 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.25  11:16:58
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


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

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


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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.37   2 2.37   2 2.37   2 2.37
   2  0.250  0.250  0.250-   1 2.37   1 2.37   1 2.37   1 2.37
 

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)
     0.000000000  0.000000000  0.000000000
     0.250000000  0.250000000  0.250000000

  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) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.36723148  1.36723148  1.36723148
 


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


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

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

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


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


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

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

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


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


 Maximum index for augmentation-charges         5379 (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      0.0051


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




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


    POTLOK:  cpu time      0.0257: real time      0.0297
    SETDIJ:  cpu time      0.0222: real time      0.0250
     EDDAV:  cpu time      0.7786: real time      0.8194
       DOS:  cpu time      0.0005: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.8270: real time      0.8752

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.6408584E+01  (-0.3091831E+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  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00117788
  eigenvalues    EBANDS =        18.74476984
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.40858415 eV

  energy without entropy =        6.40976203  energy(sigma->0) =        6.40917309


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




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


     EDDAV:  cpu time      1.0107: real time      1.0832
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0110: real time      1.0835

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.1690708E+02  (-0.1608876E+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  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.83650988
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.49849794 eV

  energy without entropy =      -10.49849794  energy(sigma->0) =      -10.49849794


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




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


     EDDAV:  cpu time      0.9120: real time      0.9122
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.9123: real time      0.9125

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.4968215E+00  (-0.4961194E+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  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33968841
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99531941 eV

  energy without entropy =      -10.99531941  energy(sigma->0) =      -10.99531941


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




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


     EDDAV:  cpu time      0.9072: real time      0.9074
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.9075: real time      0.9077

 eigenvalue-minimisations  :  4552
 total energy-change (2. order) :-0.2907747E-02  (-0.2907619E-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  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33678066
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99822715 eV

  energy without entropy =      -10.99822715  energy(sigma->0) =      -10.99822715


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




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


     EDDAV:  cpu time      0.9363: real time      0.9432
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0246: real time      0.0250
    MIXING:  cpu time      0.0012: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.9625: real time      0.9701

 eigenvalue-minimisations  :  4696
 total energy-change (2. order) :-0.2565767E-04  (-0.2565760E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4687928 magnetization 

 Broyden mixing:
  rms(total) = 0.47650E+00    rms(broyden)= 0.47650E+00
  rms(prec ) = 0.93786E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33675501
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99825281 eV

  energy without entropy =      -10.99825281  energy(sigma->0) =      -10.99825281


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




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


    POTLOK:  cpu time      0.0226: real time      0.0257
    SETDIJ:  cpu time      0.0233: real time      0.0245
     EDDAV:  cpu time      0.9118: real time      0.9119
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0229: real time      0.0229
    MIXING:  cpu time      0.0014: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      0.9822: real time      0.9874

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.1185451E+00  (-0.5348716E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4633633 magnetization 

 Broyden mixing:
  rms(total) = 0.28943E+00    rms(broyden)= 0.28943E+00
  rms(prec ) = 0.55777E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5395
  2.5395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -12.80660616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45355296
  PAW double counting   =       371.30640905     -336.22299875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.80796920
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87970770 eV

  energy without entropy =      -10.87970770  energy(sigma->0) =      -10.87970770


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




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


    POTLOK:  cpu time      0.0232: real time      0.0266
    SETDIJ:  cpu time      0.0233: real time      0.0245
     EDDAV:  cpu time      0.9503: real time      0.9505
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0236: real time      0.0236
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0220: real time      1.0268

 eigenvalue-minimisations  :  4856
 total energy-change (2. order) : 0.5498521E-01  (-0.1095403E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4564389 magnetization 

 Broyden mixing:
  rms(total) = 0.16459E-01    rms(broyden)= 0.16459E-01
  rms(prec ) = 0.39716E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0399
  1.6813  2.3984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.24161997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06425984
  PAW double counting   =       828.68943058     -793.74002330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.04267813
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82472250 eV

  energy without entropy =      -10.82472250  energy(sigma->0) =      -10.82472250


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




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


    POTLOK:  cpu time      0.0214: real time      0.0215
    SETDIJ:  cpu time      0.0243: real time      0.0243
     EDDAV:  cpu time      0.8207: real time      0.8208
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0227: real time      0.0227
    MIXING:  cpu time      0.0013: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      0.8908: real time      0.8916

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1400760E-02  (-0.5412714E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4570915 magnetization 

 Broyden mixing:
  rms(total) = 0.87597E-02    rms(broyden)= 0.87597E-02
  rms(prec ) = 0.15003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2197
  2.9865  1.8363  1.8363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.17249244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06439187
  PAW double counting   =       832.01228008     -797.03567866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.94508773
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82612326 eV

  energy without entropy =      -10.82612326  energy(sigma->0) =      -10.82612326


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




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


    POTLOK:  cpu time      0.0234: real time      0.0269
    SETDIJ:  cpu time      0.0234: real time      0.0245
     EDDAV:  cpu time      0.9231: real time      0.9289
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0228: real time      0.0228
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9941: real time      1.0046

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) :-0.2238437E-03  (-0.1766916E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572219 magnetization 

 Broyden mixing:
  rms(total) = 0.61126E-02    rms(broyden)= 0.61126E-02
  rms(prec ) = 0.72049E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0692
  2.7878  2.3256  2.3256  0.8378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.22628592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05374983
  PAW double counting   =       841.20347827     -806.22386040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98499888
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82634710 eV

  energy without entropy =      -10.82634710  energy(sigma->0) =      -10.82634710


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




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


    POTLOK:  cpu time      0.0220: real time      0.0221
    SETDIJ:  cpu time      0.0244: real time      0.0244
     EDDAV:  cpu time      0.8577: real time      0.8578
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0228: real time      0.0228
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.9282: real time      0.9285

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) :-0.2057746E-04  (-0.1182630E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4571844 magnetization 

 Broyden mixing:
  rms(total) = 0.80246E-03    rms(broyden)= 0.80246E-03
  rms(prec ) = 0.15485E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9376
  2.9816  2.5287  2.0984  0.9854  1.0939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.23267384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05386470
  PAW double counting   =       833.58087442     -798.60193505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99215958
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82636768 eV

  energy without entropy =      -10.82636768  energy(sigma->0) =      -10.82636768


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




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


    POTLOK:  cpu time      0.0219: real time      0.0220
    SETDIJ:  cpu time      0.0243: real time      0.0243
     EDDAV:  cpu time      0.8809: real time      0.8858
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0229: real time      0.0229
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.9515: real time      0.9566

 eigenvalue-minimisations  :  4424
 total energy-change (2. order) :-0.2958030E-05  (-0.4546844E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572100 magnetization 

 Broyden mixing:
  rms(total) = 0.52211E-03    rms(broyden)= 0.52211E-03
  rms(prec ) = 0.63503E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2445
  3.2959  3.2959  2.6921  2.2468  1.0242  0.9122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.23210043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05382748
  PAW double counting   =       832.43169294     -797.45178550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99057792
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82637063 eV

  energy without entropy =      -10.82637063  energy(sigma->0) =      -10.82637063


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




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


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.0243: real time      0.0243
     EDDAV:  cpu time      0.8661: real time      0.8668
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.9114: real time      0.9122

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) :-0.1300596E-06  (-0.4593408E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4572100 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.23319893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05398254
  PAW double counting   =       831.86563557     -796.88577368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.99187690
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82637077 eV

  energy without entropy =      -10.82637077  energy(sigma->0) =      -10.82637077


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4722       2 -83.4722
 
 
 
 E-fermi :   5.9376     XC(G=0):  -9.3221     alpha+bet :-11.7304

 val. band max:        5.6229217067   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.3716315558   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.7487098492
 Fermi energy:         5.9375917514

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1925      2.00000
      2       5.6229      2.00000
      3       5.6229      2.00000
      4       5.6229      2.00000
      5       8.1765      0.00000
      6       8.1765      0.00000
      7       8.1765      0.00000
      8       8.7562      0.00000
      9      13.3281      0.00000
     10      13.3281      0.00000
     11      13.4997      0.00000
     12      16.8004      0.00000
     13      16.8004      0.00000
     14      16.8004      0.00000
     15      20.8963      0.00000
     16      28.4752      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8378      2.00000
      2       3.2591      2.00000
      3       5.1818      2.00000
      4       5.1818      2.00000
      5       7.9067      0.00000
      6       8.8122      0.00000
      7       8.8122      0.00000
      8      10.9007      0.00000
      9      12.7039      0.00000
     10      12.7039      0.00000
     11      14.6223      0.00000
     12      16.2019      0.00000
     13      18.6477      0.00000
     14      18.6477      0.00000
     15      22.8180      0.00000
     16      25.3587      0.00000

 k-point     3 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.8378      2.00000
      2       3.2591      2.00000
      3       5.1818      2.00000
      4       5.1818      2.00000
      5       7.9067      0.00000
      6       8.8122      0.00000
      7       8.8122      0.00000
      8      10.9007      0.00000
      9      12.7039      0.00000
     10      12.7039      0.00000
     11      14.6223      0.00000
     12      16.2019      0.00000
     13      18.6477      0.00000
     14      18.6477      0.00000
     15      22.8180      0.00000
     16      25.3587      0.00000

 k-point     4 :       0.0000    0.0000    0.1667
  band No.  band energies     occupation 
      1      -5.8378      2.00000
      2       3.2591      2.00000
      3       5.1818      2.00000
      4       5.1818      2.00000
      5       7.9067      0.00000
      6       8.8122      0.00000
      7       8.8122      0.00000
      8      10.9007      0.00000
      9      12.7039      0.00000
     10      12.7039      0.00000
     11      14.6223      0.00000
     12      16.2019      0.00000
     13      18.6477      0.00000
     14      18.6477      0.00000
     15      22.8180      0.00000
     16      25.3587      0.00000

 k-point     5 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.8378      2.00000
      2       3.2591      2.00000
      3       5.1818      2.00000
      4       5.1818      2.00000
      5       7.9067      0.00000
      6       8.8122      0.00000
      7       8.8122      0.00000
      8      10.9007      0.00000
      9      12.7039      0.00000
     10      12.7039      0.00000
     11      14.6223      0.00000
     12      16.2019      0.00000
     13      18.6477      0.00000
     14      18.6477      0.00000
     15      22.8180      0.00000
     16      25.3587      0.00000

 k-point     6 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8423      2.00000
      2       0.3525      2.00000
      3       4.6399      2.00000
      4       4.6399      2.00000
      5       7.3139      0.00000
      6       9.1230      0.00000
      7       9.1230      0.00000
      8      13.4048      0.00000
      9      13.5741      0.00000
     10      13.5741      0.00000
     11      14.6027      0.00000
     12      19.0502      0.00000
     13      20.0841      0.00000
     14      20.0841      0.00000
     15      22.2089      0.00000
     16      23.1280      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8423      2.00000
      2       0.3525      2.00000
      3       4.6399      2.00000
      4       4.6399      2.00000
      5       7.3139      0.00000
      6       9.1230      0.00000
      7       9.1230      0.00000
      8      13.4048      0.00000
      9      13.5741      0.00000
     10      13.5741      0.00000
     11      14.6027      0.00000
     12      19.0502      0.00000
     13      20.0841      0.00000
     14      20.0841      0.00000
     15      22.2089      0.00000
     16      23.1280      0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.8423      2.00000
      2       0.3525      2.00000
      3       4.6399      2.00000
      4       4.6399      2.00000
      5       7.3139      0.00000
      6       9.1230      0.00000
      7       9.1230      0.00000
      8      13.4048      0.00000
      9      13.5741      0.00000
     10      13.5741      0.00000
     11      14.6027      0.00000
     12      19.0502      0.00000
     13      20.0841      0.00000
     14      20.0841      0.00000
     15      22.2089      0.00000
     16      23.1280      0.00000

 k-point     9 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.8423      2.00000
      2       0.3525      2.00000
      3       4.6399      2.00000
      4       4.6399      2.00000
      5       7.3139      0.00000
      6       9.1230      0.00000
      7       9.1230      0.00000
      8      13.4048      0.00000
      9      13.5741      0.00000
     10      13.5741      0.00000
     11      14.6027      0.00000
     12      19.0502      0.00000
     13      20.0841      0.00000
     14      20.0841      0.00000
     15      22.2089      0.00000
     16      23.1280      0.00000

 k-point    10 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9135      2.00000
      2      -1.2469      2.00000
      3       4.4439      2.00000
      4       4.4439      2.00000
      5       7.0880      0.00000
      6       8.9688      0.00000
      7       8.9688      0.00000
      8      13.3225      0.00000
      9      16.1151      0.00000
     10      16.1151      0.00000
     11      16.8046      0.00000
     12      16.8395      0.00000
     13      16.8395      0.00000
     14      18.3617      0.00000
     15      24.7626      0.00000
     16      25.3681      0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9135      2.00000
      2      -1.2469      2.00000
      3       4.4439      2.00000
      4       4.4439      2.00000
      5       7.0880      0.00000
      6       8.9688      0.00000
      7       8.9688      0.00000
      8      13.3225      0.00000
      9      16.1151      0.00000
     10      16.1151      0.00000
     11      16.8046      0.00000
     12      16.8395      0.00000
     13      16.8395      0.00000
     14      18.3617      0.00000
     15      24.7626      0.00000
     16      25.3681      0.00000

 k-point    12 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.9135      2.00000
      2      -1.2469      2.00000
      3       4.4439      2.00000
      4       4.4439      2.00000
      5       7.0880      0.00000
      6       8.9688      0.00000
      7       8.9688      0.00000
      8      13.3225      0.00000
      9      16.1151      0.00000
     10      16.1151      0.00000
     11      16.8046      0.00000
     12      16.8395      0.00000
     13      16.8395      0.00000
     14      18.3617      0.00000
     15      24.7626      0.00000
     16      25.3681      0.00000

 k-point    13 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.9135      2.00000
      2      -1.2469      2.00000
      3       4.4439      2.00000
      4       4.4439      2.00000
      5       7.0880      0.00000
      6       8.9688      0.00000
      7       8.9688      0.00000
      8      13.3225      0.00000
      9      16.1151      0.00000
     10      16.1151      0.00000
     11      16.8046      0.00000
     12      16.8395      0.00000
     13      16.8395      0.00000
     14      18.3617      0.00000
     15      24.7626      0.00000
     16      25.3681      0.00000

 k-point    14 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.7170      2.00000
      2       3.5688      2.00000
      3       4.4572      2.00000
      4       4.4572      2.00000
      5       7.3345      0.00000
      6       9.8320      0.00000
      7       9.9222      0.00000
      8       9.9222      0.00000
      9      12.1304      0.00000
     10      13.8581      0.00000
     11      15.2734      0.00000
     12      17.6215      0.00000
     13      17.6215      0.00000
     14      18.1959      0.00000
     15      23.8520      0.00000
     16      24.8768      0.00000

 k-point    15 :       0.0000    0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.7170      2.00000
      2       3.5688      2.00000
      3       4.4572      2.00000
      4       4.4572      2.00000
      5       7.3345      0.00000
      6       9.8320      0.00000
      7       9.9222      0.00000
      8       9.9222      0.00000
      9      12.1304      0.00000
     10      13.8581      0.00000
     11      15.2734      0.00000
     12      17.6215      0.00000
     13      17.6215      0.00000
     14      18.1959      0.00000
     15      23.8520      0.00000
     16      24.8768      0.00000

 k-point    16 :       0.1667    0.0000    0.1667
  band No.  band energies     occupation 
      1      -5.7170      2.00000
      2       3.5688      2.00000
      3       4.4572      2.00000
      4       4.4572      2.00000
      5       7.3345      0.00000
      6       9.8320      0.00000
      7       9.9222      0.00000
      8       9.9222      0.00000
      9      12.1304      0.00000
     10      13.8581      0.00000
     11      15.2734      0.00000
     12      17.6215      0.00000
     13      17.6215      0.00000
     14      18.1959      0.00000
     15      23.8520      0.00000
     16      24.8768      0.00000

 k-point    17 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9170      2.00000
      2       1.2194      2.00000
      3       3.6616      2.00000
      4       3.9132      2.00000
      5       7.5891      0.00000
      6       9.6276      0.00000
      7      10.1219      0.00000
      8      10.6538      0.00000
      9      14.5810      0.00000
     10      14.6474      0.00000
     11      15.9634      0.00000
     12      18.3736      0.00000
     13      19.2321      0.00000
     14      20.7557      0.00000
     15      21.5046      0.00000
     16      22.4722      0.00000

 k-point    18 :       0.0000    0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.9170      2.00000
      2       1.2194      2.00000
      3       3.6616      2.00000
      4       3.9132      2.00000
      5       7.5891      0.00000
      6       9.6276      0.00000
      7      10.1219      0.00000
      8      10.6538      0.00000
      9      14.5810      0.00000
     10      14.6474      0.00000
     11      15.9634      0.00000
     12      18.3736      0.00000
     13      19.2321      0.00000
     14      20.7557      0.00000
     15      21.5046      0.00000
     16      22.4722      0.00000

 k-point    19 :       0.1667    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.9170      2.00000
      2       1.2194      2.00000
      3       3.6616      2.00000
      4       3.9132      2.00000
      5       7.5891      0.00000
      6       9.6276      0.00000
      7      10.1219      0.00000
      8      10.6538      0.00000
      9      14.5810      0.00000
     10      14.6474      0.00000
     11      15.9634      0.00000
     12      18.3736      0.00000
     13      19.2321      0.00000
     14      20.7557      0.00000
     15      21.5046      0.00000
     16      22.4722      0.00000

 k-point    20 :       0.1667    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9170      2.00000
      2       1.2194      2.00000
      3       3.6616      2.00000
      4       3.9132      2.00000
      5       7.5891      0.00000
      6       9.6276      0.00000
      7      10.1219      0.00000
      8      10.6538      0.00000
      9      14.5810      0.00000
     10      14.6474      0.00000
     11      15.9634      0.00000
     12      18.3736      0.00000
     13      19.2321      0.00000
     14      20.7557      0.00000
     15      21.5046      0.00000
     16      22.4722      0.00000

 k-point    21 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -4.9170      2.00000
      2       1.2194      2.00000
      3       3.6616      2.00000
      4       3.9132      2.00000
      5       7.5891      0.00000
      6       9.6276      0.00000
      7      10.1219      0.00000
      8      10.6538      0.00000
      9      14.5810      0.00000
     10      14.6474      0.00000
     11      15.9634      0.00000
     12      18.3736      0.00000
     13      19.2321      0.00000
     14      20.7557      0.00000
     15      21.5046      0.00000
     16      22.4722      0.00000

 k-point    22 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9170      2.00000
      2       1.2194      2.00000
      3       3.6616      2.00000
      4       3.9132      2.00000
      5       7.5891      0.00000
      6       9.6276      0.00000
      7      10.1219      0.00000
      8      10.6538      0.00000
      9      14.5810      0.00000
     10      14.6474      0.00000
     11      15.9634      0.00000
     12      18.3736      0.00000
     13      19.2321      0.00000
     14      20.7557      0.00000
     15      21.5046      0.00000
     16      22.4722      0.00000

 k-point    23 :       0.1667   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9170      2.00000
      2       1.2194      2.00000
      3       3.6616      2.00000
      4       3.9132      2.00000
      5       7.5891      0.00000
      6       9.6276      0.00000
      7      10.1219      0.00000
      8      10.6538      0.00000
      9      14.5810      0.00000
     10      14.6474      0.00000
     11      15.9634      0.00000
     12      18.3736      0.00000
     13      19.2321      0.00000
     14      20.7557      0.00000
     15      21.5046      0.00000
     16      22.4722      0.00000

 k-point    24 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.9170      2.00000
      2       1.2194      2.00000
      3       3.6616      2.00000
      4       3.9132      2.00000
      5       7.5891      0.00000
      6       9.6276      0.00000
      7      10.1219      0.00000
      8      10.6538      0.00000
      9      14.5810      0.00000
     10      14.6474      0.00000
     11      15.9634      0.00000
     12      18.3736      0.00000
     13      19.2321      0.00000
     14      20.7557      0.00000
     15      21.5046      0.00000
     16      22.4722      0.00000

 k-point    25 :       0.0000    0.1667    0.3333
  band No.  band energies     occupation 
      1      -4.9170      2.00000
      2       1.2194      2.00000
      3       3.6616      2.00000
      4       3.9132      2.00000
      5       7.5891      0.00000
      6       9.6276      0.00000
      7      10.1219      0.00000
      8      10.6538      0.00000
      9      14.5810      0.00000
     10      14.6474      0.00000
     11      15.9634      0.00000
     12      18.3736      0.00000
     13      19.2321      0.00000
     14      20.7557      0.00000
     15      21.5046      0.00000
     16      22.4722      0.00000

 k-point    26 :      -0.1667    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.9170      2.00000
      2       1.2194      2.00000
      3       3.6616      2.00000
      4       3.9132      2.00000
      5       7.5891      0.00000
      6       9.6276      0.00000
      7      10.1219      0.00000
      8      10.6538      0.00000
      9      14.5810      0.00000
     10      14.6474      0.00000
     11      15.9634      0.00000
     12      18.3736      0.00000
     13      19.2321      0.00000
     14      20.7557      0.00000
     15      21.5046      0.00000
     16      22.4722      0.00000

 k-point    27 :       0.1667    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.9170      2.00000
      2       1.2194      2.00000
      3       3.6616      2.00000
      4       3.9132      2.00000
      5       7.5891      0.00000
      6       9.6276      0.00000
      7      10.1219      0.00000
      8      10.6538      0.00000
      9      14.5810      0.00000
     10      14.6474      0.00000
     11      15.9634      0.00000
     12      18.3736      0.00000
     13      19.2321      0.00000
     14      20.7557      0.00000
     15      21.5046      0.00000
     16      22.4722      0.00000

 k-point    28 :       0.3333    0.0000    0.1667
  band No.  band energies     occupation 
      1      -4.9170      2.00000
      2       1.2194      2.00000
      3       3.6616      2.00000
      4       3.9132      2.00000
      5       7.5891      0.00000
      6       9.6276      0.00000
      7      10.1219      0.00000
      8      10.6538      0.00000
      9      14.5810      0.00000
     10      14.6474      0.00000
     11      15.9634      0.00000
     12      18.3736      0.00000
     13      19.2321      0.00000
     14      20.7557      0.00000
     15      21.5046      0.00000
     16      22.4722      0.00000

 k-point    29 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -0.9019      2.00000
      3       2.8904      2.00000
      4       3.8813      2.00000
      5       7.6600      0.00000
      6       9.6826      0.00000
      7      10.2243      0.00000
      8      11.9853      0.00000
      9      14.9704      0.00000
     10      16.0254      0.00000
     11      17.2655      0.00000
     12      17.3378      0.00000
     13      18.0887      0.00000
     14      21.5411      0.00000
     15      23.3894      0.00000
     16      24.4501      0.00000

 k-point    30 :       0.0000    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -0.9019      2.00000
      3       2.8904      2.00000
      4       3.8813      2.00000
      5       7.6600      0.00000
      6       9.6826      0.00000
      7      10.2243      0.00000
      8      11.9853      0.00000
      9      14.9704      0.00000
     10      16.0254      0.00000
     11      17.2655      0.00000
     12      17.3378      0.00000
     13      18.0887      0.00000
     14      21.5411      0.00000
     15      23.3894      0.00000
     16      24.4501      0.00000

 k-point    31 :       0.1667    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -0.9019      2.00000
      3       2.8904      2.00000
      4       3.8813      2.00000
      5       7.6600      0.00000
      6       9.6826      0.00000
      7      10.2243      0.00000
      8      11.9853      0.00000
      9      14.9704      0.00000
     10      16.0254      0.00000
     11      17.2655      0.00000
     12      17.3378      0.00000
     13      18.0887      0.00000
     14      21.5411      0.00000
     15      23.3894      0.00000
     16      24.4501      0.00000

 k-point    32 :       0.1667    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -0.9019      2.00000
      3       2.8904      2.00000
      4       3.8813      2.00000
      5       7.6600      0.00000
      6       9.6826      0.00000
      7      10.2243      0.00000
      8      11.9853      0.00000
      9      14.9704      0.00000
     10      16.0254      0.00000
     11      17.2655      0.00000
     12      17.3378      0.00000
     13      18.0887      0.00000
     14      21.5411      0.00000
     15      23.3894      0.00000
     16      24.4501      0.00000

 k-point    33 :       0.5000    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -0.9019      2.00000
      3       2.8904      2.00000
      4       3.8813      2.00000
      5       7.6600      0.00000
      6       9.6826      0.00000
      7      10.2243      0.00000
      8      11.9853      0.00000
      9      14.9704      0.00000
     10      16.0254      0.00000
     11      17.2655      0.00000
     12      17.3378      0.00000
     13      18.0887      0.00000
     14      21.5411      0.00000
     15      23.3894      0.00000
     16      24.4501      0.00000

 k-point    34 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -0.9019      2.00000
      3       2.8904      2.00000
      4       3.8813      2.00000
      5       7.6600      0.00000
      6       9.6826      0.00000
      7      10.2243      0.00000
      8      11.9853      0.00000
      9      14.9704      0.00000
     10      16.0254      0.00000
     11      17.2655      0.00000
     12      17.3378      0.00000
     13      18.0887      0.00000
     14      21.5411      0.00000
     15      23.3894      0.00000
     16      24.4501      0.00000

 k-point    35 :       0.3333   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -0.9019      2.00000
      3       2.8904      2.00000
      4       3.8813      2.00000
      5       7.6600      0.00000
      6       9.6826      0.00000
      7      10.2243      0.00000
      8      11.9853      0.00000
      9      14.9704      0.00000
     10      16.0254      0.00000
     11      17.2655      0.00000
     12      17.3378      0.00000
     13      18.0887      0.00000
     14      21.5411      0.00000
     15      23.3894      0.00000
     16      24.4501      0.00000

 k-point    36 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -0.9019      2.00000
      3       2.8904      2.00000
      4       3.8813      2.00000
      5       7.6600      0.00000
      6       9.6826      0.00000
      7      10.2243      0.00000
      8      11.9853      0.00000
      9      14.9704      0.00000
     10      16.0254      0.00000
     11      17.2655      0.00000
     12      17.3378      0.00000
     13      18.0887      0.00000
     14      21.5411      0.00000
     15      23.3894      0.00000
     16      24.4501      0.00000

 k-point    37 :       0.0000    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -0.9019      2.00000
      3       2.8904      2.00000
      4       3.8813      2.00000
      5       7.6600      0.00000
      6       9.6826      0.00000
      7      10.2243      0.00000
      8      11.9853      0.00000
      9      14.9704      0.00000
     10      16.0254      0.00000
     11      17.2655      0.00000
     12      17.3378      0.00000
     13      18.0887      0.00000
     14      21.5411      0.00000
     15      23.3894      0.00000
     16      24.4501      0.00000

 k-point    38 :      -0.1667    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -0.9019      2.00000
      3       2.8904      2.00000
      4       3.8813      2.00000
      5       7.6600      0.00000
      6       9.6826      0.00000
      7      10.2243      0.00000
      8      11.9853      0.00000
      9      14.9704      0.00000
     10      16.0254      0.00000
     11      17.2655      0.00000
     12      17.3378      0.00000
     13      18.0887      0.00000
     14      21.5411      0.00000
     15      23.3894      0.00000
     16      24.4501      0.00000

 k-point    39 :       0.3333    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -0.9019      2.00000
      3       2.8904      2.00000
      4       3.8813      2.00000
      5       7.6600      0.00000
      6       9.6826      0.00000
      7      10.2243      0.00000
      8      11.9853      0.00000
      9      14.9704      0.00000
     10      16.0254      0.00000
     11      17.2655      0.00000
     12      17.3378      0.00000
     13      18.0887      0.00000
     14      21.5411      0.00000
     15      23.3894      0.00000
     16      24.4501      0.00000

 k-point    40 :       0.5000    0.0000    0.1667
  band No.  band energies     occupation 
      1      -3.7539      2.00000
      2      -0.9019      2.00000
      3       2.8904      2.00000
      4       3.8813      2.00000
      5       7.6600      0.00000
      6       9.6826      0.00000
      7      10.2243      0.00000
      8      11.9853      0.00000
      9      14.9704      0.00000
     10      16.0254      0.00000
     11      17.2655      0.00000
     12      17.3378      0.00000
     13      18.0887      0.00000
     14      21.5411      0.00000
     15      23.3894      0.00000
     16      24.4501      0.00000

 k-point    41 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -0.3171      2.00000
      3       2.6300      2.00000
      4       4.3493      2.00000
      5       8.0463      0.00000
      6       9.7036      0.00000
      7       9.8338      0.00000
      8      12.8162      0.00000
      9      12.9264      0.00000
     10      14.9367      0.00000
     11      16.9858      0.00000
     12      18.2483      0.00000
     13      20.3746      0.00000
     14      20.8603      0.00000
     15      21.7368      0.00000
     16      23.3730      0.00000

 k-point    42 :       0.0000   -0.3333    0.1667
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -0.3171      2.00000
      3       2.6300      2.00000
      4       4.3493      2.00000
      5       8.0463      0.00000
      6       9.7036      0.00000
      7       9.8338      0.00000
      8      12.8162      0.00000
      9      12.9264      0.00000
     10      14.9367      0.00000
     11      16.9858      0.00000
     12      18.2483      0.00000
     13      20.3746      0.00000
     14      20.8603      0.00000
     15      21.7368      0.00000
     16      23.3730      0.00000

 k-point    43 :       0.1667    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -0.3171      2.00000
      3       2.6300      2.00000
      4       4.3493      2.00000
      5       8.0463      0.00000
      6       9.7036      0.00000
      7       9.8338      0.00000
      8      12.8162      0.00000
      9      12.9264      0.00000
     10      14.9367      0.00000
     11      16.9858      0.00000
     12      18.2483      0.00000
     13      20.3746      0.00000
     14      20.8603      0.00000
     15      21.7368      0.00000
     16      23.3730      0.00000

 k-point    44 :       0.1667    0.1667    0.5000
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -0.3171      2.00000
      3       2.6300      2.00000
      4       4.3493      2.00000
      5       8.0463      0.00000
      6       9.7036      0.00000
      7       9.8338      0.00000
      8      12.8162      0.00000
      9      12.9264      0.00000
     10      14.9367      0.00000
     11      16.9858      0.00000
     12      18.2483      0.00000
     13      20.3746      0.00000
     14      20.8603      0.00000
     15      21.7368      0.00000
     16      23.3730      0.00000

 k-point    45 :      -0.3333    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -0.3171      2.00000
      3       2.6300      2.00000
      4       4.3493      2.00000
      5       8.0463      0.00000
      6       9.7036      0.00000
      7       9.8338      0.00000
      8      12.8162      0.00000
      9      12.9264      0.00000
     10      14.9367      0.00000
     11      16.9858      0.00000
     12      18.2483      0.00000
     13      20.3746      0.00000
     14      20.8603      0.00000
     15      21.7368      0.00000
     16      23.3730      0.00000

 k-point    46 :       0.1667   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -0.3171      2.00000
      3       2.6300      2.00000
      4       4.3493      2.00000
      5       8.0463      0.00000
      6       9.7036      0.00000
      7       9.8338      0.00000
      8      12.8162      0.00000
      9      12.9264      0.00000
     10      14.9367      0.00000
     11      16.9858      0.00000
     12      18.2483      0.00000
     13      20.3746      0.00000
     14      20.8603      0.00000
     15      21.7368      0.00000
     16      23.3730      0.00000

 k-point    47 :       0.5000   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -0.3171      2.00000
      3       2.6300      2.00000
      4       4.3493      2.00000
      5       8.0463      0.00000
      6       9.7036      0.00000
      7       9.8338      0.00000
      8      12.8162      0.00000
      9      12.9264      0.00000
     10      14.9367      0.00000
     11      16.9858      0.00000
     12      18.2483      0.00000
     13      20.3746      0.00000
     14      20.8603      0.00000
     15      21.7368      0.00000
     16      23.3730      0.00000

 k-point    48 :      -0.3333   -0.3333    0.5000
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -0.3171      2.00000
      3       2.6300      2.00000
      4       4.3493      2.00000
      5       8.0463      0.00000
      6       9.7036      0.00000
      7       9.8338      0.00000
      8      12.8162      0.00000
      9      12.9264      0.00000
     10      14.9367      0.00000
     11      16.9858      0.00000
     12      18.2483      0.00000
     13      20.3746      0.00000
     14      20.8603      0.00000
     15      21.7368      0.00000
     16      23.3730      0.00000

 k-point    49 :       0.0000    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -0.3171      2.00000
      3       2.6300      2.00000
      4       4.3493      2.00000
      5       8.0463      0.00000
      6       9.7036      0.00000
      7       9.8338      0.00000
      8      12.8162      0.00000
      9      12.9264      0.00000
     10      14.9367      0.00000
     11      16.9858      0.00000
     12      18.2483      0.00000
     13      20.3746      0.00000
     14      20.8603      0.00000
     15      21.7368      0.00000
     16      23.3730      0.00000

 k-point    50 :      -0.1667    0.5000   -0.1667
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -0.3171      2.00000
      3       2.6300      2.00000
      4       4.3493      2.00000
      5       8.0463      0.00000
      6       9.7036      0.00000
      7       9.8338      0.00000
      8      12.8162      0.00000
      9      12.9264      0.00000
     10      14.9367      0.00000
     11      16.9858      0.00000
     12      18.2483      0.00000
     13      20.3746      0.00000
     14      20.8603      0.00000
     15      21.7368      0.00000
     16      23.3730      0.00000

 k-point    51 :       0.5000   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -0.3171      2.00000
      3       2.6300      2.00000
      4       4.3493      2.00000
      5       8.0463      0.00000
      6       9.7036      0.00000
      7       9.8338      0.00000
      8      12.8162      0.00000
      9      12.9264      0.00000
     10      14.9367      0.00000
     11      16.9858      0.00000
     12      18.2483      0.00000
     13      20.3746      0.00000
     14      20.8603      0.00000
     15      21.7368      0.00000
     16      23.3730      0.00000

 k-point    52 :      -0.3333    0.0000    0.1667
  band No.  band energies     occupation 
      1      -4.1287      2.00000
      2      -0.3171      2.00000
      3       2.6300      2.00000
      4       4.3493      2.00000
      5       8.0463      0.00000
      6       9.7036      0.00000
      7       9.8338      0.00000
      8      12.8162      0.00000
      9      12.9264      0.00000
     10      14.9367      0.00000
     11      16.9858      0.00000
     12      18.2483      0.00000
     13      20.3746      0.00000
     14      20.8603      0.00000
     15      21.7368      0.00000
     16      23.3730      0.00000

 k-point    53 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2605      2.00000
      2       1.9255      2.00000
      3       3.2644      2.00000
      4       5.0660      2.00000
      5       8.5991      0.00000
      6       9.1568      0.00000
      7       9.4329      0.00000
      8      11.2034      0.00000
      9      11.7410      0.00000
     10      14.8796      0.00000
     11      15.9956      0.00000
     12      17.0509      0.00000
     13      18.8895      0.00000
     14      21.0662      0.00000
     15      21.4986      0.00000
     16      24.1230      0.00000

 k-point    54 :       0.0000   -0.1667    0.1667
  band No.  band energies     occupation 
      1      -5.2605      2.00000
      2       1.9255      2.00000
      3       3.2644      2.00000
      4       5.0660      2.00000
      5       8.5991      0.00000
      6       9.1568      0.00000
      7       9.4329      0.00000
      8      11.2034      0.00000
      9      11.7410      0.00000
     10      14.8796      0.00000
     11      15.9956      0.00000
     12      17.0509      0.00000
     13      18.8895      0.00000
     14      21.0662      0.00000
     15      21.4986      0.00000
     16      24.1230      0.00000

 k-point    55 :       0.1667    0.0000   -0.1667
  band No.  band energies     occupation 
      1      -5.2605      2.00000
      2       1.9255      2.00000
      3       3.2644      2.00000
      4       5.0660      2.00000
      5       8.5991      0.00000
      6       9.1568      0.00000
      7       9.4329      0.00000
      8      11.2034      0.00000
      9      11.7410      0.00000
     10      14.8796      0.00000
     11      15.9956      0.00000
     12      17.0509      0.00000
     13      18.8895      0.00000
     14      21.0662      0.00000
     15      21.4986      0.00000
     16      24.1230      0.00000

 k-point    56 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -5.2605      2.00000
      2       1.9255      2.00000
      3       3.2644      2.00000
      4       5.0660      2.00000
      5       8.5991      0.00000
      6       9.1568      0.00000
      7       9.4329      0.00000
      8      11.2034      0.00000
      9      11.7410      0.00000
     10      14.8796      0.00000
     11      15.9956      0.00000
     12      17.0509      0.00000
     13      18.8895      0.00000
     14      21.0662      0.00000
     15      21.4986      0.00000
     16      24.1230      0.00000

 k-point    57 :      -0.1667   -0.3333   -0.1667
  band No.  band energies     occupation 
      1      -5.2605      2.00000
      2       1.9255      2.00000
      3       3.2644      2.00000
      4       5.0660      2.00000
      5       8.5991      0.00000
      6       9.1568      0.00000
      7       9.4329      0.00000
      8      11.2034      0.00000
      9      11.7410      0.00000
     10      14.8796      0.00000
     11      15.9956      0.00000
     12      17.0509      0.00000
     13      18.8895      0.00000
     14      21.0662      0.00000
     15      21.4986      0.00000
     16      24.1230      0.00000

 k-point    58 :      -0.3333   -0.1667   -0.1667
  band No.  band energies     occupation 
      1      -5.2605      2.00000
      2       1.9255      2.00000
      3       3.2644      2.00000
      4       5.0660      2.00000
      5       8.5991      0.00000
      6       9.1568      0.00000
      7       9.4329      0.00000
      8      11.2034      0.00000
      9      11.7410      0.00000
     10      14.8796      0.00000
     11      15.9956      0.00000
     12      17.0509      0.00000
     13      18.8895      0.00000
     14      21.0662      0.00000
     15      21.4986      0.00000
     16      24.1230      0.00000

 k-point    59 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3226      2.00000
      2       0.6325      2.00000
      3       3.2547      2.00000
      4       3.2547      2.00000
      5       6.3786      0.00000
      6       7.6414      0.00000
      7      12.7939      0.00000
      8      12.7939      0.00000
      9      15.2345      0.00000
     10      15.4427      0.00000
     11      18.5453      0.00000
     12      18.9762      0.00000
     13      18.9762      0.00000
     14      20.6301      0.00000
     15      21.6633      0.00000
     16      21.8723      0.00000

 k-point    60 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.3226      2.00000
      2       0.6325      2.00000
      3       3.2547      2.00000
      4       3.2547      2.00000
      5       6.3786      0.00000
      6       7.6414      0.00000
      7      12.7939      0.00000
      8      12.7939      0.00000
      9      15.2345      0.00000
     10      15.4427      0.00000
     11      18.5453      0.00000
     12      18.9762      0.00000
     13      18.9762      0.00000
     14      20.6301      0.00000
     15      21.6633      0.00000
     16      21.8723      0.00000

 k-point    61 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.3226      2.00000
      2       0.6325      2.00000
      3       3.2547      2.00000
      4       3.2547      2.00000
      5       6.3786      0.00000
      6       7.6414      0.00000
      7      12.7939      0.00000
      8      12.7939      0.00000
      9      15.2345      0.00000
     10      15.4427      0.00000
     11      18.5453      0.00000
     12      18.9762      0.00000
     13      18.9762      0.00000
     14      20.6301      0.00000
     15      21.6633      0.00000
     16      21.8723      0.00000

 k-point    62 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.1824      2.00000
      2      -0.8948      2.00000
      3       2.0719      2.00000
      4       3.1199      2.00000
      5       6.7162      0.00000
      6       8.3428      0.00000
      7      12.9884      0.00000
      8      12.9985      0.00000
      9      16.1037      0.00000
     10      16.2374      0.00000
     11      17.8338      0.00000
     12      18.2813      0.00000
     13      20.1985      0.00000
     14      21.2544      0.00000
     15      21.4137      0.00000
     16      24.0871      0.00000

 k-point    63 :       0.0000    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.1824      2.00000
      2      -0.8948      2.00000
      3       2.0719      2.00000
      4       3.1199      2.00000
      5       6.7162      0.00000
      6       8.3428      0.00000
      7      12.9884      0.00000
      8      12.9985      0.00000
      9      16.1037      0.00000
     10      16.2374      0.00000
     11      17.8338      0.00000
     12      18.2813      0.00000
     13      20.1985      0.00000
     14      21.2544      0.00000
     15      21.4137      0.00000
     16      24.0893      0.00000

 k-point    64 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.1824      2.00000
      2      -0.8948      2.00000
      3       2.0719      2.00000
      4       3.1199      2.00000
      5       6.7162      0.00000
      6       8.3428      0.00000
      7      12.9884      0.00000
      8      12.9985      0.00000
      9      16.1037      0.00000
     10      16.2374      0.00000
     11      17.8338      0.00000
     12      18.2813      0.00000
     13      20.1985      0.00000
     14      21.2544      0.00000
     15      21.4137      0.00000
     16      24.0881      0.00000

 k-point    65 :       0.3333    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.1824      2.00000
      2      -0.8948      2.00000
      3       2.0719      2.00000
      4       3.1199      2.00000
      5       6.7162      0.00000
      6       8.3428      0.00000
      7      12.9884      0.00000
      8      12.9985      0.00000
      9      16.1037      0.00000
     10      16.2374      0.00000
     11      17.8338      0.00000
     12      18.2813      0.00000
     13      20.1985      0.00000
     14      21.2544      0.00000
     15      21.4137      0.00000
     16      24.0894      0.00000

 k-point    66 :       0.5000    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.1824      2.00000
      2      -0.8948      2.00000
      3       2.0719      2.00000
      4       3.1199      2.00000
      5       6.7162      0.00000
      6       8.3428      0.00000
      7      12.9884      0.00000
      8      12.9985      0.00000
      9      16.1037      0.00000
     10      16.2374      0.00000
     11      17.8338      0.00000
     12      18.2813      0.00000
     13      20.1985      0.00000
     14      21.2544      0.00000
     15      21.4137      0.00000
     16      24.0874      0.00000

 k-point    67 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1824      2.00000
      2      -0.8948      2.00000
      3       2.0719      2.00000
      4       3.1199      2.00000
      5       6.7162      0.00000
      6       8.3428      0.00000
      7      12.9884      0.00000
      8      12.9985      0.00000
      9      16.1037      0.00000
     10      16.2374      0.00000
     11      17.8338      0.00000
     12      18.2813      0.00000
     13      20.1985      0.00000
     14      21.2544      0.00000
     15      21.4137      0.00000
     16      24.0897      0.00000

 k-point    68 :       0.1667   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -3.1824      2.00000
      2      -0.8948      2.00000
      3       2.0719      2.00000
      4       3.1199      2.00000
      5       6.7162      0.00000
      6       8.3428      0.00000
      7      12.9884      0.00000
      8      12.9985      0.00000
      9      16.1037      0.00000
     10      16.2374      0.00000
     11      17.8338      0.00000
     12      18.2813      0.00000
     13      20.1985      0.00000
     14      21.2544      0.00000
     15      21.4137      0.00000
     16      24.0906      0.00000

 k-point    69 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.1824      2.00000
      2      -0.8948      2.00000
      3       2.0719      2.00000
      4       3.1199      2.00000
      5       6.7162      0.00000
      6       8.3428      0.00000
      7      12.9884      0.00000
      8      12.9985      0.00000
      9      16.1037      0.00000
     10      16.2374      0.00000
     11      17.8338      0.00000
     12      18.2813      0.00000
     13      20.1985      0.00000
     14      21.2544      0.00000
     15      21.4137      0.00000
     16      24.0887      0.00000

 k-point    70 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.1824      2.00000
      2      -0.8948      2.00000
      3       2.0719      2.00000
      4       3.1199      2.00000
      5       6.7162      0.00000
      6       8.3428      0.00000
      7      12.9884      0.00000
      8      12.9985      0.00000
      9      16.1037      0.00000
     10      16.2374      0.00000
     11      17.8338      0.00000
     12      18.2813      0.00000
     13      20.1985      0.00000
     14      21.2544      0.00000
     15      21.4137      0.00000
     16      24.0887      0.00000

 k-point    71 :      -0.3333    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.1824      2.00000
      2      -0.8948      2.00000
      3       2.0719      2.00000
      4       3.1199      2.00000
      5       6.7162      0.00000
      6       8.3428      0.00000
      7      12.9884      0.00000
      8      12.9985      0.00000
      9      16.1037      0.00000
     10      16.2374      0.00000
     11      17.8338      0.00000
     12      18.2813      0.00000
     13      20.1985      0.00000
     14      21.2544      0.00000
     15      21.4137      0.00000
     16      24.0874      0.00000

 k-point    72 :       0.1667    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.1824      2.00000
      2      -0.8948      2.00000
      3       2.0719      2.00000
      4       3.1199      2.00000
      5       6.7162      0.00000
      6       8.3428      0.00000
      7      12.9884      0.00000
      8      12.9985      0.00000
      9      16.1037      0.00000
     10      16.2374      0.00000
     11      17.8338      0.00000
     12      18.2813      0.00000
     13      20.1985      0.00000
     14      21.2544      0.00000
     15      21.4137      0.00000
     16      24.0893      0.00000

 k-point    73 :       0.5000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -3.1824      2.00000
      2      -0.8948      2.00000
      3       2.0719      2.00000
      4       3.1199      2.00000
      5       6.7162      0.00000
      6       8.3428      0.00000
      7      12.9884      0.00000
      8      12.9985      0.00000
      9      16.1037      0.00000
     10      16.2374      0.00000
     11      17.8338      0.00000
     12      18.2813      0.00000
     13      20.1985      0.00000
     14      21.2544      0.00000
     15      21.4137      0.00000
     16      24.0951      0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9955      2.00000
      2      -1.0910      2.00000
      3       1.3105      2.00000
      4       3.5529      2.00000
      5       7.2078      0.00000
      6      11.3984      0.00000
      7      12.0275      0.00000
      8      12.5921      0.00000
      9      12.9165      0.00000
     10      13.2721      0.00000
     11      19.8609      0.00000
     12      20.4342      0.00000
     13      21.0842      0.00000
     14      21.1896      0.00000
     15      22.0429      0.00000
     16      22.9751      0.00000

 k-point    75 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9955      2.00000
      2      -1.0909      2.00000
      3       1.3105      2.00000
      4       3.5529      2.00000
      5       7.2078      0.00000
      6      11.3984      0.00000
      7      12.0275      0.00000
      8      12.5921      0.00000
      9      12.9165      0.00000
     10      13.2721      0.00000
     11      19.8609      0.00000
     12      20.4342      0.00000
     13      21.0842      0.00000
     14      21.1896      0.00000
     15      22.0429      0.00000
     16      22.9751      0.00000

 k-point    76 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9955      2.00000
      2      -1.0910      2.00000
      3       1.3105      2.00000
      4       3.5529      2.00000
      5       7.2078      0.00000
      6      11.3984      0.00000
      7      12.0275      0.00000
      8      12.5921      0.00000
      9      12.9165      0.00000
     10      13.2721      0.00000
     11      19.8609      0.00000
     12      20.4342      0.00000
     13      21.0842      0.00000
     14      21.1896      0.00000
     15      22.0429      0.00000
     16      22.9751      0.00000

 k-point    77 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9955      2.00000
      2      -1.0909      2.00000
      3       1.3105      2.00000
      4       3.5529      2.00000
      5       7.2078      0.00000
      6      11.3984      0.00000
      7      12.0275      0.00000
      8      12.5921      0.00000
      9      12.9165      0.00000
     10      13.2721      0.00000
     11      19.8609      0.00000
     12      20.4342      0.00000
     13      21.0842      0.00000
     14      21.1896      0.00000
     15      22.0429      0.00000
     16      22.9752      0.00000

 k-point    78 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9955      2.00000
      2      -1.0909      2.00000
      3       1.3105      2.00000
      4       3.5529      2.00000
      5       7.2078      0.00000
      6      11.3984      0.00000
      7      12.0275      0.00000
      8      12.5921      0.00000
      9      12.9165      0.00000
     10      13.2721      0.00000
     11      19.8609      0.00000
     12      20.4342      0.00000
     13      21.0842      0.00000
     14      21.1896      0.00000
     15      22.0429      0.00000
     16      22.9751      0.00000

 k-point    79 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9955      2.00000
      2      -1.0910      2.00000
      3       1.3105      2.00000
      4       3.5529      2.00000
      5       7.2078      0.00000
      6      11.3984      0.00000
      7      12.0275      0.00000
      8      12.5921      0.00000
      9      12.9165      0.00000
     10      13.2721      0.00000
     11      19.8609      0.00000
     12      20.4342      0.00000
     13      21.0842      0.00000
     14      21.1896      0.00000
     15      22.0429      0.00000
     16      22.9751      0.00000

 k-point    80 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1238      2.00000
      2      -2.1238      2.00000
      3       2.8274      2.00000
      4       2.8274      2.00000
      5       6.3716      0.00000
      6       6.3716      0.00000
      7      15.5572      0.00000
      8      15.5572      0.00000
      9      16.5286      0.00000
     10      16.5286      0.00000
     11      18.0619      0.00000
     12      18.0619      0.00000
     13      18.4250      0.00000
     14      18.4250      0.00000
     15      24.2983      0.00000
     16      24.2983      0.00000

 k-point    81 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.1238      2.00000
      2      -2.1238      2.00000
      3       2.8274      2.00000
      4       2.8274      2.00000
      5       6.3716      0.00000
      6       6.3716      0.00000
      7      15.5572      0.00000
      8      15.5572      0.00000
      9      16.5286      0.00000
     10      16.5286      0.00000
     11      18.0619      0.00000
     12      18.0619      0.00000
     13      18.4250      0.00000
     14      18.4250      0.00000
     15      24.2983      0.00000
     16      24.2983      0.00000

 k-point    82 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.1238      2.00000
      2      -2.1238      2.00000
      3       2.8274      2.00000
      4       2.8274      2.00000
      5       6.3716      0.00000
      6       6.3716      0.00000
      7      15.5572      0.00000
      8      15.5572      0.00000
      9      16.5286      0.00000
     10      16.5286      0.00000
     11      18.0619      0.00000
     12      18.0619      0.00000
     13      18.4250      0.00000
     14      18.4250      0.00000
     15      24.2983      0.00000
     16      24.2983      0.00000

 k-point    83 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2       0.0148      2.00000
      3       2.1312      2.00000
      4       3.3784      2.00000
      5       8.4658      0.00000
      6       9.3400      0.00000
      7       9.7983      0.00000
      8      12.6044      0.00000
      9      14.5253      0.00000
     10      15.4167      0.00000
     11      18.4548      0.00000
     12      18.7395      0.00000
     13      19.4115      0.00000
     14      20.3676      0.00000
     15      22.0521      0.00000
     16      23.2740      0.00000

 k-point    84 :       0.1667    0.5000    0.3333
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2       0.0148      2.00000
      3       2.1312      2.00000
      4       3.3784      2.00000
      5       8.4658      0.00000
      6       9.3400      0.00000
      7       9.7983      0.00000
      8      12.6044      0.00000
      9      14.5253      0.00000
     10      15.4167      0.00000
     11      18.4548      0.00000
     12      18.7395      0.00000
     13      19.4115      0.00000
     14      20.3676      0.00000
     15      22.0521      0.00000
     16      23.2740      0.00000

 k-point    85 :       0.3333    0.1667    0.5000
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2       0.0148      2.00000
      3       2.1312      2.00000
      4       3.3784      2.00000
      5       8.4658      0.00000
      6       9.3400      0.00000
      7       9.7983      0.00000
      8      12.6044      0.00000
      9      14.5253      0.00000
     10      15.4167      0.00000
     11      18.4548      0.00000
     12      18.7395      0.00000
     13      19.4115      0.00000
     14      20.3676      0.00000
     15      22.0521      0.00000
     16      23.2740      0.00000

 k-point    86 :       0.3333    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2       0.0148      2.00000
      3       2.1312      2.00000
      4       3.3784      2.00000
      5       8.4658      0.00000
      6       9.3400      0.00000
      7       9.7983      0.00000
      8      12.6044      0.00000
      9      14.5253      0.00000
     10      15.4167      0.00000
     11      18.4548      0.00000
     12      18.7395      0.00000
     13      19.4115      0.00000
     14      20.3676      0.00000
     15      22.0521      0.00000
     16      23.2740      0.00000

 k-point    87 :       0.5000    0.1667    0.3333
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2       0.0148      2.00000
      3       2.1312      2.00000
      4       3.3784      2.00000
      5       8.4658      0.00000
      6       9.3400      0.00000
      7       9.7983      0.00000
      8      12.6044      0.00000
      9      14.5253      0.00000
     10      15.4167      0.00000
     11      18.4548      0.00000
     12      18.7395      0.00000
     13      19.4115      0.00000
     14      20.3676      0.00000
     15      22.0521      0.00000
     16      23.2740      0.00000

 k-point    88 :       0.1667   -0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2       0.0148      2.00000
      3       2.1312      2.00000
      4       3.3784      2.00000
      5       8.4658      0.00000
      6       9.3400      0.00000
      7       9.7983      0.00000
      8      12.6044      0.00000
      9      14.5253      0.00000
     10      15.4167      0.00000
     11      18.4548      0.00000
     12      18.7395      0.00000
     13      19.4115      0.00000
     14      20.3676      0.00000
     15      22.0521      0.00000
     16      23.2740      0.00000

 k-point    89 :       0.1667    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2       0.0148      2.00000
      3       2.1312      2.00000
      4       3.3784      2.00000
      5       8.4658      0.00000
      6       9.3400      0.00000
      7       9.7983      0.00000
      8      12.6044      0.00000
      9      14.5253      0.00000
     10      15.4167      0.00000
     11      18.4548      0.00000
     12      18.7395      0.00000
     13      19.4115      0.00000
     14      20.3676      0.00000
     15      22.0521      0.00000
     16      23.2740      0.00000

 k-point    90 :       0.1667   -0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2       0.0148      2.00000
      3       2.1312      2.00000
      4       3.3784      2.00000
      5       8.4658      0.00000
      6       9.3400      0.00000
      7       9.7983      0.00000
      8      12.6044      0.00000
      9      14.5253      0.00000
     10      15.4167      0.00000
     11      18.4548      0.00000
     12      18.7395      0.00000
     13      19.4115      0.00000
     14      20.3676      0.00000
     15      22.0521      0.00000
     16      23.2740      0.00000

 k-point    91 :       0.3333    0.5000    0.1667
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2       0.0148      2.00000
      3       2.1312      2.00000
      4       3.3784      2.00000
      5       8.4658      0.00000
      6       9.3400      0.00000
      7       9.7983      0.00000
      8      12.6044      0.00000
      9      14.5253      0.00000
     10      15.4167      0.00000
     11      18.4548      0.00000
     12      18.7395      0.00000
     13      19.4115      0.00000
     14      20.3676      0.00000
     15      22.0521      0.00000
     16      23.2740      0.00000

 k-point    92 :      -0.1667    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2       0.0148      2.00000
      3       2.1312      2.00000
      4       3.3784      2.00000
      5       8.4658      0.00000
      6       9.3400      0.00000
      7       9.7983      0.00000
      8      12.6044      0.00000
      9      14.5253      0.00000
     10      15.4167      0.00000
     11      18.4548      0.00000
     12      18.7395      0.00000
     13      19.4115      0.00000
     14      20.3676      0.00000
     15      22.0521      0.00000
     16      23.2740      0.00000

 k-point    93 :      -0.3333    0.1667   -0.1667
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2       0.0148      2.00000
      3       2.1312      2.00000
      4       3.3784      2.00000
      5       8.4658      0.00000
      6       9.3400      0.00000
      7       9.7983      0.00000
      8      12.6044      0.00000
      9      14.5253      0.00000
     10      15.4167      0.00000
     11      18.4548      0.00000
     12      18.7395      0.00000
     13      19.4115      0.00000
     14      20.3676      0.00000
     15      22.0521      0.00000
     16      23.2740      0.00000

 k-point    94 :       0.1667    0.3333    0.5000
  band No.  band energies     occupation 
      1      -3.9466      2.00000
      2       0.0148      2.00000
      3       2.1312      2.00000
      4       3.3784      2.00000
      5       8.4658      0.00000
      6       9.3400      0.00000
      7       9.7983      0.00000
      8      12.6044      0.00000
      9      14.5253      0.00000
     10      15.4167      0.00000
     11      18.4548      0.00000
     12      18.7395      0.00000
     13      19.4115      0.00000
     14      20.3676      0.00000
     15      22.0521      0.00000
     16      23.2740      0.00000

 k-point    95 :      -0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1      -2.9863      2.00000
      2      -1.1573      2.00000
      3       1.6967      2.00000
      4       2.9244      2.00000
      5       8.9856      0.00000
      6       9.1387      0.00000
      7      11.6779      0.00000
      8      12.0597      0.00000
      9      13.0892      0.00000
     10      16.6092      0.00000
     11      17.4300      0.00000
     12      18.9911      0.00000
     13      21.6340      0.00000
     14      22.2620      0.00000
     15      22.4531      0.00000
     16      23.3791      0.00000

 k-point    96 :       0.1667   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9863      2.00000
      2      -1.1573      2.00000
      3       1.6967      2.00000
      4       2.9244      2.00000
      5       8.9856      0.00000
      6       9.1387      0.00000
      7      11.6779      0.00000
      8      12.0597      0.00000
      9      13.0892      0.00000
     10      16.6092      0.00000
     11      17.4300      0.00000
     12      18.9911      0.00000
     13      21.6340      0.00000
     14      22.2620      0.00000
     15      22.4531      0.00000
     16      23.3791      0.00000

 k-point    97 :       0.3333    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -2.9863      2.00000
      2      -1.1573      2.00000
      3       1.6967      2.00000
      4       2.9244      2.00000
      5       8.9856      0.00000
      6       9.1387      0.00000
      7      11.6779      0.00000
      8      12.0597      0.00000
      9      13.0892      0.00000
     10      16.6092      0.00000
     11      17.4300      0.00000
     12      18.9911      0.00000
     13      21.6340      0.00000
     14      22.2620      0.00000
     15      22.4531      0.00000
     16      23.3791      0.00000

 k-point    98 :      -0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1      -2.9863      2.00000
      2      -1.1573      2.00000
      3       1.6967      2.00000
      4       2.9244      2.00000
      5       8.9856      0.00000
      6       9.1387      0.00000
      7      11.6779      0.00000
      8      12.0597      0.00000
      9      13.0892      0.00000
     10      16.6092      0.00000
     11      17.4300      0.00000
     12      18.9911      0.00000
     13      21.6340      0.00000
     14      22.2620      0.00000
     15      22.4531      0.00000
     16      23.3791      0.00000

 k-point    99 :       0.1667    0.5000   -0.1667
  band No.  band energies     occupation 
      1      -2.9863      2.00000
      2      -1.1573      2.00000
      3       1.6967      2.00000
      4       2.9244      2.00000
      5       8.9856      0.00000
      6       9.1387      0.00000
      7      11.6779      0.00000
      8      12.0597      0.00000
      9      13.0892      0.00000
     10      16.6092      0.00000
     11      17.4300      0.00000
     12      18.9911      0.00000
     13      21.6340      0.00000
     14      22.2620      0.00000
     15      22.4531      0.00000
     16      23.3791      0.00000

 k-point   100 :       0.3333   -0.1667   -0.3333
  band No.  band energies     occupation 
      1      -2.9863      2.00000
      2      -1.1573      2.00000
      3       1.6967      2.00000
      4       2.9244      2.00000
      5       8.9856      0.00000
      6       9.1387      0.00000
      7      11.6779      0.00000
      8      12.0597      0.00000
      9      13.0892      0.00000
     10      16.6092      0.00000
     11      17.4300      0.00000
     12      18.9911      0.00000
     13      21.6340      0.00000
     14      22.2620      0.00000
     15      22.4531      0.00000
     16      23.3791      0.00000

 k-point   101 :       0.5000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9863      2.00000
      2      -1.1573      2.00000
      3       1.6967      2.00000
      4       2.9244      2.00000
      5       8.9856      0.00000
      6       9.1387      0.00000
      7      11.6779      0.00000
      8      12.0597      0.00000
      9      13.0892      0.00000
     10      16.6092      0.00000
     11      17.4300      0.00000
     12      18.9911      0.00000
     13      21.6340      0.00000
     14      22.2620      0.00000
     15      22.4531      0.00000
     16      23.3791      0.00000

 k-point   102 :      -0.1667    0.1667    0.5000
  band No.  band energies     occupation 
      1      -2.9863      2.00000
      2      -1.1573      2.00000
      3       1.6967      2.00000
      4       2.9244      2.00000
      5       8.9856      0.00000
      6       9.1387      0.00000
      7      11.6779      0.00000
      8      12.0597      0.00000
      9      13.0892      0.00000
     10      16.6092      0.00000
     11      17.4300      0.00000
     12      18.9911      0.00000
     13      21.6340      0.00000
     14      22.2620      0.00000
     15      22.4531      0.00000
     16      23.3791      0.00000

 k-point   103 :      -0.3333    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -2.9863      2.00000
      2      -1.1573      2.00000
      3       1.6967      2.00000
      4       2.9244      2.00000
      5       8.9856      0.00000
      6       9.1387      0.00000
      7      11.6779      0.00000
      8      12.0597      0.00000
      9      13.0892      0.00000
     10      16.6092      0.00000
     11      17.4300      0.00000
     12      18.9911      0.00000
     13      21.6340      0.00000
     14      22.2620      0.00000
     15      22.4531      0.00000
     16      23.3791      0.00000

 k-point   104 :       0.3333    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -2.9863      2.00000
      2      -1.1573      2.00000
      3       1.6967      2.00000
      4       2.9244      2.00000
      5       8.9856      0.00000
      6       9.1387      0.00000
      7      11.6779      0.00000
      8      12.0597      0.00000
      9      13.0892      0.00000
     10      16.6092      0.00000
     11      17.4300      0.00000
     12      18.9911      0.00000
     13      21.6340      0.00000
     14      22.2620      0.00000
     15      22.4531      0.00000
     16      23.3791      0.00000

 k-point   105 :       0.5000   -0.1667    0.1667
  band No.  band energies     occupation 
      1      -2.9863      2.00000
      2      -1.1573      2.00000
      3       1.6967      2.00000
      4       2.9244      2.00000
      5       8.9856      0.00000
      6       9.1387      0.00000
      7      11.6779      0.00000
      8      12.0597      0.00000
      9      13.0892      0.00000
     10      16.6092      0.00000
     11      17.4300      0.00000
     12      18.9911      0.00000
     13      21.6340      0.00000
     14      22.2620      0.00000
     15      22.4531      0.00000
     16      23.3791      0.00000

 k-point   106 :      -0.1667   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9863      2.00000
      2      -1.1573      2.00000
      3       1.6967      2.00000
      4       2.9244      2.00000
      5       8.9856      0.00000
      6       9.1387      0.00000
      7      11.6779      0.00000
      8      12.0597      0.00000
      9      13.0892      0.00000
     10      16.6092      0.00000
     11      17.4300      0.00000
     12      18.9911      0.00000
     13      21.6340      0.00000
     14      22.2620      0.00000
     15      22.4531      0.00000
     16      23.3791      0.00000

 k-point   107 :      -0.3333    0.5000    0.1667
  band No.  band energies     occupation 
      1      -2.0105      2.00000
      2      -2.0105      2.00000
      3       2.0612      2.00000
      4       2.0612      2.00000
      5       8.3721      0.00000
      6       8.3721      0.00000
      7      12.3085      0.00000
      8      12.3085      0.00000
      9      16.0703      0.00000
     10      16.0703      0.00000
     11      18.4135      0.00000
     12      18.4135      0.00000
     13      21.9292      0.00000
     14      21.9292      0.00000
     15      22.6705      0.00000
     16      22.6705      0.00000

 k-point   108 :       0.1667   -0.3333    0.5000
  band No.  band energies     occupation 
      1      -2.0105      2.00000
      2      -2.0105      2.00000
      3       2.0612      2.00000
      4       2.0612      2.00000
      5       8.3721      0.00000
      6       8.3721      0.00000
      7      12.3085      0.00000
      8      12.3085      0.00000
      9      16.0703      0.00000
     10      16.0703      0.00000
     11      18.4135      0.00000
     12      18.4135      0.00000
     13      21.9292      0.00000
     14      21.9292      0.00000
     15      22.6705      0.00000
     16      22.6705      0.00000

 k-point   109 :       0.5000    0.1667   -0.3333
  band No.  band energies     occupation 
      1      -2.0105      2.00000
      2      -2.0105      2.00000
      3       2.0612      2.00000
      4       2.0612      2.00000
      5       8.3721      0.00000
      6       8.3721      0.00000
      7      12.3085      0.00000
      8      12.3085      0.00000
      9      16.0703      0.00000
     10      16.0703      0.00000
     11      18.4135      0.00000
     12      18.4135      0.00000
     13      21.9292      0.00000
     14      21.9292      0.00000
     15      22.6705      0.00000
     16      22.6705      0.00000

 k-point   110 :       0.5000    0.3333   -0.1667
  band No.  band energies     occupation 
      1      -2.0105      2.00000
      2      -2.0105      2.00000
      3       2.0612      2.00000
      4       2.0612      2.00000
      5       8.3721      0.00000
      6       8.3721      0.00000
      7      12.3085      0.00000
      8      12.3085      0.00000
      9      16.0703      0.00000
     10      16.0703      0.00000
     11      18.4135      0.00000
     12      18.4135      0.00000
     13      21.9292      0.00000
     14      21.9292      0.00000
     15      22.6705      0.00000
     16      22.6705      0.00000

 k-point   111 :      -0.3333    0.1667    0.5000
  band No.  band energies     occupation 
      1      -2.0105      2.00000
      2      -2.0105      2.00000
      3       2.0612      2.00000
      4       2.0612      2.00000
      5       8.3721      0.00000
      6       8.3721      0.00000
      7      12.3085      0.00000
      8      12.3085      0.00000
      9      16.0703      0.00000
     10      16.0703      0.00000
     11      18.4135      0.00000
     12      18.4135      0.00000
     13      21.9292      0.00000
     14      21.9292      0.00000
     15      22.6705      0.00000
     16      22.6705      0.00000

 k-point   112 :       0.1667    0.5000   -0.3333
  band No.  band energies     occupation 
      1      -2.0105      2.00000
      2      -2.0105      2.00000
      3       2.0612      2.00000
      4       2.0612      2.00000
      5       8.3721      0.00000
      6       8.3721      0.00000
      7      12.3085      0.00000
      8      12.3085      0.00000
      9      16.0703      0.00000
     10      16.0703      0.00000
     11      18.4135      0.00000
     12      18.4135      0.00000
     13      21.9292      0.00000
     14      21.9292      0.00000
     15      22.6705      0.00000
     16      22.6705      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.436  25.722   0.000   0.000   0.000   0.000   0.000   0.000
 25.722  35.891   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.181  -0.000  -0.000   7.790  -0.000  -0.000
  0.000   0.000  -0.000   4.181  -0.000  -0.000   7.790  -0.000
  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
  0.000   0.000  -0.000   7.790  -0.000  -0.000  14.528  -0.000
  0.000   0.000  -0.000  -0.000   7.790  -0.000  -0.000  14.528
 total augmentation occupancy for first ion, spin component:           1
  5.528  -2.062   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -2.062   0.881  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   2.910  -0.000  -0.000  -0.650  -0.000   0.000
 -0.000   0.000  -0.000   2.910  -0.000   0.000  -0.650   0.000
  0.000   0.000  -0.000  -0.000   2.910   0.000   0.000  -0.650
 -0.000   0.000  -0.650   0.000   0.000   0.154  -0.000  -0.000
  0.000  -0.000  -0.000  -0.650   0.000  -0.000   0.154  -0.000
 -0.000   0.000   0.000   0.000  -0.650  -0.000  -0.000   0.154


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


    CHARGE:  cpu time      0.0287: real time      0.0322
    FORLOC:  cpu time      0.0011: real time      0.0012
    FORNL :  cpu time      0.0245: real time      0.0275
    STRESS:  cpu time      0.2827: real time      0.2869
    FORCOR:  cpu time      0.0221: real time      0.0221
    FORHAR:  cpu time      0.0043: 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     -75.64560   -75.64560   -75.64560    -0.00000     0.00000    -0.00000
  Hartree     5.07784     5.07784     5.07784    -0.00000     0.00000    -0.00000
  E(xc)     -25.25495   -25.25495   -25.25495     0.00000    -0.00000     0.00000
  Local     -29.53823   -29.53823   -29.53823     0.00001    -0.00000     0.00001
  n-local    77.37928    77.37928    77.37928    -0.00000     0.00000    -0.00000
  augment   -11.62025   -11.62025   -11.62025    -0.00000    -0.00000    -0.00000
  Kinetic    56.32120    56.32120    56.32120     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01210     0.01210     0.01210     0.00000    -0.00000     0.00000
  in kB       0.47409     0.47407     0.47408     0.00014    -0.00017     0.00009
  external pressure =        0.47 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
 -----------------------------------------------------------------------------------------------
   0.286E-05 0.726E-05 0.267E-06   -.936E-15 0.191E-17 0.191E-14   -.890E-06 -.594E-05 -.145E-05   -.166E-05 -.121E-05 0.103E-05
   -.606E-05 0.111E-04 0.825E-05   0.805E-15 -.372E-16 -.176E-14   0.282E-05 -.678E-05 -.458E-05   0.283E-05 -.400E-05 -.336E-05
 -----------------------------------------------------------------------------------------------
   -.320E-05 0.183E-04 0.852E-05   -.131E-15 -.353E-16 0.148E-15   0.194E-05 -.127E-04 -.604E-05   0.117E-05 -.521E-05 -.234E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.000000
      1.36723      1.36723      1.36723        -0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.82637077 eV

  energy  without entropy=      -10.82637077  energy(sigma->0) =      -10.82637077
 


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


    POTLOK:  cpu time      0.0444: real time      0.0489


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


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


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


    HAMIL1:  cpu time      0.1060: real time      0.1128
    LRDIAG:  cpu time      0.0367: real time      0.0417
    LRDIIS:  cpu time      1.1777: real time      1.1906
    --------------------------------------------
      LOOP:  cpu time      1.3204: real time      1.3451

  free energy    TOTEN  =       -39.02043632 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1142: real time      0.2007
    LRDIAG:  cpu time      0.0327: real time      0.0327
    LRDIIS:  cpu time      0.7612: real time      0.7614
    --------------------------------------------
      LOOP:  cpu time      0.9082: real time      0.9948

  free energy    TOTEN  =       -30.95557133 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1153: real time      0.1994
    LRDIAG:  cpu time      0.0321: real time      0.0321
    LRDIIS:  cpu time      0.7563: real time      0.7566
    --------------------------------------------
      LOOP:  cpu time      0.9037: real time      0.9880

  free energy    TOTEN  =       -30.93021667 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0452: real time      0.1285
    LRDIIS:  cpu time      0.7846: real time      0.7847
    --------------------------------------------
      LOOP:  cpu time      0.8298: real time      0.9132

  free energy    TOTEN  =       -30.92870922 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0450: real time      0.1327
    LRDIIS:  cpu time      0.8088: real time      0.8089
    --------------------------------------------
      LOOP:  cpu time      0.8538: real time      0.9417

  free energy    TOTEN  =       -30.92866897 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0478: real time      0.1346
    LRDIIS:  cpu time      0.8108: real time      0.8109
    --------------------------------------------
      LOOP:  cpu time      0.8586: real time      0.9455

  free energy    TOTEN  =       -30.92866733 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0449: real time      0.1275
    LRDIIS:  cpu time      0.7560: real time      0.7561
    --------------------------------------------
      LOOP:  cpu time      0.8009: real time      0.8837

  free energy    TOTEN  =       -30.92866725 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1015: real time      0.1017
    LRDIAG:  cpu time      0.0327: real time      0.0327
    LRDIIS:  cpu time      1.1893: real time      1.1895
    --------------------------------------------
      LOOP:  cpu time      1.3237: real time      1.3242

  free energy    TOTEN  =       -38.37015084 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1153: real time      0.1979
    LRDIAG:  cpu time      0.0329: real time      0.0329
    LRDIIS:  cpu time      0.7652: real time      0.7653
    --------------------------------------------
      LOOP:  cpu time      0.9134: real time      0.9961

  free energy    TOTEN  =       -30.95962399 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1138: real time      0.2021
    LRDIAG:  cpu time      0.0318: real time      0.0318
    LRDIIS:  cpu time      0.7585: real time      0.7587
    --------------------------------------------
      LOOP:  cpu time      0.9041: real time      0.9926

  free energy    TOTEN  =       -30.93029861 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0438: real time      0.1317
    LRDIIS:  cpu time      0.7872: real time      0.7873
    --------------------------------------------
      LOOP:  cpu time      0.8309: real time      0.9190

  free energy    TOTEN  =       -30.92870993 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0443: real time      0.1326
    LRDIIS:  cpu time      0.8045: real time      0.8046
    --------------------------------------------
      LOOP:  cpu time      0.8488: real time      0.9373

  free energy    TOTEN  =       -30.92866895 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0452: real time      0.1343
    LRDIIS:  cpu time      0.8121: real time      0.8122
    --------------------------------------------
      LOOP:  cpu time      0.8572: real time      0.9464

  free energy    TOTEN  =       -30.92866729 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0504: real time      0.1368
    LRDIIS:  cpu time      0.7595: real time      0.7596
    --------------------------------------------
      LOOP:  cpu time      0.8099: real time      0.8964

  free energy    TOTEN  =       -30.92866720 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1015: real time      0.1017
    LRDIAG:  cpu time      0.0327: real time      0.0327
    LRDIIS:  cpu time      1.1801: real time      1.1803
    --------------------------------------------
      LOOP:  cpu time      1.3143: real time      1.3148

  free energy    TOTEN  =       -38.93258080 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1151: real time      0.2036
    LRDIAG:  cpu time      0.0329: real time      0.0329
    LRDIIS:  cpu time      0.7588: real time      0.7589
    --------------------------------------------
      LOOP:  cpu time      0.9069: real time      0.9956

  free energy    TOTEN  =       -30.95662014 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1137: real time      0.1952
    LRDIAG:  cpu time      0.0318: real time      0.0318
    LRDIIS:  cpu time      0.7523: real time      0.7524
    --------------------------------------------
      LOOP:  cpu time      0.8978: real time      0.9794

  free energy    TOTEN  =       -30.93023672 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0441: real time      0.1251
    LRDIIS:  cpu time      0.7831: real time      0.7832
    --------------------------------------------
      LOOP:  cpu time      0.8272: real time      0.9083

  free energy    TOTEN  =       -30.92870940 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0440: real time      0.1249
    LRDIIS:  cpu time      0.7992: real time      0.7993
    --------------------------------------------
      LOOP:  cpu time      0.8431: real time      0.9241

  free energy    TOTEN  =       -30.92866894 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0436: real time      0.1241
    LRDIIS:  cpu time      0.8014: real time      0.8015
    --------------------------------------------
      LOOP:  cpu time      0.8450: real time      0.9257

  free energy    TOTEN  =       -30.92866729 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0440: real time      0.1261
    LRDIIS:  cpu time      0.7491: real time      0.7492
    --------------------------------------------
      LOOP:  cpu time      0.7932: real time      0.8753

  free energy    TOTEN  =       -30.92866720 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      0.0954: real time      0.1001
    HAMIL1:  cpu time      0.2005: real time      0.2052
    LRDIAG:  cpu time      0.0345: real time      0.0345
    LRDIIS:  cpu time      1.1008: real time      1.1010
    LRDIAG:  cpu time      0.0326: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time      1.4639: real time      1.4740

 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 =        -1.78573452
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78573452 eV

  energy without entropy =       -1.78573452


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


   POT+DIJ:  cpu time      0.0846: real time      0.0846
    HAMIL1:  cpu time      0.1976: real time      0.1976
    LRDIAG:  cpu time      0.0345: real time      0.0345
    LRDIIS:  cpu time      0.7639: real time      0.7640
    LRDIAG:  cpu time      0.0327: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time      1.1133: real time      1.1136

 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 =        -1.81313019
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81313019 eV

  energy without entropy =       -1.81313019


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


   POT+DIJ:  cpu time      0.0847: real time      0.0847
    HAMIL1:  cpu time      0.2012: real time      0.2012
    LRDIAG:  cpu time      0.0389: real time      0.0389
    LRDIIS:  cpu time      0.7689: real time      0.7690
    LRDIAG:  cpu time      0.0318: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time      1.1256: real time      1.1259

 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 =        -1.81335827
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81335827 eV

  energy without entropy =       -1.81335827


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


   POT+DIJ:  cpu time      0.0849: real time      0.0849
    HAMIL1:  cpu time      0.1991: real time      0.1991
    LRDIAG:  cpu time      0.0345: real time      0.0345
    LRDIIS:  cpu time      0.7933: real time      0.7934
    LRDIAG:  cpu time      0.0317: real time      0.0317
    --------------------------------------------
      LOOP:  cpu time      1.1436: real time      1.1440

 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 =        -1.81335971
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81335971 eV

  energy without entropy =       -1.81335971


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


   POT+DIJ:  cpu time      0.0852: real time      0.0852
    HAMIL1:  cpu time      0.1977: real time      0.1977
    LRDIAG:  cpu time      0.0344: real time      0.0344
    LRDIIS:  cpu time      0.7660: real time      0.7662
    LRDIAG:  cpu time      0.0318: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time      1.1153: real time      1.1156

 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 =        -1.81335972
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81335972 eV

  energy without entropy =       -1.81335972


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


 change of polarisation eV/A/(eV/A) component  1 :     3.627    -0.000    -0.000
 dielectric tensor                  component  1 :    17.048    -0.000    -0.000


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


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


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


   POT+DIJ:  cpu time      0.0898: real time      0.0912
    HAMIL1:  cpu time      0.1998: real time      0.1998
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      1.0986: real time      1.0988
    LRDIAG:  cpu time      0.0330: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time      1.4558: real time      1.4578

 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 =        -1.78501173
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78501173 eV

  energy without entropy =       -1.78501173


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


   POT+DIJ:  cpu time      0.0851: real time      0.0851
    HAMIL1:  cpu time      0.1999: real time      0.1999
    LRDIAG:  cpu time      0.0347: real time      0.0348
    LRDIIS:  cpu time      0.7628: real time      0.7629
    LRDIAG:  cpu time      0.0327: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time      1.1153: real time      1.1157

 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 =        -1.81313041
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81313041 eV

  energy without entropy =       -1.81313041


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


   POT+DIJ:  cpu time      0.0846: real time      0.0846
    HAMIL1:  cpu time      0.1999: real time      0.1999
    LRDIAG:  cpu time      0.0344: real time      0.0344
    LRDIIS:  cpu time      0.7596: real time      0.7597
    LRDIAG:  cpu time      0.0318: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time      1.1105: real time      1.1108

 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 =        -1.81335850
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81335850 eV

  energy without entropy =       -1.81335850


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


   POT+DIJ:  cpu time      0.0860: real time      0.0861
    HAMIL1:  cpu time      0.1998: real time      0.1998
    LRDIAG:  cpu time      0.0344: real time      0.0344
    LRDIIS:  cpu time      0.8013: real time      0.8117
    LRDIAG:  cpu time      0.0318: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time      1.1535: real time      1.1640

 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 =        -1.81335992
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81335992 eV

  energy without entropy =       -1.81335992


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


   POT+DIJ:  cpu time      0.0846: real time      0.0847
    HAMIL1:  cpu time      0.2000: real time      0.2000
    LRDIAG:  cpu time      0.0345: real time      0.0345
    LRDIIS:  cpu time      0.7632: real time      0.7654
    LRDIAG:  cpu time      0.0319: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time      1.1144: real time      1.1168

 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 =        -1.81335994
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81335994 eV

  energy without entropy =       -1.81335994


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


 change of polarisation eV/A/(eV/A) component  2 :    -0.000     3.627     0.000
 dielectric tensor                  component  2 :    -0.000    17.048     0.000


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


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


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


   POT+DIJ:  cpu time      0.0890: real time      0.0890
    HAMIL1:  cpu time      0.1998: real time      0.1998
    LRDIAG:  cpu time      0.0345: real time      0.0345
    LRDIIS:  cpu time      1.1030: real time      1.1033
    LRDIAG:  cpu time      0.0327: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time      1.4591: real time      1.4596

 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 =        -1.78802559
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78802559 eV

  energy without entropy =       -1.78802559


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


   POT+DIJ:  cpu time      0.0839: real time      0.0840
    HAMIL1:  cpu time      0.2001: real time      0.2002
    LRDIAG:  cpu time      0.0345: real time      0.0345
    LRDIIS:  cpu time      0.7630: real time      0.7631
    LRDIAG:  cpu time      0.0327: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time      1.1143: real time      1.1147

 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 =        -1.81313805
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81313805 eV

  energy without entropy =       -1.81313805


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


   POT+DIJ:  cpu time      0.0857: real time      0.0857
    HAMIL1:  cpu time      0.1996: real time      0.1997
    LRDIAG:  cpu time      0.0345: real time      0.0345
    LRDIIS:  cpu time      0.7614: real time      0.7615
    LRDIAG:  cpu time      0.0318: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time      1.1132: real time      1.1135

 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 =        -1.81335836
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81335836 eV

  energy without entropy =       -1.81335836


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


   POT+DIJ:  cpu time      0.0861: real time      0.0862
    HAMIL1:  cpu time      0.1998: real time      0.1999
    LRDIAG:  cpu time      0.0344: real time      0.0344
    LRDIIS:  cpu time      0.7931: real time      0.7933
    LRDIAG:  cpu time      0.0317: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time      1.1454: real time      1.1458

 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 =        -1.81335975
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81335975 eV

  energy without entropy =       -1.81335975


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


   POT+DIJ:  cpu time      0.0845: real time      0.0845
    HAMIL1:  cpu time      0.1996: real time      0.1997
    LRDIAG:  cpu time      0.0382: real time      0.0382
    LRDIIS:  cpu time      0.7794: real time      0.7795
    LRDIAG:  cpu time      0.0348: real time      0.0348
    --------------------------------------------
      LOOP:  cpu time      1.1366: real time      1.1369

 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 =        -1.81335976
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81335976 eV

  energy without entropy =       -1.81335976


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


 change of polarisation eV/A/(eV/A) component  3 :    -0.000     0.000     3.627
 dielectric tensor                  component  3 :    -0.000     0.000    17.048


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




 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
          17.048475    -0.000001    -0.000001
          -0.000001    17.048477     0.000001
          -0.000001     0.000001    17.048476
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1


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


   POT+DIJ:  cpu time      0.0905: real time      0.0905
    HAMIL1:  cpu time      0.2003: real time      0.2003
    LRDIAG:  cpu time      0.0343: real time      0.0343
    LRDIIS:  cpu time      1.0958: real time      1.0960
    LRDIAG:  cpu time      0.0328: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time      1.4538: real time      1.4543

 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 =        -1.78573452
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78573452 eV

  energy without entropy =       -1.78573452


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


   POT+DIJ:  cpu time      0.0847: real time      0.0847
    HAMIL1:  cpu time      0.1993: real time      0.1994
    LRDIAG:  cpu time      0.0344: real time      0.0344
    LRDIIS:  cpu time      0.7599: real time      0.7600
    LRDIAG:  cpu time      0.0328: real time      0.0328
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1569: real time      1.1573

 Broyden mixing:
  rms(total) = 0.17037E+00    rms(broyden)= 0.17037E+00
  rms(prec ) = 0.52187E+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 =        -1.81313019
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81313019 eV

  energy without entropy =       -1.81313019


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


   POT+DIJ:  cpu time      0.0839: real time      0.0839
    HAMIL1:  cpu time      0.1987: real time      0.1987
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.7511: real time      0.7512
    LRDIAG:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1457: real time      1.1460

 Broyden mixing:
  rms(total) = 0.96932E-01    rms(broyden)= 0.96932E-01
  rms(prec ) = 0.28585E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2286
  2.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03362604
  -V(xc)+E(xc)   XCENC  =         0.00028377
  PAW double counting   =         0.09994132       -0.09870298
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74495904
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77706297 eV

  energy without entropy =       -1.77706297


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


   POT+DIJ:  cpu time      0.0853: real time      0.0853
    HAMIL1:  cpu time      0.1990: real time      0.1990
    LRDIAG:  cpu time      0.0344: real time      0.0344
    LRDIIS:  cpu time      0.7533: real time      0.7535
    LRDIAG:  cpu time      0.0318: real time      0.0318
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1495: real time      1.1498

 Broyden mixing:
  rms(total) = 0.18126E-01    rms(broyden)= 0.18126E-01
  rms(prec ) = 0.49136E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2169
  1.9737  2.4600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15833930
  -V(xc)+E(xc)   XCENC  =         0.00141839
  PAW double counting   =         0.42489081       -0.41836269
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.68939840
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83979120 eV

  energy without entropy =       -1.83979120


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


   POT+DIJ:  cpu time      0.0847: real time      0.0847
    HAMIL1:  cpu time      0.1994: real time      0.1994
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.7528: real time      0.7529
    LRDIAG:  cpu time      0.0318: real time      0.0318
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1489: real time      1.1492

 Broyden mixing:
  rms(total) = 0.41909E-02    rms(broyden)= 0.41909E-02
  rms(prec ) = 0.67654E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4543
  2.7738  2.7738  1.8154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17937220
  -V(xc)+E(xc)   XCENC  =         0.00171489
  PAW double counting   =         0.40197118       -0.39392049
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69343064
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86303727 eV

  energy without entropy =       -1.86303727


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


   POT+DIJ:  cpu time      0.0853: real time      0.0853
    HAMIL1:  cpu time      0.1986: real time      0.1986
    LRDIAG:  cpu time      0.0345: real time      0.0346
    LRDIIS:  cpu time      0.7939: real time      0.7941
    LRDIAG:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1899: real time      1.1903

 Broyden mixing:
  rms(total) = 0.17033E-02    rms(broyden)= 0.17033E-02
  rms(prec ) = 0.28973E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0434
  0.9538  2.9636  2.4631  1.7931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17990503
  -V(xc)+E(xc)   XCENC  =         0.00172613
  PAW double counting   =         0.37002173       -0.36212005
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69425267
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86452988 eV

  energy without entropy =       -1.86452988


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


   POT+DIJ:  cpu time      0.0848: real time      0.0848
    HAMIL1:  cpu time      0.1986: real time      0.1986
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.7606: real time      0.7607
    LRDIAG:  cpu time      0.0319: real time      0.0320
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1561: real time      1.1565

 Broyden mixing:
  rms(total) = 0.22104E-03    rms(broyden)= 0.22104E-03
  rms(prec ) = 0.25728E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0042
  2.8722  1.0462  2.3923  1.9896  1.7209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18021385
  -V(xc)+E(xc)   XCENC  =         0.00173524
  PAW double counting   =         0.34922077       -0.34141175
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69502212
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86569171 eV

  energy without entropy =       -1.86569171


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


   POT+DIJ:  cpu time      0.0843: real time      0.0843
    HAMIL1:  cpu time      0.1974: real time      0.1974
    LRDIAG:  cpu time      0.0344: real time      0.0344
    LRDIIS:  cpu time      0.8368: real time      0.8369
    LRDIAG:  cpu time      0.0318: real time      0.0318
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2302: real time      1.2306

 Broyden mixing:
  rms(total) = 0.75201E-04    rms(broyden)= 0.75201E-04
  rms(prec ) = 0.13953E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9668
  3.1210  2.5472  2.3315  1.8080  0.9966  0.9966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18024829
  -V(xc)+E(xc)   XCENC  =         0.00173539
  PAW double counting   =         0.35185102       -0.34402575
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69499503
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86568265 eV

  energy without entropy =       -1.86568265


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


   POT+DIJ:  cpu time      0.0834: real time      0.0834
    HAMIL1:  cpu time      0.1975: real time      0.1975
    LRDIAG:  cpu time      0.0345: real time      0.0345
    LRDIIS:  cpu time      0.7723: real time      0.7724
    LRDIAG:  cpu time      0.0317: real time      0.0317
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1650: real time      1.1654

 Broyden mixing:
  rms(total) = 0.71510E-05    rms(broyden)= 0.71510E-05
  rms(prec ) = 0.12483E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0077
  3.1345  0.9943  0.9943  2.6869  2.5142  1.8116  1.9184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18022412
  -V(xc)+E(xc)   XCENC  =         0.00173548
  PAW double counting   =         0.35111654       -0.34329418
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69504185
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86570813 eV

  energy without entropy =       -1.86570813


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


   POT+DIJ:  cpu time      0.0834: real time      0.0834
    HAMIL1:  cpu time      0.1973: real time      0.1974
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.6263: real time      0.6264
    LRDIAG:  cpu time      0.0317: real time      0.0317
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0190: real time      1.0193

 Broyden mixing:
  rms(total) = 0.56929E-05    rms(broyden)= 0.56929E-05
  rms(prec ) = 0.60693E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9188
  3.1029  2.5931  2.4788  2.3375  1.8039  0.9708  1.0316  1.0316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18022658
  -V(xc)+E(xc)   XCENC  =         0.00173551
  PAW double counting   =         0.35111885       -0.34329543
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69504180
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86570946 eV

  energy without entropy =       -1.86570946


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


   POT+DIJ:  cpu time      0.0836: real time      0.0836
    HAMIL1:  cpu time      0.2005: real time      0.2005
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.4620: real time      0.4621
    LRDIAG:  cpu time      0.0317: real time      0.0317
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.8581: real time      0.8584

 Broyden mixing:
  rms(total) = 0.60986E-06    rms(broyden)= 0.60986E-06
  rms(prec ) = 0.75115E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9067
  3.1416  2.7169  2.4874  2.4874  1.7993  1.5309  1.0074  1.0074  0.9819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18022507
  -V(xc)+E(xc)   XCENC  =         0.00173549
  PAW double counting   =         0.35105860       -0.34323552
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69504183
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86570833 eV

  energy without entropy =       -1.86570833


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


 change of polarisation eV/A/(eV/A) component  1 :     3.483    -0.000    -0.000
 dielectric tensor                  component  1 :    16.412    -0.000    -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0013
    FORNL :  cpu time      0.0202: real time      0.0213
    STRESS:  cpu time      0.2823: real time      0.2823
    FORCOR:  cpu time      0.0191: real time      0.0191
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.2823: real time      0.2824
    FORCOR:  cpu time      0.0190: real time      0.0190
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.1790: real time      0.1790

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.00145  0.00544  0.00680           ( -0.00000  0.00001  0.00001)
     0.00544 -0.00208  0.00512           (  0.00001 -0.00000  0.00000)
     0.00680  0.00512  0.00281           (  0.00001  0.00000  0.00001)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00057  0.00213  0.00266
     0.00213 -0.00081  0.00201
     0.00266  0.00201  0.00110


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.00000      0.00000      0.00000    -0.33662 -0.00172 -0.00121 (  0.22860  4.00000)
      1.36723      1.36723      1.36723    -0.33430  0.00172  0.00121 (  0.22860  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.67091  0.00000  0.00000




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


 Linear response to external field, progress :
  Direction:   2


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


   POT+DIJ:  cpu time      0.0906: real time      0.0907
    HAMIL1:  cpu time      0.2023: real time      0.2024
    LRDIAG:  cpu time      0.0349: real time      0.0349
    LRDIIS:  cpu time      1.1204: real time      1.1224
    LRDIAG:  cpu time      0.0328: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time      1.4812: real time      1.4835

 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 =        -1.78501173
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78501173 eV

  energy without entropy =       -1.78501173


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


   POT+DIJ:  cpu time      0.0847: real time      0.0847
    HAMIL1:  cpu time      0.1994: real time      0.1995
    LRDIAG:  cpu time      0.0347: real time      0.0347
    LRDIIS:  cpu time      0.7601: real time      0.7602
    LRDIAG:  cpu time      0.0327: real time      0.0327
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1570: real time      1.1573

 Broyden mixing:
  rms(total) = 0.17037E+00    rms(broyden)= 0.17037E+00
  rms(prec ) = 0.52187E+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 =        -1.81313041
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81313041 eV

  energy without entropy =       -1.81313041


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


   POT+DIJ:  cpu time      0.0835: real time      0.0835
    HAMIL1:  cpu time      0.1969: real time      0.1969
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.7532: real time      0.7534
    LRDIAG:  cpu time      0.0318: real time      0.0318
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1452: real time      1.1456

 Broyden mixing:
  rms(total) = 0.96931E-01    rms(broyden)= 0.96931E-01
  rms(prec ) = 0.28585E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2286
  2.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03362613
  -V(xc)+E(xc)   XCENC  =         0.00028377
  PAW double counting   =         0.09994696       -0.09870863
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74495935
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77706337 eV

  energy without entropy =       -1.77706337


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


   POT+DIJ:  cpu time      0.0836: real time      0.0836
    HAMIL1:  cpu time      0.1966: real time      0.1967
    LRDIAG:  cpu time      0.0344: real time      0.0344
    LRDIIS:  cpu time      0.7536: real time      0.7537
    LRDIAG:  cpu time      0.0320: real time      0.0320
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1455: real time      1.1458

 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=   2.2169
  1.9735  2.4603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15833650
  -V(xc)+E(xc)   XCENC  =         0.00141836
  PAW double counting   =         0.42486870       -0.41834062
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.68940019
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83979026 eV

  energy without entropy =       -1.83979026


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


   POT+DIJ:  cpu time      0.0836: real time      0.0836
    HAMIL1:  cpu time      0.1992: real time      0.1993
    LRDIAG:  cpu time      0.0348: real time      0.0348
    LRDIIS:  cpu time      0.7683: real time      0.7684
    LRDIAG:  cpu time      0.0321: real time      0.0321
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1636: real time      1.1640

 Broyden mixing:
  rms(total) = 0.41912E-02    rms(broyden)= 0.41912E-02
  rms(prec ) = 0.67657E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4550
  2.7749  2.7749  1.8151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17937255
  -V(xc)+E(xc)   XCENC  =         0.00171489
  PAW double counting   =         0.40195080       -0.39390007
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69343016
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86303710 eV

  energy without entropy =       -1.86303710


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


   POT+DIJ:  cpu time      0.0839: real time      0.0839
    HAMIL1:  cpu time      0.2010: real time      0.2010
    LRDIAG:  cpu time      0.0348: real time      0.0348
    LRDIIS:  cpu time      0.8108: real time      0.8109
    LRDIAG:  cpu time      0.0320: real time      0.0320
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2080: real time      1.2083

 Broyden mixing:
  rms(total) = 0.17018E-02    rms(broyden)= 0.17018E-02
  rms(prec ) = 0.28967E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0431
  0.9523  2.9640  2.4630  1.7932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17990437
  -V(xc)+E(xc)   XCENC  =         0.00172612
  PAW double counting   =         0.37001706       -0.36211537
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69425303
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86452958 eV

  energy without entropy =       -1.86452958


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


   POT+DIJ:  cpu time      0.0842: real time      0.0843
    HAMIL1:  cpu time      0.2001: real time      0.2001
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.7746: real time      0.7747
    LRDIAG:  cpu time      0.0321: real time      0.0321
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1712: real time      1.1715

 Broyden mixing:
  rms(total) = 0.21930E-03    rms(broyden)= 0.21930E-03
  rms(prec ) = 0.25610E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0054
  2.8743  1.0442  2.3952  1.9911  1.7224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18021437
  -V(xc)+E(xc)   XCENC  =         0.00173524
  PAW double counting   =         0.34925079       -0.34144168
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69502204
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86569205 eV

  energy without entropy =       -1.86569205


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


   POT+DIJ:  cpu time      0.0844: real time      0.0844
    HAMIL1:  cpu time      0.1998: real time      0.1999
    LRDIAG:  cpu time      0.0347: real time      0.0347
    LRDIIS:  cpu time      0.8497: real time      0.8523
    LRDIAG:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2459: real time      1.2487

 Broyden mixing:
  rms(total) = 0.74787E-04    rms(broyden)= 0.74787E-04
  rms(prec ) = 0.13853E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9672
  3.1216  2.5478  2.3320  1.8080  0.9970  0.9970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18024773
  -V(xc)+E(xc)   XCENC  =         0.00173539
  PAW double counting   =         0.35185101       -0.34402580
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69499567
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86568280 eV

  energy without entropy =       -1.86568280


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


   POT+DIJ:  cpu time      0.0835: real time      0.0835
    HAMIL1:  cpu time      0.1973: real time      0.1976
    LRDIAG:  cpu time      0.0345: real time      0.0345
    LRDIIS:  cpu time      0.7663: real time      0.7664
    LRDIAG:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1589: real time      1.1595

 Broyden mixing:
  rms(total) = 0.71903E-05    rms(broyden)= 0.71903E-05
  rms(prec ) = 0.12583E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0096
  3.1348  0.9943  0.9943  2.6833  2.5173  1.8102  1.9330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18022406
  -V(xc)+E(xc)   XCENC  =         0.00173548
  PAW double counting   =         0.35111530       -0.34329297
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69504213
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86570838 eV

  energy without entropy =       -1.86570838


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


   POT+DIJ:  cpu time      0.0841: real time      0.0841
    HAMIL1:  cpu time      0.1968: real time      0.1969
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.6328: real time      0.6329
    LRDIAG:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0259: real time      1.0262

 Broyden mixing:
  rms(total) = 0.55525E-05    rms(broyden)= 0.55525E-05
  rms(prec ) = 0.59480E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9186
  3.1028  2.5942  2.4750  2.3352  1.8039  0.9723  1.0328  1.0328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18022661
  -V(xc)+E(xc)   XCENC  =         0.00173551
  PAW double counting   =         0.35111712       -0.34329370
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69504204
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86570972 eV

  energy without entropy =       -1.86570972


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


   POT+DIJ:  cpu time      0.0834: real time      0.0834
    HAMIL1:  cpu time      0.1972: real time      0.1972
    LRDIAG:  cpu time      0.0345: real time      0.0345
    LRDIIS:  cpu time      0.4567: real time      0.4568
    LRDIAG:  cpu time      0.0424: real time      0.0424
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.8615: real time      0.8618

 Broyden mixing:
  rms(total) = 0.60613E-06    rms(broyden)= 0.60613E-06
  rms(prec ) = 0.74869E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9082
  3.1423  2.7165  2.4870  2.4870  1.7991  1.5445  1.0079  1.0079  0.9816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18022508
  -V(xc)+E(xc)   XCENC  =         0.00173549
  PAW double counting   =         0.35105864       -0.34323555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69504204
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86570855 eV

  energy without entropy =       -1.86570855


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


 change of polarisation eV/A/(eV/A) component  2 :    -0.000     3.483     0.000
 dielectric tensor                  component  2 :    -0.000    16.412     0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0232: real time      0.0232
    STRESS:  cpu time      0.2813: real time      0.2813
    FORCOR:  cpu time      0.0191: real time      0.0191
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.2819: real time      0.2819
    FORCOR:  cpu time      0.0191: real time      0.0191
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORNLD:  cpu time      0.1786: real time      0.1787

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
    -0.00057  0.00588  0.00512           ( -0.00000  0.00000  0.00000)
     0.00588 -0.00160  0.00648           (  0.00000 -0.00000  0.00001)
     0.00512  0.00648  0.00129           (  0.00000  0.00001  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00022  0.00230  0.00201
     0.00230 -0.00063  0.00254
     0.00201  0.00254  0.00051


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.00000      0.00000      0.00000    -0.00163 -0.33662 -0.00131 (  0.22860  4.00000)
      1.36723      1.36723      1.36723     0.00164 -0.33430  0.00131 (  0.22860  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000 -0.67091  0.00000




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


 Linear response to external field, progress :
  Direction:   3


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


   POT+DIJ:  cpu time      0.0898: real time      0.0898
    HAMIL1:  cpu time      0.1982: real time      0.1982
    LRDIAG:  cpu time      0.0347: real time      0.0347
    LRDIIS:  cpu time      1.1056: real time      1.1073
    LRDIAG:  cpu time      0.0329: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time      1.4613: real time      1.4633

 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 =        -1.78802559
  ---------------------------------------------------
  free energy    TOTEN  =        -1.78802559 eV

  energy without entropy =       -1.78802559


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


   POT+DIJ:  cpu time      0.0845: real time      0.0845
    HAMIL1:  cpu time      0.1975: real time      0.1976
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.7592: real time      0.7593
    LRDIAG:  cpu time      0.0328: real time      0.0328
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1543: real time      1.1546

 Broyden mixing:
  rms(total) = 0.17038E+00    rms(broyden)= 0.17038E+00
  rms(prec ) = 0.52187E+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 =        -1.81313805
  ---------------------------------------------------
  free energy    TOTEN  =        -1.81313805 eV

  energy without entropy =       -1.81313805


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


   POT+DIJ:  cpu time      0.0833: real time      0.0833
    HAMIL1:  cpu time      0.1974: real time      0.1974
    LRDIAG:  cpu time      0.0347: real time      0.0347
    LRDIIS:  cpu time      0.7579: real time      0.7580
    LRDIAG:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1508: real time      1.1512

 Broyden mixing:
  rms(total) = 0.96930E-01    rms(broyden)= 0.96930E-01
  rms(prec ) = 0.28584E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2285
  2.2285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.03362609
  -V(xc)+E(xc)   XCENC  =         0.00028377
  PAW double counting   =         0.09997404       -0.09873568
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.74495866
  ---------------------------------------------------
  free energy    TOTEN  =        -1.77706262 eV

  energy without entropy =       -1.77706262


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


   POT+DIJ:  cpu time      0.0837: real time      0.0837
    HAMIL1:  cpu time      0.1973: real time      0.1973
    LRDIAG:  cpu time      0.0348: real time      0.0348
    LRDIIS:  cpu time      0.7573: real time      0.7574
    LRDIAG:  cpu time      0.0319: real time      0.0320
    MIXING:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1506: real time      1.1509

 Broyden mixing:
  rms(total) = 0.18128E-01    rms(broyden)= 0.18128E-01
  rms(prec ) = 0.49139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2169
  1.9731  2.4607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.15833229
  -V(xc)+E(xc)   XCENC  =         0.00141832
  PAW double counting   =         0.42488201       -0.41835407
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.68940095
  ---------------------------------------------------
  free energy    TOTEN  =        -1.83978698 eV

  energy without entropy =       -1.83978698


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


   POT+DIJ:  cpu time      0.0833: real time      0.0833
    HAMIL1:  cpu time      0.1970: real time      0.1971
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.7536: real time      0.7552
    LRDIAG:  cpu time      0.0318: real time      0.0318
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1459: real time      1.1477

 Broyden mixing:
  rms(total) = 0.41917E-02    rms(broyden)= 0.41917E-02
  rms(prec ) = 0.67661E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4557
  2.7765  2.7765  1.8141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17937210
  -V(xc)+E(xc)   XCENC  =         0.00171487
  PAW double counting   =         0.40196459       -0.39391388
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69342914
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86303567 eV

  energy without entropy =       -1.86303567


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


   POT+DIJ:  cpu time      0.0834: real time      0.0834
    HAMIL1:  cpu time      0.1974: real time      0.1974
    LRDIAG:  cpu time      0.0347: real time      0.0347
    LRDIIS:  cpu time      0.7960: real time      0.7961
    LRDIAG:  cpu time      0.0320: real time      0.0320
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1891: real time      1.1894

 Broyden mixing:
  rms(total) = 0.17031E-02    rms(broyden)= 0.17031E-02
  rms(prec ) = 0.28976E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0435
  0.9524  2.9649  2.4633  1.7933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.17990490
  -V(xc)+E(xc)   XCENC  =         0.00172613
  PAW double counting   =         0.37002695       -0.36212507
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69425343
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86453032 eV

  energy without entropy =       -1.86453032


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


   POT+DIJ:  cpu time      0.0835: real time      0.0835
    HAMIL1:  cpu time      0.1975: real time      0.1975
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.7662: real time      0.7664
    LRDIAG:  cpu time      0.0318: real time      0.0318
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1592: real time      1.1595

 Broyden mixing:
  rms(total) = 0.22036E-03    rms(broyden)= 0.22036E-03
  rms(prec ) = 0.25677E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0046
  2.8758  1.0460  2.3963  1.9850  1.7199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18021434
  -V(xc)+E(xc)   XCENC  =         0.00173524
  PAW double counting   =         0.34923783       -0.34142876
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69502190
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86569193 eV

  energy without entropy =       -1.86569193


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


   POT+DIJ:  cpu time      0.0834: real time      0.0834
    HAMIL1:  cpu time      0.1976: real time      0.1976
    LRDIAG:  cpu time      0.0345: real time      0.0345
    LRDIIS:  cpu time      0.8344: real time      0.8346
    LRDIAG:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2276: real time      1.2279

 Broyden mixing:
  rms(total) = 0.75006E-04    rms(broyden)= 0.75006E-04
  rms(prec ) = 0.13858E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9675
  3.1213  2.5485  2.3330  1.8080  0.9970  0.9970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18024792
  -V(xc)+E(xc)   XCENC  =         0.00173539
  PAW double counting   =         0.35185349       -0.34402823
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69499546
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86568273 eV

  energy without entropy =       -1.86568273


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


   POT+DIJ:  cpu time      0.0849: real time      0.0849
    HAMIL1:  cpu time      0.1978: real time      0.1978
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.7731: real time      0.7732
    LRDIAG:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1680: real time      1.1683

 Broyden mixing:
  rms(total) = 0.72572E-05    rms(broyden)= 0.72572E-05
  rms(prec ) = 0.12618E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0096
  3.1346  0.9943  0.9943  2.6847  2.5167  1.8102  1.9326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18022412
  -V(xc)+E(xc)   XCENC  =         0.00173548
  PAW double counting   =         0.35111780       -0.34329546
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69504190
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86570820 eV

  energy without entropy =       -1.86570820


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


   POT+DIJ:  cpu time      0.0849: real time      0.0849
    HAMIL1:  cpu time      0.1986: real time      0.1987
    LRDIAG:  cpu time      0.0348: real time      0.0348
    LRDIIS:  cpu time      0.6346: real time      0.6347
    LRDIAG:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0013: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0304: real time      1.0307

 Broyden mixing:
  rms(total) = 0.55878E-05    rms(broyden)= 0.55878E-05
  rms(prec ) = 0.59763E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9184
  3.1027  2.5942  2.4788  2.3328  1.8038  0.9709  1.0320  1.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18022663
  -V(xc)+E(xc)   XCENC  =         0.00173551
  PAW double counting   =         0.35111766       -0.34329424
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69504185
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86570955 eV

  energy without entropy =       -1.86570955


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


   POT+DIJ:  cpu time      0.0850: real time      0.0851
    HAMIL1:  cpu time      0.1976: real time      0.1976
    LRDIAG:  cpu time      0.0346: real time      0.0346
    LRDIIS:  cpu time      0.4623: real time      0.4624
    LRDIAG:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.8572: real time      0.8574

 Broyden mixing:
  rms(total) = 0.60597E-06    rms(broyden)= 0.60597E-06
  rms(prec ) = 0.74513E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9086
  3.1419  2.7177  2.4873  2.4873  1.7991  1.5464  1.0080  1.0080  0.9815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.18022510
  -V(xc)+E(xc)   XCENC  =         0.00173549
  PAW double counting   =         0.35105872       -0.34323563
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -1.69504187
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86570839 eV

  energy without entropy =       -1.86570839


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


 change of polarisation eV/A/(eV/A) component  3 :    -0.000     0.000     3.483
 dielectric tensor                  component  3 :    -0.000     0.000    16.412


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.2813: real time      0.2814
    FORCOR:  cpu time      0.0190: real time      0.0190
    OFIELD:  cpu time      0.0001: real time      0.0001
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.0192: real time      0.0192
    STRESS:  cpu time      0.2900: real time      0.2900
    FORCOR:  cpu time      0.0222: real time      0.0222
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.1824: real time      0.1825

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
     0.00095  0.00698  0.00454           (  0.00000  0.00000  0.00000)
     0.00698  0.00250  0.00486           (  0.00000  0.00000  0.00000)
     0.00454  0.00486 -0.00506           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.00037  0.00273  0.00178
     0.00273  0.00098  0.00190
     0.00178  0.00190 -0.00198


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      0.00000      0.00000      0.00000    -0.00120 -0.00114 -0.33721 (  0.22860  4.00000)
      1.36723      1.36723      1.36723     0.00120  0.00114 -0.33371 (  0.22860  4.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000  0.00000 -0.67092




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.411539    -0.000000    -0.000000
          -0.000000    16.411541     0.000002
          -0.000000     0.000002    16.411540
 ------------------------------------------------------



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




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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
          16.411539    -0.000000    -0.000000
          -0.000000    16.411541     0.000002
          -0.000000     0.000002    16.411540
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00145    -0.00208     0.00281     0.00544     0.00512     0.00680
  y    -0.00057    -0.00160     0.00129     0.00588     0.00648     0.00512
  z     0.00095     0.00250    -0.00506     0.00698     0.00486     0.00454

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00057    -0.00081     0.00110     0.00213     0.00201     0.00266
  y    -0.00022    -0.00063     0.00051     0.00230     0.00254     0.00201
  z     0.00037     0.00098    -0.00198     0.00273     0.00190     0.00178
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -0.00116    -0.00172    -0.00121
    2    -0.00163    -0.00116    -0.00131
    3    -0.00120    -0.00114    -0.00175
 ion    2
    1     0.00116     0.00172     0.00121
    2     0.00163     0.00116     0.00131
    3     0.00120     0.00114     0.00175


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


     LOOP+:  cpu time     92.2425: real time     94.7133
    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):       92.606
                            User time (sec):       92.059
                          System time (sec):        0.546
                         Elapsed time (sec):      100.655
  
                   Maximum memory used (kb):      240168.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       133624
                          Major page faults:          274
                 Voluntary context switches:         2067
