 vasp.6.6.1 17Jul2026 (build Oct 13 2026 06:15:48) complex                      
  
 executed on             LinuxIFC date 2026.10.30  22:32:28
 running    1 mpi-ranks, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = zns-response
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = 8
   NSW = 1
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   LORBIT = 11
   NBANDS = 24
   LH5 = .TRUE.
   LEPSILON = .TRUE.
   LRPA = .FALSE.
   NPAR = 1

 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE S 06Sep2000                   
   SHA256 =  0fc7481fb0695f01bdc6462160264c5c84044ae9ec85a907d398b887a2bc3132 S/POTCAR              
   COPYR  = (c) Copyright 06Sep2000 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 =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  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
 
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   SHA256 =  501fddbd8274dd8e9725d4f3de27861d7f1e553a7e18441bc79fed8f346e7f23 Zn/POTCAR             
   COPYR  = (c) Copyright 06Sep2000 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 =Zn: d10 p2                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  1748.8345 eV,  128.5357 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Zn 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)                               
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                                          
   RCLOC  =    1.828    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  575.892                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.347    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.324    radius for radial grids                                                     
   RDEPT  =    1.788    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -9524.6913   2.0000                                                             
     2  0  0.50     -1158.1882   2.0000                                                             
     2  1  1.50     -1003.8506   6.0000                                                             
     3  0  0.50      -129.2194   2.0000                                                             
     3  1  1.50       -83.3890   6.0000                                                             
     3  2  2.50       -10.1410  10.0000                                                             
     4  0  0.50        -5.9785   2.0000                                                             
     4  1  0.50        -4.0817   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2    -10.1410010     23  2.300                                                                 
     2    -11.5015836     23  2.300                                                                 
     0     -5.9785163     23  2.300                                                                 
     0      1.1858015     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1     13.2444212     23  2.300                                                                 
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
  PAW_PBE S 06Sep2000                   :
 energy of atom  1       EATOM= -276.8230
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE Zn 06Sep2000                  :
 energy of atom  2       EATOM=-1748.8345
 kinetic energy error for atom=    0.0027 (will be added to EATOM!!)
 
 
 POSCAR: S  Zn
  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  0.250  0.250  0.250-   2 2.36   2 2.36   2 2.36   2 2.36
   2  0.000  0.000  0.000-   1 2.36   1 2.36   1 2.36   1 2.36
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      40.4697

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.725000000  2.725000000    -0.183486239  0.183486239  0.183486239
     2.725000000  0.000000000  2.725000000     0.183486239 -0.183486239  0.183486239
     2.725000000  2.725000000  0.000000000     0.183486239  0.183486239 -0.183486239

  length of vectors
     3.853731957  3.853731957  3.853731957     0.317807488  0.317807488  0.317807488

  position of ions in fractional coordinates (direct lattice)
     0.250000000  0.250000000  0.250000000
     0.000000000  0.000000000  0.000000000

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

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

 
 
 KPOINTS: Small response tutorial mesh; not a conv

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    4    4    4

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.045871560  0.045871560  0.045871560     0.250000000  0.000000000  0.000000000
     0.045871560 -0.045871560  0.045871560     0.000000000  0.250000000 -0.000000000
     0.045871560  0.045871560 -0.045871560    -0.000000000 -0.000000000  0.250000000

  Length of vectors
     0.079451872  0.079451872  0.079451872

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.250000  0.250000  0.000000      6.000000
  0.500000  0.250000  0.000000     24.000000
 -0.250000  0.250000  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
 -0.250000  0.500000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.045872  0.045872  0.045872      8.000000
 -0.091743  0.091743  0.091743      4.000000
  0.000000  0.000000  0.091743      6.000000
 -0.045872  0.045872  0.137615     24.000000
  0.091743 -0.091743  0.000000     12.000000
  0.000000  0.000000  0.183486      3.000000
  0.183486 -0.091743  0.000000      6.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     64 k-points in 1st BZ
 the following     64 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.01562500   1 t-inv F
  0.250000  0.000000  0.000000    0.01562500   2 t-inv F
  0.500000  0.000000  0.000000    0.01562500   3 t-inv F
  0.250000  0.250000  0.000000    0.01562500   4 t-inv F
  0.500000  0.250000  0.000000    0.01562500   5 t-inv F
 -0.250000  0.250000  0.000000    0.01562500   6 t-inv F
  0.500000  0.500000  0.000000    0.01562500   7 t-inv F
 -0.250000  0.500000  0.250000    0.01562500   8 t-inv F
  0.000000  0.250000  0.000000    0.01562500   2 t-inv F
  0.000000  0.000000  0.250000    0.01562500   2 t-inv F
 -0.250000 -0.250000 -0.250000    0.01562500   2 t-inv F
  0.000000  0.500000  0.000000    0.01562500   3 t-inv F
  0.000000  0.000000  0.500000    0.01562500   3 t-inv F
 -0.500000 -0.500000 -0.500000    0.01562500   3 t-inv F
  0.000000  0.250000  0.250000    0.01562500   4 t-inv F
  0.250000  0.000000  0.250000    0.01562500   4 t-inv F
 -0.250000 -0.250000 -0.000000    0.01562500   4 t-inv F
 -0.250000  0.000000 -0.250000    0.01562500   4 t-inv F
 -0.000000 -0.250000 -0.250000    0.01562500   4 t-inv F
  0.000000  0.500000  0.250000    0.01562500   5 t-inv F
  0.250000  0.000000  0.500000    0.01562500   5 t-inv F
 -0.250000 -0.250000  0.250000    0.01562500   5 t-inv F
 -0.500000 -0.250000 -0.500000    0.01562500   5 t-inv F
  0.250000  0.500000 -0.000000    0.01562500   5 t-inv F
  0.250000 -0.250000 -0.250000    0.01562500   5 t-inv F
 -0.500000 -0.500000 -0.250000    0.01562500   5 t-inv F
 -0.000000  0.250000  0.500000    0.01562500   5 t-inv F
 -0.250000  0.250000 -0.250000    0.01562500   5 t-inv F
 -0.250000 -0.500000 -0.500000    0.01562500   5 t-inv F
  0.500000 -0.000000  0.250000    0.01562500   5 t-inv F
  0.000000 -0.250000  0.250000    0.01562500   6 t-inv F
  0.250000  0.000000 -0.250000    0.01562500   6 t-inv F
 -0.250000 -0.250000 -0.500000    0.01562500   6 t-inv F
  0.250000  0.500000  0.250000    0.01562500   6 t-inv F
  0.250000 -0.250000 -0.000000    0.01562500   6 t-inv F
 -0.500000 -0.250000 -0.250000    0.01562500   6 t-inv F
  0.250000  0.250000  0.500000    0.01562500   6 t-inv F
 -0.000000  0.250000 -0.250000    0.01562500   6 t-inv F
 -0.250000 -0.500000 -0.250000    0.01562500   6 t-inv F
  0.500000  0.250000  0.250000    0.01562500   6 t-inv F
 -0.250000 -0.000000  0.250000    0.01562500   6 t-inv F
  0.000000  0.500000  0.500000    0.01562500   7 t-inv F
  0.500000  0.000000  0.500000    0.01562500   7 t-inv F
  0.250000 -0.250000  0.500000    0.01562500   8 t-inv F
  0.500000  0.250000 -0.250000    0.01562500   8 t-inv F
 -0.500000 -0.250000 -0.750000    0.01562500   8 t-inv F
  0.250000 -0.500000 -0.250000    0.01562500   8 t-inv F
 -0.250000  0.250000 -0.500000    0.01562500   8 t-inv F
 -0.250000 -0.000000 -0.000000    0.01562500   2 t-inv T
 -0.000000 -0.250000 -0.000000    0.01562500   2 t-inv T
 -0.000000 -0.000000 -0.250000    0.01562500   2 t-inv T
  0.250000  0.250000  0.250000    0.01562500   2 t-inv T
 -0.500000 -0.250000 -0.000000    0.01562500   5 t-inv T
 -0.000000 -0.500000 -0.250000    0.01562500   5 t-inv T
 -0.250000 -0.000000 -0.500000    0.01562500   5 t-inv T
  0.250000  0.250000 -0.250000    0.01562500   5 t-inv T
  0.500000  0.250000  0.500000    0.01562500   5 t-inv T
 -0.250000 -0.500000  0.000000    0.01562500   5 t-inv T
 -0.250000  0.250000  0.250000    0.01562500   5 t-inv T
  0.500000  0.500000  0.250000    0.01562500   5 t-inv T
  0.000000 -0.250000 -0.500000    0.01562500   5 t-inv T
  0.250000 -0.250000  0.250000    0.01562500   5 t-inv T
  0.250000  0.500000  0.500000    0.01562500   5 t-inv T
 -0.500000  0.000000 -0.250000    0.01562500   5 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  21216
   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 =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of  12.94, 12.94, 12.94 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.88, 25.88, 25.88 a.u.

 SYSTEM =  zns-response                            
 POSCAR =  S  Zn                                   

 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.   7.37  7.37  7.37*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  575.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # 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   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      8    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 =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      2    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=  -0.339E-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 =  32.07 65.39
  Ionic Valenz
   ZVAL   =   6.00 12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      18.0000    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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.10E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.23       136.55
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.249652  2.361500 21.247275  1.561631
  Thomas-Fermi vector in A             =   2.383683
 
 Write flags
   LH5          =      T    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       =     11    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


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


 linear response using symmetry
 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           15
 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 :       40.47
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.725000000  2.725000000    -0.183486239  0.183486239  0.183486239
     2.725000000  0.000000000  2.725000000     0.183486239 -0.183486239  0.183486239
     2.725000000  2.725000000  0.000000000     0.183486239  0.183486239 -0.183486239

  length of vectors
     3.853731957  3.853731957  3.853731957     0.317807488  0.317807488  0.317807488


 
 k-points in units of 2pi/SCALE and weight: Small response tutorial mesh; not a conv
   0.00000000  0.00000000  0.00000000       0.016
  -0.04587156  0.04587156  0.04587156       0.125
  -0.09174312  0.09174312  0.09174312       0.062
   0.00000000  0.00000000  0.09174312       0.094
  -0.04587156  0.04587156  0.13761468       0.375
   0.09174312 -0.09174312  0.00000000       0.188
   0.00000000  0.00000000  0.18348624       0.047
   0.18348624 -0.09174312  0.00000000       0.094
 
 k-points in reciprocal lattice and weights: Small response tutorial mesh; not a conv
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.062
   0.25000000  0.25000000  0.00000000       0.094
   0.50000000  0.25000000  0.00000000       0.375
  -0.25000000  0.25000000  0.00000000       0.188
   0.50000000  0.50000000  0.00000000       0.047
  -0.25000000  0.50000000  0.25000000       0.094
 
 position of ions in fractional coordinates (direct lattice) 
   0.25000000  0.25000000  0.25000000
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   1.36250000  1.36250000  1.36250000
   0.00000000  0.00000000  0.00000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1243
 k-point     2 :   0.2500 0.0000 0.0000  plane waves:    1185
 k-point     3 :   0.5000 0.0000 0.0000  plane waves:    1170
 k-point     4 :   0.2500 0.2500 0.0000  plane waves:    1198
 k-point     5 :   0.5000 0.2500 0.0000  plane waves:    1178
 k-point     6 :  -0.2500 0.2500 0.0000  plane waves:    1195
 k-point     7 :   0.5000 0.5000 0.0000  plane waves:    1162
 k-point     8 :  -0.2500 0.5000 0.2500  plane waves:    1176

 maximum and minimum number of plane-waves per node :      1243     1162

 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    57906. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       2903. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      13478. kBytes
   one-center                              :         31. kBytes
   wavefun                                 :       3898. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 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      18.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        20377 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.516
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0010: real time      0.0010


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




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


    POTLOK:  cpu time      0.1189: real time      0.1189
    SETDIJ:  cpu time      0.1779: real time      0.1779
     EDDAV:  cpu time      0.6736: real time      0.6736
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.9710: real time      0.9711

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1247483E+03  (-0.8104692E+03)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00653237
  eigenvalues    EBANDS =        73.70137786
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       124.74834657 eV

  energy without entropy =      124.75487894  energy(sigma->0) =      124.75161275


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




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


     EDDAV:  cpu time      0.6986: real time      0.6988
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.6988: real time      0.6990

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1196932E+03  (-0.1066303E+03)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -45.99832236
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         5.05517872 eV

  energy without entropy =        5.05517872  energy(sigma->0) =        5.05517872


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




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


     EDDAV:  cpu time      0.7945: real time      0.7946
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.7947: real time      0.7948

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1212506E+02  (-0.1192514E+02)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.12338508
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.06988401 eV

  energy without entropy =       -7.06988401  energy(sigma->0) =       -7.06988401


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




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


     EDDAV:  cpu time      0.7458: real time      0.7458
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.7460: real time      0.7460

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1792665E+00  (-0.1791747E+00)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.30265160
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.24915052 eV

  energy without entropy =       -7.24915052  energy(sigma->0) =       -7.24915052


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




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


     EDDAV:  cpu time      0.7747: real time      0.7747
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0507: real time      0.0507
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.8304: real time      0.8304

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8129578E-03  (-0.8129544E-03)
 number of electron      18.0000006 magnetization 
 augmentation part        7.1349074 magnetization 

 Broyden mixing:
  rms(total) = 0.64979E+00    rms(broyden)= 0.64978E+00
  rms(prec ) = 0.12457E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -696.50865240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24112852
  PAW double counting   =      1672.71328386    -1847.08808610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.30346455
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.24996348 eV

  energy without entropy =       -7.24996348  energy(sigma->0) =       -7.24996348


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




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


    POTLOK:  cpu time      0.1212: real time      0.1212
    SETDIJ:  cpu time      0.1774: real time      0.1774
     EDDAV:  cpu time      0.8128: real time      0.8129
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0496: real time      0.0496
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.1664: real time      1.1665

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.4160582E+00  (-0.3672906E-01)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2502625 magnetization 

 Broyden mixing:
  rms(total) = 0.50959E+00    rms(broyden)= 0.50959E+00
  rms(prec ) = 0.61234E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8780
  1.8780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.11680533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.24860330
  PAW double counting   =      1797.03672575    -1968.97417681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -66.72407938
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.83390527 eV

  energy without entropy =       -6.83390527  energy(sigma->0) =       -6.83390527


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




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


    POTLOK:  cpu time      0.1255: real time      0.1256
    SETDIJ:  cpu time      0.1775: real time      0.1775
     EDDAV:  cpu time      0.7741: real time      0.7742
       DOS:  cpu time      0.0002: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0498
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.1323: real time      1.1326

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.2600426E-01  (-0.1417553E-01)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2320546 magnetization 

 Broyden mixing:
  rms(total) = 0.26420E+00    rms(broyden)= 0.26420E+00
  rms(prec ) = 0.30209E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7310
  0.9116  2.5503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -691.42507737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.44273574
  PAW double counting   =      1957.55578824    -2131.62921709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.44795772
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.80790100 eV

  energy without entropy =       -6.80790100  energy(sigma->0) =       -6.80790100


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




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


    POTLOK:  cpu time      0.1248: real time      0.1248
    SETDIJ:  cpu time      0.1772: real time      0.1772
     EDDAV:  cpu time      0.8124: real time      0.8124
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0497: real time      0.0497
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.1696: real time      1.1697

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.7231034E-03  (-0.4451864E-03)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2350299 magnetization 

 Broyden mixing:
  rms(total) = 0.66215E-01    rms(broyden)= 0.66215E-01
  rms(prec ) = 0.81948E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5496
  2.4413  0.9243  1.2831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.58641156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.47211446
  PAW double counting   =      2100.75718897    -2275.45509096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.69080601
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.80717790 eV

  energy without entropy =       -6.80717790  energy(sigma->0) =       -6.80717790


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




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


    POTLOK:  cpu time      0.1161: real time      0.1161
    SETDIJ:  cpu time      0.1773: real time      0.1773
     EDDAV:  cpu time      0.7565: real time      0.7565
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0493: real time      0.0493
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      1.1049: real time      1.1049

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2486741E-03  (-0.1422274E-03)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2343199 magnetization 

 Broyden mixing:
  rms(total) = 0.88909E-02    rms(broyden)= 0.88909E-02
  rms(prec ) = 0.14264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5311
  2.3132  0.9445  1.2227  1.6438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.33263595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.47219162
  PAW double counting   =      2148.06517715    -2322.98487187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.72311473
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.80742657 eV

  energy without entropy =       -6.80742657  energy(sigma->0) =       -6.80742657


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




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


    POTLOK:  cpu time      0.1159: real time      0.1159
    SETDIJ:  cpu time      0.1773: real time      0.1773
     EDDAV:  cpu time      0.7171: real time      0.7172
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0496: real time      0.0496
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.0655: real time      1.0655

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1769098E-03  (-0.2233314E-04)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2344535 magnetization 

 Broyden mixing:
  rms(total) = 0.45056E-02    rms(broyden)= 0.45056E-02
  rms(prec ) = 0.68902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7840
  3.2340  2.5977  1.3406  0.9353  0.8125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.36826642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.47262483
  PAW double counting   =      2142.48149176    -2317.38168759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.70759327
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.80760348 eV

  energy without entropy =       -6.80760348  energy(sigma->0) =       -6.80760348


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




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


    POTLOK:  cpu time      0.1168: real time      0.1169
    SETDIJ:  cpu time      0.1762: real time      0.1762
     EDDAV:  cpu time      0.7562: real time      0.7563
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0496: real time      0.0496
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.1045: real time      1.1048

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.3023643E-05  (-0.2040556E-05)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2342847 magnetization 

 Broyden mixing:
  rms(total) = 0.17241E-02    rms(broyden)= 0.17241E-02
  rms(prec ) = 0.23061E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7479
  3.0845  2.5713  0.9277  1.0522  1.4259  1.4259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.42001364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.47627633
  PAW double counting   =      2140.44482166    -2315.35907793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.64543409
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.80760046 eV

  energy without entropy =       -6.80760046  energy(sigma->0) =       -6.80760046


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




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


    POTLOK:  cpu time      0.1171: real time      0.1171
    SETDIJ:  cpu time      0.1761: real time      0.1761
     EDDAV:  cpu time      0.7164: real time      0.7164
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.0102: real time      1.0102

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.3959826E-07  (-0.2930480E-06)
 number of electron      18.0000006 magnetization 
 augmentation part        7.2342847 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.85475050
  Ewald energy   TEWEN  =     -1242.81255348
  -Hartree energ DENC   =      -690.42313629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        69.47643898
  PAW double counting   =      2140.39497095    -2315.31078393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -63.64091734
  atomic energy  EATOM  =      2025.65363019
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.80760042 eV

  energy without entropy =       -6.80760042  energy(sigma->0) =       -6.80760042


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




 average (electrostatic) potential at core
  the test charge radii are     0.9698  0.9521
  (the norm of the test charge is              1.0000)
       1 -88.7009       2 -36.4334
 
 
 
 E-fermi :   2.1567     XC(G=0):  -9.5004     alpha+bet : -7.8547

 val. band max:        1.8979989923   @ k =   0.0000   0.0000   0.0000
 cond. band min:       3.8917846295   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.9937856372
 Fermi energy:         2.1567240535

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0667      2.00000
      2      -4.3655      2.00000
      3      -4.3655      2.00000
      4      -4.3655      2.00000
      5      -3.8999      2.00000
      6      -3.8999      2.00000
      7       1.8980      2.00000
      8       1.8980      2.00000
      9       1.8980      2.00000
     10       3.8918      0.00000
     11       8.2934      0.00000
     12       8.2934      0.00000
     13       8.2934      0.00000
     14      13.6147      0.00000
     15      13.6182      0.00000
     16      13.6182      0.00000
     17      16.3727      0.00000
     18      16.3727      0.00000
     19      16.3727      0.00000
     20      19.3840      0.00000
     21      27.7188      0.00000
     22      27.7188      0.00000
     23      27.7188      0.00000
     24      29.6887      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6632      2.00000
      2      -4.3097      2.00000
      3      -4.3022      2.00000
      4      -4.3022      2.00000
      5      -3.8983      2.00000
      6      -3.8983      2.00000
      7      -0.8848      2.00000
      8       1.4487      2.00000
      9       1.4487      2.00000
     10       5.2852      0.00000
     11       8.7728      0.00000
     12       8.9021      0.00000
     13       8.9021      0.00000
     14      12.8370      0.00000
     15      12.8370      0.00000
     16      14.0196      0.00000
     17      17.5791      0.00000
     18      20.0573      0.00000
     19      20.0573      0.00000
     20      21.8414      0.00000
     21      22.6850      0.00000
     22      22.6850      0.00000
     23      24.1643      0.00000
     24      29.6743      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1828      2.00000
      2      -4.2569      2.00000
      3      -4.2569      2.00000
      4      -3.8715      2.00000
      5      -3.8715      2.00000
      6      -3.7045      2.00000
      7      -3.2372      2.00000
      8       1.0665      2.00000
      9       1.0665      2.00000
     10       5.1444      0.00000
     11       8.8214      0.00000
     12       8.8214      0.00000
     13      10.6723      0.00000
     14      13.9449      0.00000
     15      15.2299      0.00000
     16      15.2299      0.00000
     17      17.0742      0.00000
     18      17.4739      0.00000
     19      17.4739      0.00000
     20      24.0518      0.00000
     21      25.5913      0.00000
     22      25.5913      0.00000
     23      26.6662      0.00000
     24      27.7895      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5282      2.00000
      2      -4.4007      2.00000
      3      -4.2270      2.00000
      4      -4.2270      2.00000
      5      -3.9358      2.00000
      6      -3.8648      2.00000
      7      -0.6483      2.00000
      8       0.7117      2.00000
      9       0.7117      2.00000
     10       6.3157      0.00000
     11       6.4635      0.00000
     12      10.3812      0.00000
     13      10.3812      0.00000
     14      10.6926      0.00000
     15      14.3847      0.00000
     16      17.4743      0.00000
     17      18.4867      0.00000
     18      18.5970      0.00000
     19      18.5970      0.00000
     20      21.6006      0.00000
     21      21.6006      0.00000
     22      23.5067      0.00000
     23      25.3151      0.00000
     24      26.1728      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0453      2.00000
      2      -4.2778      2.00000
      3      -4.1522      2.00000
      4      -4.0412      2.00000
      5      -3.8592      2.00000
      6      -3.7369      2.00000
      7      -2.4791      2.00000
      8      -0.4175      2.00000
      9       0.3663      2.00000
     10       6.2098      0.00000
     11       7.8178      0.00000
     12       9.9897      0.00000
     13      10.6917      0.00000
     14      13.4455      0.00000
     15      15.3492      0.00000
     16      16.5846      0.00000
     17      17.4860      0.00000
     18      17.8883      0.00000
     19      21.3721      0.00000
     20      22.6459      0.00000
     21      22.6979      0.00000
     22      24.7776      0.00000
     23      25.8892      0.00000
     24      25.9459      0.00000

 k-point     6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.2071      2.00000
      2      -4.2467      2.00000
      3      -4.2176      2.00000
      4      -4.0839      2.00000
      5      -3.9134      2.00000
      6      -3.8394      2.00000
      7      -1.9825      2.00000
      8      -0.5222      2.00000
      9       1.0305      2.00000
     10       6.6503      0.00000
     11       8.5417      0.00000
     12       9.1386      0.00000
     13       9.7658      0.00000
     14      12.2720      0.00000
     15      15.0070      0.00000
     16      16.3939      0.00000
     17      17.3874      0.00000
     18      18.4910      0.00000
     19      20.7657      0.00000
     20      22.1415      0.00000
     21      23.4387      0.00000
     22      24.2471      0.00000
     23      25.8957      0.00000
     24      26.7601      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -9.8859      2.00000
      2      -4.3692      2.00000
      3      -4.0435      2.00000
      4      -4.0435      2.00000
      5      -3.8297      2.00000
      6      -3.6912      2.00000
      7      -2.5752      2.00000
      8      -0.2348      2.00000
      9      -0.2348      2.00000
     10       5.3460      0.00000
     11       5.9581      0.00000
     12      12.7005      0.00000
     13      13.6831      0.00000
     14      13.6831      0.00000
     15      15.5690      0.00000
     16      16.3459      0.00000
     17      16.3459      0.00000
     18      18.3839      0.00000
     19      21.3922      0.00000
     20      21.8940      0.00000
     21      25.0901      0.00000
     22      25.0901      0.00000
     23      25.3432      0.00000
     24      26.0364      0.00000

 k-point     8 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -9.8803      2.00000
      2      -4.2327      2.00000
      3      -4.1022      2.00000
      4      -3.9482      2.00000
      5      -3.9346      2.00000
      6      -3.5232      2.00000
      7      -2.5794      2.00000
      8      -0.7338      2.00000
      9      -0.7264      2.00000
     10       7.5990      0.00000
     11       7.8121      0.00000
     12       9.7007      0.00000
     13      10.1425      0.00000
     14      14.1238      0.00000
     15      15.7232      0.00000
     16      16.6301      0.00000
     17      16.9164      0.00000
     18      19.8873      0.00000
     19      22.0246      0.00000
     20      22.6872      0.00000
     21      23.3242      0.00000
     22      23.5349      0.00000
     23      25.0378      0.00000
     24      25.2541      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
 40.247  46.222  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 46.222  53.087  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   8.379   0.000   0.000  11.356   0.000   0.000
 -0.000  -0.000   0.000   8.379   0.000   0.000  11.356   0.000
 -0.000  -0.000   0.000   0.000   8.379   0.000   0.000  11.356
 -0.000  -0.000  11.356   0.000   0.000  15.410   0.000   0.000
 -0.000  -0.000   0.000  11.356   0.000   0.000  15.410   0.000
 -0.000  -0.000   0.000   0.000  11.356   0.000   0.000  15.410
 total augmentation occupancy for first ion, spin component:           1
 10.894  -6.580  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -6.580   4.578   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   3.763  -0.000   0.000  -1.083   0.000  -0.000
 -0.000   0.000  -0.000   3.763   0.000   0.000  -1.083   0.000
 -0.000   0.000   0.000   0.000   3.763  -0.000   0.000  -1.083
  0.000  -0.000  -1.083   0.000  -0.000   0.363  -0.000   0.000
  0.000  -0.000   0.000  -1.083   0.000  -0.000   0.363  -0.000
  0.000   0.000  -0.000   0.000  -1.083   0.000  -0.000   0.363


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.311   2.435   0.000   3.746
    2        0.508   0.456   9.799  10.763
--------------------------------------------------
tot          1.820   2.891   9.799  14.509
 
    CHARGE:  cpu time      0.0498: real time      0.0498
    FORLOC:  cpu time      0.0087: real time      0.0087
    FORNL :  cpu time      0.0451: real time      0.0451
    STRESS:  cpu time      0.1735: real time      0.1735
    FORCOR:  cpu time      0.1256: real time      0.1256
    FORHAR:  cpu time      0.0255: real time      0.0255
    MIXING:  cpu time      0.0055: real time      0.0055
    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    69.85475    69.85475    69.85475
  Ewald    -414.27101  -414.27101  -414.27101     0.00000    -0.00000     0.00000
  Hartree   230.14390   230.14390   230.14390     0.00000     0.00000     0.00000
  E(xc)     -93.52399   -93.52399   -93.52399    -0.00000    -0.00000    -0.00000
  Local      -6.34663    -6.34663    -6.34663     0.00008     0.00008     0.00008
  n-local    40.34054    40.50952    37.77514     2.02846    -0.85026     0.85026
  augment    23.20415    23.20415    23.20415    -0.00006    -0.00006    -0.00006
  Kinetic   153.05257   152.88187   148.42591     4.54467    -1.75606     1.75606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05635     0.05635     0.05635     0.00000    -0.00000    -0.00000
  in kB       2.23094     2.23094     2.23094     0.00000    -0.00000    -0.00000
  external pressure =        2.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.47
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.725000000  2.725000000    -0.183486239  0.183486239  0.183486239
     2.725000000  0.000000000  2.725000000     0.183486239 -0.183486239  0.183486239
     2.725000000  2.725000000  0.000000000     0.183486239  0.183486239 -0.183486239

  length of vectors
     3.853731957  3.853731957  3.853731957     0.317807488  0.317807488  0.317807488


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.405E-06 -.405E-06 -.483E-06   -.526E-13 0.417E-13 0.495E-13   -.170E-15 -.361E-17 -.847E-16   0.505E-08 0.505E-08 0.505E-08
   0.266E-06 0.266E-06 0.256E-06   0.520E-13 -.393E-13 -.505E-13   0.500E-16 0.362E-16 0.303E-16   0.116E-07 0.116E-07 0.116E-07
 -----------------------------------------------------------------------------------------------
   -.139E-06 -.139E-06 -.227E-06   -.629E-15 0.248E-14 -.105E-14   -.120E-15 0.326E-16 -.544E-16   0.167E-07 0.167E-07 0.167E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.36250      1.36250      1.36250        -0.000000     -0.000000      0.000000
      0.00000      0.00000      0.00000         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  =        -6.80760042 eV

  energy  without entropy=       -6.80760042  energy(sigma->0) =       -6.80760042
 


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


    POTLOK:  cpu time      0.2908: real time      0.2908


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


 
 Found     2 degrees of freedom:
  ----------------------------------------------
 
     directions for atom     1:  x 
     directions for atom     2:  x 
 Linear response reoptimize wavefunctions
 Linear response G [H, r] |phi>, progress :
  Direction:   1


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


    HAMIL1:  cpu time      0.1135: real time      0.1135
    LRDIAG:  cpu time      0.0058: real time      0.0058
    LRDIIS:  cpu time      0.7359: real time      0.7359
    --------------------------------------------
      LOOP:  cpu time      0.8552: real time      0.8553

  free energy    TOTEN  =       -55.05038145 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1120: real time      0.1124
    LRDIAG:  cpu time      0.0059: real time      0.0059
    LRDIIS:  cpu time      0.9073: real time      0.9074
    --------------------------------------------
      LOOP:  cpu time      1.0252: real time      1.0257

  free energy    TOTEN  =       -53.52298253 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1120: real time      0.1125
    LRDIAG:  cpu time      0.0048: real time      0.0048
    LRDIIS:  cpu time      0.9639: real time      0.9641
    --------------------------------------------
      LOOP:  cpu time      1.0807: real time      1.0813

  free energy    TOTEN  =       -53.62407779 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0051: real time      0.0054
    LRDIIS:  cpu time      0.9860: real time      0.9863
    --------------------------------------------
      LOOP:  cpu time      0.9911: real time      0.9917

  free energy    TOTEN  =       -53.62587465 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0052: real time      0.0055
    LRDIIS:  cpu time      0.9794: real time      0.9795
    --------------------------------------------
      LOOP:  cpu time      0.9846: real time      0.9850

  free energy    TOTEN  =       -53.62681739 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0052: real time      0.0055
    LRDIIS:  cpu time      0.9724: real time      0.9724
    --------------------------------------------
      LOOP:  cpu time      0.9775: real time      0.9779

  free energy    TOTEN  =       -53.62681546 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0052: real time      0.0055
    LRDIIS:  cpu time      0.9272: real time      0.9272
    --------------------------------------------
      LOOP:  cpu time      0.9324: real time      0.9327

  free energy    TOTEN  =       -53.62682299 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0051: real time      0.0056
    LRDIIS:  cpu time      0.8379: real time      0.8381
    --------------------------------------------
      LOOP:  cpu time      0.8430: real time      0.8437

  free energy    TOTEN  =       -53.62682450 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0051: real time      0.0054
    LRDIIS:  cpu time      0.7973: real time      0.7973
    --------------------------------------------
      LOOP:  cpu time      0.8024: real time      0.8028

  free energy    TOTEN  =       -53.62682408 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0052: real time      0.0055
    LRDIIS:  cpu time      0.6705: real time      0.6706
    --------------------------------------------
      LOOP:  cpu time      0.6757: real time      0.6761

  free energy    TOTEN  =       -53.62682459 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0052: real time      0.0056
    LRDIIS:  cpu time      0.6041: real time      0.6042
    --------------------------------------------
      LOOP:  cpu time      0.6094: real time      0.6098

  free energy    TOTEN  =       -53.62682401 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0051: real time      0.0054
    LRDIIS:  cpu time      0.5441: real time      0.5441
    --------------------------------------------
      LOOP:  cpu time      0.5491: real time      0.5496

  free energy    TOTEN  =       -53.62682471 eV
  ---------------------------------------------------


----------------------------------------- Iteration    1(  13)  ---------------------------------------


    LRDIAG:  cpu time      0.0052: real time      0.0055
    LRDIIS:  cpu time      0.5265: real time      0.5265
    --------------------------------------------
      LOOP:  cpu time      0.5317: real time      0.5320

  free energy    TOTEN  =       -53.62682377 eV
  ---------------------------------------------------


----------------------------------------- Iteration    1(  14)  ---------------------------------------


    LRDIAG:  cpu time      0.0054: real time      0.0057
    LRDIIS:  cpu time      0.4983: real time      0.4985
    --------------------------------------------
      LOOP:  cpu time      0.5037: real time      0.5042

  free energy    TOTEN  =       -53.62682500 eV
  ---------------------------------------------------


----------------------------------------- Iteration    1(  15)  ---------------------------------------


    LRDIAG:  cpu time      0.0051: real time      0.0054
    LRDIIS:  cpu time      0.4911: real time      0.4911
    --------------------------------------------
      LOOP:  cpu time      0.4962: real time      0.4965

  free energy    TOTEN  =       -53.62682368 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1133: real time      0.1133
    LRDIAG:  cpu time      0.0058: real time      0.0058
    LRDIIS:  cpu time      0.7315: real time      0.7316
    --------------------------------------------
      LOOP:  cpu time      0.8507: real time      0.8508

  free energy    TOTEN  =       -56.08149111 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1125: real time      0.1128
    LRDIAG:  cpu time      0.0058: real time      0.0058
    LRDIIS:  cpu time      0.8964: real time      0.8965
    --------------------------------------------
      LOOP:  cpu time      1.0147: real time      1.0152

  free energy    TOTEN  =       -53.84902538 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1124: real time      0.1127
    LRDIAG:  cpu time      0.0048: real time      0.0048
    LRDIIS:  cpu time      0.9515: real time      0.9516
    --------------------------------------------
      LOOP:  cpu time      1.0687: real time      1.0691

  free energy    TOTEN  =       -53.92024220 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0052: real time      0.0056
    LRDIIS:  cpu time      0.9767: real time      0.9769
    --------------------------------------------
      LOOP:  cpu time      0.9819: real time      0.9825

  free energy    TOTEN  =       -53.92489128 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0052: real time      0.0055
    LRDIIS:  cpu time      0.9734: real time      0.9736
    --------------------------------------------
      LOOP:  cpu time      0.9786: real time      0.9791

  free energy    TOTEN  =       -53.92616951 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0051: real time      0.0055
    LRDIIS:  cpu time      0.9578: real time      0.9578
    --------------------------------------------
      LOOP:  cpu time      0.9629: real time      0.9633

  free energy    TOTEN  =       -53.92618417 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0052: real time      0.0055
    LRDIIS:  cpu time      0.9231: real time      0.9232
    --------------------------------------------
      LOOP:  cpu time      0.9283: real time      0.9287

  free energy    TOTEN  =       -53.92619373 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0051: real time      0.0054
    LRDIIS:  cpu time      0.8442: real time      0.8445
    --------------------------------------------
      LOOP:  cpu time      0.8493: real time      0.8499

  free energy    TOTEN  =       -53.92619416 eV
  ---------------------------------------------------


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




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


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


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


    HAMIL1:  cpu time      0.1136: real time      0.1136
    LRDIAG:  cpu time      0.0058: real time      0.0058
    LRDIIS:  cpu time      0.7206: real time      0.7206
    --------------------------------------------
      LOOP:  cpu time      0.8400: real time      0.8401

  free energy    TOTEN  =       -40.44798537 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1122: real time      0.1126
    LRDIAG:  cpu time      0.0058: real time      0.0058
    LRDIIS:  cpu time      0.8884: real time      0.8886
    --------------------------------------------
      LOOP:  cpu time      1.0064: real time      1.0070

  free energy    TOTEN  =       -42.67979749 eV
  ---------------------------------------------------


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


    HAMIL1:  cpu time      0.1123: real time      0.1127
    LRDIAG:  cpu time      0.0047: real time      0.0047
    LRDIIS:  cpu time      0.9462: real time      0.9464
    --------------------------------------------
      LOOP:  cpu time      1.0632: real time      1.0638

  free energy    TOTEN  =       -43.12808346 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0051: real time      0.0055
    LRDIIS:  cpu time      0.9503: real time      0.9505
    --------------------------------------------
      LOOP:  cpu time      0.9554: real time      0.9560

  free energy    TOTEN  =       -43.13562496 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0051: real time      0.0055
    LRDIIS:  cpu time      0.9601: real time      0.9602
    --------------------------------------------
      LOOP:  cpu time      0.9652: real time      0.9656

  free energy    TOTEN  =       -43.13758870 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0052: real time      0.0056
    LRDIIS:  cpu time      0.9450: real time      0.9452
    --------------------------------------------
      LOOP:  cpu time      0.9502: real time      0.9508

  free energy    TOTEN  =       -43.13759775 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0051: real time      0.0055
    LRDIIS:  cpu time      0.9004: real time      0.9004
    --------------------------------------------
      LOOP:  cpu time      0.9055: real time      0.9059

  free energy    TOTEN  =       -43.13761530 eV
  ---------------------------------------------------


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


    LRDIAG:  cpu time      0.0052: real time      0.0055
    LRDIIS:  cpu time      0.8340: real time      0.8341
    --------------------------------------------
      LOOP:  cpu time      0.8392: real time      0.8396

  free energy    TOTEN  =       -43.13761558 eV
  ---------------------------------------------------


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




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


 Linear response to external field (no local field effect), progress :
  Direction:   1
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.5907: real time      0.5908
    HAMIL1:  cpu time      0.2129: real time      0.2130
    LRDIAG:  cpu time      0.0171: real time      0.0171
    LRDIIS:  cpu time      0.6659: real time      0.6659
    LRDIAG:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      1.4926: real time      1.4929

 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 =        -0.85848123
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85848123 eV

  energy without entropy =       -0.85848123


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


   POT+DIJ:  cpu time      0.5851: real time      0.5852
    HAMIL1:  cpu time      0.2128: real time      0.2129
    LRDIAG:  cpu time      0.0169: real time      0.0169
    LRDIIS:  cpu time      0.9081: real time      0.9082
    LRDIAG:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      1.7290: real time      1.7292

 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 =        -0.94427329
  ---------------------------------------------------
  free energy    TOTEN  =        -0.94427329 eV

  energy without entropy =       -0.94427329


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


   POT+DIJ:  cpu time      0.5956: real time      0.5956
    HAMIL1:  cpu time      0.2129: real time      0.2129
    LRDIAG:  cpu time      0.0170: real time      0.0170
    LRDIIS:  cpu time      0.9048: real time      0.9050
    LRDIAG:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.7353: real time      1.7356

 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 =        -0.94471665
  ---------------------------------------------------
  free energy    TOTEN  =        -0.94471665 eV

  energy without entropy =       -0.94471665


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


   POT+DIJ:  cpu time      0.5853: real time      0.5853
    HAMIL1:  cpu time      0.2131: real time      0.2132
    LRDIAG:  cpu time      0.0171: real time      0.0171
    LRDIIS:  cpu time      0.9309: real time      0.9310
    LRDIAG:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      1.7512: real time      1.7515

 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 =        -0.94472859
  ---------------------------------------------------
  free energy    TOTEN  =        -0.94472859 eV

  energy without entropy =       -0.94472859


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


   POT+DIJ:  cpu time      0.5866: real time      0.5867
    HAMIL1:  cpu time      0.2124: real time      0.2125
    LRDIAG:  cpu time      0.0171: real time      0.0171
    LRDIIS:  cpu time      0.9226: real time      0.9229
    LRDIAG:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.7438: real time      1.7441

 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 =        -0.94472813
  ---------------------------------------------------
  free energy    TOTEN  =        -0.94472813 eV

  energy without entropy =       -0.94472813


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


 change of polarisation eV/A/(eV/A) component  1 :     1.889     0.736     0.261
 dielectric tensor                  component  1 :     9.448     3.289     1.166


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


 Linear response to external field (no local field effect), progress :
  Direction:   2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.5940: real time      0.5940
    HAMIL1:  cpu time      0.2129: real time      0.2129
    LRDIAG:  cpu time      0.0171: real time      0.0171
    LRDIIS:  cpu time      0.6574: real time      0.6575
    LRDIAG:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      1.4871: real time      1.4873

 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 =        -0.85799214
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85799214 eV

  energy without entropy =       -0.85799214


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


   POT+DIJ:  cpu time      0.5842: real time      0.5842
    HAMIL1:  cpu time      0.2128: real time      0.2129
    LRDIAG:  cpu time      0.0168: real time      0.0168
    LRDIIS:  cpu time      0.9044: real time      0.9045
    LRDIAG:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      1.7238: real time      1.7239

 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 =        -0.94664856
  ---------------------------------------------------
  free energy    TOTEN  =        -0.94664856 eV

  energy without entropy =       -0.94664856


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


   POT+DIJ:  cpu time      0.5913: real time      0.5914
    HAMIL1:  cpu time      0.2128: real time      0.2128
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.8950: real time      0.8951
    LRDIAG:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.7203: real time      1.7205

 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 =        -0.94709271
  ---------------------------------------------------
  free energy    TOTEN  =        -0.94709271 eV

  energy without entropy =       -0.94709271


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


   POT+DIJ:  cpu time      0.5834: real time      0.5835
    HAMIL1:  cpu time      0.2126: real time      0.2126
    LRDIAG:  cpu time      0.0167: real time      0.0167
    LRDIIS:  cpu time      0.9195: real time      0.9196
    LRDIAG:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.7366: real time      1.7368

 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 =        -0.94710451
  ---------------------------------------------------
  free energy    TOTEN  =        -0.94710451 eV

  energy without entropy =       -0.94710451


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


   POT+DIJ:  cpu time      0.5838: real time      0.5839
    HAMIL1:  cpu time      0.2124: real time      0.2124
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.9081: real time      0.9083
    LRDIAG:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.7253: real time      1.7255

 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 =        -0.94710408
  ---------------------------------------------------
  free energy    TOTEN  =        -0.94710408 eV

  energy without entropy =       -0.94710408


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


 change of polarisation eV/A/(eV/A) component  2 :     0.736     1.894    -0.261
 dielectric tensor                  component  2 :     3.289     9.470    -1.166


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


 Linear response to external field (no local field effect), progress :
  Direction:   3
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.5852: real time      0.5853
    HAMIL1:  cpu time      0.2125: real time      0.2125
    LRDIAG:  cpu time      0.0165: real time      0.0165
    LRDIIS:  cpu time      0.6520: real time      0.6521
    LRDIAG:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.4715: real time      1.4718

 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 =        -0.51556304
  ---------------------------------------------------
  free energy    TOTEN  =        -0.51556304 eV

  energy without entropy =       -0.51556304


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


   POT+DIJ:  cpu time      0.5837: real time      0.5838
    HAMIL1:  cpu time      0.2125: real time      0.2125
    LRDIAG:  cpu time      0.0165: real time      0.0165
    LRDIIS:  cpu time      0.9035: real time      0.9036
    LRDIAG:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.7216: real time      1.7218

 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 =        -0.59330257
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59330257 eV

  energy without entropy =       -0.59330257


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


   POT+DIJ:  cpu time      0.5836: real time      0.5838
    HAMIL1:  cpu time      0.2125: real time      0.2125
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.9024: real time      0.9026
    LRDIAG:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.7196: real time      1.7200

 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 =        -0.59393905
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59393905 eV

  energy without entropy =       -0.59393905


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


   POT+DIJ:  cpu time      0.5840: real time      0.5841
    HAMIL1:  cpu time      0.2125: real time      0.2125
    LRDIAG:  cpu time      0.0165: real time      0.0165
    LRDIIS:  cpu time      0.9115: real time      0.9116
    LRDIAG:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.7290: real time      1.7292

 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 =        -0.59396011
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59396011 eV

  energy without entropy =       -0.59396011


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


   POT+DIJ:  cpu time      0.5925: real time      0.5927
    HAMIL1:  cpu time      0.2126: real time      0.2127
    LRDIAG:  cpu time      0.0166: real time      0.0166
    LRDIIS:  cpu time      0.9069: real time      0.9070
    LRDIAG:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.7329: real time      1.7333

 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 =        -0.59395947
  ---------------------------------------------------
  free energy    TOTEN  =        -0.59395947 eV

  energy without entropy =       -0.59395947


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


 change of polarisation eV/A/(eV/A) component  3 :     0.261    -0.261     1.188
 dielectric tensor                  component  3 :     1.165    -1.165     6.312


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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations



 HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
 ------------------------------------------------------
           8.409857     0.000000    -0.000000
           0.000000     8.409857    -0.000000
           0.000000    -0.000000     8.409857
 ------------------------------------------------------



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


 Linear response to external field, progress :
  Direction:   1
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.5835: real time      0.5836
    HAMIL1:  cpu time      0.4786: real time      0.4787
    LRDIAG:  cpu time      0.0223: real time      0.0223
    LRDIIS:  cpu time      1.4603: real time      1.4605
    LRDIAG:  cpu time      0.0099: real time      0.0099
    --------------------------------------------
      LOOP:  cpu time      2.5548: real time      2.5552

 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 =        -0.74367547
  ---------------------------------------------------
  free energy    TOTEN  =        -0.74367547 eV

  energy without entropy =       -0.74367547


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


   POT+DIJ:  cpu time      0.5800: real time      0.5801
    HAMIL1:  cpu time      0.4783: real time      0.4783
    LRDIAG:  cpu time      0.0223: real time      0.0223
    LRDIIS:  cpu time      2.0364: real time      2.0366
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      3.3089: real time      3.3092

 Broyden mixing:
  rms(total) = 0.17092E+00    rms(broyden)= 0.17092E+00
  rms(prec ) = 0.38997E+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 =        -0.82816054
  ---------------------------------------------------
  free energy    TOTEN  =        -0.82816054 eV

  energy without entropy =       -0.82816054


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


   POT+DIJ:  cpu time      0.5815: real time      0.5815
    HAMIL1:  cpu time      0.4778: real time      0.4779
    LRDIAG:  cpu time      0.0223: real time      0.0223
    LRDIIS:  cpu time      2.0153: real time      2.0155
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      3.2893: real time      3.2898

 Broyden mixing:
  rms(total) = 0.96898E-01    rms(broyden)= 0.96898E-01
  rms(prec ) = 0.20225E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1373
  2.1373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01588301
  -V(xc)+E(xc)   XCENC  =         0.00010261
  PAW double counting   =         0.15170893       -0.15201912
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.78933417
  ---------------------------------------------------
  free energy    TOTEN  =        -0.80542477 eV

  energy without entropy =       -0.80542477


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


   POT+DIJ:  cpu time      0.5810: real time      0.5811
    HAMIL1:  cpu time      0.4784: real time      0.4786
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      2.0354: real time      2.0359
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      3.3097: real time      3.3104

 Broyden mixing:
  rms(total) = 0.23821E-01    rms(broyden)= 0.23821E-01
  rms(prec ) = 0.54136E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9396
  1.7342  2.1449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06054190
  -V(xc)+E(xc)   XCENC  =         0.00045490
  PAW double counting   =         0.63133688       -0.63227695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.76972380
  ---------------------------------------------------
  free energy    TOTEN  =        -0.83075087 eV

  energy without entropy =       -0.83075087


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


   POT+DIJ:  cpu time      0.5908: real time      0.5909
    HAMIL1:  cpu time      0.4790: real time      0.4790
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      2.0181: real time      2.0183
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      3.3030: real time      3.3033

 Broyden mixing:
  rms(total) = 0.69878E-02    rms(broyden)= 0.69878E-02
  rms(prec ) = 0.95646E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2147
  1.5406  2.6115  2.4919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07716674
  -V(xc)+E(xc)   XCENC  =         0.00065669
  PAW double counting   =         0.76996039       -0.77109295
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77219890
  ---------------------------------------------------
  free energy    TOTEN  =        -0.84984150 eV

  energy without entropy =       -0.84984150


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


   POT+DIJ:  cpu time      0.5815: real time      0.5817
    HAMIL1:  cpu time      0.4795: real time      0.4796
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      2.0413: real time      2.0415
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      3.3171: real time      3.3176

 Broyden mixing:
  rms(total) = 0.86159E-03    rms(broyden)= 0.86158E-03
  rms(prec ) = 0.16322E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9802
  2.9000  1.1150  1.5130  2.3928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07891058
  -V(xc)+E(xc)   XCENC  =         0.00068332
  PAW double counting   =         0.69072207       -0.69183023
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77327585
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85261126 eV

  energy without entropy =       -0.85261126


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


   POT+DIJ:  cpu time      0.5813: real time      0.5814
    HAMIL1:  cpu time      0.4788: real time      0.4789
    LRDIAG:  cpu time      0.0223: real time      0.0223
    LRDIIS:  cpu time      2.0633: real time      2.0635
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      3.3380: real time      3.3384

 Broyden mixing:
  rms(total) = 0.16897E-03    rms(broyden)= 0.16897E-03
  rms(prec ) = 0.44672E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0301
  3.0077  0.9795  2.5200  2.1228  1.5208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07933941
  -V(xc)+E(xc)   XCENC  =         0.00069012
  PAW double counting   =         0.68004470       -0.68115409
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77353352
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85329219 eV

  energy without entropy =       -0.85329219


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


   POT+DIJ:  cpu time      0.5894: real time      0.5896
    HAMIL1:  cpu time      0.4795: real time      0.4795
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      2.0434: real time      2.0436
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      3.3266: real time      3.3270

 Broyden mixing:
  rms(total) = 0.95321E-04    rms(broyden)= 0.95321E-04
  rms(prec ) = 0.10965E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8501
  3.0078  2.3951  2.3951  1.5225  0.9531  0.8270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07933728
  -V(xc)+E(xc)   XCENC  =         0.00069065
  PAW double counting   =         0.67896948       -0.68008262
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77360036
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85336012 eV

  energy without entropy =       -0.85336012


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


   POT+DIJ:  cpu time      0.5804: real time      0.5804
    HAMIL1:  cpu time      0.4779: real time      0.4781
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      1.9167: real time      1.9170
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      3.1894: real time      3.1899

 Broyden mixing:
  rms(total) = 0.23531E-04    rms(broyden)= 0.23531E-04
  rms(prec ) = 0.47271E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9815
  3.0940  2.6524  2.5235  2.1128  1.5199  0.9996  0.9684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07934631
  -V(xc)+E(xc)   XCENC  =         0.00069074
  PAW double counting   =         0.67987011       -0.68098345
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77359859
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85336750 eV

  energy without entropy =       -0.85336750


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


   POT+DIJ:  cpu time      0.5801: real time      0.5803
    HAMIL1:  cpu time      0.4791: real time      0.4791
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      1.7903: real time      1.7905
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      3.0642: real time      3.0646

 Broyden mixing:
  rms(total) = 0.20305E-05    rms(broyden)= 0.20304E-05
  rms(prec ) = 0.47911E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8663
  3.1262  2.7121  2.4220  2.1198  1.5209  0.9412  1.0439  1.0439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07934287
  -V(xc)+E(xc)   XCENC  =         0.00069075
  PAW double counting   =         0.68006831       -0.68118119
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77360551
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85337051 eV

  energy without entropy =       -0.85337051


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


   POT+DIJ:  cpu time      0.5889: real time      0.5890
    HAMIL1:  cpu time      0.4791: real time      0.4793
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      1.2919: real time      1.2920
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      2.5744: real time      2.5748

 Broyden mixing:
  rms(total) = 0.10814E-05    rms(broyden)= 0.10814E-05
  rms(prec ) = 0.25513E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9561
  3.1909  2.8704  2.5657  2.3465  2.1177  1.5204  1.0036  1.0286  0.9616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07934305
  -V(xc)+E(xc)   XCENC  =         0.00069075
  PAW double counting   =         0.68008221       -0.68119509
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77360502
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85337019 eV

  energy without entropy =       -0.85337019


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


 change of polarisation eV/A/(eV/A) component  1 :     1.584     0.461     0.108
 dielectric tensor                  component  1 :     8.083     2.063     0.483


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


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.0643: real time      0.0643
    STRESS:  cpu time      0.2717: real time      0.2717
    FORCOR:  cpu time      0.1341: real time      0.1341
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORLOC:  cpu time      0.0087: real time      0.0087
    FORNL :  cpu time      0.0644: real time      0.0644
    STRESS:  cpu time      0.2719: real time      0.2719
    FORCOR:  cpu time      0.1249: real time      0.1249
    OFIELD:  cpu time      0.0003: real time      0.0003
    FORNLD:  cpu time      0.1607: real time      0.1607

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (e Angst)
 -----------------------------------------------------------------------------
    -0.00311  0.00000 -0.00000           ( -0.00000  0.00000  0.00000)
    -0.00000  0.00121 -2.05055           (  0.00000 -0.00001 -0.02390)
     0.00000 -2.05055  0.00121           (  0.00000 -0.02390 -0.00001)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 1  (C/m^2)
 -----------------------------------------------------------------------------
    -0.00123  0.00000 -0.00000
    -0.00000  0.00048 -0.81180
     0.00000 -0.81180  0.00048


      POSITION         DIRECTION 1           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.36250      1.36250      1.36250    -2.71017  0.00000 -0.00000 (  0.81362  6.00000)
      0.00000      0.00000      0.00000     2.10545 -0.00000 -0.00000 ( -8.04794 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.60472  0.00000 -0.00000




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


 Linear response to external field, progress :
  Direction:   2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.5957: real time      0.5958
    HAMIL1:  cpu time      0.4794: real time      0.4794
    LRDIAG:  cpu time      0.0225: real time      0.0225
    LRDIIS:  cpu time      1.4640: real time      1.4642
    LRDIAG:  cpu time      0.0100: real time      0.0100
    --------------------------------------------
      LOOP:  cpu time      2.5716: real time      2.5719

 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 =        -0.74401482
  ---------------------------------------------------
  free energy    TOTEN  =        -0.74401482 eV

  energy without entropy =       -0.74401482


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


   POT+DIJ:  cpu time      0.5825: real time      0.5826
    HAMIL1:  cpu time      0.4786: real time      0.4787
    LRDIAG:  cpu time      0.0226: real time      0.0226
    LRDIIS:  cpu time      2.0478: real time      2.0481
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      3.3233: real time      3.3238

 Broyden mixing:
  rms(total) = 0.17092E+00    rms(broyden)= 0.17092E+00
  rms(prec ) = 0.38997E+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 =        -0.82817558
  ---------------------------------------------------
  free energy    TOTEN  =        -0.82817558 eV

  energy without entropy =       -0.82817558


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


   POT+DIJ:  cpu time      0.5818: real time      0.5819
    HAMIL1:  cpu time      0.4786: real time      0.4786
    LRDIAG:  cpu time      0.0225: real time      0.0225
    LRDIIS:  cpu time      2.0141: real time      2.0143
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      3.2891: real time      3.2896

 Broyden mixing:
  rms(total) = 0.96890E-01    rms(broyden)= 0.96889E-01
  rms(prec ) = 0.20225E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1370
  2.1370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01588314
  -V(xc)+E(xc)   XCENC  =         0.00010261
  PAW double counting   =         0.15172788       -0.15203810
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.78935057
  ---------------------------------------------------
  free energy    TOTEN  =        -0.80544133 eV

  energy without entropy =       -0.80544133


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


   POT+DIJ:  cpu time      0.5811: real time      0.5813
    HAMIL1:  cpu time      0.4790: real time      0.4791
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      2.0299: real time      2.0302
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      3.3042: real time      3.3047

 Broyden mixing:
  rms(total) = 0.23826E-01    rms(broyden)= 0.23826E-01
  rms(prec ) = 0.54139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9401
  1.7334  2.1469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06054105
  -V(xc)+E(xc)   XCENC  =         0.00045490
  PAW double counting   =         0.63141053       -0.63235073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.76974152
  ---------------------------------------------------
  free energy    TOTEN  =        -0.83076787 eV

  energy without entropy =       -0.83076787


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


   POT+DIJ:  cpu time      0.5821: real time      0.5822
    HAMIL1:  cpu time      0.4787: real time      0.4787
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      2.0123: real time      2.0128
    LRDIAG:  cpu time      0.0100: real time      0.0099
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      3.2876: real time      3.2882

 Broyden mixing:
  rms(total) = 0.69895E-02    rms(broyden)= 0.69895E-02
  rms(prec ) = 0.95615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2177
  1.5406  2.6053  2.5070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07717403
  -V(xc)+E(xc)   XCENC  =         0.00065677
  PAW double counting   =         0.77023334       -0.77136611
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77221450
  ---------------------------------------------------
  free energy    TOTEN  =        -0.84986454 eV

  energy without entropy =       -0.84986454


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


   POT+DIJ:  cpu time      0.5813: real time      0.5814
    HAMIL1:  cpu time      0.4789: real time      0.4789
    LRDIAG:  cpu time      0.0225: real time      0.0225
    LRDIIS:  cpu time      2.0337: real time      2.0340
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      3.3083: real time      3.3088

 Broyden mixing:
  rms(total) = 0.85000E-03    rms(broyden)= 0.84999E-03
  rms(prec ) = 0.16257E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9794
  2.8983  1.1141  1.5130  2.3922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07890854
  -V(xc)+E(xc)   XCENC  =         0.00068331
  PAW double counting   =         0.69078812       -0.69189626
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77329327
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85262664 eV

  energy without entropy =       -0.85262664


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


   POT+DIJ:  cpu time      0.5817: real time      0.5818
    HAMIL1:  cpu time      0.4781: real time      0.4782
    LRDIAG:  cpu time      0.0225: real time      0.0225
    LRDIIS:  cpu time      2.0576: real time      2.0580
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      3.3316: real time      3.3323

 Broyden mixing:
  rms(total) = 0.16901E-03    rms(broyden)= 0.16900E-03
  rms(prec ) = 0.44677E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0285
  0.9806  3.0016  2.5178  2.1218  1.5207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07934045
  -V(xc)+E(xc)   XCENC  =         0.00069013
  PAW double counting   =         0.68027974       -0.68138922
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77354893
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85330872 eV

  energy without entropy =       -0.85330872


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


   POT+DIJ:  cpu time      0.5908: real time      0.5908
    HAMIL1:  cpu time      0.4773: real time      0.4773
    LRDIAG:  cpu time      0.0226: real time      0.0226
    LRDIIS:  cpu time      2.0395: real time      2.0398
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0054: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      3.3219: real time      3.3224

 Broyden mixing:
  rms(total) = 0.93727E-04    rms(broyden)= 0.93727E-04
  rms(prec ) = 0.10835E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8537
  3.0060  2.3983  2.3983  1.5224  0.9524  0.8449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07933805
  -V(xc)+E(xc)   XCENC  =         0.00069065
  PAW double counting   =         0.67921773       -0.68033097
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77361555
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85337618 eV

  energy without entropy =       -0.85337618


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


   POT+DIJ:  cpu time      0.5822: real time      0.5822
    HAMIL1:  cpu time      0.4789: real time      0.4789
    LRDIAG:  cpu time      0.0225: real time      0.0225
    LRDIIS:  cpu time      1.9177: real time      1.9179
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      3.1932: real time      3.1935

 Broyden mixing:
  rms(total) = 0.23350E-04    rms(broyden)= 0.23350E-04
  rms(prec ) = 0.47084E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9830
  3.0948  2.6568  2.5309  2.1134  1.5198  0.9984  0.9672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07934716
  -V(xc)+E(xc)   XCENC  =         0.00069075
  PAW double counting   =         0.68010126       -0.68121469
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77361399
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85338384 eV

  energy without entropy =       -0.85338384


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


   POT+DIJ:  cpu time      0.5821: real time      0.5822
    HAMIL1:  cpu time      0.4783: real time      0.4784
    LRDIAG:  cpu time      0.0225: real time      0.0225
    LRDIIS:  cpu time      1.7862: real time      1.7864
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      3.0615: real time      3.0620

 Broyden mixing:
  rms(total) = 0.19061E-05    rms(broyden)= 0.19060E-05
  rms(prec ) = 0.46714E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8653
  3.1265  2.7104  2.4205  2.1200  1.5208  0.9399  1.0423  1.0423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07934376
  -V(xc)+E(xc)   XCENC  =         0.00069076
  PAW double counting   =         0.68030084       -0.68141383
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77362083
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85338682 eV

  energy without entropy =       -0.85338682


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


   POT+DIJ:  cpu time      0.5819: real time      0.5820
    HAMIL1:  cpu time      0.4790: real time      0.4791
    LRDIAG:  cpu time      0.0226: real time      0.0226
    LRDIIS:  cpu time      1.3009: real time      1.3014
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      2.5769: real time      2.5776

 Broyden mixing:
  rms(total) = 0.10728E-05    rms(broyden)= 0.10728E-05
  rms(prec ) = 0.25561E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9569
  3.1918  2.8740  2.5674  2.3503  2.1161  1.5203  1.0033  1.0276  0.9608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07934389
  -V(xc)+E(xc)   XCENC  =         0.00069076
  PAW double counting   =         0.68031009       -0.68142307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77362036
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85338648 eV

  energy without entropy =       -0.85338648


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


 change of polarisation eV/A/(eV/A) component  2 :     0.461     1.584     0.099
 dielectric tensor                  component  2 :     2.062     8.084     0.444


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


    FORLOC:  cpu time      0.0087: real time      0.0087
    FORNL :  cpu time      0.0642: real time      0.0642
    STRESS:  cpu time      0.2713: real time      0.2714
    FORCOR:  cpu time      0.1346: real time      0.1346
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0087: real time      0.0087
    FORNL :  cpu time      0.0643: real time      0.0643
    STRESS:  cpu time      0.2718: real time      0.2719
    FORCOR:  cpu time      0.1344: real time      0.1344
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.1608: real time      0.1608

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (e Angst)
 -----------------------------------------------------------------------------
     0.00051 -0.00000 -2.04783           (  0.00000  0.00000 -0.02118)
     0.00000 -0.00149 -0.00000           (  0.00000 -0.00000 -0.00000)
    -2.04783 -0.00000  0.00051           ( -0.02118 -0.00000  0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 2  (C/m^2)
 -----------------------------------------------------------------------------
     0.00020 -0.00000 -0.81073
     0.00000 -0.00059 -0.00000
    -0.81073 -0.00000  0.00020


      POSITION         DIRECTION 2           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.36250      1.36250      1.36250     0.00000 -2.71019 -0.00000 (  0.81362  6.00000)
      0.00000      0.00000      0.00000    -0.00000  2.10548 -0.00000 ( -8.04794 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):   0.00000 -0.60471 -0.00000




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


 Linear response to external field, progress :
  Direction:   3
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      0.5944: real time      0.5944
    HAMIL1:  cpu time      0.4797: real time      0.4799
    LRDIAG:  cpu time      0.0225: real time      0.0225
    LRDIIS:  cpu time      1.4653: real time      1.4655
    LRDIAG:  cpu time      0.0100: real time      0.0099
    --------------------------------------------
      LOOP:  cpu time      2.5720: real time      2.5723

 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 =        -0.74582930
  ---------------------------------------------------
  free energy    TOTEN  =        -0.74582930 eV

  energy without entropy =       -0.74582930


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


   POT+DIJ:  cpu time      0.5907: real time      0.5907
    HAMIL1:  cpu time      0.4782: real time      0.4783
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      2.0407: real time      2.0410
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      3.3235: real time      3.3241

 Broyden mixing:
  rms(total) = 0.17081E+00    rms(broyden)= 0.17081E+00
  rms(prec ) = 0.38991E+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 =        -0.82795502
  ---------------------------------------------------
  free energy    TOTEN  =        -0.82795502 eV

  energy without entropy =       -0.82795502


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


   POT+DIJ:  cpu time      0.5814: real time      0.5815
    HAMIL1:  cpu time      0.4790: real time      0.4790
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      2.0075: real time      2.0079
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      3.2824: real time      3.2830

 Broyden mixing:
  rms(total) = 0.96878E-01    rms(broyden)= 0.96878E-01
  rms(prec ) = 0.20225E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1379
  2.1379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.01588179
  -V(xc)+E(xc)   XCENC  =         0.00010260
  PAW double counting   =         0.15144339       -0.15175378
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.78934262
  ---------------------------------------------------
  free energy    TOTEN  =        -0.80543219 eV

  energy without entropy =       -0.80543219


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


   POT+DIJ:  cpu time      0.5907: real time      0.5907
    HAMIL1:  cpu time      0.4791: real time      0.4792
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      2.0266: real time      2.0269
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      3.3104: real time      3.3108

 Broyden mixing:
  rms(total) = 0.23844E-01    rms(broyden)= 0.23844E-01
  rms(prec ) = 0.54146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9397
  1.7326  2.1468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.06054723
  -V(xc)+E(xc)   XCENC  =         0.00045494
  PAW double counting   =         0.63078822       -0.63172874
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.76973909
  ---------------------------------------------------
  free energy    TOTEN  =        -0.83077189 eV

  energy without entropy =       -0.83077189


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


   POT+DIJ:  cpu time      0.5909: real time      0.5911
    HAMIL1:  cpu time      0.4788: real time      0.4790
    LRDIAG:  cpu time      0.0225: real time      0.0225
    LRDIIS:  cpu time      2.0120: real time      2.0123
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      3.2963: real time      3.2970

 Broyden mixing:
  rms(total) = 0.69696E-02    rms(broyden)= 0.69696E-02
  rms(prec ) = 0.95498E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2081
  1.5386  2.5429  2.5429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07716776
  -V(xc)+E(xc)   XCENC  =         0.00065672
  PAW double counting   =         0.76984935       -0.77098213
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77221728
  ---------------------------------------------------
  free energy    TOTEN  =        -0.84986109 eV

  energy without entropy =       -0.84986109


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


   POT+DIJ:  cpu time      0.5903: real time      0.5905
    HAMIL1:  cpu time      0.4788: real time      0.4790
    LRDIAG:  cpu time      0.0225: real time      0.0225
    LRDIIS:  cpu time      2.0372: real time      2.0375
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      3.3211: real time      3.3217

 Broyden mixing:
  rms(total) = 0.87105E-03    rms(broyden)= 0.87104E-03
  rms(prec ) = 0.16457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9622
  1.0495  1.5189  2.8875  2.3930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07891345
  -V(xc)+E(xc)   XCENC  =         0.00068330
  PAW double counting   =         0.69108043       -0.69218883
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77328620
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85262474 eV

  energy without entropy =       -0.85262474


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


   POT+DIJ:  cpu time      0.5813: real time      0.5815
    HAMIL1:  cpu time      0.4786: real time      0.4786
    LRDIAG:  cpu time      0.0226: real time      0.0226
    LRDIIS:  cpu time      2.0588: real time      2.0592
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      3.3337: real time      3.3343

 Broyden mixing:
  rms(total) = 0.16928E-03    rms(broyden)= 0.16928E-03
  rms(prec ) = 0.44818E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0078
  0.9658  2.9933  2.4891  2.0679  1.5230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07933944
  -V(xc)+E(xc)   XCENC  =         0.00069012
  PAW double counting   =         0.68033441       -0.68144390
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77354849
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85330730 eV

  energy without entropy =       -0.85330730


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


   POT+DIJ:  cpu time      0.5817: real time      0.5817
    HAMIL1:  cpu time      0.4790: real time      0.4791
    LRDIAG:  cpu time      0.0225: real time      0.0225
    LRDIIS:  cpu time      2.0447: real time      2.0451
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0054: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      3.3202: real time      3.3208

 Broyden mixing:
  rms(total) = 0.92999E-04    rms(broyden)= 0.92999E-04
  rms(prec ) = 0.10903E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8568
  3.0079  2.4039  2.4039  1.5220  0.9589  0.8440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07933881
  -V(xc)+E(xc)   XCENC  =         0.00069065
  PAW double counting   =         0.67931859       -0.68043171
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77361391
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85337519 eV

  energy without entropy =       -0.85337519


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


   POT+DIJ:  cpu time      0.5815: real time      0.5816
    HAMIL1:  cpu time      0.4788: real time      0.4788
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      1.9408: real time      1.9411
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      3.2159: real time      3.2164

 Broyden mixing:
  rms(total) = 0.29692E-04    rms(broyden)= 0.29692E-04
  rms(prec ) = 0.50743E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9847
  3.0879  2.6316  2.6316  2.0885  1.5188  1.0054  0.9295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07934617
  -V(xc)+E(xc)   XCENC  =         0.00069074
  PAW double counting   =         0.68009324       -0.68120664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77361417
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85338301 eV

  energy without entropy =       -0.85338301


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


   POT+DIJ:  cpu time      0.5814: real time      0.5814
    HAMIL1:  cpu time      0.4791: real time      0.4791
    LRDIAG:  cpu time      0.0225: real time      0.0225
    LRDIIS:  cpu time      1.7854: real time      1.7856
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      3.0607: real time      3.0610

 Broyden mixing:
  rms(total) = 0.67635E-05    rms(broyden)= 0.67635E-05
  rms(prec ) = 0.81258E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8615
  3.1276  2.7187  2.4366  2.1063  1.5207  0.9336  1.0244  1.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07934479
  -V(xc)+E(xc)   XCENC  =         0.00069077
  PAW double counting   =         0.68048004       -0.68159303
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77362056
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85338757 eV

  energy without entropy =       -0.85338757


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


   POT+DIJ:  cpu time      0.5905: real time      0.5906
    HAMIL1:  cpu time      0.4788: real time      0.4789
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      1.3009: real time      1.3010
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      2.5849: real time      2.5853

 Broyden mixing:
  rms(total) = 0.11273E-05    rms(broyden)= 0.11273E-05
  rms(prec ) = 0.28041E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9173
  3.1232  2.7060  2.4700  2.4700  2.0283  1.5202  1.0000  1.0000  0.9384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07934385
  -V(xc)+E(xc)   XCENC  =         0.00069076
  PAW double counting   =         0.68040709       -0.68152005
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77362049
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85338653 eV

  energy without entropy =       -0.85338653


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


   POT+DIJ:  cpu time      0.5815: real time      0.5816
    HAMIL1:  cpu time      0.4781: real time      0.4781
    LRDIAG:  cpu time      0.0224: real time      0.0224
    LRDIIS:  cpu time      0.9143: real time      0.9145
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      2.1888: real time      2.1891

 Broyden mixing:
  rms(total) = 0.24766E-06    rms(broyden)= 0.24765E-06
  rms(prec ) = 0.50697E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8693
  3.1836  2.8200  2.5025  2.5025  2.1123  1.5201  0.9253  0.9705  1.0411  1.1155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.07934377
  -V(xc)+E(xc)   XCENC  =         0.00069076
  PAW double counting   =         0.68040532       -0.68151826
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.77362013
  ---------------------------------------------------
  free energy    TOTEN  =        -0.85338608 eV

  energy without entropy =       -0.85338608


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


 change of polarisation eV/A/(eV/A) component  3 :     0.351     0.219     1.584
 dielectric tensor                  component  3 :     1.568     0.978     8.084


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


    FORLOC:  cpu time      0.0087: real time      0.0087
    FORNL :  cpu time      0.0643: real time      0.0644
    STRESS:  cpu time      0.2718: real time      0.2718
    FORCOR:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0087: real time      0.0087
    FORNL :  cpu time      0.0643: real time      0.0643
    STRESS:  cpu time      0.2719: real time      0.2720
    FORCOR:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORNLD:  cpu time      0.1609: real time      0.1609

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (e Angst)
 -----------------------------------------------------------------------------
     0.00068 -1.98737  0.00000           (  0.00000  0.03969  0.00000)
    -1.98737  0.00068  0.00000           (  0.03969  0.00000  0.00000)
     0.00000  0.00000 -0.00187           (  0.00000  0.00000 -0.00000)

 PIEZOELECTRIC TENSOR FIELD DIRECTION 3  (C/m^2)
 -----------------------------------------------------------------------------
     0.00027 -0.78679  0.00000
    -0.78679  0.00027  0.00000
     0.00000  0.00000 -0.00074


      POSITION         DIRECTION 3           BORN EFFECTIVE CHARGE    (rigid.aug.   ionic)
 -----------------------------------------------------------------------------------------
      1.36250      1.36250      1.36250    -0.00000 -0.00000 -2.71020 (  0.81362  6.00000)
      0.00000      0.00000      0.00000    -0.00000 -0.00000  2.10544 ( -8.04794 12.00000)
 -----------------------------------------------------------------------------------------
    total drift (improves with k-points):  -0.00000 -0.00000 -0.60476




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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations



 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           8.083465     0.000000    -0.000000
           0.000000     8.083465    -0.000000
          -0.000000    -0.000000     8.083465
 ------------------------------------------------------



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


 Linear response:
   Degrees of freedom DOF   =            2
 Linear response progress:
  Degree of freedom:   1/  2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      1.2378: real time      1.2381
    HAMIL1:  cpu time      0.4820: real time      0.4822
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      2.6644: real time      2.6647
    LRDIAG:  cpu time      0.0100: real time      0.0100
    --------------------------------------------
      LOOP:  cpu time      4.4053: real time      4.4061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04983700
  -V(xc)+E(xc)   XCENC  =         0.00016865
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05683525
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10650360 eV

  energy without entropy =       -0.10650360


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


   POT+DIJ:  cpu time      1.2385: real time      1.2389
    HAMIL1:  cpu time      0.4815: real time      0.4816
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      1.9058: real time      1.9062
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      3.8441: real time      3.8449

 Broyden mixing:
  rms(total) = 0.80315E+00    rms(broyden)= 0.80310E+00
  rms(prec ) = 0.13867E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.04983700
  -V(xc)+E(xc)   XCENC  =         0.00016865
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05550043
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10516878 eV

  energy without entropy =       -0.10516878


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


   POT+DIJ:  cpu time      1.2358: real time      1.2362
    HAMIL1:  cpu time      0.4823: real time      0.4823
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      2.0124: real time      2.0127
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      3.9489: real time      3.9496

 Broyden mixing:
  rms(total) = 0.39925E+00    rms(broyden)= 0.39924E+00
  rms(prec ) = 0.72795E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7695
  1.7695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05180398
  -V(xc)+E(xc)   XCENC  =         0.00017556
  PAW double counting   =         0.00106380       -0.00106422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05394209
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10557093 eV

  energy without entropy =       -0.10557093


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


   POT+DIJ:  cpu time      1.2364: real time      1.2366
    HAMIL1:  cpu time      0.4806: real time      0.4807
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      2.0338: real time      2.0342
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      3.9691: real time      3.9698

 Broyden mixing:
  rms(total) = 0.86658E-01    rms(broyden)= 0.86658E-01
  rms(prec ) = 0.16247E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8575
  1.2760  2.4390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05348692
  -V(xc)+E(xc)   XCENC  =         0.00018241
  PAW double counting   =         0.00285850       -0.00285948
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05275326
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10605876 eV

  energy without entropy =       -0.10605876


----------------------------------------- Iteration    4(   5)  ---------------------------------------


   POT+DIJ:  cpu time      1.2371: real time      1.2374
    HAMIL1:  cpu time      0.4822: real time      0.4822
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      2.0155: real time      2.0158
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      3.9534: real time      3.9542

 Broyden mixing:
  rms(total) = 0.43764E-01    rms(broyden)= 0.43764E-01
  rms(prec ) = 0.48422E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6812
  2.4751  1.7533  0.8152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05348851
  -V(xc)+E(xc)   XCENC  =         0.00018299
  PAW double counting   =         0.00284175       -0.00284257
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05281547
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10612181 eV

  energy without entropy =       -0.10612181


----------------------------------------- Iteration    4(   6)  ---------------------------------------


   POT+DIJ:  cpu time      1.2370: real time      1.2373
    HAMIL1:  cpu time      0.4821: real time      0.4822
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      2.0665: real time      2.0669
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      4.0041: real time      4.0048

 Broyden mixing:
  rms(total) = 0.26814E-01    rms(broyden)= 0.26814E-01
  rms(prec ) = 0.29157E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9064
  0.9901  1.4651  2.5852  2.5852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05342700
  -V(xc)+E(xc)   XCENC  =         0.00018280
  PAW double counting   =         0.00258659       -0.00258731
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05286566
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10611059 eV

  energy without entropy =       -0.10611059


----------------------------------------- Iteration    4(   7)  ---------------------------------------


   POT+DIJ:  cpu time      1.2361: real time      1.2364
    HAMIL1:  cpu time      0.4821: real time      0.4822
    LRDIAG:  cpu time      0.0103: real time      0.0103
    LRDIIS:  cpu time      2.0095: real time      2.0100
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      3.9463: real time      3.9471

 Broyden mixing:
  rms(total) = 0.10582E-02    rms(broyden)= 0.10581E-02
  rms(prec ) = 0.15574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7035
  2.7309  2.4044  1.4964  0.8950  0.9907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05344221
  -V(xc)+E(xc)   XCENC  =         0.00018281
  PAW double counting   =         0.00223443       -0.00223505
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05285160
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10611161 eV

  energy without entropy =       -0.10611161


----------------------------------------- Iteration    4(   8)  ---------------------------------------


   POT+DIJ:  cpu time      1.2450: real time      1.2452
    HAMIL1:  cpu time      0.4817: real time      0.4818
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      2.0000: real time      2.0003
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      3.9453: real time      3.9460

 Broyden mixing:
  rms(total) = 0.37098E-03    rms(broyden)= 0.37098E-03
  rms(prec ) = 0.79694E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8329
  2.8692  2.3581  2.3581  1.4978  0.9730  0.9411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.05344283
  -V(xc)+E(xc)   XCENC  =         0.00018281
  PAW double counting   =         0.00224112       -0.00224174
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        -0.05285133
  ---------------------------------------------------
  free energy    TOTEN  =        -0.10611197 eV

  energy without entropy =       -0.10611197

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0005      0.00000
      2       0.4466      0.00000
      3       0.0011      0.00000
      4      -0.4476      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.1729     -0.00000
      8      -0.0000      0.00000
      9      -0.1714      0.00000
     10       0.0002      0.00000
     11       0.4046      0.00000
     12      -0.0589      0.00000
     13      -0.3452      0.00000
     14       0.0000      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000
     17       0.0008      0.00000
     18       1.4528      0.00000
     19      -1.4534      0.00000
     20      -0.0001      0.00000
     21       0.0492      0.00000
     22       0.0002      0.00000
     23      -0.0483      0.00000
     24       0.0329      0.00000

 k-point   2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0883      0.00000
      2       0.5068      0.00000
      3      -0.0099      0.00000
      4      -0.6408      0.00000
      5       0.0581      0.00000
      6       0.0053      0.00000
      7       0.7808      0.00000
      8      -0.9823      0.00000
      9       0.9934      0.00000
     10      -0.5798      0.00000
     11      -0.2684      0.00000
     12      -2.1459      0.00000
     13       1.1214      0.00000
     14       0.1754      0.00000
     15       1.1356      0.00000
     16      -0.2342      0.00000
     17      -0.1565      0.00000
     18       1.6422      0.00000
     19      -0.4929      0.00000
     20      -1.0955      0.00000
     21      -0.0425      0.00000
     22       1.2882      0.00000
     23       0.5015      0.00000
     24      -0.3226      0.00000

 k-point   3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.2215      0.00000
      2      -0.2497      0.00000
      3      -0.5510      0.00000
      4       0.0959      0.00000
      5      -0.0433      0.00000
      6       0.0970      0.00000
      7       1.4292      0.00000
      8      -1.0967      0.00000
      9       1.6028      0.00000
     10      -0.9101      0.00000
     11      -3.1097      0.00000
     12       1.6319      0.00000
     13      -0.5852      0.00000
     14       0.2894      0.00000
     15       1.3325      0.00000
     16      -1.4929      0.00000
     17      -0.0419      0.00000
     18       1.5284      0.00000
     19       2.0614      0.00000
     20      -1.7365      0.00000
     21       1.3585      0.00000
     22      -0.0366      0.00000
     23       1.7087      0.00000
     24      -0.4447      0.00000

 k-point   4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0001      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0003      0.00000
      8       0.0004      0.00000
      9       0.0004      0.00000
     10       0.0003      0.00000
     11       0.0001      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0003      0.00000
     16      -0.0000      0.00000
     17       0.0001      0.00000
     18       0.0001      0.00000
     19       0.0001      0.00000
     20       0.0003      0.00000
     21       0.0003      0.00000
     22       0.0003      0.00000
     23       0.0002      0.00000
     24       0.0001      0.00000

 k-point   5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.1148      0.00000
      2      -0.2069      0.00000
      3      -0.1849      0.00000
      4      -0.2195      0.00000
      5       0.0368      0.00000
      6       0.2546      0.00000
      7       1.3098      0.00000
      8      -0.9663      0.00000
      9       0.3985      0.00000
     10      -0.2474      0.00000
     11       0.4562      0.00000
     12      -1.1107      0.00000
     13      -1.3207      0.00000
     14       0.8943      0.00000
     15       0.6969      0.00000
     16       0.7111      0.00000
     17      -0.7747      0.00000
     18       1.6205      0.00000
     19      -0.3378      0.00000
     20      -0.4669      0.00000
     21       0.0680      0.00000
     22       0.0187      0.00000
     23      -1.1693      0.00000
     24       0.5148      0.00000

 k-point   6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0001      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0003      0.00000
      8       0.0003      0.00000
      9       0.0005      0.00000
     10       0.0002      0.00000
     11       0.0002      0.00000
     12       0.0002      0.00000
     13       0.0002      0.00000
     14       0.0002      0.00000
     15       0.0002      0.00000
     16       0.0003      0.00000
     17       0.0001      0.00000
     18       0.0001      0.00000
     19       0.0004      0.00000
     20       0.0003      0.00000
     21       0.0001      0.00000
     22       0.0003      0.00000
     23       0.0002      0.00000
     24       0.0002      0.00000

 k-point   7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0001      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.0004      0.00000
      9       0.0004      0.00000
     10       0.0001      0.00000
     11       0.0002      0.00000
     12       0.0004      0.00000
     13       0.0003      0.00000
     14       0.0002      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000
     17       0.0003      0.00000
     18       0.0002      0.00000
     19       0.0002      0.00000
     20       0.0001      0.00000
     21       0.0001      0.00000
     22       0.0001      0.00000
     23       0.0002      0.00000
     24       0.3476      0.00000

 k-point   8 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4      -0.0000      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7       0.0003      0.00000
      8       0.0002      0.00000
      9       0.0005      0.00000
     10       0.0002      0.00000
     11       0.0003      0.00000
     12       0.0001      0.00000
     13       0.0002      0.00000
     14       0.0003      0.00000
     15       0.0003      0.00000
     16       0.0003      0.00000
     17       0.0003      0.00000
     18       0.0002      0.00000
     19       0.0002      0.00000
     20       0.0002      0.00000
     21       0.0002      0.00000
     22       0.0001      0.00000
     23       0.0001      0.00000
     24       0.0002      0.00000

 k-point   9 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.0894      0.00000
      2      -0.5066      0.00000
      3       0.4858      0.00000
      4       0.1650      0.00000
      5      -0.0231      0.00000
      6      -0.0404      0.00000
      7      -0.7802      0.00000
      8      -0.3911      0.00000
      9       0.3819      0.00000
     10       0.5802      0.00000
     11       0.2689      0.00000
     12      -0.4450      0.00000
     13       1.4701      0.00000
     14      -0.5328      0.00000
     15      -0.7773      0.00000
     16       0.2343      0.00000
     17       0.1567      0.00000
     18      -0.1555      0.00000
     19      -0.9932      0.00000
     20       1.0961      0.00000
     21      -0.5784      0.00000
     22      -0.6662      0.00000
     23      -0.5016      0.00000
     24       1.2603      0.00000

 k-point  10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1       0.2227      0.00000
      2       0.4769      0.00000
      3       0.3239      0.00000
      4       0.0068      0.00000
      5      -0.0594      0.00000
      6      -0.0969      0.00000
      7      -1.4287      0.00000
      8      -0.8799      0.00000
      9       0.3758      0.00000
     10       0.9105      0.00000
     11      -0.7646      0.00000
     12       2.2429      0.00000
     13       0.5856      0.00000
     14      -0.2891      0.00000
     15       0.9896      0.00000
     16      -0.8281      0.00000
     17       0.0424      0.00000
     18      -1.8838      0.00000
     19      -1.7052      0.00000
     20       1.7367      0.00000
     21      -0.3523      0.00000
     22      -0.9685      0.00000
     23      -1.7084      0.00000
     24       0.4734      0.00000

 k-point  11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0000      0.00000
      3       0.6981      0.00000
      4      -0.6980      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0003      0.00000
      8      -0.6192      0.00000
      9       0.6200      0.00000
     10       0.0003      0.00000
     11       0.0001      0.00000
     12       0.5851      0.00000
     13      -0.5846      0.00000
     14       0.0002      0.00000
     15       0.0003      0.00000
     16       0.0000      0.00000
     17       0.0001      0.00000
     18       1.9378      0.00000
     19      -1.9377      0.00000
     20       0.3398      0.00000
     21      -0.3392      0.00000
     22       0.0003      0.00000
     23       0.0002      0.00000
     24       0.0001      0.00000

 k-point  12 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1       0.1118      0.00000
      2       0.3139      0.00000
      3       0.6464      0.00000
      4      -0.6554      0.00000
      5       0.0140      0.00000
      6      -0.1233      0.00000
      7      -0.5603      0.00000
      8      -1.0075      0.00000
      9       0.7127      0.00000
     10       1.7956      0.00000
     11      -0.3196      0.00000
     12       0.0046      0.00000
     13      -1.4093      0.00000
     14       0.6461      0.00000
     15       1.2019      0.00000
     16      -0.2917      0.00000
     17      -0.1145      0.00000
     18      -0.9001      0.00000
     19       0.0805      0.00000
     20      -1.2106      0.00000
     21      -1.2507      0.00000
     22       0.4030      0.00000
     23       0.1086      0.00000
     24       1.9186      0.00000

 k-point  13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1       0.1160      0.00000
      2       0.2070      0.00000
      3       0.1849      0.00000
      4       0.2195      0.00000
      5      -0.0368      0.00000
      6      -0.2546      0.00000
      7      -1.3094      0.00000
      8       0.9670      0.00000
      9      -0.3977      0.00000
     10       0.2477      0.00000
     11      -0.4557      0.00000
     12       1.1112      0.00000
     13       1.3211      0.00000
     14      -0.8938      0.00000
     15      -0.6963      0.00000
     16      -0.7105      0.00000
     17       0.7749      0.00000
     18      -1.6200      0.00000
     19       0.3385      0.00000
     20       0.4673      0.00000
     21      -0.0677      0.00000
     22      -0.0182      0.00000
     23       1.1696      0.00000
     24      -0.5145      0.00000

 k-point  14 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -0.1106      0.00000
      2      -0.3138      0.00000
      3      -0.6463      0.00000
      4       0.6554      0.00000
      5      -0.0140      0.00000
      6       0.1233      0.00000
      7       0.5608      0.00000
      8       1.0082      0.00000
      9      -0.7118      0.00000
     10      -1.7954      0.00000
     11       0.3200      0.00000
     12      -0.0041      0.00000
     13       1.4097      0.00000
     14      -0.6456      0.00000
     15      -1.2013      0.00000
     16       0.2922      0.00000
     17       0.1147      0.00000
     18       0.9006      0.00000
     19      -0.0798      0.00000
     20       1.2109      0.00000
     21       1.2509      0.00000
     22      -0.4025      0.00000
     23      -0.1082      0.00000
     24      -1.9184      0.00000

 k-point  15 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1       0.2091      0.00000
      2       0.4231      0.00000
      3       0.6277      0.00000
      4      -0.2201      0.00000
      5      -0.0296      0.00000
      6      -0.3881      0.00000
      7      -1.6986      0.00000
      8      -0.6512      0.00000
      9       1.0452      0.00000
     10       1.0172      0.00000
     11       1.2729      0.00000
     12       1.6042      0.00000
     13      -2.1358      0.00000
     14       0.8857      0.00000
     15      -1.5963      0.00000
     16      -1.6741      0.00000
     17       0.6160      0.00000
     18       0.5610      0.00000
     19      -1.3075      0.00000
     20      -0.3932      0.00000
     21       0.6620      0.00000
     22      -0.3417      0.00000
     23      -0.5610      0.00000
     24       1.7680      0.00000

 k-point  16 :      -0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -0.2080      0.00000
      2      -0.4231      0.00000
      3      -0.6276      0.00000
      4       0.2202      0.00000
      5       0.0295      0.00000
      6       0.3881      0.00000
      7       1.6991      0.00000
      8       0.6520      0.00000
      9      -1.0443      0.00000
     10      -1.0168      0.00000
     11      -1.2725      0.00000
     12      -1.6037      0.00000
     13       2.1361      0.00000
     14      -0.8852      0.00000
     15       1.5965      0.00000
     16       1.6747      0.00000
     17      -0.6159      0.00000
     18      -0.5607      0.00000
     19       1.3083      0.00000
     20       0.3939      0.00000
     21      -0.6618      0.00000
     22       0.3423      0.00000
     23       0.5613      0.00000
     24      -1.7676      0.00000

 k-point  17 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0001      0.00000
      3       0.7467      0.00000
      4      -0.7467      0.00000
      5      -0.0000      0.00000
      6      -0.0000      0.00000
      7       0.0002      0.00000
      8      -0.4326      0.00000
      9       0.4334      0.00000
     10       0.0000      0.00000
     11       0.0001      0.00000
     12       0.0005      0.00000
     13       1.5035      0.00000
     14      -1.5030      0.00000
     15       0.0003      0.00000
     16       0.6951      0.00000
     17      -0.6944      0.00000
     18       0.0001      0.00000
     19       0.0002      0.00000
     20       0.0002      0.00000
     21       1.6117      0.00000
     22      -1.6117      0.00000
     23       0.0002      0.00000
     24      -0.1918      0.00000

 k-point  18 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.0006      0.00000
      2       0.0000      0.00000
      3       0.0000      0.00000
      4       0.0000      0.00000
      5      -0.0000      0.00000
      6       0.0000      0.00000
      7       0.0002      0.00000
      8       0.0004      0.00000
      9       0.0003      0.00000
     10       0.0002      0.00000
     11       0.0003      0.00000
     12       0.0002      0.00000
     13       0.0003      0.00000
     14       0.0002      0.00000
     15       0.0003      0.00000
     16       0.0002      0.00000
     17       0.0003      0.00000
     18       0.0002      0.00000
     19       0.0003      0.00000
     20       0.0003      0.00000
     21       0.0003      0.00000
     22       0.0001      0.00000
     23       0.0001      0.00000
     24       0.0002      0.00000


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


    FORLOC:  cpu time      0.0091: real time      0.0091
    FORNL :  cpu time      0.0640: real time      0.0640
    STRESS:  cpu time      0.2720: real time      0.2720
    FORCOR:  cpu time      0.1298: real time      0.1298
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0091: real time      0.0091
    FORNL :  cpu time      0.0640: real time      0.0640
    STRESS:  cpu time      0.2723: real time      0.2723
    FORCOR:  cpu time      0.1294: real time      0.1294
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0091: real time      0.0090
    FORNL :  cpu time      0.0640: real time      0.0640
    STRESS:  cpu time      0.2720: real time      0.2721
    FORCOR:  cpu time      0.1344: real time      0.1344
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0090: real time      0.0090
    FORNL :  cpu time      0.0636: real time      0.0636
    STRESS:  cpu time      0.2722: real time      0.2724
    FORCOR:  cpu time      0.1267: real time      0.1267
    OFIELD:  cpu time      0.0002: real time      0.0002

 INTERNAL STRAIN TENSOR  FOR ION    1  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
     0.00668 -0.00000  0.00000
     0.00000  0.00313 -4.63676
    -0.00000 -4.63676  0.00313


 POSITION                   FORCE-CONSTANT FOR ION    1 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.36250      1.36250      1.36250        -5.311391     -0.000000     -0.000000
      0.00000      0.00000      0.00000         5.311391      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    1 DIRECTION 1 :  -2.710  -0.000  -0.000
                   rigid augmentation           :   0.814   0.000   0.000
                   ionic contribution           :   6.000   0.000   0.000
                   Berry contribution           :  -9.524  -0.000  -0.000


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


 Linear response progress:
  Degree of freedom:   2/  2
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations



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


   POT+DIJ:  cpu time      1.2461: real time      1.2463
    HAMIL1:  cpu time      0.4957: real time      0.4957
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      1.4336: real time      1.4339
    LRDIAG:  cpu time      0.0100: real time      0.0100
    --------------------------------------------
      LOOP:  cpu time      3.1963: real time      3.1969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00837034
  -V(xc)+E(xc)   XCENC  =         0.00006012
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.20337542
  ---------------------------------------------------
  free energy    TOTEN  =        -0.21168565 eV

  energy without entropy =       -0.21168565


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


   POT+DIJ:  cpu time      1.2383: real time      1.2385
    HAMIL1:  cpu time      0.4939: real time      0.4940
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      1.9254: real time      1.9257
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      3.8761: real time      3.8767

 Broyden mixing:
  rms(total) = 0.54767E+00    rms(broyden)= 0.54757E+00
  rms(prec ) = 0.69835E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00837034
  -V(xc)+E(xc)   XCENC  =         0.00006012
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.20153468
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20984490 eV

  energy without entropy =       -0.20984490


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


   POT+DIJ:  cpu time      1.2364: real time      1.2366
    HAMIL1:  cpu time      0.4945: real time      0.4947
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      2.1540: real time      2.1544
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      4.1037: real time      4.1044

 Broyden mixing:
  rms(total) = 0.32469E+00    rms(broyden)= 0.32468E+00
  rms(prec ) = 0.42168E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4409
  2.4409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00793416
  -V(xc)+E(xc)   XCENC  =         0.00005613
  PAW double counting   =         0.00037385       -0.00037431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.20165528
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20953378 eV

  energy without entropy =       -0.20953378


----------------------------------------- Iteration    7(   4)  ---------------------------------------


   POT+DIJ:  cpu time      1.2371: real time      1.2374
    HAMIL1:  cpu time      0.4944: real time      0.4946
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      2.0646: real time      2.0649
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      4.0147: real time      4.0154

 Broyden mixing:
  rms(total) = 0.14582E-01    rms(broyden)= 0.14574E-01
  rms(prec ) = 0.31737E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7463
  0.9565  2.5360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00731875
  -V(xc)+E(xc)   XCENC  =         0.00005059
  PAW double counting   =         0.00213406       -0.00213519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.20184015
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20910945 eV

  energy without entropy =       -0.20910945


----------------------------------------- Iteration    7(   5)  ---------------------------------------


   POT+DIJ:  cpu time      1.2465: real time      1.2467
    HAMIL1:  cpu time      0.4947: real time      0.4948
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      2.2328: real time      2.2331
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      4.1928: real time      4.1934

 Broyden mixing:
  rms(total) = 0.80669E-02    rms(broyden)= 0.80663E-02
  rms(prec ) = 0.15130E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0163
  1.0051  2.4744  2.5693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00730004
  -V(xc)+E(xc)   XCENC  =         0.00005039
  PAW double counting   =         0.00224497       -0.00224585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.20184537
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20909590 eV

  energy without entropy =       -0.20909590


----------------------------------------- Iteration    7(   6)  ---------------------------------------


   POT+DIJ:  cpu time      1.2462: real time      1.2464
    HAMIL1:  cpu time      0.4947: real time      0.4948
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      2.1318: real time      2.1323
    LRDIAG:  cpu time      0.0100: real time      0.0100
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      4.0916: real time      4.0924

 Broyden mixing:
  rms(total) = 0.17415E-02    rms(broyden)= 0.17414E-02
  rms(prec ) = 0.38102E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8784
  2.6751  2.4461  1.0321  1.3603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00730260
  -V(xc)+E(xc)   XCENC  =         0.00005038
  PAW double counting   =         0.00225410       -0.00225473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.20184471
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20909757 eV

  energy without entropy =       -0.20909757


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


   POT+DIJ:  cpu time      1.2376: real time      1.2378
    HAMIL1:  cpu time      0.4946: real time      0.4946
    LRDIAG:  cpu time      0.0102: real time      0.0102
    LRDIIS:  cpu time      2.2053: real time      2.2057
    LRDIAG:  cpu time      0.0099: real time      0.0099
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      4.1562: real time      4.1570

 Broyden mixing:
  rms(total) = 0.53826E-03    rms(broyden)= 0.53825E-03
  rms(prec ) = 0.94714E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8617
  2.9196  2.5223  1.8470  0.9566  1.0629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  -Hartree energ DENC   =        -0.00730076
  -V(xc)+E(xc)   XCENC  =         0.00005036
  PAW double counting   =         0.00224833       -0.00224895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.20184578
  ---------------------------------------------------
  free energy    TOTEN  =        -0.20909679 eV

  energy without entropy =       -0.20909679

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.4468      0.00000
      3      -0.0014      0.00000
      4       0.4473      0.00000
      5      -0.0003      0.00000
      6      -0.0003      0.00000
      7      -0.1725      0.00000
      8       0.0004     -0.00000
      9       0.1717     -0.00000
     10      -0.0001      0.00000
     11      -0.4045      0.00000
     12       0.0590      0.00000
     13       0.3454      0.00000
     14      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0001      0.00000
     17      -0.0007      0.00000
     18      -1.4531      0.00000
     19       1.4538      0.00000
     20       0.0000      0.00000
     21      -0.0487      0.00000
     22       0.0001      0.00000
     23       0.0484      0.00000
     24      -0.0326      0.00000

 k-point   2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0887      0.00000
      2      -0.5070      0.00000
      3       0.0097      0.00000
      4       0.6405      0.00000
      5      -0.0585      0.00000
      6      -0.0057      0.00000
      7      -0.7805      0.00000
      8       0.9823      0.00000
      9      -0.9929      0.00000
     10       0.5798      0.00000
     11       0.2687      0.00000
     12       2.1459      0.00000
     13      -1.1214      0.00000
     14      -0.1753      0.00000
     15      -1.1352      0.00000
     16       0.2344      0.00000
     17       0.1566      0.00000
     18      -1.6424      0.00000
     19       0.4931      0.00000
     20       1.0960      0.00000
     21       0.0425      0.00000
     22      -1.2878      0.00000
     23      -0.5016      0.00000
     24       0.3228      0.00000

 k-point   3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.2220      0.00000
      2       0.2495      0.00000
      3       0.5507      0.00000
      4      -0.0963      0.00000
      5       0.0430      0.00000
      6      -0.0973      0.00000
      7      -1.4288      0.00000
      8       1.0968      0.00000
      9      -1.6023      0.00000
     10       0.9101      0.00000
     11       3.1096      0.00000
     12      -1.6320      0.00000
     13       0.5854      0.00000
     14      -0.2891      0.00000
     15      -1.3320      0.00000
     16       1.4930      0.00000
     17       0.0424      0.00000
     18      -1.5285      0.00000
     19      -2.0610      0.00000
     20       1.7366      0.00000
     21      -1.3588      0.00000
     22       0.0371      0.00000
     23      -1.7084      0.00000
     24       0.4448      0.00000

 k-point   4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0003      0.00000
      3      -0.0003      0.00000
      4      -0.0003      0.00000
      5      -0.0003      0.00000
      6      -0.0003      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.0001      0.00000
     13      -0.0001      0.00000
     14      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0000      0.00000
     17      -0.0000      0.00000
     18      -0.0000      0.00000
     19      -0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0000      0.00000

 k-point   5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.1153      0.00000
      2       0.2067      0.00000
      3       0.1846      0.00000
      4       0.2192      0.00000
      5      -0.0371      0.00000
      6      -0.2549      0.00000
      7      -1.3096      0.00000
      8       0.9664      0.00000
      9      -0.3982      0.00000
     10       0.2475      0.00000
     11      -0.4560      0.00000
     12       1.1108      0.00000
     13       1.3207      0.00000
     14      -0.8941      0.00000
     15      -0.6965      0.00000
     16      -0.7108      0.00000
     17       0.7750      0.00000
     18      -1.6202      0.00000
     19       0.3380      0.00000
     20       0.4670      0.00000
     21      -0.0680      0.00000
     22      -0.0186      0.00000
     23       1.1692      0.00000
     24      -0.5146      0.00000

 k-point   6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0003      0.00000
      3      -0.0003      0.00000
      4      -0.0003      0.00000
      5      -0.0003      0.00000
      6      -0.0003      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0001      0.00000
     11      -0.0001      0.00000
     12      -0.0001      0.00000
     13      -0.0000      0.00000
     14      -0.0001      0.00000
     15      -0.0001      0.00000
     16      -0.0001      0.00000
     17      -0.0000      0.00000
     18      -0.0000      0.00000
     19      -0.0001      0.00000
     20      -0.0001      0.00000
     21      -0.0000      0.00000
     22      -0.0001      0.00000
     23      -0.0000      0.00000
     24      -0.0001      0.00000

 k-point   7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.0003      0.00000
      4      -0.0003      0.00000
      5      -0.0003      0.00000
      6      -0.0003      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0001      0.00000
     12      -0.0001      0.00000
     13      -0.0001      0.00000
     14      -0.0001      0.00000
     15      -0.0000      0.00000
     16      -0.0001      0.00000
     17      -0.0001      0.00000
     18      -0.0001      0.00000
     19      -0.0000      0.00000
     20      -0.0001      0.00000
     21      -0.0000      0.00000
     22      -0.0000      0.00000
     23      -0.0000      0.00000
     24      -0.3476      0.00000

 k-point   8 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0003      0.00000
      3      -0.0003      0.00000
      4      -0.0003      0.00000
      5      -0.0003      0.00000
      6      -0.0003      0.00000
      7      -0.0001      0.00000
      8       0.0000      0.00000
      9      -0.0002      0.00000
     10      -0.0001      0.00000
     11      -0.0001      0.00000
     12      -0.0000      0.00000
     13      -0.0001      0.00000
     14      -0.0001      0.00000
     15      -0.0001      0.00000
     16      -0.0001      0.00000
     17      -0.0001      0.00000
     18      -0.0000      0.00000
     19      -0.0001      0.00000
     20      -0.0001      0.00000
     21      -0.0001      0.00000
     22      -0.0000      0.00000
     23      -0.0000      0.00000
     24      -0.0000      0.00000

 k-point   9 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.0889      0.00000
      2       0.5063      0.00000
      3      -0.4860      0.00000
      4      -0.1653      0.00000
      5       0.0227      0.00000
      6       0.0401      0.00000
      7       0.7802      0.00000
      8       0.3914      0.00000
      9      -0.3814      0.00000
     10      -0.5800      0.00000
     11      -0.2689      0.00000
     12       0.4452      0.00000
     13      -1.4699      0.00000
     14       0.5329      0.00000
     15       0.7774      0.00000
     16      -0.2345      0.00000
     17      -0.1567      0.00000
     18       0.1556      0.00000
     19       0.9935      0.00000
     20      -1.0962      0.00000
     21       0.5787      0.00000
     22       0.6664      0.00000
     23       0.5016      0.00000
     24      -1.2599      0.00000

 k-point  10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.2222      0.00000
      2      -0.4772      0.00000
      3      -0.3242      0.00000
      4      -0.0071      0.00000
      5       0.0591      0.00000
      6       0.0967      0.00000
      7       1.4287      0.00000
      8       0.8803      0.00000
      9      -0.3753      0.00000
     10      -0.9103      0.00000
     11       0.7648      0.00000
     12      -2.2427      0.00000
     13      -0.5855      0.00000
     14       0.2890      0.00000
     15      -0.9893      0.00000
     16       0.8281      0.00000
     17      -0.0425      0.00000
     18       1.8838      0.00000
     19       1.7055      0.00000
     20      -1.7367      0.00000
     21       0.3525      0.00000
     22       0.9691      0.00000
     23       1.7083      0.00000
     24      -0.4731      0.00000

 k-point  11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0002      0.00000
      3      -0.6984      0.00000
      4       0.6977      0.00000
      5      -0.0003      0.00000
      6      -0.0003      0.00000
      7      -0.0001      0.00000
      8       0.6193      0.00000
      9      -0.6195      0.00000
     10      -0.0001      0.00000
     11      -0.0000      0.00000
     12      -0.5851      0.00000
     13       0.5850      0.00000
     14      -0.0000      0.00000
     15      -0.0001      0.00000
     16      -0.0000      0.00000
     17      -0.0000      0.00000
     18      -1.9382      0.00000
     19       1.9381      0.00000
     20      -0.3392      0.00000
     21       0.3391      0.00000
     22      -0.0001      0.00000
     23      -0.0001      0.00000
     24      -0.0000      0.00000

 k-point  12 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -0.1113      0.00000
      2      -0.3142      0.00000
      3      -0.6467      0.00000
      4       0.6551      0.00000
      5      -0.0143      0.00000
      6       0.1230      0.00000
      7       0.5603      0.00000
      8       1.0077      0.00000
      9      -0.7122      0.00000
     10      -1.7953      0.00000
     11       0.3195      0.00000
     12      -0.0044      0.00000
     13       1.4096      0.00000
     14      -0.6461      0.00000
     15      -1.2015      0.00000
     16       0.2917      0.00000
     17       0.1145      0.00000
     18       0.9005      0.00000
     19      -0.0805      0.00000
     20       1.2111      0.00000
     21       1.2507      0.00000
     22      -0.4028      0.00000
     23      -0.1083      0.00000
     24      -1.9186      0.00000

 k-point  13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -0.1155      0.00000
      2      -0.2072      0.00000
      3      -0.1852      0.00000
      4      -0.2198      0.00000
      5       0.0365      0.00000
      6       0.2543      0.00000
      7       1.3093      0.00000
      8      -0.9666      0.00000
      9       0.3980      0.00000
     10      -0.2476      0.00000
     11       0.4559      0.00000
     12      -1.1109      0.00000
     13      -1.3208      0.00000
     14       0.8940      0.00000
     15       0.6963      0.00000
     16       0.7106      0.00000
     17      -0.7751      0.00000
     18       1.6201      0.00000
     19      -0.3381      0.00000
     20      -0.4671      0.00000
     21       0.0679      0.00000
     22       0.0185      0.00000
     23      -1.1693      0.00000
     24       0.5146      0.00000

 k-point  14 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.1111      0.00000
      2       0.3136      0.00000
      3       0.6460      0.00000
      4      -0.6558      0.00000
      5       0.0137      0.00000
      6      -0.1236      0.00000
      7      -0.5605      0.00000
      8      -1.0079      0.00000
      9       0.7119      0.00000
     10       1.7952      0.00000
     11      -0.3196      0.00000
     12       0.0043      0.00000
     13      -1.4097      0.00000
     14       0.6460      0.00000
     15       1.2014      0.00000
     16      -0.2918      0.00000
     17      -0.1145      0.00000
     18      -0.9006      0.00000
     19       0.0804      0.00000
     20      -1.2111      0.00000
     21      -1.2507      0.00000
     22       0.4027      0.00000
     23       0.1082      0.00000
     24       1.9185      0.00000

 k-point  15 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.2086      0.00000
      2      -0.4234      0.00000
      3      -0.6280      0.00000
      4       0.2198      0.00000
      5       0.0293      0.00000
      6       0.3879      0.00000
      7       1.6985      0.00000
      8       0.6516      0.00000
      9      -1.0446      0.00000
     10      -1.0168      0.00000
     11      -1.2730      0.00000
     12      -1.6042      0.00000
     13       2.1359      0.00000
     14      -0.8853      0.00000
     15       1.5962      0.00000
     16       1.6740      0.00000
     17      -0.6161      0.00000
     18      -0.5612      0.00000
     19       1.3078      0.00000
     20       0.3936      0.00000
     21      -0.6619      0.00000
     22       0.3421      0.00000
     23       0.5615      0.00000
     24      -1.7679      0.00000

 k-point  16 :      -0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.2084      0.00000
      2       0.4229      0.00000
      3       0.6273      0.00000
      4      -0.2204      0.00000
      5      -0.0299      0.00000
      6      -0.3885      0.00000
      7      -1.6988      0.00000
      8      -0.6518      0.00000
      9       1.0444      0.00000
     10       1.0166      0.00000
     11       1.2729      0.00000
     12       1.6040      0.00000
     13      -2.1360      0.00000
     14       0.8852      0.00000
     15      -1.5963      0.00000
     16      -1.6741      0.00000
     17       0.6160      0.00000
     18       0.5611      0.00000
     19      -1.3079      0.00000
     20      -0.3937      0.00000
     21       0.6618      0.00000
     22      -0.3422      0.00000
     23      -0.5616      0.00000
     24       1.7678      0.00000

 k-point  17 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0003      0.00000
      3      -0.7470      0.00000
      4       0.7463      0.00000
      5      -0.0003      0.00000
      6      -0.0003      0.00000
      7      -0.0001      0.00000
      8       0.4327      0.00000
      9      -0.4329      0.00000
     10      -0.0000      0.00000
     11      -0.0001      0.00000
     12      -0.0001      0.00000
     13      -1.5035      0.00000
     14       1.5033      0.00000
     15      -0.0001      0.00000
     16      -0.6944      0.00000
     17       0.6943      0.00000
     18      -0.0001      0.00000
     19      -0.0000      0.00000
     20      -0.0001      0.00000
     21      -1.6121      0.00000
     22       1.6121      0.00000
     23      -0.0000      0.00000
     24       0.1937      0.00000

 k-point  18 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -0.0001      0.00000
      2      -0.0003      0.00000
      3      -0.0003      0.00000
      4      -0.0004      0.00000
      5      -0.0003      0.00000
      6      -0.0003      0.00000
      7      -0.0001      0.00000
      8      -0.0001      0.00000
      9      -0.0001      0.00000
     10      -0.0000      0.00000
     11      -0.0001      0.00000
     12      -0.0000      0.00000
     13      -0.0000      0.00000
     14      -0.0001      0.00000
     15      -0.0001      0.00000
     16      -0.0000      0.00000
     17      -0.0000      0.00000
     18      -0.0000      0.00000
     19      -0.0001      0.00000
     20      -0.0001      0.00000
     21      -0.0000      0.00000
     22      -0.0000      0.00000
     23      -0.0000      0.00000
     24      -0.0000      0.00000


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


    FORLOC:  cpu time      0.0090: real time      0.0090
    FORNL :  cpu time      0.0639: real time      0.0639
    STRESS:  cpu time      0.2722: real time      0.2724
    FORCOR:  cpu time      0.1272: real time      0.1272
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0090: real time      0.0090
    FORNL :  cpu time      0.0640: real time      0.0640
    STRESS:  cpu time      0.2722: real time      0.2722
    FORCOR:  cpu time      0.1268: real time      0.1268
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0090: real time      0.0090
    FORNL :  cpu time      0.0647: real time      0.0648
    STRESS:  cpu time      0.2719: real time      0.2719
    FORCOR:  cpu time      0.1272: real time      0.1272
    OFIELD:  cpu time      0.0002: real time      0.0002
    FORLOC:  cpu time      0.0090: real time      0.0090
    FORNL :  cpu time      0.0647: real time      0.0647
    STRESS:  cpu time      0.2722: real time      0.2722
    FORCOR:  cpu time      0.1264: real time      0.1264
    OFIELD:  cpu time      0.0002: real time      0.0002

 INTERNAL STRAIN TENSOR  FOR ION    2  DIRECTION 1   (eV/Angst):
 -----------------------------------------------------------------------------
    -0.00762  0.00000 -0.00000
    -0.00000  0.00598  4.62458
     0.00000  4.62458  0.00598


 POSITION                   FORCE-CONSTANT FOR ION    2 DIRECTION 1 (eV/Angst/Angst)
 -----------------------------------------------------------------------------------
      1.36250      1.36250      1.36250         5.315838      0.000000      0.000000
      0.00000      0.00000      0.00000        -5.315838     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


 BORN EFFECTIVE CHARGE FOR ION    2 DIRECTION 1 :   2.106   0.000   0.000
                   rigid augmentation           :  -8.048   0.000   0.000
                   ionic contribution           :  12.000   0.000   0.000
                   Berry contribution           :  -1.846  -0.000  -0.000


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


  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7250000000,   2.7250000000)
 A2 = (   2.7250000000,   0.0000000000,   2.7250000000)
 A3 = (   2.7250000000,   2.7250000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations



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




 MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
 ------------------------------------------------------
           8.083465     0.000000    -0.000000
           0.000000     8.083465    -0.000000
          -0.000000    -0.000000     8.083465
 ------------------------------------------------------


 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (e  Angst)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000    -2.02858    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000    -2.02858
  z    -0.00000    -0.00000    -0.00000    -2.02858    -0.00000     0.00000

 PIEZOELECTRIC TENSOR (including local field effects)  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000    -0.80311    -0.00000
  y     0.00000    -0.00000    -0.00000     0.00000    -0.00000    -0.80311
  z    -0.00000    -0.00000    -0.00000    -0.80311    -0.00000     0.00000
 
 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
 ---------------------------------------------------------------------------------
 ion    1
    1    -2.40782    -0.00000     0.00000
    2    -0.00000    -2.40782     0.00000
    3    -0.00000     0.00000    -2.40782
 ion    2
    1     2.40782     0.00000    -0.00000
    2     0.00000     2.40782    -0.00000
    3     0.00000    -0.00000     2.40782

 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000     0.00000     0.00000    -4.63676    -0.00000
  y     0.00000     0.00000    -0.00000     0.00000    -0.00000    -4.63676
  z    -0.00000    -0.00000     0.00000    -4.63676    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000    -0.00000     4.62458     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000     0.00000     4.62458
  z     0.00000     0.00000     0.00000     4.62458     0.00000    -0.00000


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


 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z 
  1X    -5.311391   -0.000000    0.000000    5.311391    0.000000   -0.000000
  1Y    -0.000000   -5.311391    0.000000    0.000000    5.311391   -0.000000
  1Z     0.000000    0.000000   -5.311391   -0.000000   -0.000000    5.311391
  2X     5.315838    0.000000    0.000000   -5.315838   -0.000000    0.000000
  2Y     0.000000    5.315838   -0.000000   -0.000000   -5.315838    0.000000
  2Z    -0.000000   -0.000000    5.315838    0.000000    0.000000   -5.315838
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =    7.768567 THz    48.811346 2PiTHz  259.131500 cm-1    32.128197 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500    -0.819014    0.000000   -0.000000  
      0.000000  0.000000  0.000000     0.573773    0.000000   -0.000000  
 
   2 f  =    7.768567 THz    48.811346 2PiTHz  259.131500 cm-1    32.128197 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500    -0.000000   -0.446140    0.686836  
      0.000000  0.000000  0.000000     0.000000    0.312550   -0.481173  
 
   3 f  =    7.768567 THz    48.811346 2PiTHz  259.131500 cm-1    32.128197 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500    -0.000000   -0.686836   -0.446140  
      0.000000  0.000000  0.000000     0.000000    0.481173    0.312550  
 
   4 f/i=    0.001527 THz     0.009597 2PiTHz    0.050948 cm-1     0.006317 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500    -0.464173   -0.331406   -0.062680  
      0.000000  0.000000  0.000000    -0.662569   -0.473056   -0.089471  
 
   5 f/i=    0.001527 THz     0.009597 2PiTHz    0.050948 cm-1     0.006317 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500    -0.215418    0.209250    0.488902  
      0.000000  0.000000  0.000000    -0.307492    0.298687    0.697868  
 
   6 f/i=    0.001527 THz     0.009597 2PiTHz    0.050948 cm-1     0.006317 meV
             X         Y         Z           dx          dy          dz
      1.362500  1.362500  1.362500     0.259527   -0.419046    0.293703  
      0.000000  0.000000  0.000000     0.370453   -0.598154    0.419238  
 


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




 MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION
 ------------------------------------------------------
           4.878601     0.000000     0.000000
           0.000000     4.878601    -0.000000
           0.000000    -0.000000     4.878601
 ------------------------------------------------------


 ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX          -0.0000     -0.0000      0.0000     -0.0000     -0.0000      0.0000
 YY          -0.0000     -0.0000     -0.0000     -0.0000      0.0000      0.0000
 ZZ           0.0000     -0.0000     -0.0000      0.0000      0.0000     -0.0000
 XY          -0.0000     -0.0000      0.0000   -159.7639     -0.0000      0.0000
 YZ          -0.0000      0.0000      0.0000     -0.0000   -159.7639     -0.0000
 ZX           0.0000      0.0000     -0.0000      0.0000     -0.0000   -159.7639
 --------------------------------------------------------------------------------


 PIEZOELECTRIC TENSOR IONIC CONTR  for field in x, y, z        (C/m^2)
          XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000    -0.00000    -0.00000     0.00000     0.83073     0.00000
  y    -0.00000    -0.00000     0.00000    -0.00000     0.00000     0.83073
  z     0.00000     0.00000    -0.00000     0.83073     0.00000    -0.00000


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


     LOOP+:  cpu time    249.5382: real time    249.5925
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.311   2.435   0.000   3.746
    2        0.508   0.456   9.799  10.763
--------------------------------------------------
tot          1.820   2.891   9.799  14.509
 

 total amount of memory used by VASP MPI-rank0    57906. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       2903. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      13478. kBytes
   one-center                              :         31. kBytes
   wavefun                                 :       3898. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      249.874
                            User time (sec):      247.458
                          System time (sec):        2.417
                         Elapsed time (sec):      250.169
  
                   Maximum memory used (kb):      216416.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       900357
                          Major page faults:            0
                 Voluntary context switches:          398
