  0.030475  0.091426      2.000000
  0.091426 -0.030475  0.030475      2.000000
  0.030475  0.091426 -0.030475      2.000000
 -0.030475 -0.030475  0.091426      2.000000
  0.030475  0.091426  0.030475      2.000000
  0.030475 -0.030475  0.091426      2.000000
 -0.091426  0.030475  0.030475      2.000000
  0.030475  0.030475  0.091426      2.000000
  0.091426  0.030475 -0.030475      2.000000
  0.030475 -0.091426  0.030475      2.000000
  0.091426  0.030475  0.030475      2.000000
 -0.030475  0.091426  0.030475      2.000000
 -0.060950  0.060950  0.121901      2.000000
  0.121901 -0.060950  0.060950      2.000000
  0.060950  0.121901 -0.060950      2.000000
 -0.060950 -0.060950  0.121901      2.000000
  0.060950  0.121901  0.060950      2.000000
  0.060950 -0.060950  0.121901      2.000000
 -0.121901  0.060950  0.060950      2.000000
  0.060950  0.060950  0.121901      2.000000
  0.121901  0.060950 -0.060950      2.000000
  0.060950 -0.121901  0.060950      2.000000
  0.121901  0.060950  0.060950      2.000000
 -0.060950  0.121901  0.060950      2.000000
  0.091426 -0.091426 -0.030475      2.000000
 -0.030475  0.091426 -0.091426      2.000000
 -0.091426 -0.030475  0.091426      2.000000
  0.091426  0.091426 -0.030475      2.000000
  0.091426 -0.213326  0.091426      2.000000
 -0.091426  0.091426 -0.030475      2.000000
 -0.152376  0.091426  0.091426      2.000000
  0.091426  0.091426 -0.213326      2.000000
 -0.030475 -0.091426  0.091426      2.000000
  0.091426 -0.152376  0.091426      2.000000
 -0.213326  0.091426  0.091426      2.000000
  0.091426 -0.030475 -0.091426      2.000000
  0.060950 -0.060950  0.000000      2.000000
  0.000000  0.060950 -0.060950      2.000000
 -0.060950  0.000000  0.060950      2.000000
  0.060950  0.060950  0.000000      2.000000
 -0.060950  0.000000 -0.060950      2.000000
  0.000000 -0.060950 -0.060950      2.000000
  0.000000  0.000000  0.121901      2.000000
  0.121901  0.000000  0.000000      2.000000
  0.000000  0.121901  0.000000      2.000000
 -0.030475  0.030475  0.152376      2.000000
  0.152376 -0.030475  0.030475      2.000000
  0.030475  0.152376 -0.030475      2.000000
 -0.030475 -0.030475  0.152376      2.000000
  0.030475  0.152376  0.030475      2.000000
  0.030475 -0.030475  0.152376      2.000000
 -0.152376  0.030475  0.030475      2.000000
  0.030475  0.030475  0.152376      2.000000
  0.152376  0.030475 -0.030475      2.000000
  0.030475 -0.152376  0.030475      2.000000
  0.152376  0.030475  0.030475      2.000000
 -0.030475  0.152376  0.030475      2.000000
  0.121901 -0.121901  0.000000      2.000000
  0.000000  0.121901 -0.121901      2.000000
 -0.121901  0.000000  0.121901      2.000000
 -0.060950 -0.060950  0.182851      2.000000
  0.060950 -0.182851  0.060950      2.000000
 -0.182851  0.060950  0.060950      2.000000
  0.000000  0.000000  0.182851      1.000000
  0.182851  0.000000  0.000000      1.000000
  0.000000  0.182851  0.000000      1.000000
  0.000000  0.060950  0.121901      2.000000
  0.121901  0.000000  0.060950      2.000000
  0.060950  0.121901  0.000000      2.000000
 -0.060950  0.000000  0.121901      2.000000
  0.000000  0.121901  0.060950      2.000000
 -0.121901  0.060950  0.000000      2.000000
  0.000000 -0.060950  0.121901      2.000000
 -0.121901  0.000000  0.060950      2.000000
  0.060950  0.000000  0.121901      2.000000
  0.000000 -0.121901  0.060950      2.000000
  0.060950 -0.121901  0.000000      2.000000
  0.121901  0.060950  0.000000      2.000000
  0.152376 -0.091426 -0.030475      2.000000
 -0.030475  0.152376 -0.091426      2.000000
 -0.091426 -0.030475  0.152376      2.000000
  0.213326 -0.030475 -0.091426      2.000000
  0.030475 -0.091426  0.152376      2.000000
 -0.152376  0.030475  0.091426      2.000000
 -0.091426  0.213326 -0.030475      2.000000
  0.152376  0.030475 -0.091426      2.000000
  0.091426 -0.152376  0.030475      2.000000
 -0.030475 -0.091426  0.213326      2.000000
 -0.091426  0.152376  0.030475      2.000000
  0.030475  0.091426 -0.152376      2.000000
  0.182851 -0.121901  0.000000      2.000000
  0.000000  0.182851 -0.121901      2.000000
 -0.121901  0.000000  0.182851      2.000000
 -0.060950  0.000000  0.182851      2.000000
  0.182851  0.000000 -0.121901      2.000000
  0.000000 -0.121901  0.182851      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    216 k-points in 1st BZ
 the following    216 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00462963   1 t-inv F
  0.166667  0.000000  0.000000    0.00462963   2 t-inv F
  0.000000  0.166667  0.000000    0.00462963   3 t-inv F
  0.000000  0.000000  0.166667    0.00462963   4 t-inv F
  0.166667  0.166667  0.166667    0.00462963   5 t-inv F
  0.333333  0.000000  0.000000    0.00462963   6 t-inv F
  0.000000  0.333333  0.000000    0.00462963   7 t-inv F
  0.000000  0.000000  0.333333    0.00462963   8 t-inv F
  0.333333  0.333333  0.333333    0.00462963   9 t-inv F
  0.500000  0.000000  0.000000    0.00462963  10 t-inv F
  0.000000  0.500000  0.000000    0.00462963  11 t-inv F
  0.000000  0.000000  0.500000    0.00462963  12 t-inv F
  0.500000  0.500000  0.500000    0.00462963  13 t-inv F
  0.166667  0.166667  0.000000    0.00462963  14 t-inv F
  0.000000  0.166667  0.166667    0.00462963  15 t-inv F
  0.166667  0.000000  0.166667    0.00462963  16 t-inv F
  0.333333  0.166667  0.000000    0.00462963  17 t-inv F
  0.000000  0.333333  0.166667    0.00462963  18 t-inv F
  0.166667  0.000000  0.333333    0.00462963  19 t-inv F
  0.166667  0.166667 -0.166667    0.00462963  20 t-inv F
  0.333333  0.166667  0.333333    0.00462963  21 t-inv F
  0.166667  0.333333  0.000000    0.00462963  22 t-inv F
  0.166667 -0.166667 -0.166667    0.00462963  23 t-inv F
  0.333333  0.333333  0.166667    0.00462963  24 t-inv F
  0.000000  0.166667  0.333333    0.00462963  25 t-inv F
 -0.166667  0.166667 -0.166667    0.00462963  26 t-inv F
  0.166667  0.333333  0.333333    0.00462963  27 t-inv F
  0.333333  0.000000  0.166667    0.00462963  28 t-inv F
  0.500000  0.166667  0.000000    0.00462963  29 t-inv F
  0.000000  0.500000  0.166667    0.00462963  30 t-inv F
  0.166667  0.000000  0.500000    0.00462963  31 t-inv F
  0.166667  0.166667 -0.333333    0.00462963  32 t-inv F
  0.500000  0.333333  0.500000    0.00462963  33 t-inv F
  0.166667  0.500000  0.000000    0.00462963  34 t-inv F
  0.333333 -0.166667 -0.166667    0.00462963  35 t-inv F
  0.500000  0.500000  0.333333    0.00462963  36 t-inv F
  0.000000  0.166667  0.500000    0.00462963  37 t-inv F
 -0.166667  0.333333 -0.166667    0.00462963  38 t-inv F
  0.333333  0.500000  0.500000    0.00462963  39 t-inv F
  0.500000  0.000000  0.166667    0.00462963  40 t-inv F
 -0.333333  0.166667  0.000000    0.00462963  41 t-inv F
  0.000000 -0.333333  0.166667    0.00462963  42 t-inv F
  0.166667  0.000000 -0.333333    0.00462963  43 t-inv F
  0.166667  0.166667  0.500000    0.00462963  44 t-inv F
 -0.333333  0.500000 -0.333333    0.00462963  45 t-inv F
  0.166667 -0.333333  0.000000    0.00462963  46 t-inv F
  0.500000 -0.166667 -0.166667    0.00462963  47 t-inv F
 -0.333333 -0.333333  0.500000    0.00462963  48 t-inv F
  0.000000  0.166667 -0.333333    0.00462963  49 t-inv F
 -0.166667  0.500000 -0.166667    0.00462963  50 t-inv F
  0.500000 -0.333333 -0.333333    0.00462963  51 t-inv F
 -0.333333  0.000000  0.166667    0.00462963  52 t-inv F
 -0.166667  0.166667  0.000000    0.00462963  53 t-inv F
  0.000000 -0.166667  0.166667    0.00462963  54 t-inv F
  0.166667  0.000000 -0.166667    0.00462963  55 t-inv F
  0.166667  0.166667  0.333333    0.00462963  56 t-inv F
 -0.166667 -0.333333 -0.166667    0.00462963  57 t-inv F
 -0.333333 -0.166667 -0.166667    0.00462963  58 t-inv F
  0.333333  0.333333  0.000000    0.00462963  59 t-inv F
  0.000000  0.333333  0.333333    0.00462963  60 t-inv F
  0.333333  0.000000  0.333333    0.00462963  61 t-inv F
  0.500000  0.333333  0.000000    0.00462963  62 t-inv F
  0.000000  0.500000  0.333333    0.00462963  63 t-inv F
  0.333333  0.000000  0.500000    0.00462963  64 t-inv F
  0.333333  0.333333 -0.166667    0.00462963  65 t-inv F
  0.500000  0.166667  0.500000    0.00462963  66 t-inv F
  0.333333  0.500000  0.000000    0.00462963  67 t-inv F
  0.166667 -0.333333 -0.333333    0.00462963  68 t-inv F
  0.500000  0.500000  0.166667    0.00462963  69 t-inv F
  0.000000  0.333333  0.500000    0.00462963  70 t-inv F
 -0.333333  0.166667 -0.333333    0.00462963  71 t-inv F
  0.166667  0.500000  0.500000    0.00462963  72 t-inv F
  0.500000  0.000000  0.333333    0.00462963  73 t-inv F
 -0.333333  0.333333  0.000000    0.00462963  74 t-inv F
  0.000000 -0.333333  0.333333    0.00462963  75 t-inv F
  0.333333  0.000000 -0.333333    0.00462963  76 t-inv F
  0.333333  0.333333 -0.333333    0.00462963  77 t-inv F
 -0.333333  0.333333 -0.333333    0.00462963  78 t-inv F
  0.333333 -0.333333 -0.333333    0.00462963  79 t-inv F
  0.500000  0.500000  0.000000    0.00462963  80 t-inv F
  0.000000  0.500000  0.500000    0.00462963  81 t-inv F
  0.500000  0.000000  0.500000    0.00462963  82 t-inv F
  0.500000  0.333333  0.166667    0.00462963  83 t-inv F
  0.166667  0.500000  0.333333    0.00462963  84 t-inv F
  0.333333  0.166667  0.500000    0.00462963  85 t-inv F
  0.333333  0.166667 -0.166667    0.00462963  86 t-inv F
  0.500000  0.166667  0.333333    0.00462963  87 t-inv F
  0.166667 -0.333333 -0.166667    0.00462963  88 t-inv F
  0.166667  0.333333 -0.166667    0.00462963  89 t-inv F
  0.166667 -0.166667 -0.333333    0.00462963  90 t-inv F
  0.333333  0.500000  0.166667    0.00462963  91 t-inv F
 -0.166667  0.166667 -0.333333    0.00462963  92 t-inv F
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  0.333333  0.166667 -0.333333    0.00462963  97 t-inv F
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  0.166667  0.500000 -0.166667    0.00462963  99 t-inv F
  0.333333 -0.166667 -0.333333    0.00462963 100 t-inv F
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  0.500000 -0.166667  0.166667    0.00462963 105 t-inv F
 -0.166667 -0.333333  0.333333    0.00462963 106 t-inv F
 -0.333333  0.500000  0.166667    0.00462963 107 t-inv F
  0.166667 -0.333333  0.500000    0.00462963 108 t-inv F
  0.500000  0.166667 -0.333333    0.00462963 109 t-inv F
  0.500000  0.333333 -0.166667    0.00462963 110 t-inv F
 -0.333333  0.166667  0.500000    0.00462963 111 t-inv F
  0.166667  0.500000 -0.333333    0.00462963 112 t-inv F
 -0.166667 -0.000000 -0.000000    0.00462963   2 t-inv T
 -0.000000 -0.166667 -0.000000    0.00462963   3 t-inv T
 -0.000000 -0.000000 -0.166667    0.00462963   4 t-inv T
 -0.166667 -0.166667 -0.166667    0.00462963   5 t-inv T
 -0.333333 -0.000000 -0.000000    0.00462963   6 t-inv T
 -0.000000 -0.333333 -0.000000    0.00462963   7 t-inv T
 -0.000000 -0.000000 -0.333333    0.00462963   8 t-inv T
 -0.333333 -0.333333 -0.333333    0.00462963   9 t-inv T
 -0.166667 -0.166667 -0.000000    0.00462963  14 t-inv T
 -0.000000 -0.166667 -0.166667    0.00462963  15 t-inv T
 -0.166667 -0.000000 -0.166667    0.00462963  16 t-inv T
 -0.333333 -0.166667 -0.000000    0.00462963  17 t-inv T
 -0.000000 -0.333333 -0.166667    0.00462963  18 t-inv T
 -0.166667 -0.000000 -0.333333    0.00462963  19 t-inv T
 -0.166667 -0.166667  0.166667    0.00462963  20 t-inv T
 -0.333333 -0.166667 -0.333333    0.00462963  21 t-inv T
 -0.166667 -0.333333 -0.000000    0.00462963  22 t-inv T
 -0.166667  0.166667  0.166667    0.00462963  23 t-inv T
 -0.333333 -0.333333 -0.166667    0.00462963  24 t-inv T
 -0.000000 -0.166667 -0.333333    0.00462963  25 t-inv T
  0.166667 -0.166667  0.166667    0.00462963  26 t-inv T
 -0.166667 -0.333333 -0.333333    0.00462963  27 t-inv T
 -0.333333 -0.000000 -0.166667    0.00462963  28 t-inv T
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 -0.500000 -0.333333 -0.500000    0.00462963  33 t-inv T
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 -0.333333  0.166667  0.166667    0.00462963  35 t-inv T
 -0.500000 -0.500000 -0.333333    0.00462963  36 t-inv T
 -0.000000 -0.166667 -0.500000    0.00462963  37 t-inv T
  0.166667 -0.333333  0.166667    0.00462963  38 t-inv T
 -0.333333 -0.500000 -0.500000    0.00462963  39 t-inv T
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  0.166667 -0.500000  0.166667    0.00462963  50 t-inv T
 -0.500000  0.333333  0.333333    0.00462963  51 t-inv T
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  0.166667  0.333333  0.166667    0.00462963  57 t-inv T
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 -0.333333 -0.500000 -0.166667    0.00462963  91 t-inv T
  0.166667 -0.166667  0.333333    0.00462963  92 t-inv T
  0.333333 -0.166667  0.166667    0.00462963  93 t-inv T
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 -0.500000  0.333333 -0.333333    0.00462963 101 t-inv T
  0.166667 -0.166667 -0.500000    0.00462963 102 t-inv T
  0.333333 -0.333333  0.166667    0.00462963 103 t-inv T
 -0.333333 -0.500000  0.333333    0.00462963 104 t-inv T
 -0.500000  0.166667 -0.166667    0.00462963 105 t-inv T
  0.166667  0.333333 -0.333333    0.00462963 106 t-inv T
  0.333333 -0.500000 -0.166667    0.00462963 107 t-inv T
 -0.166667  0.333333 -0.500000    0.00462963 108 t-inv T
 -0.500000 -0.166667  0.333333    0.00462963 109 t-inv T
 -0.500000 -0.333333  0.166667    0.00462963 110 t-inv T
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 -0.166667 -0.500000  0.333333    0.00462963 112 t-inv T


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




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

 SYSTEM =  Si finite-field Raman reference         
 POSCAR =  Si                                      

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

 Ewald summation
   EWALD_CUTOFF =   4.00

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

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


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


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


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

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

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


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


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

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

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


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


 Maximum index for augmentation-charges         5353 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0006: real time      0.0006


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




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


    POTLOK:  cpu time      0.0249: real time      0.0267
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      0.8964: real time      0.8964
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.9463: real time      0.9482

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.6408632E+01  (-0.3091850E+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 =        -0.00109536
  eigenvalues    EBANDS =        18.74091373
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.40863171 eV

  energy without entropy =        6.40972707  energy(sigma->0) =        6.40917939


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




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


     EDDAV:  cpu time      1.1368: real time      1.1517
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1371: real time      1.1520

 eigenvalue-minimisations  :  4880
 total energy-change (2. order) :-0.1690476E+02  (-0.1607701E+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 =         1.83505646
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.49613020 eV

  energy without entropy =      -10.49613020  energy(sigma->0) =      -10.49613020


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




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


     EDDAV:  cpu time      1.0689: real time      1.0690
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0692: real time      1.0694

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) :-0.4966483E+00  (-0.4959438E+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 =         1.33840819
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99277847 eV

  energy without entropy =      -10.99277847  energy(sigma->0) =      -10.99277847


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




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


     EDDAV:  cpu time      1.0566: real time      1.0567
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0570: real time      1.0571

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.2906322E-02  (-0.2906199E-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      1.0887: real time      1.0889
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0278: real time      0.0278
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1181: real time      1.1182

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.2561967E-04  (-0.2561952E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4688065 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      0.0237: real time      0.0238
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0702: real time      1.0702
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0269: real time      0.0269
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1468: real time      1.1470

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) : 0.1186060E+00  (-0.5351226E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4633778 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   =       -12.80747414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45351309
  PAW double counting   =       371.34381762     -336.26044894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.80672293
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87710439 eV

  energy without entropy =      -10.87710439  energy(sigma->0) =      -10.87710439


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




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


    POTLOK:  cpu time      0.0224: real time      0.0225
    SETDIJ:  cpu time      0.0247: real time      0.0247
     EDDAV:  cpu time      1.1149: real time      1.1149
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0268: real time      0.0268
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1904: real time      1.1905

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.5500747E-01  (-0.1095928E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4564565 magnetization 

 Broyden mixing:
  rms(total) = 0.16471E-01    rms(broyden)= 0.16471E-01
  rms(prec ) = 0.39745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0403
  1.6826  2.3980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.24208097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06428173
  PAW double counting   =       828.78545826     -793.83614420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.04116048
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82209692 eV

  energy without entropy =      -10.82209692  energy(sigma->0) =      -10.82209692


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




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


    POTLOK:  cpu time      0.0234: real time      0.0235
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      0.9691: real time      0.9692
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0264: real time      0.0264
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0452: real time      1.0453

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) :-0.1403065E-02  (-0.5438674E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4571063 magnetization 

 Broyden mixing:
  rms(total) = 0.87674E-02    rms(broyden)= 0.87674E-02
  rms(prec ) = 0.15005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2177
  2.9830  1.8350  1.8350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.17299022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06439901
  PAW double counting   =       832.13724113     -797.16073937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.94359626
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82349999 eV

  energy without entropy =      -10.82349999  energy(sigma->0) =      -10.82349999


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




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


    POTLOK:  cpu time      0.0229: real time      0.0230
    SETDIJ:  cpu time      0.0243: real time      0.0243
     EDDAV:  cpu time      1.0924: real time      1.0925
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0263: real time      0.0264
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1676: real time      1.1677

 eigenvalue-minimisations  :  4768
 total energy-change (2. order) :-0.2236052E-03  (-0.1767663E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572371 magnetization 

 Broyden mixing:
  rms(total) = 0.61128E-02    rms(broyden)= 0.61128E-02
  rms(prec ) = 0.72024E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0692
  2.7888  2.3253  2.3253  0.8373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.22662925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05377572
  PAW double counting   =       841.32900609     -806.34948382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98336787
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82372359 eV

  energy without entropy =      -10.82372359  energy(sigma->0) =      -10.82372359


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




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


    POTLOK:  cpu time      0.0232: real time      0.0233
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0202: real time      1.0202
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0967: real time      1.0969

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) :-0.2057156E-04  (-0.1173550E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4571994 magnetization 

 Broyden mixing:
  rms(total) = 0.80951E-03    rms(broyden)= 0.80951E-03
  rms(prec ) = 0.15562E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9371
  2.9820  2.5268  2.1000  0.9882  1.0887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.23310287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05387508
  PAW double counting   =       833.73358647     -798.75474828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99060437
  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      0.0220: real time      0.0221
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time      1.0828: real time      1.0866
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0272: real time      0.0272
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1581: real time      1.1620

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) :-0.2966375E-05  (-0.4554667E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572249 magnetization 

 Broyden mixing:
  rms(total) = 0.52281E-03    rms(broyden)= 0.52281E-03
  rms(prec ) = 0.63635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1746
  3.0683  3.0683  2.7189  2.2582  1.0260  0.9079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93196993
  -Hartree energ DENC   =       -15.23252089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05383923
  PAW double counting   =       832.57497325     -797.59516614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98901464
  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      0.0235: real time      0.0236
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time      1.0306: real time      1.0365
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0791: real time      1.0850

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) :-0.1359933E-06  (-0.4397822E-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   =       -15.23358846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05399273
  PAW double counting   =       832.01836168     -797.03860230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99028331
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82374727 eV

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


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4726       2 -83.4727
 
 
 
 E-fermi :   5.9299     XC(G=0):  -9.3221     alpha+bet :-11.7304

 val. band max:        5.7186331829   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.3226326688   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.6039994859
 Fermi energy:         5.9298930538

 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      28.4541      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8396      2.00000
      2       3.2954      2.00000
      3       5.1055      2.00000
      4       5.2167      2.00000
      5       7.8848      0.00000
      6       8.7692      0.00000
      7       8.8541      0.00000
      8      10.9144      0.00000
      9      12.7125      0.00000
     10      12.7278      0.00000
     11      14.6273      0.00000
     12      16.1592      0.00000
     13      18.6216      0.00000
     14      18.6971      0.00000
     15      22.8028      0.00000
     16      25.3526      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      22.8028      0.00000
     16      25.3531      0.00000

 k-point     4 :       0.0000    0.0000    0.1667
  band No.  band energies     occupation 
      1      -5.8371      2.00000
      2       3.2211      2.00000
      3       5.1495      2.00000
      4       5.2568      2.00000
      5       7.9270      0.00000
      6       8.7712      0.00000
      7       8.8539      0.00000
      8      10.8864      0.00000
      9      12.6818      0.00000
     10      12.6940      0.00000
     11      14.6164      0.00000
     12      16.2431      0.00000
     13      18.5976      0.00000
     14      18.6741      0.00000
     15      22.8323      0.00000
     16      25.2973      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      25.2989      0.00000

 k-point     6 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8503      2.00000
      2       0.3873      2.00000
      3       4.5751      2.00000
      4       4.6782      2.00000
      5       7.2975      0.00000
      6       9.0466      0.00000
      7       9.1637      0.00000
      8      13.3946      0.00000
      9      13.5802      0.00000
     10      13.6286      0.00000
     11      14.6196      0.00000
     12      19.0286      0.00000
     13      20.0772      0.00000
     14      20.1012      0.00000
     15      22.2016      0.00000
     16      23.1486      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      23.1516      0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.8356      2.00000
      2       0.3170      2.00000
      3       4.6032      2.00000
      4       4.7034      2.00000
      5       7.3292      0.00000
      6       9.0819      0.00000
      7       9.1993      0.00000
      8      13.4055      0.00000
      9      13.5269      0.00000
     10      13.5674      0.00000
     11      14.5840      0.00000
     12      19.0712      0.00000
     13      20.0665      0.00000
     14      20.0923      0.00000
     15      22.2162      0.00000
     16      23.0780      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       4.6033      2.00000
      4       4.7034      2.00000
      5       7.3292      0.00000
      6       9.0820      0.00000
      7       9.1993      0.00000
      8      13.4055      0.00000
      9      13.5269      0.00000
     10      13.5674      0.00000
     11      14.5840      0.00000
     12      19.0712      0.00000
     13      20.0665      0.00000
     14      20.0923      0.00000
     15      22.2162      0.00000
     16      23.0805      0.00000

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

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

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

 k-point    13 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.8912      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       3.5694      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    15 :       0.0000    0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.7175      2.00000
      2       3.5624      2.00000
      3       4.4577      2.00000
      4       4.4631      2.00000
      5       7.3334      0.00000
      6       9.8290      0.00000
      7       9.9223      0.00000
      8       9.9234      0.00000
      9      12.1312      0.00000
     10      13.8592      0.00000
     11      15.2721      0.00000
     12      17.6176      0.00000
     13      17.6213      0.00000
     14      18.1990      0.00000
     15      23.8517      0.00000
     16      24.8729      0.00000

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

 k-point    17 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9199      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    18 :       0.0000    0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.9221      2.00000
      2       1.2603      2.00000
      3       3.6106      2.00000
      4       3.9213      2.00000
      5       7.5881      0.00000
      6       9.6570      0.00000
      7      10.0871      0.00000
      8      10.6184      0.00000
      9      14.6002      0.00000
     10      14.7014      0.00000
     11      15.9696      0.00000
     12      18.3401      0.00000
     13      19.2193      0.00000
     14      20.7458      0.00000
     15      21.5458      0.00000
     16      22.5131      0.00000

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

 k-point    20 :       0.1667    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9155      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    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      -4.9199      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    23 :       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    24 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.9155      2.00000
      2       1.2035      2.00000
      3       3.6269      2.00000
      4       3.9584      2.00000
      5       7.6226      0.00000
      6       9.6152      0.00000
      7      10.1144      0.00000
      8      10.6387      0.00000
      9      14.5758      0.00000
     10      14.6427      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    25 :       0.0000    0.1667    0.3333
  band No.  band energies     occupation 
      1      -4.9131      2.00000
      2       1.1773      2.00000
      3       3.7056      2.00000
      4       3.9133      2.00000
      5       7.5883      0.00000
      6       9.5962      0.00000
      7      10.1536      0.00000
      8      10.6934      0.00000
      9      14.5416      0.00000
     10      14.6130      0.00000
     11      15.9554      0.00000
     12      18.4059      0.00000
     13      19.2452      0.00000
     14      20.7651      0.00000
     15      21.4643      0.00000
     16      22.4303      0.00000

 k-point    26 :      -0.1667    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9221      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      -4.9131      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    28 :       0.3333    0.0000    0.1667
  band No.  band energies     occupation 
      1      -4.9221      2.00000
      2       1.2603      2.00000
      3       3.6106      2.00000
      4       3.9213      2.00000
      5       7.5881      0.00000
      6       9.6570      0.00000
      7      10.0871      0.00000
      8      10.6184      0.00000
      9      14.6002      0.00000
     10      14.7014      0.00000
     11      15.9696      0.00000
     12      18.3401      0.00000
     13      19.2193      0.00000
     14      20.7458      0.00000
     15      21.5458      0.00000
     16      22.5131      0.00000

 k-point    29 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.7725      2.00000
      2      -0.8612      2.00000
      3       2.9158      2.00000
      4       3.8326      2.00000
      5       7.6116      0.00000
      6       9.6681      0.00000
      7      10.2520      0.00000
      8      12.0270      0.00000
      9      14.9401      0.00000
     10      16.0431      0.00000
     11      17.3118      0.00000
     12      17.3144      0.00000
     13      18.0644      0.00000
     14      21.5967      0.00000
     15      23.3719      0.00000
     16      24.5157      0.00000

 k-point    30 :       0.0000    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.7734      2.00000
      2      -0.8536      2.00000
      3       2.8532      2.00000
      4       3.8897      2.00000
      5       7.6590      0.00000
      6       9.6670      0.00000
      7      10.1856      0.00000
      8      11.9929      0.00000
      9      14.9807      0.00000
     10      16.0603      0.00000
     11      17.2705      0.00000
     12      17.3823      0.00000
     13      18.0867      0.00000
     14      21.5372      0.00000
     15      23.3834      0.00000
     16      24.4506      0.00000

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

 k-point    32 :       0.1667    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.7369      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    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      -3.7725      2.00000
      2      -0.8612      2.00000
      3       2.9158      2.00000
      4       3.8326      2.00000
      5       7.6116      0.00000
      6       9.6681      0.00000
      7      10.2520      0.00000
      8      12.0270      0.00000
      9      14.9401      0.00000
     10      16.0431      0.00000
     11      17.3118      0.00000
     12      17.3144      0.00000
     13      18.0644      0.00000
     14      21.5967      0.00000
     15      23.3719      0.00000
     16      24.5157      0.00000

 k-point    35 :       0.3333   -0.1667   -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    36 :       0.5000    0.5000    0.3333
  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    37 :       0.0000    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.7356      2.00000
      2      -0.9507      2.00000
      3       2.9249      2.00000
      4       3.8762      2.00000
      5       7.6589      0.00000
      6       9.6922      0.00000
      7      10.2679      0.00000
      8      11.9777      0.00000
      9      14.9594      0.00000
     10      15.9899      0.00000
     11      17.2388      0.00000
     12      17.3117      0.00000
     13      18.0925      0.00000
     14      21.5460      0.00000
     15      23.3937      0.00000
     16      24.4495      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      -3.7356      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    40 :       0.5000    0.0000    0.1667
  band No.  band energies     occupation 
      1      -3.7734      2.00000
      2      -0.8536      2.00000
      3       2.8532      2.00000
      4       3.8897      2.00000
      5       7.6590      0.00000
      6       9.6670      0.00000
      7      10.1856      0.00000
      8      11.9929      0.00000
      9      14.9807      0.00000
     10      16.0603      0.00000
     11      17.2705      0.00000
     12      17.3823      0.00000
     13      18.0867      0.00000
     14      21.5372      0.00000
     15      23.3834      0.00000
     16      24.4506      0.00000

 k-point    41 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.1457      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    42 :       0.0000   -0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.1380      2.00000
      2      -0.2847      2.00000
      3       2.6022      2.00000
      4       4.3569      2.00000
      5       8.0435      0.00000
      6       9.6801      0.00000
      7       9.8058      0.00000
      8      12.8292      0.00000
      9      12.9638      0.00000
     10      14.9490      0.00000
     11      16.9566      0.00000
     12      18.2570      0.00000
     13      20.3919      0.00000
     14      20.8914      0.00000
     15      21.7497      0.00000
     16      23.3556      0.00000

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

 k-point    44 :       0.1667    0.1667    0.5000
  band No.  band energies     occupation 
      1      -4.1128      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    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      -4.1457      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    47 :       0.5000   -0.1667   -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    48 :      -0.3333   -0.3333    0.5000
  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    49 :       0.0000    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -4.1207      2.00000
      2      -0.3498      2.00000
      3       2.6555      2.00000
      4       4.3442      2.00000
      5       8.0463      0.00000
      6       9.7107      0.00000
      7       9.8784      0.00000
      8      12.7896      0.00000
      9      12.9003      0.00000
     10      14.9268      0.00000
     11      17.0136      0.00000
     12      18.2371      0.00000
     13      20.3539      0.00000
     14      20.8327      0.00000
     15      21.7238      0.00000
     16      23.3889      0.00000

 k-point    50 :      -0.1667    0.5000   -0.1667
  band No.  band energies     occupation 
      1      -4.1380      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      -4.1207      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    52 :      -0.3333    0.0000    0.1667
  band No.  band energies     occupation 
      1      -4.1380      2.00000
      2      -0.2847      2.00000
      3       2.6022      2.00000
      4       4.3569      2.00000
      5       8.0435      0.00000
      6       9.6801      0.00000
      7       9.8058      0.00000
      8      12.8292      0.00000
      9      12.9638      0.00000
     10      14.9490      0.00000
     11      16.9566      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    53 :      -0.1667    0.1667    0.0000
  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    54 :       0.0000   -0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.2611      2.00000
      2       1.9247      2.00000
      3       3.2633      2.00000
      4       5.0677      2.00000
      5       8.5953      0.00000
      6       9.1591      0.00000
      7       9.4321      0.00000
      8      11.2035      0.00000
      9      11.7420      0.00000
     10      14.8788      0.00000
     11      15.9955      0.00000
     12      17.0499      0.00000
     13      18.8891      0.00000
     14      21.0652      0.00000
     15      21.5004      0.00000
     16      24.1231      0.00000

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

 k-point    56 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -5.2557      2.00000
      2       1.8582      2.00000
      3       3.2763      2.00000
      4       5.1417      2.00000
      5       8.6340      0.00000
      6       9.1000      0.00000
      7       9.4652      0.00000
      8      11.2016      0.00000
      9      11.7386      0.00000
     10      14.8088      0.00000
     11      15.9734      0.00000
     12      17.1011      0.00000
     13      18.9306      0.00000
     14      21.0019      0.00000
     15      21.4720      0.00000
     16      24.1219      0.00000

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

 k-point    58 :      -0.3333   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -5.2611      2.00000
      2       1.9247      2.00000
      3       3.2633      2.00000
      4       5.0677      2.00000
      5       8.5953      0.00000
      6       9.1591      0.00000
      7       9.4321      0.00000
      8      11.2035      0.00000
      9      11.7420      0.00000
     10      14.8788      0.00000
     11      15.9955      0.00000
     12      17.0499      0.00000
     13      18.8891      0.00000
     14      21.0652      0.00000
     15      21.5004      0.00000
     16      24.1231      0.00000

 k-point    59 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3234      2.00000
      2       0.6334      2.00000
      3       3.2165      2.00000
      4       3.2915      2.00000
      5       6.3762      0.00000
      6       7.6433      0.00000
      7      12.7924      0.00000
      8      12.7963      0.00000
      9      15.2325      0.00000
     10      15.4413      0.00000
     11      18.5465      0.00000
     12      18.9284      0.00000
     13      19.0241      0.00000
     14      20.6295      0.00000
     15      21.6649      0.00000
     16      21.8681      0.00000

 k-point    60 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.3232      2.00000
      2       0.6307      2.00000
      3       3.2551      2.00000
      4       3.2562      2.00000
      5       6.3779      0.00000
      6       7.6403      0.00000
      7      12.7921      0.00000
      8      12.7947      0.00000
      9      15.2343      0.00000
     10      15.4433      0.00000
     11      18.5403      0.00000
     12      18.9774      0.00000
     13      18.9800      0.00000
     14      20.6290      0.00000
     15      21.6450      0.00000
     16      21.8738      0.00000

 k-point    61 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.3232      2.00000
      2       0.6307      2.00000
      3       3.2551      2.00000
      4       3.2562      2.00000
      5       6.3779      0.00000
      6       7.6403      0.00000
      7      12.7921      0.00000
      8      12.7947      0.00000
      9      15.2343      0.00000
     10      15.4433      0.00000
     11      18.5403      0.00000
     12      18.9774      0.00000
     13      18.9800      0.00000
     14      20.6290      0.00000
     15      21.6450      0.00000
     16      21.8738      0.00000

 k-point    62 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.1927      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      24.1159      0.00000

 k-point    63 :       0.0000    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.1941      2.00000
      2      -0.8684      2.00000
      3       2.0521      2.00000
      4       3.1221      2.00000
      5       6.7179      0.00000
      6       8.3428      0.00000
      7      12.9465      0.00000
      8      12.9962      0.00000
      9      16.1078      0.00000
     10      16.2715      0.00000
     11      17.8789      0.00000
     12      18.3091      0.00000
     13      20.1798      0.00000
     14      21.2162      0.00000
     15      21.3854      0.00000
     16      24.0631      0.00000

 k-point    64 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.1721      2.00000
      2      -0.9231      2.00000
      3       2.0923      2.00000
      4       3.1194      2.00000
      5       6.7128      0.00000
      6       8.3412      0.00000
      7      12.9868      0.00000
      8      13.0442      0.00000
      9      16.0861      0.00000
     10      16.2160      0.00000
     11      17.7861      0.00000
     12      18.2558      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1302      0.00000

 k-point    65 :       0.3333    0.3333   -0.1667
  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      24.0575      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      24.1105      0.00000

 k-point    67 :       0.3333    0.5000    0.0000
  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      24.1210      0.00000

 k-point    68 :       0.1667   -0.3333   -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    69 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.1753      2.00000
      2      -0.9075      2.00000
      3       2.0374      2.00000
      4       3.1563      2.00000
      5       6.7642      0.00000
      6       8.2977      0.00000
      7      12.9810      0.00000
      8      12.9927      0.00000
      9      16.1263      0.00000
     10      16.2382      0.00000
     11      17.8451      0.00000
     12      18.2481      0.00000
     13      20.2099      0.00000
     14      21.2827      0.00000
     15      21.3955      0.00000
     16      24.0574      0.00000

 k-point    70 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.1721      2.00000
      2      -0.9231      2.00000
      3       2.0923      2.00000
      4       3.1194      2.00000
      5       6.7128      0.00000
      6       8.3412      0.00000
      7      12.9868      0.00000
      8      13.0442      0.00000
      9      16.0861      0.00000
     10      16.2160      0.00000
     11      17.7861      0.00000
     12      18.2557      0.00000
     13      20.2144      0.00000
     14      21.2857      0.00000
     15      21.4501      0.00000
     16      24.1167      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      -3.1721      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      24.1099      0.00000

 k-point    73 :       0.5000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -3.1941      2.00000
      2      -0.8684      2.00000
      3       2.0521      2.00000
      4       3.1221      2.00000
      5       6.7179      0.00000
      6       8.3428      0.00000
      7      12.9465      0.00000
      8      12.9962      0.00000
      9      16.1078      0.00000
     10      16.2715      0.00000
     11      17.8789      0.00000
     12      18.3091      0.00000
     13      20.1798      0.00000
     14      21.2162      0.00000
     15      21.3854      0.00000
     16      24.0629      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  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    75 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9966      2.00000
      2      -1.0913      2.00000
      3       1.3105      2.00000
      4       3.5538      2.00000
      5       7.2068      0.00000
      6      11.3959      0.00000
      7      12.0272      0.00000
      8      12.5862      0.00000
      9      12.9193      0.00000
     10      13.2779      0.00000
     11      19.8593      0.00000
     12      20.4313      0.00000
     13      21.0845      0.00000
     14      21.1890      0.00000
     15      22.0441      0.00000
     16      22.9670      0.00000

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

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

 k-point    79 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9966      2.00000
      2      -1.0913      2.00000
      3       1.3105      2.00000
      4       3.5538      2.00000
      5       7.2068      0.00000
      6      11.3959      0.00000
      7      12.0272      0.00000
      8      12.5862      0.00000
      9      12.9193      0.00000
     10      13.2779      0.00000
     11      19.8593      0.00000
     12      20.4313      0.00000
     13      21.0845      0.00000
     14      21.1890      0.00000
     15      22.0441      0.00000
     16      22.9670      0.00000

 k-point    80 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1874      2.00000
      2      -2.0602      2.00000
      3       2.7928      2.00000
      4       2.8608      2.00000
      5       6.3226      0.00000
      6       6.4202      0.00000
      7      15.5408      0.00000
      8      15.5727      0.00000
      9      16.5222      0.00000
     10      16.5370      0.00000
     11      17.9673      0.00000
     12      18.1566      0.00000
     13      18.3143      0.00000
     14      18.5365      0.00000
     15      24.2408      0.00000
     16      24.3559      0.00000

 k-point    81 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.1247      2.00000
      2      -2.1246      2.00000
      3       2.8281      2.00000
      4       2.8281      2.00000
      5       6.3708      0.00000
      6       6.3708      0.00000
      7      15.5583      0.00000
      8      15.5583      0.00000
      9      16.5235      0.00000
     10      16.5235      0.00000
     11      18.0643      0.00000
     12      18.0643      0.00000
     13      18.4263      0.00000
     14      18.4263      0.00000
     15      24.2968      0.00000
     16      24.2968      0.00000

 k-point    82 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.1247      2.00000
      2      -2.1246      2.00000
      3       2.8281      2.00000
      4       2.8281      2.00000
      5       6.3708      0.00000
      6       6.3708      0.00000
      7      15.5583      0.00000
      8      15.5583      0.00000
      9      16.5235      0.00000
     10      16.5235      0.00000
     11      18.0643      0.00000
     12      18.0643      0.00000
     13      18.4263      0.00000
     14      18.4263      0.00000
     15      24.2968      0.00000
     16      24.2968      0.00000

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

 k-point    84 :       0.1667    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.9473      2.00000
      2       0.0137      2.00000
      3       2.1310      2.00000
      4       3.3797      2.00000
      5       8.4636      0.00000
      6       9.3390      0.00000
      7       9.7998      0.00000
      8      12.6025      0.00000
      9      14.5265      0.00000
     10      15.4180      0.00000
     11      18.4540      0.00000
     12      18.7389      0.00000
     13      19.4081      0.00000
     14      20.3696      0.00000
     15      22.0512      0.00000
     16      23.2742      0.00000

 k-point    85 :       0.3333    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.9332      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    86 :       0.3333    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2       0.0152      2.00000
      3       2.1296      2.00000
      4       3.3793      2.00000
      5       8.4620      0.00000
      6       9.3427      0.00000
      7       9.7983      0.00000
      8      12.6050      0.00000
      9      14.5200      0.00000
     10      15.4222      0.00000
     11      18.4532      0.00000
     12      18.7369      0.00000
     13      19.4127      0.00000
     14      20.3669      0.00000
     15      22.0540      0.00000
     16      23.2739      0.00000

 k-point    87 :       0.5000    0.1667    0.3333
  band No.  band energies     occupation 
      1      -3.9473      2.00000
      2       0.0137      2.00000
      3       2.1310      2.00000
      4       3.3797      2.00000
      5       8.4636      0.00000
      6       9.3390      0.00000
      7       9.7998      0.00000
      8      12.6025      0.00000
      9      14.5265      0.00000
     10      15.4180      0.00000
     11      18.4540      0.00000
     12      18.7389      0.00000
     13      19.4081      0.00000
     14      20.3696      0.00000
     15      22.0512      0.00000
     16      23.2742      0.00000

 k-point    88 :       0.1667   -0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.9613      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    89 :       0.1667    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2       0.0152      2.00000
      3       2.1296      2.00000
      4       3.3793      2.00000
      5       8.4620      0.00000
      6       9.3427      0.00000
      7       9.7983      0.00000
      8      12.6050      0.00000
      9      14.5200      0.00000
     10      15.4222      0.00000
     11      18.4532      0.00000
     12      18.7369      0.00000
     13      19.4127      0.00000
     14      20.3669      0.00000
     15      22.0540      0.00000
     16      23.2739      0.00000

 k-point    90 :       0.1667   -0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.9473      2.00000
      2       0.0137      2.00000
      3       2.1310      2.00000
      4       3.3797      2.00000
      5       8.4636      0.00000
      6       9.3390      0.00000
      7       9.7998      0.00000
      8      12.6025      0.00000
      9      14.5265      0.00000
     10      15.4180      0.00000
     11      18.4540      0.00000
     12      18.7389      0.00000
     13      19.4081      0.00000
     14      20.3696      0.00000
     15      22.0512      0.00000
     16      23.2742      0.00000

 k-point    91 :       0.3333    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.9476      2.00000
      2       0.0152      2.00000
      3       2.1296      2.00000
      4       3.3793      2.00000
      5       8.4620      0.00000
      6       9.3427      0.00000
      7       9.7983      0.00000
      8      12.6050      0.00000
      9      14.5200      0.00000
     10      15.4222      0.00000
     11      18.4532      0.00000
     12      18.7369      0.00000
     13      19.4127      0.00000
     14      20.3669      0.00000
     15      22.0540      0.00000
     16      23.2739      0.00000

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

 k-point    93 :      -0.3333    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.9613      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    94 :       0.1667    0.3333    0.5000
  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    95 :      -0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1      -3.0136      2.00000
      2      -1.1084      2.00000
      3       1.7017      2.00000
      4       2.8947      2.00000
      5       8.9410      0.00000
      6       9.1412      0.00000
      7      11.7141      0.00000
      8      12.0644      0.00000
      9      13.0991      0.00000
     10      16.5986      0.00000
     11      17.4375      0.00000
     12      18.9666      0.00000
     13      21.6549      0.00000
     14      22.2524      0.00000
     15      22.5215      0.00000
     16      23.3992      0.00000

 k-point    96 :       0.1667   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -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    97 :       0.3333    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -2.9607      2.00000
      2      -1.2061      2.00000
      3       1.6908      2.00000
      4       2.9548      2.00000
      5       9.0171      0.00000
      6       9.1471      0.00000
      7      11.6395      0.00000
      8      12.0522      0.00000
      9      13.0837      0.00000
     10      16.6208      0.00000
     11      17.4221      0.00000
     12      19.0131      0.00000
     13      21.6104      0.00000
     14      22.2470      0.00000
     15      22.4110      0.00000
     16      23.3549      0.00000

 k-point    98 :      -0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1      -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    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      -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   101 :       0.5000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9607      2.00000
      2      -1.2061      2.00000
      3       1.6908      2.00000
      4       2.9548      2.00000
      5       9.0171      0.00000
      6       9.1471      0.00000
      7      11.6395      0.00000
      8      12.0522      0.00000
      9      13.0837      0.00000
     10      16.6208      0.00000
     11      17.4221      0.00000
     12      19.0131      0.00000
     13      21.6104      0.00000
     14      22.2470      0.00000
     15      22.4110      0.00000
     16      23.3549      0.00000

 k-point   102 :      -0.1667    0.1667    0.5000
  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   103 :      -0.3333    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.0136      2.00000
      2      -1.1084      2.00000
      3       1.7017      2.00000
      4       2.8947      2.00000
      5       8.9410      0.00000
      6       9.1412      0.00000
      7      11.7141      0.00000
      8      12.0644      0.00000
      9      13.0991      0.00000
     10      16.5986      0.00000
     11      17.4375      0.00000
     12      18.9666      0.00000
     13      21.6549      0.00000
     14      22.2524      0.00000
     15      22.5215      0.00000
     16      23.3992      0.00000

 k-point   104 :       0.3333    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -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      -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   106 :      -0.1667   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9607      2.00000
      2      -1.2061      2.00000
      3       1.6908      2.00000
      4       2.9548      2.00000
      5       9.0171      0.00000
      6       9.1471      0.00000
      7      11.6395      0.00000
      8      12.0522      0.00000
      9      13.0837      0.00000
     10      16.6208      0.00000
     11      17.4221      0.00000
     12      19.0131      0.00000
     13      21.6104      0.00000
     14      22.2470      0.00000
     15      22.4110      0.00000
     16      23.3549      0.00000

 k-point   107 :      -0.3333    0.5000    0.1667
  band No.  band energies     occupation 
      1      -2.0694      2.00000
      2      -1.9518      2.00000
      3       2.0254      2.00000
      4       2.0962      2.00000
      5       8.3239      0.00000
      6       8.4193      0.00000
      7      12.2987      0.00000
      8      12.3172      0.00000
      9      16.0644      0.00000
     10      16.0775      0.00000
     11      18.4081      0.00000
     12      18.4171      0.00000
     13      21.9127      0.00000
     14      21.9421      0.00000
     15      22.6338      0.00000
     16      22.7132      0.00000

 k-point   108 :       0.1667   -0.3333    0.5000
  band No.  band energies     occupation 
      1      -2.0114      2.00000
      2      -2.0114      2.00000
      3       2.0618      2.00000
      4       2.0618      2.00000
      5       8.3711      0.00000
      6       8.3711      0.00000
      7      12.3089      0.00000
      8      12.3089      0.00000
      9      16.0684      0.00000
     10      16.0684      0.00000
     11      18.4151      0.00000
     12      18.4151      0.00000
     13      21.9283      0.00000
     14      21.9283      0.00000
     15      22.6702      0.00000
     16      22.6702      0.00000

 k-point   109 :       0.5000    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -2.0436      2.00000
      2      -1.9788      2.00000
      3       2.0442      2.00000
      4       2.0788      2.00000
      5       8.3574      0.00000
      6       8.3853      0.00000
      7      12.2690      0.00000
      8      12.3472      0.00000
      9      16.0585      0.00000
     10      16.0841      0.00000
     11      18.3986      0.00000
     12      18.4272      0.00000
     13      21.9083      0.00000
     14      21.9343      0.00000
     15      22.6682      0.00000
     16      22.6866      0.00000

 k-point   110 :       0.5000    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -2.0694      2.00000
      2      -1.9518      2.00000
      3       2.0254      2.00000
      4       2.0962      2.00000
      5       8.3239      0.00000
      6       8.4193      0.00000
      7      12.2987      0.00000
      8      12.3172      0.00000
      9      16.0644      0.00000
     10      16.0775      0.00000
     11      18.4081      0.00000
     12      18.4171      0.00000
     13      21.9127      0.00000
     14      21.9421      0.00000
     15      22.6338      0.00000
     16      22.7132      0.00000

 k-point   111 :      -0.3333    0.1667    0.5000
  band No.  band energies     occupation 
      1      -2.0114      2.00000
      2      -2.0114      2.00000
      3       2.0618      2.00000
      4       2.0618      2.00000
      5       8.3711      0.00000
      6       8.3711      0.00000
      7      12.3089      0.00000
      8      12.3089      0.00000
      9      16.0684      0.00000
     10      16.0684      0.00000
     11      18.4151      0.00000
     12      18.4151      0.00000
     13      21.9283      0.00000
     14      21.9283      0.00000
     15      22.6702      0.00000
     16      22.6702      0.00000

 k-point   112 :       0.1667    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -2.0436      2.00000
      2      -1.9788      2.00000
      3       2.0442      2.00000
      4       2.0788      2.00000
      5       8.3574      0.00000
      6       8.3853      0.00000
      7      12.2690      0.00000
      8      12.3472      0.00000
      9      16.0585      0.00000
     10      16.0841      0.00000
     11      18.3986      0.00000
     12      18.4272      0.00000
     13      21.9083      0.00000
     14      21.9343      0.00000
     15      22.6682      0.00000
     16      22.6866      0.00000


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


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


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


    CHARGE:  cpu time      0.0262: real time      0.0262
    FORLOC:  cpu time      0.0011: real time      0.0011
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.2933: real time      0.2934
    FORCOR:  cpu time      0.0225: real time      0.0225
    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     -75.63426   -75.63426   -75.66355     1.54946     0.00000     0.00000
  Hartree     5.07855     5.07855     5.07683     0.17722     0.00000     0.00000
  E(xc)     -25.25526   -25.25526   -25.25484    -0.01326    -0.00000     0.00000
  Local     -29.55083   -29.55083   -29.52014    -1.63618    -0.00000     0.00000
  n-local    77.38549    77.38549    77.37641     0.31765     0.00000    -0.00000
  augment   -11.62073   -11.62073   -11.62027    -0.01403    -0.00000    -0.00000
  Kinetic    56.32175    56.32175    56.32422    -0.20270    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01752     0.01752     0.01148     0.17815    -0.00001    -0.00000
  in kB       0.68659     0.68659     0.44990     6.97999    -0.00026    -0.00000
  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
 -----------------------------------------------------------------------------------------------
   0.104E-04 0.945E-05 0.469E+00   -.139E-15 -.460E-15 -.472E+00   -.550E-05 -.635E-05 -.259E+00   -.432E-05 -.285E-05 -.895E-04
   -.363E-05 0.616E-05 -.469E+00   0.768E-17 0.425E-15 0.472E+00   0.308E-07 -.397E-05 0.259E+00   0.299E-05 -.202E-05 0.820E-04
 -----------------------------------------------------------------------------------------------
   0.673E-05 0.156E-04 0.235E-04   -.131E-15 -.353E-16 0.111E-15   -.547E-05 -.103E-04 -.153E-04   -.133E-05 -.487E-05 -.758E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.73446      2.73446      0.01000         0.000001      0.000000     -0.262314
      1.36723      1.36723      1.35723        -0.000001     -0.000000      0.262314
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000001


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



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

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


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


    POTLOK:  cpu time      0.0478: real time      0.0478


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


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


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


    HAMIL1:  cpu time      0.1169: real time      0.1224
    LRDIAG:  cpu time      0.0368: real time      0.0368
    LRDIIS:  cpu time      1.4212: real time      1.4267
    --------------------------------------------
      LOOP:  cpu time      1.5750: real time      1.5861

  free energy    TOTEN  =       -37.55781913 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1156: real time      0.1406
    LRDIAG:  cpu time      0.0484: real time      0.0484
    LRDIIS:  cpu time      0.9134: real time      0.9189
    --------------------------------------------
      LOOP:  cpu time      1.0774: real time      1.1079

  free energy    TOTEN  =       -30.95634227 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1156: real time      0.1402
    LRDIAG:  cpu time      0.0460: real time      0.0460
    LRDIIS:  cpu time      0.8856: real time      0.8948
    --------------------------------------------
      LOOP:  cpu time      1.0471: real time      1.0810

  free energy    TOTEN  =       -30.93152596 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0385: real time      0.0633
    LRDIIS:  cpu time      0.9542: real time      0.9543
    --------------------------------------------
      LOOP:  cpu time      0.9927: real time      1.0176

  free energy    TOTEN  =       -30.93005776 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0399: real time      0.0704
    LRDIIS:  cpu time      0.9662: real time      0.9662
    --------------------------------------------
      LOOP:  cpu time      1.0061: real time      1.0366

  free energy    TOTEN  =       -30.93001968 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0372: real time      0.0603
    LRDIIS:  cpu time      0.9714: real time      0.9769
    --------------------------------------------
      LOOP:  cpu time      1.0086: real time      1.0373

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


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


    LRDIAG:  cpu time      0.0377: real time      0.0626
    LRDIIS:  cpu time      0.9220: real time      0.9294
    --------------------------------------------
      LOOP:  cpu time      0.9597: real time      0.9921

  free energy    TOTEN  =       -30.93001803 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1175: real time      0.1229
    LRDIAG:  cpu time      0.0365: real time      0.0365
    LRDIIS:  cpu time      1.4434: real time      1.4490
    --------------------------------------------
      LOOP:  cpu time      1.5975: real time      1.6086

  free energy    TOTEN  =       -37.24944807 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1152: real time      0.1384
    LRDIAG:  cpu time      0.0365: real time      0.0365
    LRDIIS:  cpu time      0.9181: real time      0.9236
    --------------------------------------------
      LOOP:  cpu time      1.0697: real time      1.0985

  free energy    TOTEN  =       -30.95599201 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1151: real time      0.1382
    LRDIAG:  cpu time      0.0385: real time      0.0385
    LRDIIS:  cpu time      0.9035: real time      0.9128
    --------------------------------------------
      LOOP:  cpu time      1.0571: real time      1.0894

  free energy    TOTEN  =       -30.93152214 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0400: real time      0.0637
    LRDIIS:  cpu time      0.9575: real time      0.9608
    --------------------------------------------
      LOOP:  cpu time      0.9975: real time      1.0245

  free energy    TOTEN  =       -30.93005771 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0403: real time      0.0656
    LRDIIS:  cpu time      0.9708: real time      0.9708
    --------------------------------------------
      LOOP:  cpu time      1.0110: real time      1.0363

  free energy    TOTEN  =       -30.93001975 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0424: real time      0.0727
    LRDIIS:  cpu time      0.9862: real time      0.9867
    --------------------------------------------
      LOOP:  cpu time      1.0287: real time      1.0595

  free energy    TOTEN  =       -30.93001818 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0420: real time      0.0681
    LRDIIS:  cpu time      0.9333: real time      0.9383
    --------------------------------------------
      LOOP:  cpu time      0.9753: real time      1.0064

  free energy    TOTEN  =       -30.93001809 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1160: real time      0.1161
    LRDIAG:  cpu time      0.0370: real time      0.0370
    LRDIIS:  cpu time      1.4400: real time      1.4455
    --------------------------------------------
      LOOP:  cpu time      1.5930: real time      1.5988

  free energy    TOTEN  =       -36.93452304 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1201: real time      0.1441
    LRDIAG:  cpu time      0.0370: real time      0.0370
    LRDIIS:  cpu time      0.9369: real time      0.9446
    --------------------------------------------
      LOOP:  cpu time      1.0939: real time      1.1257

  free energy    TOTEN  =       -31.06861707 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1198: real time      0.1451
    LRDIAG:  cpu time      0.0365: real time      0.0365
    LRDIIS:  cpu time      0.9133: real time      0.9247
    --------------------------------------------
      LOOP:  cpu time      1.0696: real time      1.1063

  free energy    TOTEN  =       -30.94520270 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0406: real time      0.0660
    LRDIIS:  cpu time      0.9560: real time      0.9560
    --------------------------------------------
      LOOP:  cpu time      0.9965: real time      1.0220

  free energy    TOTEN  =       -30.93689389 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0398: real time      0.0648
    LRDIIS:  cpu time      0.9744: real time      0.9744
    --------------------------------------------
      LOOP:  cpu time      1.0141: real time      1.0392

  free energy    TOTEN  =       -30.93686642 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0417: real time      0.0668
    LRDIIS:  cpu time      0.9793: real time      0.9793
    --------------------------------------------
      LOOP:  cpu time      1.0210: real time      1.0461

  free energy    TOTEN  =       -30.93686993 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0401: real time      0.0653
    LRDIIS:  cpu time      0.9360: real time      0.9360
    --------------------------------------------
      LOOP:  cpu time      0.9760: real time      1.0013

  free energy    TOTEN  =       -30.93687133 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0413: real time      0.0668
    LRDIIS:  cpu time      0.8373: real time      0.8374
    --------------------------------------------
      LOOP:  cpu time      0.8787: real time      0.9042

  free energy    TOTEN  =       -30.93687044 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      0.0947: real time      0.0947
    HAMIL1:  cpu time      0.2498: real time      0.2498
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      1.3399: real time      1.3437
    LRDIAG:  cpu time      0.0367: real time      0.0367
    --------------------------------------------
      LOOP:  cpu time      1.7603: real time      1.7644

 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 =        -1.78608913
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78608913 eV

  energy without entropy =       -1.78608913


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2444: real time      0.2444
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      0.9376: real time      0.9376
    LRDIAG:  cpu time      0.0363: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time      1.3467: real time      1.3469

 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 =        -1.81516194
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81516194 eV

  energy without entropy =       -1.81516194


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2367: real time      0.2367
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9262: real time      0.9262
    LRDIAG:  cpu time      0.0355: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time      1.3261: real time      1.3264

 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 =        -1.81539496
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81539496 eV

  energy without entropy =       -1.81539496


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


   POT+DIJ:  cpu time      0.0877: real time      0.0877
    HAMIL1:  cpu time      0.2394: real time      0.2394
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9604: real time      0.9604
    LRDIAG:  cpu time      0.0356: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time      1.3620: real time      1.3623

 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 =        -1.81539649
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81539649 eV

  energy without entropy =       -1.81539649


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


   POT+DIJ:  cpu time      0.0879: real time      0.0879
    HAMIL1:  cpu time      0.2430: real time      0.2430
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9439: real time      0.9439
    LRDIAG:  cpu time      0.0356: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time      1.3494: real time      1.3495

 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 =        -1.81539651
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81539651 eV

  energy without entropy =       -1.81539651


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


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


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


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


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


   POT+DIJ:  cpu time      0.0951: real time      0.0951
    HAMIL1:  cpu time      0.2454: real time      0.2454
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      1.3270: real time      1.3308
    LRDIAG:  cpu time      0.0364: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time      1.7429: real time      1.7469

 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 =        -1.78608919
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78608919 eV

  energy without entropy =       -1.78608919


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


   POT+DIJ:  cpu time      0.0904: real time      0.0904
    HAMIL1:  cpu time      0.2408: real time      0.2408
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9265: real time      0.9266
    LRDIAG:  cpu time      0.0360: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time      1.3326: real time      1.3328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.81516402
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81516402 eV

  energy without entropy =       -1.81516402


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


   POT+DIJ:  cpu time      0.0888: real time      0.0888
    HAMIL1:  cpu time      0.2410: real time      0.2410
    LRDIAG:  cpu time      0.0394: real time      0.0394
    LRDIIS:  cpu time      0.9255: real time      0.9255
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3304: real time      1.3306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.81539522
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81539522 eV

  energy without entropy =       -1.81539522


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


   POT+DIJ:  cpu time      0.0877: real time      0.0877
    HAMIL1:  cpu time      0.2395: real time      0.2396
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9605: real time      0.9605
    LRDIAG:  cpu time      0.0355: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time      1.3621: real time      1.3624

 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 =        -1.81539675
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81539675 eV

  energy without entropy =       -1.81539675


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


   POT+DIJ:  cpu time      0.0880: real time      0.0880
    HAMIL1:  cpu time      0.2417: real time      0.2417
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9390: real time      0.9409
    LRDIAG:  cpu time      0.0356: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time      1.3432: real time      1.3454

 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 =        -1.81539677
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81539677 eV

  energy without entropy =       -1.81539677


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


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


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


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


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


   POT+DIJ:  cpu time      0.0923: real time      0.0923
    HAMIL1:  cpu time      0.2439: real time      0.2439
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      1.3203: real time      1.3241
    LRDIAG:  cpu time      0.0398: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time      1.7351: real time      1.7391

 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 =        -1.78957839
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78957839 eV

  energy without entropy =       -1.78957839


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2458: real time      0.2458
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9257: real time      0.9257
    LRDIAG:  cpu time      0.0361: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time      1.3357: real time      1.3358

 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 =        -1.81762885
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81762885 eV

  energy without entropy =       -1.81762885


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


   POT+DIJ:  cpu time      0.0882: real time      0.0882
    HAMIL1:  cpu time      0.2384: real time      0.2385
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.9312: real time      0.9330
    LRDIAG:  cpu time      0.0356: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time      1.3326: real time      1.3344

 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 =        -1.81787373
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787373 eV

  energy without entropy =       -1.81787373


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


   POT+DIJ:  cpu time      0.0886: real time      0.0888
    HAMIL1:  cpu time      0.2347: real time      0.2347
    LRDIAG:  cpu time      0.0391: real time      0.0391
    LRDIIS:  cpu time      0.9665: real time      0.9665
    LRDIAG:  cpu time      0.0357: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time      1.3647: real time      1.3651

 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 =        -1.81787535
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787535 eV

  energy without entropy =       -1.81787535


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


   POT+DIJ:  cpu time      0.0876: real time      0.0876
    HAMIL1:  cpu time      0.2339: real time      0.2339
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.9359: real time      0.9359
    LRDIAG:  cpu time      0.0358: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time      1.3323: real time      1.3325

 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 =        -1.81787537
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81787537 eV

  energy without entropy =       -1.81787537


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


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


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




 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
          17.066501    -0.255317     0.000064
          -0.255317    17.066503     0.000064
           0.000001     0.000116    17.088441
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1


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


   POT+DIJ:  cpu time      0.0908: real time      0.0908
    HAMIL1:  cpu time      0.2354: real time      0.2354
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      1.3286: real time      1.3287
    LRDIAG:  cpu time      0.0364: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time      1.7301: real time      1.7305

 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 =        -1.78608913
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78608913 eV

  energy without entropy =       -1.78608913


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2365: real time      0.2365
    LRDIAG:  cpu time      0.0391: real time      0.0391
    LRDIIS:  cpu time      0.9067: real time      0.9087
    LRDIAG:  cpu time      0.0367: real time      0.0367
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3600: real time      1.3621

 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 =        -1.81516194
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81516194 eV

  energy without entropy =       -1.81516194


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


   POT+DIJ:  cpu time      0.0898: real time      0.0898
    HAMIL1:  cpu time      0.2373: real time      0.2374
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9106: real time      0.9107
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3644: real time      1.3646

 Broyden mixing:
  rms(total) = 0.96978E-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   =         0.10003876       -0.09879894
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74700566
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77912442 eV

  energy without entropy =       -1.77912442


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


   POT+DIJ:  cpu time      0.0904: real time      0.0904
    HAMIL1:  cpu time      0.2390: real time      0.2390
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9173: real time      0.9173
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3730: real time      1.3732

 Broyden mixing:
  rms(total) = 0.18127E-01    rms(broyden)= 0.18127E-01
  rms(prec ) = 0.49137E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2171
  1.9739  2.4603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15846792
  -V(xc)+E(xc)   XCENC  =         0.00141996
  PAW double counting   =         0.42535203       -0.41881507
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69143366
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84194466 eV

  energy without entropy =       -1.84194466


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


   POT+DIJ:  cpu time      0.0893: real time      0.0893
    HAMIL1:  cpu time      0.2414: real time      0.2414
    LRDIAG:  cpu time      0.0392: real time      0.0392
    LRDIIS:  cpu time      0.9237: real time      0.9237
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3809: real time      1.3811

 Broyden mixing:
  rms(total) = 0.41914E-02    rms(broyden)= 0.41914E-02
  rms(prec ) = 0.67678E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4486
  2.7657  2.7657  1.8143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17951015
  -V(xc)+E(xc)   XCENC  =         0.00171662
  PAW double counting   =         0.40240253       -0.39434294
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69547021
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86520414 eV

  energy without entropy =       -1.86520414


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


   POT+DIJ:  cpu time      0.0883: real time      0.0883
    HAMIL1:  cpu time      0.2440: real time      0.2459
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9693: real time      0.9694
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4281: real time      1.4303

 Broyden mixing:
  rms(total) = 0.17018E-02    rms(broyden)= 0.17018E-02
  rms(prec ) = 0.28970E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0429
  0.9541  2.9619  2.4627  1.7929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18004088
  -V(xc)+E(xc)   XCENC  =         0.00172784
  PAW double counting   =         0.37043915       -0.36252888
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69629270
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86669546 eV

  energy without entropy =       -1.86669546


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


   POT+DIJ:  cpu time      0.0901: real time      0.0901
    HAMIL1:  cpu time      0.2353: real time      0.2353
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9293: real time      0.9293
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3815: real time      1.3817

 Broyden mixing:
  rms(total) = 0.21955E-03    rms(broyden)= 0.21955E-03
  rms(prec ) = 0.25865E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0039
  2.8700  1.0437  2.3919  1.9894  1.7243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18035144
  -V(xc)+E(xc)   XCENC  =         0.00173697
  PAW double counting   =         0.34966884       -0.34185103
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69706218
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86785885 eV

  energy without entropy =       -1.86785885


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2332: real time      0.2333
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.9706: real time      0.9707
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4196: real time      1.4198

 Broyden mixing:
  rms(total) = 0.71784E-04    rms(broyden)= 0.71784E-04
  rms(prec ) = 0.13673E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9652
  3.1200  2.5437  2.3233  1.8084  0.9979  0.9979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18038506
  -V(xc)+E(xc)   XCENC  =         0.00173713
  PAW double counting   =         0.35222919       -0.34439555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69703624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86785053 eV

  energy without entropy =       -1.86785053


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


   POT+DIJ:  cpu time      0.0874: real time      0.0874
    HAMIL1:  cpu time      0.2308: real time      0.2363
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.9509: real time      0.9509
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3958: real time      1.4014

 Broyden mixing:
  rms(total) = 0.75840E-05    rms(broyden)= 0.75839E-05
  rms(prec ) = 0.14152E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0035
  3.1341  2.6805  2.5108  0.9942  0.9942  1.8976  1.8132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036116
  -V(xc)+E(xc)   XCENC  =         0.00173721
  PAW double counting   =         0.35150230       -0.34367148
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708291
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787605 eV

  energy without entropy =       -1.86787605


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


   POT+DIJ:  cpu time      0.0895: real time      0.0896
    HAMIL1:  cpu time      0.2407: real time      0.2407
    LRDIAG:  cpu time      0.0438: real time      0.0438
    LRDIIS:  cpu time      0.7897: real time      0.7897
    LRDIAG:  cpu time      0.0374: real time      0.0374
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2543: real time      1.2545

 Broyden mixing:
  rms(total) = 0.54947E-05    rms(broyden)= 0.54946E-05
  rms(prec ) = 0.58661E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9101
  3.1060  1.8043  2.5962  2.4536  2.2718  1.0008  0.9841  1.0638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036405
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35153980       -0.34370771
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708237
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787709 eV

  energy without entropy =       -1.86787709


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


   POT+DIJ:  cpu time      0.0972: real time      0.0972
    HAMIL1:  cpu time      0.2517: real time      0.2517
    LRDIAG:  cpu time      0.0432: real time      0.0432
    LRDIIS:  cpu time      0.5984: real time      0.5984
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0785: real time      1.0787

 Broyden mixing:
  rms(total) = 0.13786E-05    rms(broyden)= 0.13786E-05
  rms(prec ) = 0.15649E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9582
  3.1935  2.8401  2.5095  2.5095  1.7826  1.7826  0.9758  1.0149  1.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036276
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35149175       -0.34365995
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708234
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787607 eV

  energy without entropy =       -1.86787607


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2392: real time      0.2392
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.5762: real time      0.5762
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0319: real time      1.0320

 Broyden mixing:
  rms(total) = 0.76211E-06    rms(broyden)= 0.76211E-06
  rms(prec ) = 0.88478E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8342
  3.1253  2.7121  2.4917  2.4917  1.8101  1.8664  1.0002  1.0002  0.9818  0.8622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036248
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35146538       -0.34363367
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708271
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787625 eV

  energy without entropy =       -1.86787625


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


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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.2933: real time      0.2933
    FORCOR:  cpu time      0.0208: real time      0.0208
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.2925: real time      0.2925
    FORCOR:  cpu time      0.0208: real time      0.0208
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.2049: real time      0.2049

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.00150  0.00530  0.00645           ( -0.00000  0.00001  0.00001)
     0.00530 -0.00198  0.00498           (  0.00001 -0.00000  0.00000)
     0.00645  0.00498  0.00270           (  0.00001  0.00000  0.00001)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00059  0.00208  0.00253
     0.00208 -0.00078  0.00195
     0.00253  0.00195  0.00106


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      2.73446      2.73446      0.01000    -0.33678  0.00224 -0.00116 (  0.22861  4.00000)
      1.36723      1.36723      1.35723    -0.33455  0.00558  0.00118 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.67133  0.00783  0.00002




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


 Linear response to external field, progress :
  Direction:   2


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


   POT+DIJ:  cpu time      0.0905: real time      0.0905
    HAMIL1:  cpu time      0.2376: real time      0.2376
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      1.3255: real time      1.3255
    LRDIAG:  cpu time      0.0364: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time      1.7291: real time      1.7295

 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 =        -1.78608919
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78608919 eV

  energy without entropy =       -1.78608919


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


   POT+DIJ:  cpu time      0.0897: real time      0.0897
    HAMIL1:  cpu time      0.2380: real time      0.2381
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      0.9134: real time      0.9135
    LRDIAG:  cpu time      0.0363: real time      0.0363
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3682: real time      1.3684

 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 =        -1.81516402
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81516402 eV

  energy without entropy =       -1.81516402


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


   POT+DIJ:  cpu time      0.0902: real time      0.0902
    HAMIL1:  cpu time      0.2378: real time      0.2378
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9147: real time      0.9147
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3689: real time      1.3691

 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   =        -0.03364265
  -V(xc)+E(xc)   XCENC  =         0.00028401
  PAW double counting   =         0.10003943       -0.09879961
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74700606
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77912488 eV

  energy without entropy =       -1.77912488


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


   POT+DIJ:  cpu time      0.0895: real time      0.0895
    HAMIL1:  cpu time      0.2372: real time      0.2372
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9182: real time      0.9201
    LRDIAG:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3710: real time      1.3731

 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
  1.9738  2.4604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15846689
  -V(xc)+E(xc)   XCENC  =         0.00141995
  PAW double counting   =         0.42534151       -0.41880456
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69143448
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84194447 eV

  energy without entropy =       -1.84194447


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


   POT+DIJ:  cpu time      0.0894: real time      0.0894
    HAMIL1:  cpu time      0.2379: real time      0.2379
    LRDIAG:  cpu time      0.0390: real time      0.0390
    LRDIIS:  cpu time      0.9265: real time      0.9266
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3800: real time      1.3803

 Broyden mixing:
  rms(total) = 0.41917E-02    rms(broyden)= 0.41917E-02
  rms(prec ) = 0.67680E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4483
  2.7654  2.7654  1.8142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17951113
  -V(xc)+E(xc)   XCENC  =         0.00171663
  PAW double counting   =         0.40239820       -0.39433854
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69547025
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86520508 eV

  energy without entropy =       -1.86520508


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2420: real time      0.2440
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9685: real time      0.9684
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4256: real time      1.4277

 Broyden mixing:
  rms(total) = 0.17020E-02    rms(broyden)= 0.17020E-02
  rms(prec ) = 0.28974E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0430
  0.9542  2.9620  2.4628  1.7929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18004012
  -V(xc)+E(xc)   XCENC  =         0.00172783
  PAW double counting   =         0.37043780       -0.36252755
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69629291
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86669496 eV

  energy without entropy =       -1.86669496


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


   POT+DIJ:  cpu time      0.0896: real time      0.0896
    HAMIL1:  cpu time      0.2369: real time      0.2369
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.8962: real time      0.9333
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3489: real time      1.3861

 Broyden mixing:
  rms(total) = 0.21991E-03    rms(broyden)= 0.21991E-03
  rms(prec ) = 0.25891E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0039
  2.8696  1.0438  2.3917  1.9899  1.7243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18035146
  -V(xc)+E(xc)   XCENC  =         0.00173697
  PAW double counting   =         0.34966836       -0.34185056
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69706249
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86785918 eV

  energy without entropy =       -1.86785918


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


   POT+DIJ:  cpu time      0.0892: real time      0.0892
    HAMIL1:  cpu time      0.2328: real time      0.2328
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.9694: real time      0.9710
    LRDIAG:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4235: real time      1.4251

 Broyden mixing:
  rms(total) = 0.72186E-04    rms(broyden)= 0.72186E-04
  rms(prec ) = 0.13709E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9651
  3.1200  2.5437  2.3228  1.8084  0.9979  0.9979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18038516
  -V(xc)+E(xc)   XCENC  =         0.00173713
  PAW double counting   =         0.35223546       -0.34440179
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69703641
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86785077 eV

  energy without entropy =       -1.86785077


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


   POT+DIJ:  cpu time      0.0905: real time      0.0909
    HAMIL1:  cpu time      0.2497: real time      0.2535
    LRDIAG:  cpu time      0.0431: real time      0.0431
    LRDIIS:  cpu time      0.9485: real time      0.9485
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4195: real time      1.4238

 Broyden mixing:
  rms(total) = 0.76019E-05    rms(broyden)= 0.76018E-05
  rms(prec ) = 0.14180E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0045
  3.1343  2.6813  2.5116  0.9942  0.9942  1.9036  1.8122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036118
  -V(xc)+E(xc)   XCENC  =         0.00173721
  PAW double counting   =         0.35150459       -0.34367377
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708314
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787629 eV

  energy without entropy =       -1.86787629


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


   POT+DIJ:  cpu time      0.0894: real time      0.0894
    HAMIL1:  cpu time      0.2373: real time      0.2373
    LRDIAG:  cpu time      0.0384: real time      0.0384
    LRDIIS:  cpu time      0.7828: real time      0.7829
    LRDIAG:  cpu time      0.0361: real time      0.0361
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2359: real time      1.2361

 Broyden mixing:
  rms(total) = 0.54924E-05    rms(broyden)= 0.54924E-05
  rms(prec ) = 0.58683E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9094
  3.1061  1.8042  2.5974  2.4566  2.2659  1.0038  0.9818  1.0590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036407
  -V(xc)+E(xc)   XCENC  =         0.00173724
  PAW double counting   =         0.35153978       -0.34370769
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708263
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787736 eV

  energy without entropy =       -1.86787736


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


   POT+DIJ:  cpu time      0.0900: real time      0.0900
    HAMIL1:  cpu time      0.2388: real time      0.2388
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.6045: real time      0.6045
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0595: real time      1.0597

 Broyden mixing:
  rms(total) = 0.13742E-05    rms(broyden)= 0.13742E-05
  rms(prec ) = 0.15609E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9597
  3.1959  2.8449  2.5098  2.5098  1.7855  1.7855  0.9751  1.0152  1.0152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036276
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35149171       -0.34365991
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708260
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787633 eV

  energy without entropy =       -1.86787633


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


   POT+DIJ:  cpu time      0.0895: real time      0.0895
    HAMIL1:  cpu time      0.2387: real time      0.2387
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.5744: real time      0.5759
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0290: real time      1.0306

 Broyden mixing:
  rms(total) = 0.76528E-06    rms(broyden)= 0.76528E-06
  rms(prec ) = 0.88623E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8344
  3.1243  2.7085  2.4922  2.4922  1.8101  1.8647  1.0007  1.0007  0.9764  0.8748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18036248
  -V(xc)+E(xc)   XCENC  =         0.00173723
  PAW double counting   =         0.35146525       -0.34363354
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69708297
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86787651 eV

  energy without entropy =       -1.86787651


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


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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.2922: real time      0.2922
    FORCOR:  cpu time      0.0209: real time      0.0209
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.2923: real time      0.2923
    FORCOR:  cpu time      0.0209: real time      0.0209
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.2048: real time      0.2048

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00048  0.00579  0.00495           (  0.00000  0.00000  0.00000)
     0.00579 -0.00164  0.00613           (  0.00000 -0.00000  0.00001)
     0.00495  0.00613  0.00117           (  0.00000  0.00001  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00019  0.00227  0.00194
     0.00227 -0.00064  0.00240
     0.00194  0.00240  0.00046


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      2.73446      2.73446      0.01000     0.00233 -0.33676 -0.00131 (  0.22861  4.00000)
      1.36723      1.36723      1.35723     0.00550 -0.33457  0.00130 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00783 -0.67133 -0.00002




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


 Linear response to external field, progress :
  Direction:   3


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


   POT+DIJ:  cpu time      0.0953: real time      0.0953
    HAMIL1:  cpu time      0.2382: real time      0.2382
    LRDIAG:  cpu time      0.0392: real time      0.0392
    LRDIIS:  cpu time      1.3191: real time      1.3191
    LRDIAG:  cpu time      0.0365: real time      0.0365
    --------------------------------------------
      LOOP:  cpu time      1.7284: real time      1.7288

 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 =        -1.78957839
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78957839 eV

  energy without entropy =       -1.78957839


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


   POT+DIJ:  cpu time      0.0887: real time      0.0887
    HAMIL1:  cpu time      0.2378: real time      0.2379
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.9083: real time      0.9083
    LRDIAG:  cpu time      0.0364: real time      0.0364
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3618: real time      1.3619

 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 =        -1.81762885
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81762885 eV

  energy without entropy =       -1.81762885


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


   POT+DIJ:  cpu time      0.0889: real time      0.0889
    HAMIL1:  cpu time      0.2518: real time      0.2518
    LRDIAG:  cpu time      0.0440: real time      0.0440
    LRDIIS:  cpu time      0.9191: real time      0.9207
    LRDIAG:  cpu time      0.0363: real time      0.0363
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3923: real time      1.3941

 Broyden mixing:
  rms(total) = 0.97064E-01    rms(broyden)= 0.97064E-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   =        -0.03379071
  -V(xc)+E(xc)   XCENC  =         0.00028476
  PAW double counting   =         0.10279899       -0.10156194
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74898074
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78124965 eV

  energy without entropy =       -1.78124965


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


   POT+DIJ:  cpu time      0.0913: real time      0.0913
    HAMIL1:  cpu time      0.2363: real time      0.2363
    LRDIAG:  cpu time      0.0388: real time      0.0388
    LRDIIS:  cpu time      0.9336: real time      0.9336
    LRDIAG:  cpu time      0.0359: real time      0.0359
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3874: real time      1.3877

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

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1855
  1.9314  2.4397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15833717
  -V(xc)+E(xc)   XCENC  =         0.00141722
  PAW double counting   =         0.44844280       -0.44193285
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69337710
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84378711 eV

  energy without entropy =       -1.84378711


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


   POT+DIJ:  cpu time      0.0890: real time      0.0890
    HAMIL1:  cpu time      0.2383: real time      0.2383
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9301: real time      0.9301
    LRDIAG:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3836: real time      1.3837

 Broyden mixing:
  rms(total) = 0.43574E-02    rms(broyden)= 0.43574E-02
  rms(prec ) = 0.73203E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2476
  2.5164  2.5164  1.7099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17950075
  -V(xc)+E(xc)   XCENC  =         0.00171302
  PAW double counting   =         0.44351470       -0.43548188
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69717636
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86693127 eV

  energy without entropy =       -1.86693127


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


   POT+DIJ:  cpu time      0.0878: real time      0.0891
    HAMIL1:  cpu time      0.2393: real time      0.2393
    LRDIAG:  cpu time      0.0387: real time      0.0387
    LRDIIS:  cpu time      0.9622: real time      0.9623
    LRDIAG:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4156: real time      1.4170

 Broyden mixing:
  rms(total) = 0.18177E-02    rms(broyden)= 0.18177E-02
  rms(prec ) = 0.30832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9897
  2.7422  2.3607  1.2266  1.6292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18034821
  -V(xc)+E(xc)   XCENC  =         0.00172934
  PAW double counting   =         0.40756937       -0.39965118
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69810666
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86880734 eV

  energy without entropy =       -1.86880734


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


   POT+DIJ:  cpu time      0.0890: real time      0.0890
    HAMIL1:  cpu time      0.2372: real time      0.2372
    LRDIAG:  cpu time      0.0386: real time      0.0386
    LRDIIS:  cpu time      0.8793: real time      0.8866
    LRDIAG:  cpu time      0.0320: real time      0.0320
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3219: real time      1.3293

 Broyden mixing:
  rms(total) = 0.28168E-03    rms(broyden)= 0.28167E-03
  rms(prec ) = 0.71009E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9054
  2.9126  2.4403  1.7998  1.1035  1.2710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18064637
  -V(xc)+E(xc)   XCENC  =         0.00173779
  PAW double counting   =         0.38885493       -0.38101121
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69878864
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86985350 eV

  energy without entropy =       -1.86985350


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


   POT+DIJ:  cpu time      0.0843: real time      0.0844
    HAMIL1:  cpu time      0.2022: real time      0.2022
    LRDIAG:  cpu time      0.0347: real time      0.0347
    LRDIIS:  cpu time      0.8078: real time      0.8284
    LRDIAG:  cpu time      0.0314: real time      0.0314
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2038: real time      1.2246

 Broyden mixing:
  rms(total) = 0.69577E-04    rms(broyden)= 0.69577E-04
  rms(prec ) = 0.11594E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9310
  3.0787  2.4943  1.0010  1.8456  1.8456  1.3205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068883
  -V(xc)+E(xc)   XCENC  =         0.00173886
  PAW double counting   =         0.38621595       -0.37838953
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69889582
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87001937 eV

  energy without entropy =       -1.87001937


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


   POT+DIJ:  cpu time      0.0808: real time      0.0808
    HAMIL1:  cpu time      0.1863: real time      0.1864
    LRDIAG:  cpu time      0.0330: real time      0.0330
    LRDIIS:  cpu time      0.7789: real time      0.7789
    LRDIAG:  cpu time      0.0401: real time      0.0401
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1636: real time      1.1638

 Broyden mixing:
  rms(total) = 0.31431E-04    rms(broyden)= 0.31431E-04
  rms(prec ) = 0.39940E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9308
  3.1060  2.6625  2.4696  1.7995  0.9864  1.0673  1.4242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18067742
  -V(xc)+E(xc)   XCENC  =         0.00173900
  PAW double counting   =         0.38633648       -0.37850791
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69893184
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87004168 eV

  energy without entropy =       -1.87004168


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


   POT+DIJ:  cpu time      0.0840: real time      0.0840
    HAMIL1:  cpu time      0.1907: real time      0.1907
    LRDIAG:  cpu time      0.0331: real time      0.0331
    LRDIIS:  cpu time      0.6644: real time      0.6645
    LRDIAG:  cpu time      0.0390: real time      0.0390
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0552: real time      1.0554

 Broyden mixing:
  rms(total) = 0.44445E-05    rms(broyden)= 0.44445E-05
  rms(prec ) = 0.47864E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8913
  3.1092  2.5757  2.4088  1.8199  1.8199  1.0029  1.0029  1.3913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068325
  -V(xc)+E(xc)   XCENC  =         0.00173902
  PAW double counting   =         0.38666143       -0.37883035
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69892632
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87003946 eV

  energy without entropy =       -1.87003946


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


   POT+DIJ:  cpu time      0.0840: real time      0.0840
    HAMIL1:  cpu time      0.1895: real time      0.1895
    LRDIAG:  cpu time      0.0331: real time      0.0331
    LRDIIS:  cpu time      0.5102: real time      0.5103
    LRDIAG:  cpu time      0.0305: real time      0.0305
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.8902: real time      0.8905

 Broyden mixing:
  rms(total) = 0.67773E-06    rms(broyden)= 0.67773E-06
  rms(prec ) = 0.14773E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9083
  3.1269  2.7892  2.5323  2.4636  1.7981  1.4181  0.9921  1.0080  1.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18068256
  -V(xc)+E(xc)   XCENC  =         0.00173902
  PAW double counting   =         0.38659346       -0.37876270
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69892658
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87003936 eV

  energy without entropy =       -1.87003936


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


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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0189: real time      0.0189
    STRESS:  cpu time      0.2706: real time      0.2706
    FORCOR:  cpu time      0.0183: real time      0.0183
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0013: real time      0.0013
    FORNL :  cpu time      0.0189: real time      0.0189
    STRESS:  cpu time      0.2705: real time      0.2705
    FORCOR:  cpu time      0.0183: real time      0.0183
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.1678: real time      0.1678

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
     0.00100  0.00725  0.00416           (  0.00000  0.00000  0.00000)
     0.00725  0.00255  0.00447           (  0.00000  0.00001  0.00000)
     0.00416  0.00447 -0.00529           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.00039  0.00284  0.00163
     0.00284  0.00100  0.00175
     0.00163  0.00175 -0.00207


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      2.73446      2.73446      0.01000    -0.00112 -0.00107 -0.33769 (  0.22861  4.00000)
      1.36723      1.36723      1.35723     0.00110  0.00105 -0.33419 (  0.22861  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00002 -0.00002 -0.67188




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.429618    -0.260548     0.000062
          -0.260548    16.429620     0.000062
           0.000003     0.000112    16.447704
 ------------------------------------------------------



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




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.429618    -0.260548     0.000062
          -0.260548    16.429620     0.000062
           0.000003     0.000112    16.447704
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00150    -0.00198     0.00270     0.00530     0.00498     0.00645
  y    -0.00048    -0.00164     0.00117     0.00579     0.00613     0.00495
  z     0.00100     0.00255    -0.00529     0.00725     0.00447     0.00416

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00059    -0.00078     0.00106     0.00208     0.00195     0.00253
  y    -0.00019    -0.00064     0.00046     0.00227     0.00240     0.00194
  z     0.00039     0.00100    -0.00207     0.00284     0.00175     0.00163
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -0.00112    -0.00167    -0.00117
    2    -0.00159    -0.00110    -0.00131
    3    -0.00111    -0.00106    -0.00175
 ion    2
    1     0.00112     0.00167     0.00117
    2     0.00159     0.00110     0.00131
    3     0.00111     0.00106     0.00175


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


     LOOP+:  cpu time    111.1085: real time    112.1310
    4ORBIT:  cpu time      0.0000: real time      0.0000

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

   base                                    :      30000. kBytes
   nonl-proj                               :       8956. kBytes
   fftplans                                :       1985. kBytes
   grid                                    :       3744. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       9031. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      111.483
                            User time (sec):      110.902
                          System time (sec):        0.581
                         Elapsed time (sec):      113.223
  
                   Maximum memory used (kb):      251356.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       162368
                          Major page faults:            1
                 Voluntary context switches:         1424
