vasp.5.4.1 08Jul2015 (build Apr 24 2014 00:09:29) complex standard with constrain (TS)    
 executed on IBM of Center for Computational Chemistry date 2016.05.22  22:00:29
 running on   12 total cores
 distrk:  each k-point on   12 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   6 cores,    2 groups


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


 INCAR:
 POTCAR:   PAW_PBE Pt 05Jan2001                   
 POTCAR:   PAW_PBE Pt 05Jan2001                   
  local pseudopotential read in
  partial core-charges 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
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.12
 optimisation between [QCUT,QGAM] = [ 10.73, 21.62] = [ 32.26,130.87] Ry 
 Optimized for a Real-space Cutoff    1.60 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9    10.734     3.643    0.28E-04    0.20E-04    0.48E-07
   2      9    10.734    46.462    0.45E-03    0.22E-03    0.31E-06
   0     10    10.734    13.796    0.18E-04    0.77E-06    0.13E-07
   0     10    10.734    57.669    0.41E-04    0.10E-04    0.24E-06
   1     10    10.734     7.440    0.91E-05    0.13E-04    0.23E-07
   1     10    10.734    10.255    0.28E-04    0.71E-04    0.78E-07
 PAW_PBE Pt 05Jan2001                   :
 energy of atom  1       EATOM= -729.1171
 kinetic energy error for atom=    0.0051 (will be added to EATOM!!)
 
 
 POSCAR: Created by VASPy                        
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.245  0.224  0.136-  13 2.81  25 2.81  33 2.81  17 2.81   3 2.81  18 2.81  15 2.81   6 2.81
                            19 2.81   2 2.81   9 2.81   5 2.81
   2  0.022  0.113  0.272-  26 2.81  14 2.81  34 2.81  18 2.81  16 2.81  33 2.81   4 2.81   9 2.81
                            12 2.81   1 2.81  10 2.81   6 2.81
   3  0.134  0.002  0.000-  15 2.81  27 2.81  19 2.81  35 2.81   1 2.81  25 2.81  33 2.81  11 2.81
                             7 2.81
   4  0.134  0.002  0.407-  16 2.81  28 2.81  20 2.81  36 2.81  26 2.81   2 2.81   6 2.81  12 2.81
                             8 2.81
   5  0.578  0.224  0.136-  17 2.81  29 2.81  21 2.81  25 2.81   7 2.81  22 2.81  19 2.81  10 2.81
                            23 2.81   6 2.81   9 2.81   1 2.81
   6  0.356  0.113  0.272-  30 2.81  18 2.81  22 2.81  26 2.81  20 2.81  25 2.81   8 2.81   1 2.81
                             4 2.81   5 2.81  10 2.81   2 2.81
   7  0.467  0.002  0.000-  19 2.81  31 2.81  23 2.81  27 2.81   5 2.81  29 2.81  25 2.81  11 2.81
                             3 2.81
   8  0.467  0.002  0.407-  20 2.81  32 2.81  24 2.81  28 2.81  30 2.81   6 2.81  10 2.81  12 2.81
                             4 2.81
   9  0.911  0.224  0.136-  21 2.81  33 2.81  29 2.81  13 2.81  11 2.81  14 2.81  23 2.81   2 2.81
                            15 2.81  10 2.81   5 2.81   1 2.81
  10  0.689  0.113  0.272-  34 2.81  22 2.81  30 2.81  14 2.81  24 2.81  29 2.81  12 2.81   5 2.81
                             8 2.81   9 2.81   6 2.81   2 2.81
  11  0.800  0.002  0.000-  23 2.81  35 2.81  15 2.81  31 2.81   9 2.81  33 2.81  29 2.81   7 2.81
                             3 2.81
  12  0.800  0.002  0.407-  24 2.81  36 2.81  16 2.81  32 2.81  34 2.81  10 2.81   2 2.81   4 2.81
                             8 2.81
  13  0.245  0.557  0.136-   1 2.81  25 2.81   9 2.81  29 2.81  15 2.81  30 2.81  27 2.81  18 2.81
                            31 2.81  14 2.81  21 2.81  17 2.81
  14  0.022  0.446  0.272-   2 2.81  26 2.81  10 2.81  30 2.81  28 2.81   9 2.81  16 2.81  21 2.81
                            24 2.81  13 2.81  22 2.81  18 2.81
  15  0.134  0.335  0.000-   3 2.81  27 2.81  11 2.81  31 2.81  13 2.81   1 2.81   9 2.81  23 2.81
                            19 2.81
  16  0.134  0.335  0.407-   4 2.81  28 2.81  12 2.81  32 2.81   2 2.81  14 2.81  18 2.81  24 2.81
                            20 2.81
  17  0.578  0.557  0.136-   5 2.81  29 2.81   1 2.81  33 2.81  19 2.81  34 2.81  31 2.81  22 2.81
                            35 2.81  18 2.81  21 2.81  13 2.81
  18  0.356  0.446  0.272-   6 2.81  30 2.81   2 2.81  34 2.81  32 2.81   1 2.81  20 2.81  13 2.81
                            16 2.81  17 2.81  22 2.81  14 2.81
  19  0.467  0.335  0.000-   7 2.81  31 2.81  35 2.81   3 2.81  17 2.81   5 2.81   1 2.81  23 2.81
                            15 2.81
  20  0.467  0.335  0.407-   8 2.81  32 2.81  36 2.81   4 2.81   6 2.81  18 2.81  22 2.81  24 2.81
                            16 2.81
  21  0.911  0.557  0.136-   9 2.81  33 2.81   5 2.81  25 2.81  23 2.81  26 2.81  35 2.81  14 2.81
                            27 2.81  22 2.81  17 2.81  13 2.81
  22  0.689  0.446  0.272-  10 2.81  34 2.81   6 2.81  26 2.81  36 2.81   5 2.81  24 2.81  17 2.81
                            20 2.81  21 2.81  14 2.81  18 2.81
  23  0.800  0.335  0.000-  11 2.81  35 2.81  27 2.81   7 2.81  21 2.81   9 2.81   5 2.81  19 2.81
                            15 2.81
  24  0.800  0.335  0.407-  12 2.81  36 2.81  28 2.81   8 2.81  10 2.81  22 2.81  14 2.81  20 2.81
                            16 2.81
  25  0.245  0.891  0.136-   1 2.81  13 2.81   5 2.81  21 2.81  27 2.81   6 2.81   3 2.81  30 2.81
                             7 2.81  26 2.81  33 2.81  29 2.81
  26  0.022  0.780  0.272-   2 2.81  14 2.81   6 2.81  22 2.81   4 2.81  21 2.81  28 2.81  33 2.81
                            36 2.81  25 2.81  34 2.81  30 2.81
  27  0.134  0.668  0.000-  15 2.81   3 2.81  23 2.81   7 2.81  25 2.81  13 2.81  21 2.81  35 2.81
                            31 2.81
  28  0.134  0.668  0.407-  16 2.81   4 2.81  24 2.81   8 2.81  14 2.81  26 2.81  30 2.81  36 2.81
                            32 2.81
  29  0.578  0.891  0.136-   5 2.81  17 2.81   9 2.81  13 2.81  31 2.81  10 2.81   7 2.81  34 2.81
                            11 2.81  30 2.81  33 2.81  25 2.81
  30  0.356  0.780  0.272-   6 2.81  18 2.81  10 2.81  14 2.81   8 2.81  13 2.81  32 2.81  25 2.81
                            28 2.81  29 2.81  34 2.81  26 2.81
  31  0.467  0.668  0.000-  19 2.81   7 2.81  15 2.81  11 2.81  29 2.81  17 2.81  13 2.81  35 2.81
                            27 2.81
  32  0.467  0.668  0.407-  20 2.81   8 2.81  16 2.81  12 2.81  18 2.81  30 2.81  34 2.81  36 2.81
                            28 2.81
  33  0.911  0.891  0.136-   9 2.81  21 2.81   1 2.81  17 2.81  35 2.81   2 2.81  11 2.81  26 2.81
                             3 2.81  34 2.81  25 2.81  29 2.81
  34  0.689  0.780  0.272-  10 2.81  22 2.81   2 2.81  18 2.81  12 2.81  17 2.81  36 2.81  29 2.81
                            32 2.81  33 2.81  30 2.81  26 2.81
  35  0.800  0.668  0.000-  23 2.81  11 2.81  19 2.81   3 2.81  33 2.81  21 2.81  17 2.81  31 2.81
                            27 2.81
  36  0.800  0.668  0.407-  24 2.81  12 2.81  20 2.81   4 2.81  22 2.81  34 2.81  26 2.81  32 2.81
                            28 2.81
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     8.4214785323
 C/A-ratio  =     2.0039365255
  
  Lattice vectors:
  
 A1 = (   7.2932143500,  -4.2107392700,   0.0000000000)
 A2 = (   0.0000000000,   8.4214785300,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  16.8761084300)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     2.8071595108
 C/A-ratio  =     6.0118095766
  
  Lattice vectors:
  
 A1 = (   2.4310714500,  -1.4035797567,   0.0000000000)
 A2 = (   0.0000000000,   2.8071595100,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  16.8761084300)
 
   9 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is D_3d.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     2.8071595108
 C/A-ratio  =     6.0118095766
  
  Lattice vectors:
  
 A1 = (   2.4310714500,  -1.4035797567,   0.0000000000)
 A2 = (   0.0000000000,   2.8071595100,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  16.8761084300)
 
   9 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is D_3d.


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     2.8071595108
 C/A-ratio  =     6.0118095766
  
  Lattice vectors:
  
 A1 = (   2.4310714500,  -1.4035797567,   0.0000000000)
 A2 = (   0.0000000000,   2.8071595100,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  16.8761084300)
 
   9 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  6 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_3v.
 
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000     0.000000     0.000000    -1.000000     0.135333     0.203333     0.000000
    3     1.000000   120.000000     0.000000     0.000000     1.000000     0.265333     0.135333     0.000000
    4    -1.000000   180.000000     0.866025    -0.500000     0.000000     0.265333    -0.000000     0.000000
    5    -1.000000   179.999999     0.000000     1.000000     0.000000     0.000000     0.203333     0.000000
    6    -1.000000   180.000000     0.866025     0.500000     0.000000     0.135333     0.135333     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      6.000000
  0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.045705  0.000000  0.000000      6.000000
  0.068557  0.039581  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    216
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 207360
   max r-space proj   IRMAX =   3487   max aug-charges    IRDMAX=  12315
   dimension x,y,z NGX =    48 NGY =   48 NGZ =   90
   dimension x,y,z NGXF=    96 NGYF=   96 NGZF=  180
   support grid    NGXF=    96 NGYF=   96 NGZF=  180
   ions per type =              36
 NGX,Y,Z   is equivalent  to a cutoff of   9.48,  9.48,  8.87 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  18.95, 18.95, 17.73 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    44 NGY =   44 NGZ =   88
 SYSTEM =  O2                                      
 POSCAR =  Created by VASPy                        

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  450.0 eV  33.07 Ry    5.75 a.u.  14.57 14.57 29.19*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  359.0 eV  augmentation charge cutoff
   NELM   =    300;   NELMIN=  3; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00050
 Ionic relaxation
   EDIFFG = -.5E-01   stopping-criterion for IOM
   NSW    =    900    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    900    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.2000    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 =****** mass=  -0.162E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 195.08
  Ionic Valenz
   ZVAL   =  10.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =     360.0000    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
   ISMEAR =     1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   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 =  0.12E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.79       194.30
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.150754  2.174610 18.017305  1.324235
  Thomas-Fermi vector in A             =   2.287416
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 Linear response parameters
   LEPSILON=     F    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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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           36
 real space projection 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.10


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


  energy-cutoff  :      450.00
  volume of cell :     1036.52
      direct lattice vectors                 reciprocal lattice vectors
     7.293214350 -4.210739270  0.000000000     0.137113754  0.000000000  0.000000000
     0.000000000  8.421478530  0.000000000     0.068556877  0.118743994  0.000000000
     0.000000000  0.000000000 16.876108430     0.000000000  0.000000000  0.059255367

  length of vectors
     8.421478537  8.421478530 16.876108430     0.137113754  0.137113754  0.059255367


 
 k-points in units of 2pi/SCALE and weight: mesh auto                               
   0.00000000  0.00000000  0.00000000       0.111
   0.04570458  0.00000000  0.00000000       0.667
   0.06855688  0.03958133  0.00000000       0.222
 
 k-points in reciprocal lattice and weights: mesh auto                               
   0.00000000  0.00000000  0.00000000       0.111
   0.33333333  0.00000000  0.00000000       0.667
   0.33333333  0.33333333  0.00000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.24466667  0.22400000  0.13581544
   0.02244444  0.11288889  0.27163089
   0.13355555  0.00177777  0.00000000
   0.13355555  0.00177777  0.40744633
   0.57800000  0.22400000  0.13581544
   0.35577778  0.11288889  0.27163089
   0.46688889  0.00177777  0.00000000
   0.46688889  0.00177777  0.40744633
   0.91133333  0.22400000  0.13581544
   0.68911111  0.11288889  0.27163089
   0.80022222  0.00177777  0.00000000
   0.80022222  0.00177777  0.40744633
   0.24466667  0.55733333  0.13581544
   0.02244444  0.44622222  0.27163089
   0.13355555  0.33511111  0.00000000
   0.13355555  0.33511111  0.40744633
   0.57800000  0.55733333  0.13581544
   0.35577778  0.44622222  0.27163089
   0.46688889  0.33511111  0.00000000
   0.46688889  0.33511111  0.40744633
   0.91133333  0.55733333  0.13581544
   0.68911111  0.44622222  0.27163089
   0.80022222  0.33511111  0.00000000
   0.80022222  0.33511111  0.40744633
   0.24466667  0.89066666  0.13581544
   0.02244444  0.77955555  0.27163089
   0.13355555  0.66844444  0.00000000
   0.13355555  0.66844444  0.40744633
   0.57800000  0.89066666  0.13581544
   0.35577778  0.77955555  0.27163089
   0.46688889  0.66844444  0.00000000
   0.46688889  0.66844444  0.40744633
   0.91133333  0.89066666  0.13581544
   0.68911111  0.77955555  0.27163089
   0.80022222  0.66844444  0.00000000
   0.80022222  0.66844444  0.40744633
 
 position of ions in cartesian coordinates  (Angst):
   1.78440644  0.85618363  2.29203614
   0.16369214  0.85618363  4.58407229
   0.97404929 -0.54739613  0.00000000
   0.97404929 -0.54739613  6.87610843
   4.21547789 -0.54739613  2.29203614
   2.59476359 -0.54739613  4.58407229
   3.40512074 -1.95097588  0.00000000
   3.40512074 -1.95097588  6.87610843
   6.64654934 -1.95097589  2.29203614
   5.02583504 -1.95097588  4.58407229
   5.83619219 -3.35455564  0.00000000
   5.83619219 -3.35455564  6.87610843
   1.78440644  3.66334314  2.29203614
   0.16369214  3.66334314  4.58407229
   0.97404929  2.25976338  0.00000000
   0.97404929  2.25976338  6.87610843
   4.21547789  2.25976338  2.29203614
   2.59476359  2.25976338  4.58407229
   3.40512074  0.85618363  0.00000000
   3.40512074  0.85618363  6.87610843
   6.64654934  0.85618362  2.29203614
   5.02583504  0.85618363  4.58407229
   5.83619219 -0.54739613  0.00000000
   5.83619219 -0.54739613  6.87610843
   1.78440644  6.47050265  2.29203614
   0.16369214  6.47050265  4.58407229
   0.97404929  5.06692289  0.00000000
   0.97404929  5.06692289  6.87610843
   4.21547789  5.06692289  2.29203614
   2.59476359  5.06692289  4.58407229
   3.40512074  3.66334314  0.00000000
   3.40512074  3.66334314  6.87610843
   6.64654934  3.66334313  2.29203614
   5.02583504  3.66334314  4.58407229
   5.83619219  2.25976338  0.00000000
   5.83619219  2.25976338  6.87610843
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   22577
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   22465
 k-point  3 :   0.3333 0.3333 0.0000  plane waves:   22482

 maximum and minimum number of plane-waves per node :      3782     3726

 maximum number of plane-waves:     22577
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   14   IZMAX=   29
   IXMIN=  -14   IYMIN=  -14   IZMIN=  -29

 WARNING: aliasing errors must be expected set NGX to  58 to avoid them
 WARNING: aliasing errors must be expected set NGY to  58 to avoid them
 WARNING: aliasing errors must be expected set NGZ to 118 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 real space projection operators:
  total allocation   :      16901.16 KBytes
  max/ min on nodes  :       2826.14       2807.58


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


 total amount of memory used by VASP on root node    69470. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5568. kBytes
   fftplans  :       5737. kBytes
   grid      :       8073. kBytes
   one-center:         93. kBytes
   wavefun   :      19999. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 29   NGZ = 59
  (NGX  = 96   NGY  = 96   NGZ  =180)
  gives a total of  49619 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     360.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          566
 Maximum index for augmentation-charges         1034 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.175
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0023


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


    POTLOK:  cpu time    0.1600: real time    0.1617
    SETDIJ:  cpu time    0.0170: real time    0.0165
     EDDAV:  cpu time    7.4969: real time    7.4974
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    7.6808: real time    7.6833

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.3798392E+04  (-0.1434363E+05)
 number of electron     360.0000000 magnetization 
 augmentation part      360.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -59311.03081448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.54807104
  PAW double counting   =     20636.83775702   -19618.63634082
  entropy T*S    EENTRO =         0.01372883
  eigenvalues    EBANDS =      3628.35242773
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      3798.39157913 eV

  energy without entropy =     3798.37785030  energy(sigma->0) =     3798.38700286


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




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


     EDDAV:  cpu time    8.0178: real time    8.0186
       DOS:  cpu time    0.0030: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    8.0218: real time    8.0232

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.3635560E+04  (-0.3424284E+04)
 number of electron     360.0000000 magnetization 
 augmentation part      360.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -59311.03081448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.54807104
  PAW double counting   =     20636.83775702   -19618.63634082
  entropy T*S    EENTRO =         0.00779418
  eigenvalues    EBANDS =        -7.20119962
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       162.83201712 eV

  energy without entropy =      162.82422294  energy(sigma->0) =      162.82941906


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




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


     EDDAV:  cpu time    9.6055: real time    9.6074
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    9.6085: real time    9.6230

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3553671E+03  (-0.3210977E+03)
 number of electron     360.0000000 magnetization 
 augmentation part      360.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -59311.03081448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.54807104
  PAW double counting   =     20636.83775702   -19618.63634082
  entropy T*S    EENTRO =        -0.02519860
  eigenvalues    EBANDS =      -362.53535481
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.53513085 eV

  energy without entropy =     -192.50993225  energy(sigma->0) =     -192.52673132


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




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


     EDDAV:  cpu time   11.4323: real time   11.4381
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   11.4353: real time   11.4533

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2741361E+02  (-0.2493825E+02)
 number of electron     360.0000000 magnetization 
 augmentation part      360.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -59311.03081448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.54807104
  PAW double counting   =     20636.83775702   -19618.63634082
  entropy T*S    EENTRO =        -0.05135570
  eigenvalues    EBANDS =      -389.92280699
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -219.94874012 eV

  energy without entropy =     -219.89738442  energy(sigma->0) =     -219.93162156


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




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


     EDDAV:  cpu time   10.0335: real time   10.0350
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.5349: real time    0.5350
    MIXING:  cpu time    0.0050: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   10.5774: real time   10.5910

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.7352941E+00  (-0.7238881E+00)
 number of electron     359.9999986 magnetization 
 augmentation part      105.3903588 magnetization 

 Broyden mixing:
  rms(total) = 0.22950E+01    rms(broyden)= 0.22949E+01
  rms(prec ) = 0.26814E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -59311.03081448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       120.54807104
  PAW double counting   =     20636.83775702   -19618.63634082
  entropy T*S    EENTRO =        -0.05212243
  eigenvalues    EBANDS =      -390.65733437
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -220.68403424 eV

  energy without entropy =     -220.63191181  energy(sigma->0) =     -220.66666009


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




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


    POTLOK:  cpu time    0.1490: real time    0.1487
    SETDIJ:  cpu time    0.0170: real time    0.0170
    EDDIAG:  cpu time    1.4818: real time    1.4826
  RMM-DIIS:  cpu time    4.5613: real time    4.5618
    ORTHCH:  cpu time    0.2920: real time    0.2924
       DOS:  cpu time    0.0030: real time    0.0022
    CHARGE:  cpu time    0.3819: real time    0.3825
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    6.8890: real time    6.9028

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) : 0.7374667E+01  (-0.3723620E+01)
 number of electron     359.9999995 magnetization 
 augmentation part      111.5344696 magnetization 

 Broyden mixing:
  rms(total) = 0.16423E+01    rms(broyden)= 0.16422E+01
  rms(prec ) = 0.27358E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7331
  0.7331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -58929.03141410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.15659380
  PAW double counting   =     20534.17624675   -19561.03864177
  entropy T*S    EENTRO =        -0.03137054
  eigenvalues    EBANDS =      -710.84753158
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -213.30936763 eV

  energy without entropy =     -213.27799709  energy(sigma->0) =     -213.29891079


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




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


    POTLOK:  cpu time    0.1170: real time    0.1166
    SETDIJ:  cpu time    0.0140: real time    0.0140
    EDDIAG:  cpu time    1.1108: real time    1.1111
  RMM-DIIS:  cpu time    4.0034: real time    4.0043
    ORTHCH:  cpu time    0.3429: real time    0.3431
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.5329: real time    0.5323
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    6.1271: real time    6.1407

 eigenvalue-minimisations  :  1311
 total energy-change (2. order) :-0.1532459E+01  (-0.1807750E+01)
 number of electron     359.9999983 magnetization 
 augmentation part      111.7013777 magnetization 

 Broyden mixing:
  rms(total) = 0.17448E+01    rms(broyden)= 0.17446E+01
  rms(prec ) = 0.27898E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7517
  1.2716  0.2319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -59037.22572318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.69439581
  PAW double counting   =     20626.46388447   -19662.23606543
  entropy T*S    EENTRO =        -0.06277456
  eigenvalues    EBANDS =      -593.78229318
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.84182626 eV

  energy without entropy =     -214.77905169  energy(sigma->0) =     -214.82090140


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




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


    POTLOK:  cpu time    0.1510: real time    0.1503
    SETDIJ:  cpu time    0.0170: real time    0.0169
    EDDIAG:  cpu time    1.4868: real time    1.4871
  RMM-DIIS:  cpu time    4.6143: real time    4.6149
    ORTHCH:  cpu time    0.3409: real time    0.3411
       DOS:  cpu time    0.0030: real time    0.0023
    CHARGE:  cpu time    0.5229: real time    0.5234
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    7.1409: real time    7.1545

 eigenvalue-minimisations  :  1311
 total energy-change (2. order) : 0.7377317E+01  (-0.3643609E+00)
 number of electron     359.9999988 magnetization 
 augmentation part      113.0010904 magnetization 

 Broyden mixing:
  rms(total) = 0.27301E+00    rms(broyden)= 0.27291E+00
  rms(prec ) = 0.34504E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8327
  1.3311  0.9202  0.2468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -58944.28535285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.17769817
  PAW double counting   =     20796.41892690   -19848.20915113
  entropy T*S    EENTRO =        -0.04089484
  eigenvalues    EBANDS =      -661.83248542
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.46450935 eV

  energy without entropy =     -207.42361451  energy(sigma->0) =     -207.45087774


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




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


    POTLOK:  cpu time    0.1520: real time    0.1524
    SETDIJ:  cpu time    0.0160: real time    0.0163
    EDDIAG:  cpu time    1.4858: real time    1.4857
  RMM-DIIS:  cpu time    4.4393: real time    4.4404
    ORTHCH:  cpu time    0.3110: real time    0.3110
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.4319: real time    0.4320
    MIXING:  cpu time    0.0050: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    6.8430: real time    6.8571

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1037022E+00  (-0.6641231E-01)
 number of electron     359.9999989 magnetization 
 augmentation part      113.0382799 magnetization 

 Broyden mixing:
  rms(total) = 0.13269E+00    rms(broyden)= 0.13265E+00
  rms(prec ) = 0.16162E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0863
  2.0203  0.2470  0.8074  1.2707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -58949.09304881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.20559318
  PAW double counting   =     20960.19198576   -20017.49227554
  entropy T*S    EENTRO =        -0.00833310
  eigenvalues    EBANDS =      -651.47147850
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.36080718 eV

  energy without entropy =     -207.35247408  energy(sigma->0) =     -207.35802948


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




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


    POTLOK:  cpu time    0.1450: real time    0.1457
    SETDIJ:  cpu time    0.0170: real time    0.0168
    EDDIAG:  cpu time    1.4868: real time    1.4866
  RMM-DIIS:  cpu time    4.6633: real time    4.6647
    ORTHCH:  cpu time    0.3399: real time    0.3397
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.5229: real time    0.5234
    MIXING:  cpu time    0.0060: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    7.1849: real time    7.1986

 eigenvalue-minimisations  :  1329
 total energy-change (2. order) :-0.3747802E-02  (-0.7474541E-02)
 number of electron     359.9999988 magnetization 
 augmentation part      112.9006433 magnetization 

 Broyden mixing:
  rms(total) = 0.18157E+00    rms(broyden)= 0.18157E+00
  rms(prec ) = 0.37135E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9266
  2.0959  1.2544  0.8150  0.2485  0.2193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -58959.69218203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.27592183
  PAW double counting   =     21114.89087481   -20176.73488453
  entropy T*S    EENTRO =        -0.02353573
  eigenvalues    EBANDS =      -636.38749915
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.36455498 eV

  energy without entropy =     -207.34101926  energy(sigma->0) =     -207.35670974


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




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


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0160: real time    0.0165
    EDDIAG:  cpu time    1.4828: real time    1.4822
  RMM-DIIS:  cpu time    4.2044: real time    4.2048
    ORTHCH:  cpu time    0.3100: real time    0.3114
       DOS:  cpu time    0.0030: real time    0.0024
    CHARGE:  cpu time    0.4339: real time    0.4340
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    6.6110: real time    6.6255

 eigenvalue-minimisations  :  1442
 total energy-change (2. order) : 0.3715883E-01  (-0.2067347E-02)
 number of electron     359.9999989 magnetization 
 augmentation part      112.8920928 magnetization 

 Broyden mixing:
  rms(total) = 0.75440E-01    rms(broyden)= 0.75423E-01
  rms(prec ) = 0.14592E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9737
  2.3644  1.1835  1.1835  0.7642  0.2467  0.0996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -58960.43390625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.27112813
  PAW double counting   =     21130.14773756   -20192.47275240
  entropy T*S    EENTRO =        -0.02465138
  eigenvalues    EBANDS =      -635.12170163
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.32739616 eV

  energy without entropy =     -207.30274478  energy(sigma->0) =     -207.31917903


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




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


    POTLOK:  cpu time    0.1370: real time    0.1373
    SETDIJ:  cpu time    0.0160: real time    0.0155
    EDDIAG:  cpu time    1.2418: real time    1.2418
  RMM-DIIS:  cpu time    4.7493: real time    4.7502
    ORTHCH:  cpu time    0.3429: real time    0.3427
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.5269: real time    0.5272
    MIXING:  cpu time    0.0070: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    7.0229: real time    7.0366

 eigenvalue-minimisations  :  1355
 total energy-change (2. order) : 0.8766246E-02  (-0.6501465E-03)
 number of electron     359.9999989 magnetization 
 augmentation part      112.9313321 magnetization 

 Broyden mixing:
  rms(total) = 0.21215E-01    rms(broyden)= 0.21213E-01
  rms(prec ) = 0.29225E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9144
  2.3953  1.2136  1.2136  0.7275  0.2467  0.5056  0.0988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -58960.95116082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.18693794
  PAW double counting   =     21182.83757477   -20246.98519188
  entropy T*S    EENTRO =        -0.02573822
  eigenvalues    EBANDS =      -632.68780152
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.31862991 eV

  energy without entropy =     -207.29289170  energy(sigma->0) =     -207.31005051


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




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


    POTLOK:  cpu time    0.1570: real time    0.1574
    SETDIJ:  cpu time    0.0170: real time    0.0166
    EDDIAG:  cpu time    1.4838: real time    1.4841
  RMM-DIIS:  cpu time    4.9043: real time    4.9047
    ORTHCH:  cpu time    0.3429: real time    0.3429
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.4519: real time    0.4519
    MIXING:  cpu time    0.0050: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    7.3639: real time    7.3775

 eigenvalue-minimisations  :  1390
 total energy-change (2. order) : 0.7099961E-03  (-0.1909708E-03)
 number of electron     359.9999989 magnetization 
 augmentation part      112.9402250 magnetization 

 Broyden mixing:
  rms(total) = 0.11860E-01    rms(broyden)= 0.11857E-01
  rms(prec ) = 0.16193E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9699
  2.5123  1.5332  1.1069  1.1069  0.8457  0.2467  0.3088  0.0987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -58961.58419125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.18803345
  PAW double counting   =     21187.47942784   -20251.68588171
  entropy T*S    EENTRO =        -0.02522288
  eigenvalues    EBANDS =      -631.99683519
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.31791992 eV

  energy without entropy =     -207.29269704  energy(sigma->0) =     -207.30951229


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




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


    POTLOK:  cpu time    0.1220: real time    0.1226
    SETDIJ:  cpu time    0.0150: real time    0.0141
    EDDIAG:  cpu time    1.0768: real time    1.0783
  RMM-DIIS:  cpu time    2.8586: real time    2.8591
    ORTHCH:  cpu time    0.3140: real time    0.3136
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.4329: real time    0.4331
    MIXING:  cpu time    0.0050: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    4.8273: real time    4.8422

 eigenvalue-minimisations  :   950
 total energy-change (2. order) : 0.4036206E-03  (-0.4826092E-04)
 number of electron     359.9999989 magnetization 
 augmentation part      112.9437206 magnetization 

 Broyden mixing:
  rms(total) = 0.29729E-02    rms(broyden)= 0.29719E-02
  rms(prec ) = 0.58044E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0546
  2.4949  2.0661  1.1479  1.1479  1.1679  0.8135  0.2467  0.3077  0.0987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -58963.90131479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.20683891
  PAW double counting   =     21196.32523303   -20260.49690012
  entropy T*S    EENTRO =        -0.02391405
  eigenvalues    EBANDS =      -629.73420908
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.31751630 eV

  energy without entropy =     -207.29360224  energy(sigma->0) =     -207.30954495


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




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


    POTLOK:  cpu time    0.1390: real time    0.1390
    SETDIJ:  cpu time    0.0150: real time    0.0146
    EDDIAG:  cpu time    1.3858: real time    1.3859
  RMM-DIIS:  cpu time    3.0115: real time    3.0121
    ORTHCH:  cpu time    0.3429: real time    0.3426
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.5239: real time    0.5242
    MIXING:  cpu time    0.0080: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    5.4282: real time    5.4414

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.1353061E-03  (-0.2704124E-04)
 number of electron     359.9999989 magnetization 
 augmentation part      112.9393138 magnetization 

 Broyden mixing:
  rms(total) = 0.19417E-02    rms(broyden)= 0.19416E-02
  rms(prec ) = 0.35506E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1116
  2.5074  2.5074  1.3881  1.1682  1.1682  0.8740  0.8491  0.2467  0.3076  0.0987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -58967.00364170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.23490672
  PAW double counting   =     21197.13601854   -20261.09120351
  entropy T*S    EENTRO =        -0.02389693
  eigenvalues    EBANDS =      -626.87631392
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.31738099 eV

  energy without entropy =     -207.29348406  energy(sigma->0) =     -207.30941535


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.1570: real time    0.1574
    SETDIJ:  cpu time    0.0180: real time    0.0171
    EDDIAG:  cpu time    1.4798: real time    1.4805
  RMM-DIIS:  cpu time    2.7256: real time    2.7253
    ORTHCH:  cpu time    0.3419: real time    0.3419
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    4.7253: real time    4.7378

 eigenvalue-minimisations  :   726
 total energy-change (2. order) :-0.3265214E-04  (-0.9136501E-05)
 number of electron     359.9999989 magnetization 
 augmentation part      112.9393138 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1819.17414716
  Ewald energy   TEWEN  =     30275.10213523
  -Hartree energ DENC   =    -58968.25910315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.24030617
  PAW double counting   =     21196.02858268   -20259.95238470
  entropy T*S    EENTRO =        -0.02394810
  eigenvalues    EBANDS =      -625.65761636
  atomic energy  EATOM  =     26248.03046742
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.31741364 eV

  energy without entropy =     -207.29346555  energy(sigma->0) =     -207.30943094


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059
  (the norm of the test charge is              1.0000)
       1 -55.3752       2 -55.3752       3 -54.8826       4 -54.8827       5 -55.3752
       6 -55.3752       7 -54.8826       8 -54.8827       9 -55.3752      10 -55.3752
      11 -54.8826      12 -54.8827      13 -55.3752      14 -55.3752      15 -54.8826
      16 -54.8827      17 -55.3752      18 -55.3752      19 -54.8826      20 -54.8827
      21 -55.3752      22 -55.3752      23 -54.8826      24 -54.8827      25 -55.3752
      26 -55.3752      27 -54.8826      28 -54.8827      29 -55.3752      30 -55.3752
      31 -54.8826      32 -54.8827      33 -55.3752      34 -55.3752      35 -54.8826
      36 -54.8827
 
 
 
 E-fermi :   1.3434     XC(G=0):  -8.2475     alpha+bet : -6.9436


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9150      2.00000
      2      -6.6114      2.00000
      3      -5.4702      2.00000
      4      -5.4059      2.00000
      5      -5.4059      2.00000
      6      -5.4059      2.00000
      7      -5.4059      2.00000
      8      -5.4059      2.00000
      9      -5.4059      2.00000
     10      -5.3995      2.00000
     11      -4.8234      2.00000
     12      -4.8234      2.00000
     13      -4.8234      2.00000
     14      -4.8234      2.00000
     15      -4.8234      2.00000
     16      -4.8234      2.00000
     17      -4.3165      2.00000
     18      -4.3165      2.00000
     19      -4.3165      2.00000
     20      -4.3165      2.00000
     21      -4.3165      2.00000
     22      -4.3165      2.00000
     23      -4.0975      2.00000
     24      -4.0975      2.00000
     25      -4.0975      2.00000
     26      -4.0975      2.00000
     27      -4.0975      2.00000
     28      -4.0975      2.00000
     29      -3.8445      2.00000
     30      -3.8445      2.00000
     31      -3.8445      2.00000
     32      -3.8445      2.00000
     33      -3.8445      2.00000
     34      -3.8445      2.00000
     35      -3.8292      2.00000
     36      -3.8292      2.00000
     37      -3.8292      2.00000
     38      -3.8292      2.00000
     39      -3.7512      2.00000
     40      -3.7512      2.00000
     41      -3.2078      2.00000
     42      -3.2078      2.00000
     43      -3.2078      2.00000
     44      -3.2078      2.00000
     45      -3.1332      2.00000
     46      -3.1332      2.00000
     47      -3.1332      2.00000
     48      -3.1332      2.00000
     49      -3.1331      2.00000
     50      -3.1331      2.00000
     51      -2.9700      2.00000
     52      -2.9700      2.00000
     53      -2.9123      2.00000
     54      -2.9123      2.00000
     55      -2.3285      2.00000
     56      -2.3285      2.00000
     57      -2.3285      2.00000
     58      -2.3285      2.00000
     59      -2.3285      2.00000
     60      -2.3285      2.00000
     61      -2.2921      2.00000
     62      -2.1464      2.00000
     63      -2.1464      2.00000
     64      -2.1464      2.00000
     65      -2.1464      2.00000
     66      -2.1133      2.00000
     67      -2.1133      2.00000
     68      -2.1117      2.00000
     69      -2.1117      2.00000
     70      -2.1117      2.00000
     71      -2.1117      2.00000
     72      -2.1117      2.00000
     73      -2.1117      2.00000
     74      -2.0961      2.00000
     75      -2.0181      2.00000
     76      -2.0181      2.00000
     77      -1.8830      2.00000
     78      -1.8830      2.00000
     79      -1.8830      2.00000
     80      -1.8830      2.00000
     81      -1.8830      2.00000
     82      -1.8830      2.00000
     83      -1.6600      2.00000
     84      -1.6600      2.00000
     85      -1.6600      2.00000
     86      -1.6600      2.00000
     87      -1.6600      2.00000
     88      -1.6600      2.00000
     89      -1.5956      2.00000
     90      -1.5956      2.00000
     91      -1.4977      2.00000
     92      -1.4977      2.00000
     93      -1.4462      2.00000
     94      -1.4462      2.00000
     95      -1.4462      2.00000
     96      -1.4462      2.00000
     97      -1.3839      2.00000
     98      -1.3839      2.00000
     99      -1.3839      2.00000
    100      -1.3839      2.00000
    101      -1.2805      2.00000
    102      -1.2460      2.00000
    103      -1.2460      2.00000
    104      -1.2460      2.00000
    105      -1.2460      2.00000
    106      -1.2460      2.00000
    107      -1.2460      2.00000
    108      -0.7076      2.00000
    109      -0.7076      2.00000
    110      -0.7076      2.00000
    111      -0.7076      2.00000
    112      -0.7076      2.00000
    113      -0.7076      2.00000
    114      -0.6866      2.00000
    115      -0.6866      2.00000
    116      -0.6866      2.00000
    117      -0.6866      2.00000
    118      -0.6866      2.00000
    119      -0.6866      2.00000
    120      -0.5651      2.00000
    121      -0.5651      2.00000
    122      -0.4564      2.00000
    123      -0.4564      2.00000
    124      -0.4564      2.00000
    125      -0.4564      2.00000
    126      -0.4564      2.00000
    127      -0.4564      2.00000
    128      -0.1631      2.00000
    129      -0.1631      2.00000
    130      -0.1631      2.00000
    131      -0.1631      2.00000
    132      -0.1463      2.00000
    133      -0.1463      2.00000
    134       0.1055      2.00000
    135       0.1055      2.00000
    136       0.1055      2.00000
    137       0.1055      2.00000
    138       0.1055      2.00000
    139       0.1055      2.00000
    140       0.1762      2.00000
    141       0.1762      2.00000
    142       0.3346      2.00000
    143       0.3346      2.00000
    144       0.3346      2.00000
    145       0.3346      2.00000
    146       0.3346      2.00000
    147       0.3346      2.00000
    148       0.5574      2.00000
    149       0.5574      2.00000
    150       0.5574      2.00000
    151       0.5574      2.00000
    152       0.5574      2.00000
    153       0.5574      2.00000
    154       0.5758      2.00000
    155       0.5758      2.00000
    156       0.5758      2.00000
    157       0.5758      2.00000
    158       0.5758      2.00000
    159       0.5758      2.00000
    160       0.7464      2.00000
    161       0.7464      2.00000
    162       0.7847      2.00000
    163       0.7847      2.00000
    164       0.7847      2.00000
    165       0.7847      2.00000
    166       0.7847      2.00000
    167       0.7847      2.00000
    168       0.8902      2.00000
    169       0.8902      2.00000
    170       0.8902      2.00000
    171       0.8902      2.00000
    172       0.8902      2.00000
    173       0.8902      2.00000
    174       0.9000      2.00000
    175       0.9000      2.00000
    176       1.0091      2.00002
    177       1.0091      2.00002
    178       1.0091      2.00002
    179       1.0091      2.00002
    180       1.0091      2.00002
    181       1.0091      2.00002
    182       1.0226      2.00006
    183       1.0818      2.00136
    184       1.0818      2.00136
    185       1.0830      2.00143
    186       1.0830      2.00143
    187       1.0830      2.00144
    188       1.0830      2.00144
    189       1.3359      1.12783
    190       1.3359      1.12781
    191       1.4458     -0.05477
    192       1.4458     -0.05477
    193       1.4458     -0.05477
    194       1.4458     -0.05477
    195       1.4458     -0.05477
    196       1.4458     -0.05477
    197       2.0627     -0.00000
    198       2.2551     -0.00000
    199       2.2551     -0.00000
    200       2.2551     -0.00000
    201       2.2551     -0.00000
    202       2.2551     -0.00000
    203       2.2551     -0.00000
    204       4.5915      0.00000
    205       4.5915      0.00000
    206       4.5915      0.00000
    207       4.5915      0.00000
    208       4.5915      0.00000
    209       4.5915      0.00000
    210       6.1292      0.00000
    211       6.1333      0.00000
    212       6.1835      0.00000
    213       6.1847      0.00000
    214       6.1908      0.00000
    215       6.2281      0.00000
    216       6.5777      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5025      2.00000
      2      -6.4312      2.00000
      3      -6.2091      2.00000
      4      -5.5660      2.00000
      5      -5.5660      2.00000
      6      -5.2815      2.00000
      7      -5.1680      2.00000
      8      -5.0605      2.00000
      9      -5.0180      2.00000
     10      -4.9594      2.00000
     11      -4.9233      2.00000
     12      -4.9233      2.00000
     13      -4.6882      2.00000
     14      -4.6882      2.00000
     15      -4.6131      2.00000
     16      -4.6131      2.00000
     17      -4.5155      2.00000
     18      -4.3442      2.00000
     19      -4.2932      2.00000
     20      -4.2640      2.00000
     21      -4.2640      2.00000
     22      -4.2230      2.00000
     23      -4.2230      2.00000
     24      -4.2223      2.00000
     25      -4.2223      2.00000
     26      -4.1430      2.00000
     27      -4.1050      2.00000
     28      -4.0233      2.00000
     29      -4.0233      2.00000
     30      -3.9981      2.00000
     31      -3.9981      2.00000
     32      -3.7663      2.00000
     33      -3.7663      2.00000
     34      -3.7198      2.00000
     35      -3.7198      2.00000
     36      -3.7017      2.00000
     37      -3.7017      2.00000
     38      -3.5181      2.00000
     39      -3.5181      2.00000
     40      -3.3979      2.00000
     41      -3.3907      2.00000
     42      -3.3907      2.00000
     43      -3.2969      2.00000
     44      -3.2403      2.00000
     45      -3.2403      2.00000
     46      -3.2346      2.00000
     47      -3.2346      2.00000
     48      -3.0325      2.00000
     49      -3.0325      2.00000
     50      -2.9978      2.00000
     51      -2.9978      2.00000
     52      -2.9443      2.00000
     53      -2.9443      2.00000
     54      -2.8535      2.00000
     55      -2.8535      2.00000
     56      -2.7798      2.00000
     57      -2.7290      2.00000
     58      -2.5732      2.00000
     59      -2.5732      2.00000
     60      -2.5710      2.00000
     61      -2.4437      2.00000
     62      -2.4215      2.00000
     63      -2.3708      2.00000
     64      -2.3708      2.00000
     65      -2.3471      2.00000
     66      -2.3471      2.00000
     67      -2.3380      2.00000
     68      -2.2465      2.00000
     69      -2.1088      2.00000
     70      -2.1088      2.00000
     71      -2.0882      2.00000
     72      -2.0882      2.00000
     73      -2.0352      2.00000
     74      -2.0214      2.00000
     75      -2.0214      2.00000
     76      -1.9833      2.00000
     77      -1.9456      2.00000
     78      -1.9456      2.00000
     79      -1.8559      2.00000
     80      -1.8559      2.00000
     81      -1.8546      2.00000
     82      -1.8376      2.00000
     83      -1.8245      2.00000
     84      -1.8245      2.00000
     85      -1.8112      2.00000
     86      -1.8078      2.00000
     87      -1.8028      2.00000
     88      -1.7941      2.00000
     89      -1.7075      2.00000
     90      -1.7075      2.00000
     91      -1.6594      2.00000
     92      -1.6512      2.00000
     93      -1.6512      2.00000
     94      -1.4997      2.00000
     95      -1.4698      2.00000
     96      -1.4698      2.00000
     97      -1.4556      2.00000
     98      -1.4556      2.00000
     99      -1.4469      2.00000
    100      -1.3450      2.00000
    101      -1.3450      2.00000
    102      -1.3397      2.00000
    103      -1.3302      2.00000
    104      -1.3290      2.00000
    105      -1.2115      2.00000
    106      -1.1303      2.00000
    107      -1.1303      2.00000
    108      -1.0593      2.00000
    109      -1.0593      2.00000
    110      -1.0534      2.00000
    111      -1.0179      2.00000
    112      -0.8942      2.00000
    113      -0.8942      2.00000
    114      -0.7704      2.00000
    115      -0.7600      2.00000
    116      -0.7251      2.00000
    117      -0.7251      2.00000
    118      -0.7247      2.00000
    119      -0.6817      2.00000
    120      -0.6817      2.00000
    121      -0.6730      2.00000
    122      -0.6730      2.00000
    123      -0.5658      2.00000
    124      -0.5658      2.00000
    125      -0.5294      2.00000
    126      -0.5294      2.00000
    127      -0.5197      2.00000
    128      -0.4510      2.00000
    129      -0.3749      2.00000
    130      -0.3154      2.00000
    131      -0.3154      2.00000
    132      -0.3091      2.00000
    133      -0.1215      2.00000
    134      -0.1215      2.00000
    135      -0.1081      2.00000
    136      -0.1002      2.00000
    137      -0.0501      2.00000
    138      -0.0501      2.00000
    139       0.1006      2.00000
    140       0.1768      2.00000
    141       0.1768      2.00000
    142       0.1997      2.00000
    143       0.2001      2.00000
    144       0.2084      2.00000
    145       0.2084      2.00000
    146       0.2661      2.00000
    147       0.3122      2.00000
    148       0.3122      2.00000
    149       0.3976      2.00000
    150       0.3976      2.00000
    151       0.4591      2.00000
    152       0.5209      2.00000
    153       0.5222      2.00000
    154       0.5222      2.00000
    155       0.5326      2.00000
    156       0.5326      2.00000
    157       0.5997      2.00000
    158       0.5997      2.00000
    159       0.7627      2.00000
    160       0.7627      2.00000
    161       0.7857      2.00000
    162       0.8572      2.00000
    163       0.8572      2.00000
    164       0.8664      2.00000
    165       0.8932      2.00000
    166       0.9677      2.00000
    167       0.9677      2.00000
    168       0.9873      2.00001
    169       1.0688      2.00072
    170       1.0688      2.00072
    171       1.0714      2.00082
    172       1.0714      2.00082
    173       1.1927      2.05461
    174       1.2042      2.06408
    175       1.2042      2.06408
    176       1.2703      1.94061
    177       1.2703      1.94061
    178       1.2978      1.69075
    179       1.2978      1.69074
    180       1.3149      1.46113
    181       1.3551      0.80473
    182       1.3926      0.26880
    183       1.4472     -0.05719
    184       1.5171     -0.03398
    185       1.5362     -0.02006
    186       1.5362     -0.02006
    187       1.5567     -0.01017
    188       1.5567     -0.01017
    189       1.7439     -0.00000
    190       1.7629     -0.00000
    191       1.8030     -0.00000
    192       2.1576     -0.00000
    193       2.1576     -0.00000
    194       2.2126     -0.00000
    195       2.2483     -0.00000
    196       2.2483     -0.00000
    197       2.5517     -0.00000
    198       2.5517     -0.00000
    199       2.7042     -0.00000
    200       3.4325     -0.00000
    201       3.4989     -0.00000
    202       3.5679     -0.00000
    203       3.6008     -0.00000
    204       3.6008     -0.00000
    205       4.2539      0.00000
    206       4.2539      0.00000
    207       4.2622      0.00000
    208       4.2622      0.00000
    209       5.0193      0.00000
    210       5.0195      0.00000
    211       5.4687      0.00000
    212       5.5327      0.00000
    213       5.7407      0.00000
    214       5.7442      0.00000
    215       6.2350      0.00000
    216       6.5708      0.00000

 k-point     3 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7438      2.00000
      2      -6.7438      2.00000
      3      -6.7438      2.00000
      4      -5.5081      2.00000
      5      -5.5081      2.00000
      6      -5.5081      2.00000
      7      -4.8827      2.00000
      8      -4.8827      2.00000
      9      -4.8827      2.00000
     10      -4.7369      2.00000
     11      -4.7369      2.00000
     12      -4.7369      2.00000
     13      -4.5542      2.00000
     14      -4.5542      2.00000
     15      -4.5542      2.00000
     16      -4.3899      2.00000
     17      -4.3899      2.00000
     18      -4.3899      2.00000
     19      -4.3747      2.00000
     20      -4.3747      2.00000
     21      -4.3747      2.00000
     22      -4.3586      2.00000
     23      -4.3586      2.00000
     24      -4.3586      2.00000
     25      -4.2505      2.00000
     26      -4.2505      2.00000
     27      -4.2505      2.00000
     28      -3.9881      2.00000
     29      -3.9881      2.00000
     30      -3.9881      2.00000
     31      -3.8924      2.00000
     32      -3.8924      2.00000
     33      -3.8924      2.00000
     34      -3.8745      2.00000
     35      -3.8745      2.00000
     36      -3.8745      2.00000
     37      -3.4443      2.00000
     38      -3.4443      2.00000
     39      -3.4443      2.00000
     40      -3.3467      2.00000
     41      -3.3467      2.00000
     42      -3.3467      2.00000
     43      -3.3436      2.00000
     44      -3.3436      2.00000
     45      -3.3436      2.00000
     46      -2.9703      2.00000
     47      -2.9703      2.00000
     48      -2.9703      2.00000
     49      -2.9103      2.00000
     50      -2.9103      2.00000
     51      -2.9103      2.00000
     52      -2.9030      2.00000
     53      -2.9030      2.00000
     54      -2.9030      2.00000
     55      -2.7551      2.00000
     56      -2.7551      2.00000
     57      -2.7551      2.00000
     58      -2.7245      2.00000
     59      -2.7245      2.00000
     60      -2.7245      2.00000
     61      -2.6372      2.00000
     62      -2.6372      2.00000
     63      -2.6372      2.00000
     64      -2.4162      2.00000
     65      -2.4162      2.00000
     66      -2.4161      2.00000
     67      -2.3554      2.00000
     68      -2.3554      2.00000
     69      -2.3554      2.00000
     70      -2.2103      2.00000
     71      -2.2103      2.00000
     72      -2.2103      2.00000
     73      -2.1570      2.00000
     74      -2.1570      2.00000
     75      -2.1570      2.00000
     76      -1.9846      2.00000
     77      -1.9846      2.00000
     78      -1.9846      2.00000
     79      -1.8884      2.00000
     80      -1.8884      2.00000
     81      -1.8884      2.00000
     82      -1.8436      2.00000
     83      -1.8436      2.00000
     84      -1.8436      2.00000
     85      -1.8168      2.00000
     86      -1.8168      2.00000
     87      -1.8168      2.00000
     88      -1.7721      2.00000
     89      -1.7721      2.00000
     90      -1.7721      2.00000
     91      -1.6437      2.00000
     92      -1.6437      2.00000
     93      -1.6437      2.00000
     94      -1.4442      2.00000
     95      -1.4442      2.00000
     96      -1.4442      2.00000
     97      -1.4438      2.00000
     98      -1.4438      2.00000
     99      -1.4438      2.00000
    100      -1.4348      2.00000
    101      -1.4348      2.00000
    102      -1.4348      2.00000
    103      -1.3341      2.00000
    104      -1.3341      2.00000
    105      -1.3341      2.00000
    106      -1.3190      2.00000
    107      -1.3190      2.00000
    108      -1.3190      2.00000
    109      -1.2080      2.00000
    110      -1.2080      2.00000
    111      -1.2080      2.00000
    112      -0.8188      2.00000
    113      -0.8188      2.00000
    114      -0.8188      2.00000
    115      -0.7815      2.00000
    116      -0.7815      2.00000
    117      -0.7815      2.00000
    118      -0.7398      2.00000
    119      -0.7398      2.00000
    120      -0.7398      2.00000
    121      -0.6950      2.00000
    122      -0.6950      2.00000
    123      -0.6950      2.00000
    124      -0.5122      2.00000
    125      -0.5122      2.00000
    126      -0.5122      2.00000
    127      -0.4675      2.00000
    128      -0.4675      2.00000
    129      -0.4675      2.00000
    130      -0.3422      2.00000
    131      -0.3422      2.00000
    132      -0.3422      2.00000
    133      -0.1891      2.00000
    134      -0.1891      2.00000
    135      -0.1891      2.00000
    136       0.0415      2.00000
    137       0.0415      2.00000
    138       0.0415      2.00000
    139       0.0950      2.00000
    140       0.0950      2.00000
    141       0.0950      2.00000
    142       0.1365      2.00000
    143       0.1365      2.00000
    144       0.1365      2.00000
    145       0.1888      2.00000
    146       0.1888      2.00000
    147       0.1888      2.00000
    148       0.2758      2.00000
    149       0.2758      2.00000
    150       0.2758      2.00000
    151       0.4607      2.00000
    152       0.4607      2.00000
    153       0.4607      2.00000
    154       0.5216      2.00000
    155       0.5216      2.00000
    156       0.5216      2.00000
    157       0.5297      2.00000
    158       0.5297      2.00000
    159       0.5297      2.00000
    160       0.9569      2.00000
    161       0.9569      2.00000
    162       0.9570      2.00000
    163       0.9828      2.00000
    164       0.9828      2.00000
    165       0.9828      2.00000
    166       1.1102      2.00475
    167       1.1103      2.00475
    168       1.1103      2.00475
    169       1.1845      2.04709
    170       1.1845      2.04709
    171       1.1845      2.04710
    172       1.2712      1.93473
    173       1.2712      1.93473
    174       1.2712      1.93472
    175       1.3552      0.80290
    176       1.3552      0.80289
    177       1.3552      0.80287
    178       1.3762      0.47676
    179       1.3762      0.47673
    180       1.3762      0.47673
    181       1.4620     -0.07043
    182       1.4620     -0.07043
    183       1.4621     -0.07043
    184       1.5449     -0.01524
    185       1.5449     -0.01523
    186       1.5449     -0.01523
    187       1.6043     -0.00141
    188       1.6043     -0.00141
    189       1.6043     -0.00141
    190       2.4316     -0.00000
    191       2.4316     -0.00000
    192       2.4316     -0.00000
    193       2.7130     -0.00000
    194       2.7130     -0.00000
    195       2.7130     -0.00000
    196       3.1414     -0.00000
    197       3.1414     -0.00000
    198       3.1414     -0.00000
    199       3.7173     -0.00000
    200       3.7173     -0.00000
    201       3.7175     -0.00000
    202       3.7686     -0.00000
    203       3.7686     -0.00000
    204       3.7687     -0.00000
    205       4.5182      0.00000
    206       4.5200      0.00000
    207       4.5390      0.00000
    208       4.9448      0.00000
    209       4.9570      0.00000
    210       5.0185      0.00000
    211       5.0352      0.00000
    212       5.0362      0.00000
    213       5.0463      0.00000
    214       5.0535      0.00000
    215       5.0583      0.00000
    216       5.3078      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
 -9.887  -0.021   0.000  -0.000   0.000   0.066   0.002  -0.000
 -0.021  -9.876   0.000  -0.000   0.000   0.002   0.065  -0.000
  0.000   0.000  -9.911  -0.000   0.000  -0.000  -0.000   0.069
 -0.000  -0.000  -0.000  -9.876   0.021   0.000   0.000   0.000
  0.000   0.000   0.000   0.021  -9.887  -0.000  -0.000  -0.000
  0.066   0.002  -0.000   0.000  -0.000   0.190  -0.000   0.000
  0.002   0.065  -0.000   0.000  -0.000  -0.000   0.191   0.000
 -0.000  -0.000   0.069   0.000  -0.000   0.000   0.000   0.190
  0.000   0.000   0.000   0.065  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.002   0.066   0.000   0.000   0.000
  0.000   0.000   0.003  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.731  -0.088   0.000  -0.000   0.000   0.070   0.071   0.000   0.000  -0.000  -0.000   0.000   0.004  -0.000   0.000  -0.000
 -0.088   1.787  -0.000  -0.000  -0.000   0.071   0.008   0.000  -0.000   0.000  -0.000  -0.000   0.012  -0.000  -0.000  -0.000
  0.000  -0.000   1.653  -0.000  -0.000   0.000   0.000   0.131   0.000  -0.000  -0.018   0.001   0.000  -0.004   0.000  -0.000
 -0.000  -0.000  -0.000   1.787   0.088   0.000  -0.000   0.000   0.008  -0.071   0.000   0.000  -0.000   0.000   0.012   0.000
 -0.000  -0.000  -0.000   0.088   1.731  -0.000   0.000  -0.000  -0.071   0.070   0.000  -0.000   0.000   0.000  -0.004  -0.000
  0.070   0.071   0.000   0.000  -0.000   0.303   0.009   0.000   0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
  0.071   0.008   0.000  -0.000   0.000   0.009   0.306   0.000  -0.000   0.000  -0.000   0.000  -0.004   0.000   0.000   0.000
  0.000   0.000   0.131   0.000  -0.000   0.000   0.000   0.297   0.000  -0.000   0.011   0.005  -0.000   0.005  -0.000   0.000
  0.000  -0.000   0.000   0.008  -0.071   0.000  -0.000   0.000   0.306  -0.009  -0.000  -0.000   0.000  -0.000  -0.004  -0.000
 -0.000   0.000  -0.000  -0.071   0.070   0.000   0.000  -0.000  -0.009   0.303  -0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.000  -0.018   0.000   0.000   0.000  -0.000   0.011  -0.000  -0.000   1.076  -0.407  -0.000   0.003   0.000  -0.000
  0.000  -0.000   0.001   0.000  -0.000   0.000   0.000   0.005  -0.000  -0.000  -0.407   0.193  -0.000  -0.001  -0.000   0.000
  0.004   0.012   0.000  -0.000   0.000  -0.001  -0.004  -0.000   0.000  -0.000  -0.000  -0.000   0.194  -0.000  -0.000  -0.009
 -0.000  -0.000  -0.004   0.000   0.000   0.000   0.000   0.005  -0.000  -0.000   0.003  -0.001  -0.000   0.196   0.000  -0.000
  0.000  -0.000   0.000   0.012  -0.004  -0.000   0.000  -0.000  -0.004   0.001   0.000  -0.000  -0.000   0.000   0.194   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.009   0.000   0.000   0.000
  0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.009  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.009  -0.000


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


    CHARGE:  cpu time    0.5289: real time    0.5283
    FORLOC:  cpu time    0.0260: real time    0.0261
    FORNL :  cpu time    1.9417: real time    1.9428
    STRESS:  cpu time    5.2712: real time    5.2712
    FORCOR:  cpu time    0.1710: real time    0.1716
    FORHAR:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0080: real time    0.0079
    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  1819.17415  1819.17415  1819.17415
  Ewald   50104.74578 50104.74579-69934.49120     0.00000     0.00000     0.00000
  Hartree 57355.81806 57355.81807-55738.73513    -0.00001    -0.00001     0.00001
  E(xc)   -1591.23045 -1591.23045 -1601.25681     0.00000     0.00000    -0.00000
  Local  ************************119957.69989    -0.00003     0.00007    -0.00004
  n-local -1259.31770 -1171.45835 -1242.25269    -0.01735     0.00752    -1.40202
  augment  1400.79559  1400.79321  1438.05434     0.00198    -0.00221     0.00125
  Kinetic  5118.21955  5226.37885  5303.60841     0.00004    -0.00013   -22.77931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.82418   -32.82418     1.80097     0.00000     0.00000     0.00000
  in kB     -50.73700   -50.73700     2.78379     0.00000     0.00000     0.00000
  external pressure =      -32.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1036.52
      direct lattice vectors                 reciprocal lattice vectors
     7.293214350 -4.210739270  0.000000000     0.137113754  0.000000000  0.000000000
     0.000000000  8.421478530  0.000000000     0.068556877  0.118743994  0.000000000
     0.000000000  0.000000000 16.876108430     0.000000000  0.000000000  0.059255367

  length of vectors
     8.421478537  8.421478530 16.876108430     0.137113754  0.137113754  0.059255367


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.727E-06 -.143E-06 0.606E+03   0.186E-08 -.754E-10 -.606E+03   0.520E-17 -.607E-17 0.135E+00   0.110E-08 -.129E-08 -.327E-01
   0.205E-05 -.360E-05 -.606E+03   0.186E-08 -.756E-09 0.606E+03   -.282E-17 -.694E-17 -.135E+00   0.123E-08 -.230E-08 0.295E-01
   -.313E-06 0.558E-06 0.181E+04   -.231E-07 -.236E-07 -.181E+04   -.325E-18 0.434E-18 0.629E-01   -.138E-08 0.232E-08 -.409E-01
   -.838E-05 0.142E-04 -.181E+04   0.254E-07 0.199E-07 0.181E+04   0.103E-17 0.217E-17 -.621E-01   -.529E-08 0.882E-08 0.408E-01
   0.727E-06 -.143E-06 0.606E+03   -.218E-08 0.171E-09 -.606E+03   0.195E-17 -.954E-17 0.135E+00   0.119E-08 -.129E-08 -.327E-01
   0.205E-05 -.360E-05 -.606E+03   -.219E-08 -.492E-09 0.606E+03   0.455E-17 0.520E-17 -.135E+00   0.133E-08 -.230E-08 0.295E-01
   -.312E-06 0.558E-06 0.181E+04   -.272E-07 -.234E-07 -.181E+04   -.136E-17 -.152E-17 0.629E-01   -.129E-08 0.232E-08 -.409E-01
   -.838E-05 0.142E-04 -.181E+04   0.213E-07 0.200E-07 0.181E+04   -.867E-18 0.336E-17 -.621E-01   -.520E-08 0.882E-08 0.408E-01
   0.727E-06 -.143E-06 0.606E+03   0.710E-09 0.962E-10 -.606E+03   0.542E-17 -.694E-17 0.135E+00   0.108E-08 -.129E-08 -.327E-01
   0.205E-05 -.360E-05 -.606E+03   -.105E-08 -.645E-09 0.606E+03   0.390E-17 0.260E-17 -.135E+00   0.134E-08 -.230E-08 0.295E-01
   -.312E-06 0.558E-06 0.181E+04   -.253E-07 -.235E-07 -.181E+04   -.136E-17 0.325E-18 0.629E-01   -.132E-08 0.232E-08 -.409E-01
   -.838E-05 0.142E-04 -.181E+04   0.235E-07 0.199E-07 0.181E+04   0.705E-18 0.477E-17 -.621E-01   -.525E-08 0.882E-08 0.408E-01
   0.726E-06 -.144E-06 0.606E+03   0.303E-08 0.205E-08 -.606E+03   0.239E-17 -.694E-17 0.135E+00   0.106E-08 -.135E-08 -.327E-01
   0.205E-05 -.361E-05 -.606E+03   0.321E-08 0.178E-08 0.606E+03   -.195E-17 0.867E-18 -.135E+00   0.118E-08 -.240E-08 0.295E-01
   -.313E-06 0.558E-06 0.181E+04   -.220E-07 -.215E-07 -.181E+04   0.271E-18 -.195E-17 0.629E-01   -.142E-08 0.225E-08 -.409E-01
   -.838E-05 0.142E-04 -.181E+04   0.265E-07 0.220E-07 0.181E+04   -.651E-18 0.217E-18 -.621E-01   -.533E-08 0.875E-08 0.408E-01
   0.727E-06 -.143E-06 0.606E+03   -.101E-08 0.230E-08 -.606E+03   -.239E-17 -.191E-16 0.135E+00   0.116E-08 -.135E-08 -.327E-01
   0.205E-05 -.360E-05 -.606E+03   -.836E-09 0.204E-08 0.606E+03   -.542E-17 0.000E+00 -.135E+00   0.127E-08 -.240E-08 0.295E-01
   -.312E-06 0.558E-06 0.181E+04   -.261E-07 -.214E-07 -.181E+04   0.542E-18 -.141E-17 0.629E-01   -.133E-08 0.225E-08 -.409E-01
   -.838E-05 0.142E-04 -.181E+04   0.224E-07 0.221E-07 0.181E+04   0.114E-17 -.108E-18 -.621E-01   -.523E-08 0.876E-08 0.408E-01
   0.726E-06 -.143E-06 0.606E+03   0.187E-08 0.222E-08 -.606E+03   -.434E-18 -.781E-17 0.135E+00   0.105E-08 -.135E-08 -.327E-01
   0.205E-05 -.361E-05 -.606E+03   0.305E-09 0.189E-08 0.606E+03   -.260E-17 0.694E-17 -.135E+00   0.129E-08 -.240E-08 0.295E-01
   -.313E-06 0.558E-06 0.181E+04   -.243E-07 -.214E-07 -.181E+04   -.813E-18 -.867E-18 0.629E-01   -.136E-08 0.225E-08 -.409E-01
   -.838E-05 0.142E-04 -.181E+04   0.246E-07 0.220E-07 0.181E+04   0.813E-18 0.325E-18 -.621E-01   -.529E-08 0.876E-08 0.408E-01
   0.727E-06 -.143E-06 0.606E+03   0.747E-09 -.212E-08 -.606E+03   0.173E-17 -.434E-17 0.135E+00   0.112E-08 -.125E-08 -.327E-01
   0.205E-05 -.360E-05 -.606E+03   0.146E-08 -.177E-08 0.606E+03   -.282E-17 0.607E-17 -.135E+00   0.122E-08 -.232E-08 0.295E-01
   -.313E-06 0.558E-06 0.181E+04   -.213E-07 -.200E-07 -.181E+04   0.705E-18 -.217E-18 0.629E-01   -.142E-08 0.224E-08 -.409E-01
   -.838E-05 0.142E-04 -.181E+04   0.268E-07 0.230E-07 0.181E+04   0.434E-18 -.651E-18 -.621E-01   -.532E-08 0.876E-08 0.408E-01
   0.728E-06 -.143E-06 0.606E+03   -.330E-08 -.187E-08 -.606E+03   -.173E-17 0.173E-17 0.135E+00   0.122E-08 -.125E-08 -.327E-01
   0.205E-05 -.360E-05 -.606E+03   -.260E-08 -.152E-08 0.606E+03   0.759E-17 0.260E-17 -.135E+00   0.132E-08 -.232E-08 0.295E-01
   -.313E-06 0.558E-06 0.181E+04   -.253E-07 -.199E-07 -.181E+04   -.206E-17 -.217E-18 0.629E-01   -.133E-08 0.225E-08 -.409E-01
   -.838E-05 0.142E-04 -.181E+04   0.227E-07 0.231E-07 0.181E+04   -.759E-18 0.152E-17 -.621E-01   -.523E-08 0.876E-08 0.408E-01
   0.727E-06 -.143E-06 0.606E+03   -.411E-09 -.195E-08 -.606E+03   -.217E-17 -.520E-17 0.135E+00   0.111E-08 -.125E-08 -.327E-01
   0.205E-05 -.360E-05 -.606E+03   -.146E-08 -.167E-08 0.606E+03   -.867E-18 0.954E-17 -.135E+00   0.133E-08 -.232E-08 0.295E-01
   -.313E-06 0.558E-06 0.181E+04   -.235E-07 -.200E-07 -.181E+04   -.922E-18 0.130E-17 0.629E-01   -.136E-08 0.224E-08 -.409E-01
   -.838E-05 0.142E-04 -.181E+04   0.250E-07 0.230E-07 0.181E+04   0.325E-18 -.867E-18 -.621E-01   -.529E-08 0.876E-08 0.408E-01
 -----------------------------------------------------------------------------------------------
   -.532E-04 0.992E-04 0.295E-01   -.103E-13 -.111E-12 0.227E-12   0.640E-17 -.307E-16 0.837E-02   -.381E-07 0.667E-07 -.298E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.78441      0.85618      2.29204        -0.000000      0.000000      0.243298
      0.16369      0.85618      4.58407         0.000000      0.000000     -0.243458
      0.97405     -0.54740      0.00000        -0.000000      0.000000     -0.103119
      0.97405     -0.54740      6.87611         0.000000     -0.000000      0.103279
      4.21548     -0.54740      2.29204        -0.000000      0.000000      0.243298
      2.59476     -0.54740      4.58407        -0.000000      0.000000     -0.243458
      3.40512     -1.95098      0.00000        -0.000000      0.000000     -0.103119
      3.40512     -1.95098      6.87611        -0.000000     -0.000000      0.103279
      6.64655     -1.95098      2.29204        -0.000000      0.000000      0.243298
      5.02584     -1.95098      4.58407         0.000000     -0.000000     -0.243458
      5.83619     -3.35456      0.00000        -0.000000      0.000000     -0.103119
      5.83619     -3.35456      6.87611        -0.000000     -0.000000      0.103279
      1.78441      3.66334      2.29204        -0.000000      0.000000      0.243298
      0.16369      3.66334      4.58407         0.000000      0.000000     -0.243458
      0.97405      2.25976      0.00000        -0.000000      0.000000     -0.103119
      0.97405      2.25976      6.87611        -0.000000     -0.000000      0.103279
      4.21548      2.25976      2.29204        -0.000000      0.000000      0.243298
      2.59476      2.25976      4.58407        -0.000000      0.000000     -0.243458
      3.40512      0.85618      0.00000        -0.000000      0.000000     -0.103119
      3.40512      0.85618      6.87611         0.000000     -0.000000      0.103279
      6.64655      0.85618      2.29204        -0.000000      0.000000      0.243298
      5.02584      0.85618      4.58407        -0.000000      0.000000     -0.243458
      5.83619     -0.54740      0.00000        -0.000000      0.000000     -0.103119
      5.83619     -0.54740      6.87611         0.000000     -0.000000      0.103279
      1.78441      6.47050      2.29204        -0.000000      0.000000      0.243298
      0.16369      6.47050      4.58407         0.000000     -0.000000     -0.243458
      0.97405      5.06692      0.00000        -0.000000      0.000000     -0.103119
      0.97405      5.06692      6.87611         0.000000      0.000000      0.103279
      4.21548      5.06692      2.29204        -0.000000      0.000000      0.243298
      2.59476      5.06692      4.58407         0.000000      0.000000     -0.243458
      3.40512      3.66334      0.00000        -0.000000      0.000000     -0.103119
      3.40512      3.66334      6.87611         0.000000      0.000000      0.103279
      6.64655      3.66334      2.29204        -0.000000      0.000000      0.243298
      5.02584      3.66334      4.58407         0.000000     -0.000000     -0.243458
      5.83619      2.25976      0.00000        -0.000000      0.000000     -0.103119
      5.83619      2.25976      6.87611         0.000000      0.000000      0.103279
 -----------------------------------------------------------------------------------
    total drift:                               -0.000053      0.000099      0.008151
  FORCES: max atom, RMS     0.243458    0.132229
  Number: max atom                10
  FORCE total and by dimension    0.793376    0.243458


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -207.31741364 eV

  energy  without entropy=     -207.29346555  energy(sigma->0) =     -207.30943094
 


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


    POTLOK:  cpu time    0.1740: real time    0.1847


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




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


    WAVPRE:  cpu time    0.0330: real time    0.0324
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0010: real time    0.0015

 real space projection operators:
  total allocation   :      16901.16 KBytes
  max/ min on nodes  :       2824.88       2808.84

    ORTHCH:  cpu time    1.0368: real time    1.0373
     LOOP+:  cpu time  126.7747: real time  127.0126


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


    POTLOK:  cpu time    0.1560: real time    0.1554
    SETDIJ:  cpu time    0.0170: real time    0.0174
     EDDAV:  cpu time    9.0046: real time    9.0060
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.5149: real time    0.5147
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    9.6985: real time    9.7035

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.8856690E-02  (-0.1428620E+00)
 number of electron     360.0000004 magnetization 
 augmentation part      112.9369758 magnetization 

  free energy =  -0.207326237680E+03  energy without entropy=  -0.207302526310E+03


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




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


    POTLOK:  cpu time    0.1220: real time    0.1224
    SETDIJ:  cpu time    0.0140: real time    0.0142
    EDDIAG:  cpu time    1.0788: real time    1.0790
  RMM-DIIS:  cpu time    3.8964: real time    3.8961
    ORTHCH:  cpu time    0.3310: real time    0.3308
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.5229: real time    0.5227
    MIXING:  cpu time    0.0040: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    5.9721: real time    5.9744

 eigenvalue-minimisations  :  1307
 total energy-change (2. order) :-0.8315525E-02  (-0.1922104E-02)
 number of electron     360.0000004 magnetization 
 augmentation part      112.9444897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1185
  0.1185

  free energy =  -0.207334553205E+03  energy without entropy=  -0.207313579417E+03


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




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


    POTLOK:  cpu time    0.1560: real time    0.1554
    SETDIJ:  cpu time    0.0170: real time    0.0170
    EDDIAG:  cpu time    1.4828: real time    1.4832
  RMM-DIIS:  cpu time    5.0912: real time    5.0915
    ORTHCH:  cpu time    0.3409: real time    0.3412
       DOS:  cpu time    0.0030: real time    0.0023
    CHARGE:  cpu time    0.5219: real time    0.5223
    MIXING:  cpu time    0.0050: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    7.6178: real time    7.6302

 eigenvalue-minimisations  :  1449
 total energy-change (2. order) : 0.6168729E-02  (-0.3241454E-03)
 number of electron     360.0000004 magnetization 
 augmentation part      112.9436271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2295
  0.3608  0.0981

  free energy =  -0.207328384477E+03  energy without entropy=  -0.207306126335E+03


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




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


    POTLOK:  cpu time    0.1560: real time    0.1552
    SETDIJ:  cpu time    0.0160: real time    0.0163
    EDDIAG:  cpu time    1.4818: real time    1.4819
  RMM-DIIS:  cpu time    2.5776: real time    2.5774
    ORTHCH:  cpu time    0.2930: real time    0.2938
       DOS:  cpu time    0.0030: real time    0.0023
    CHARGE:  cpu time    0.3819: real time    0.3819
    MIXING:  cpu time    0.0030: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    4.9133: real time    4.9260

 eigenvalue-minimisations  :   925
 total energy-change (2. order) : 0.3125586E-03  (-0.4351450E-04)
 number of electron     360.0000004 magnetization 
 augmentation part      112.9418669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2526
  0.3901  0.2689  0.0988

  free energy =  -0.207328071918E+03  energy without entropy=  -0.207304495627E+03


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




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


    POTLOK:  cpu time    0.1210: real time    0.1219
    SETDIJ:  cpu time    0.0140: real time    0.0140
    EDDIAG:  cpu time    1.1938: real time    1.1931
  RMM-DIIS:  cpu time    2.2027: real time    2.2032
    ORTHCH:  cpu time    0.3120: real time    0.3115
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8464: real time    3.8585

 eigenvalue-minimisations  :   693
 total energy-change (2. order) : 0.5627561E-04  (-0.8682821E-05)
 number of electron     360.0000004 magnetization 
 augmentation part      112.9418669 magnetization 

  free energy =  -0.207328015643E+03  energy without entropy=  -0.207305014876E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059
  (the norm of the test charge is              1.0000)
       1 -55.3740       2 -55.3711       3 -54.8799       4 -54.8715       5 -55.3740
       6 -55.3711       7 -54.8799       8 -54.8715       9 -55.3740      10 -55.3711
      11 -54.8799      12 -54.8715      13 -55.3740      14 -55.3711      15 -54.8799
      16 -54.8715      17 -55.3740      18 -55.3711      19 -54.8799      20 -54.8715
      21 -55.3740      22 -55.3711      23 -54.8799      24 -54.8715      25 -55.3740
      26 -55.3711      27 -54.8799      28 -54.8715      29 -55.3740      30 -55.3711
      31 -54.8799      32 -54.8715      33 -55.3740      34 -55.3711      35 -54.8799
      36 -54.8715
 
 
 
 E-fermi :   1.3475     XC(G=0):  -8.2364     alpha+bet : -6.9436


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9131      2.00000
      2      -6.6009      2.00000
      3      -5.4645      2.00000
      4      -5.4048      2.00000
      5      -5.4048      2.00000
      6      -5.4048      2.00000
      7      -5.4048      2.00000
      8      -5.4048      2.00000
      9      -5.4048      2.00000
     10      -5.3956      2.00000
     11      -4.8185      2.00000
     12      -4.8185      2.00000
     13      -4.8185      2.00000
     14      -4.8185      2.00000
     15      -4.8185      2.00000
     16      -4.8185      2.00000
     17      -4.3110      2.00000
     18      -4.3110      2.00000
     19      -4.3109      2.00000
     20      -4.3109      2.00000
     21      -4.3109      2.00000
     22      -4.3109      2.00000
     23      -4.0926      2.00000
     24      -4.0926      2.00000
     25      -4.0926      2.00000
     26      -4.0926      2.00000
     27      -4.0926      2.00000
     28      -4.0926      2.00000
     29      -3.8357      2.00000
     30      -3.8357      2.00000
     31      -3.8357      2.00000
     32      -3.8357      2.00000
     33      -3.8357      2.00000
     34      -3.8357      2.00000
     35      -3.8291      2.00000
     36      -3.8291      2.00000
     37      -3.8260      2.00000
     38      -3.8260      2.00000
     39      -3.7556      2.00000
     40      -3.7556      2.00000
     41      -3.2043      2.00000
     42      -3.2043      2.00000
     43      -3.1901      2.00000
     44      -3.1901      2.00000
     45      -3.1226      2.00000
     46      -3.1226      2.00000
     47      -3.1226      2.00000
     48      -3.1226      2.00000
     49      -3.1226      2.00000
     50      -3.1226      2.00000
     51      -2.9668      2.00000
     52      -2.9668      2.00000
     53      -2.8991      2.00000
     54      -2.8991      2.00000
     55      -2.3237      2.00000
     56      -2.3237      2.00000
     57      -2.3237      2.00000
     58      -2.3237      2.00000
     59      -2.3237      2.00000
     60      -2.3237      2.00000
     61      -2.2852      2.00000
     62      -2.1419      2.00000
     63      -2.1419      2.00000
     64      -2.1361      2.00000
     65      -2.1361      2.00000
     66      -2.1116      2.00000
     67      -2.1116      2.00000
     68      -2.1091      2.00000
     69      -2.1091      2.00000
     70      -2.1091      2.00000
     71      -2.1091      2.00000
     72      -2.1091      2.00000
     73      -2.1091      2.00000
     74      -2.0970      2.00000
     75      -2.0164      2.00000
     76      -2.0164      2.00000
     77      -1.8781      2.00000
     78      -1.8781      2.00000
     79      -1.8781      2.00000
     80      -1.8781      2.00000
     81      -1.8781      2.00000
     82      -1.8781      2.00000
     83      -1.6599      2.00000
     84      -1.6599      2.00000
     85      -1.6599      2.00000
     86      -1.6599      2.00000
     87      -1.6599      2.00000
     88      -1.6599      2.00000
     89      -1.5866      2.00000
     90      -1.5866      2.00000
     91      -1.4887      2.00000
     92      -1.4887      2.00000
     93      -1.4432      2.00000
     94      -1.4432      2.00000
     95      -1.4363      2.00000
     96      -1.4363      2.00000
     97      -1.3808      2.00000
     98      -1.3808      2.00000
     99      -1.3725      2.00000
    100      -1.3725      2.00000
    101      -1.2751      2.00000
    102      -1.2422      2.00000
    103      -1.2422      2.00000
    104      -1.2422      2.00000
    105      -1.2422      2.00000
    106      -1.2422      2.00000
    107      -1.2422      2.00000
    108      -0.6939      2.00000
    109      -0.6939      2.00000
    110      -0.6939      2.00000
    111      -0.6939      2.00000
    112      -0.6939      2.00000
    113      -0.6939      2.00000
    114      -0.6779      2.00000
    115      -0.6779      2.00000
    116      -0.6779      2.00000
    117      -0.6779      2.00000
    118      -0.6779      2.00000
    119      -0.6779      2.00000
    120      -0.5540      2.00000
    121      -0.5540      2.00000
    122      -0.4497      2.00000
    123      -0.4497      2.00000
    124      -0.4497      2.00000
    125      -0.4497      2.00000
    126      -0.4497      2.00000
    127      -0.4497      2.00000
    128      -0.1672      2.00000
    129      -0.1672      2.00000
    130      -0.1615      2.00000
    131      -0.1615      2.00000
    132      -0.1448      2.00000
    133      -0.1448      2.00000
    134       0.1097      2.00000
    135       0.1097      2.00000
    136       0.1097      2.00000
    137       0.1097      2.00000
    138       0.1097      2.00000
    139       0.1097      2.00000
    140       0.1857      2.00000
    141       0.1857      2.00000
    142       0.3377      2.00000
    143       0.3377      2.00000
    144       0.3377      2.00000
    145       0.3377      2.00000
    146       0.3377      2.00000
    147       0.3377      2.00000
    148       0.5635      2.00000
    149       0.5635      2.00000
    150       0.5635      2.00000
    151       0.5635      2.00000
    152       0.5635      2.00000
    153       0.5635      2.00000
    154       0.5764      2.00000
    155       0.5764      2.00000
    156       0.5764      2.00000
    157       0.5764      2.00000
    158       0.5764      2.00000
    159       0.5764      2.00000
    160       0.7470      2.00000
    161       0.7470      2.00000
    162       0.7872      2.00000
    163       0.7872      2.00000
    164       0.7872      2.00000
    165       0.7872      2.00000
    166       0.7872      2.00000
    167       0.7872      2.00000
    168       0.8963      2.00000
    169       0.8963      2.00000
    170       0.8963      2.00000
    171       0.8963      2.00000
    172       0.8963      2.00000
    173       0.8963      2.00000
    174       0.9039      2.00000
    175       0.9039      2.00000
    176       1.0127      2.00002
    177       1.0127      2.00002
    178       1.0127      2.00002
    179       1.0127      2.00002
    180       1.0127      2.00002
    181       1.0127      2.00002
    182       1.0259      2.00005
    183       1.0857      2.00134
    184       1.0857      2.00134
    185       1.0861      2.00137
    186       1.0861      2.00137
    187       1.0871      2.00143
    188       1.0871      2.00143
    189       1.3398      1.13003
    190       1.3398      1.13000
    191       1.4494     -0.05396
    192       1.4494     -0.05396
    193       1.4494     -0.05396
    194       1.4494     -0.05396
    195       1.4494     -0.05396
    196       1.4494     -0.05396
    197       2.0656     -0.00000
    198       2.2570     -0.00000
    199       2.2570     -0.00000
    200       2.2570     -0.00000
    201       2.2570     -0.00000
    202       2.2570     -0.00000
    203       2.2570     -0.00000
    204       4.5952      0.00000
    205       4.5952      0.00000
    206       4.5952      0.00000
    207       4.5952      0.00000
    208       4.5952      0.00000
    209       4.5952      0.00000
    210       6.1330      0.00000
    211       6.1330      0.00000
    212       6.1851      0.00000
    213       6.1852      0.00000
    214       6.1855      0.00000
    215       6.1855      0.00000
    216       6.6080      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5007      2.00000
      2      -6.4295      2.00000
      3      -6.1985      2.00000
      4      -5.5647      2.00000
      5      -5.5647      2.00000
      6      -5.2715      2.00000
      7      -5.1666      2.00000
      8      -5.0550      2.00000
      9      -5.0140      2.00000
     10      -4.9579      2.00000
     11      -4.9224      2.00000
     12      -4.9224      2.00000
     13      -4.6796      2.00000
     14      -4.6796      2.00000
     15      -4.6109      2.00000
     16      -4.6109      2.00000
     17      -4.5142      2.00000
     18      -4.3404      2.00000
     19      -4.2823      2.00000
     20      -4.2644      2.00000
     21      -4.2644      2.00000
     22      -4.2218      2.00000
     23      -4.2218      2.00000
     24      -4.2203      2.00000
     25      -4.2203      2.00000
     26      -4.1332      2.00000
     27      -4.0999      2.00000
     28      -4.0121      2.00000
     29      -4.0121      2.00000
     30      -3.9953      2.00000
     31      -3.9953      2.00000
     32      -3.7655      2.00000
     33      -3.7655      2.00000
     34      -3.7165      2.00000
     35      -3.7165      2.00000
     36      -3.6919      2.00000
     37      -3.6919      2.00000
     38      -3.5077      2.00000
     39      -3.5077      2.00000
     40      -3.3855      2.00000
     41      -3.3813      2.00000
     42      -3.3813      2.00000
     43      -3.2921      2.00000
     44      -3.2303      2.00000
     45      -3.2303      2.00000
     46      -3.2235      2.00000
     47      -3.2235      2.00000
     48      -3.0283      2.00000
     49      -3.0283      2.00000
     50      -2.9855      2.00000
     51      -2.9855      2.00000
     52      -2.9402      2.00000
     53      -2.9402      2.00000
     54      -2.8465      2.00000
     55      -2.8465      2.00000
     56      -2.7779      2.00000
     57      -2.7206      2.00000
     58      -2.5702      2.00000
     59      -2.5692      2.00000
     60      -2.5692      2.00000
     61      -2.4380      2.00000
     62      -2.4173      2.00000
     63      -2.3649      2.00000
     64      -2.3649      2.00000
     65      -2.3408      2.00000
     66      -2.3408      2.00000
     67      -2.3337      2.00000
     68      -2.2426      2.00000
     69      -2.1059      2.00000
     70      -2.1059      2.00000
     71      -2.0857      2.00000
     72      -2.0857      2.00000
     73      -2.0298      2.00000
     74      -2.0143      2.00000
     75      -2.0143      2.00000
     76      -1.9763      2.00000
     77      -1.9429      2.00000
     78      -1.9429      2.00000
     79      -1.8524      2.00000
     80      -1.8524      2.00000
     81      -1.8506      2.00000
     82      -1.8372      2.00000
     83      -1.8178      2.00000
     84      -1.8178      2.00000
     85      -1.8094      2.00000
     86      -1.8024      2.00000
     87      -1.7933      2.00000
     88      -1.7932      2.00000
     89      -1.7031      2.00000
     90      -1.7031      2.00000
     91      -1.6554      2.00000
     92      -1.6437      2.00000
     93      -1.6437      2.00000
     94      -1.4998      2.00000
     95      -1.4639      2.00000
     96      -1.4639      2.00000
     97      -1.4497      2.00000
     98      -1.4496      2.00000
     99      -1.4416      2.00000
    100      -1.3381      2.00000
    101      -1.3381      2.00000
    102      -1.3341      2.00000
    103      -1.3265      2.00000
    104      -1.3207      2.00000
    105      -1.2021      2.00000
    106      -1.1254      2.00000
    107      -1.1254      2.00000
    108      -1.0507      2.00000
    109      -1.0507      2.00000
    110      -1.0475      2.00000
    111      -1.0155      2.00000
    112      -0.8867      2.00000
    113      -0.8867      2.00000
    114      -0.7554      2.00000
    115      -0.7487      2.00000
    116      -0.7214      2.00000
    117      -0.7147      2.00000
    118      -0.7147      2.00000
    119      -0.6753      2.00000
    120      -0.6753      2.00000
    121      -0.6653      2.00000
    122      -0.6653      2.00000
    123      -0.5574      2.00000
    124      -0.5574      2.00000
    125      -0.5248      2.00000
    126      -0.5248      2.00000
    127      -0.5151      2.00000
    128      -0.4413      2.00000
    129      -0.3709      2.00000
    130      -0.3089      2.00000
    131      -0.3089      2.00000
    132      -0.3062      2.00000
    133      -0.1180      2.00000
    134      -0.1180      2.00000
    135      -0.1031      2.00000
    136      -0.0946      2.00000
    137      -0.0505      2.00000
    138      -0.0505      2.00000
    139       0.0998      2.00000
    140       0.1799      2.00000
    141       0.1799      2.00000
    142       0.2026      2.00000
    143       0.2091      2.00000
    144       0.2105      2.00000
    145       0.2105      2.00000
    146       0.2728      2.00000
    147       0.3152      2.00000
    148       0.3152      2.00000
    149       0.4010      2.00000
    150       0.4010      2.00000
    151       0.4608      2.00000
    152       0.5275      2.00000
    153       0.5295      2.00000
    154       0.5295      2.00000
    155       0.5334      2.00000
    156       0.5334      2.00000
    157       0.6001      2.00000
    158       0.6001      2.00000
    159       0.7673      2.00000
    160       0.7673      2.00000
    161       0.7922      2.00000
    162       0.8601      2.00000
    163       0.8601      2.00000
    164       0.8678      2.00000
    165       0.8961      2.00000
    166       0.9718      2.00000
    167       0.9718      2.00000
    168       0.9932      2.00001
    169       1.0721      2.00069
    170       1.0721      2.00069
    171       1.0756      2.00082
    172       1.0756      2.00082
    173       1.1958      2.05378
    174       1.2082      2.06400
    175       1.2082      2.06401
    176       1.2731      1.94890
    177       1.2731      1.94890
    178       1.3028      1.67965
    179       1.3028      1.67964
    180       1.3176      1.48180
    181       1.3588      0.81053
    182       1.3962      0.27521
    183       1.4526     -0.05922
    184       1.5217     -0.03358
    185       1.5398     -0.02035
    186       1.5398     -0.02035
    187       1.5607     -0.01023
    188       1.5607     -0.01023
    189       1.7468     -0.00000
    190       1.7692     -0.00000
    191       1.8092     -0.00000
    192       2.1598     -0.00000
    193       2.1598     -0.00000
    194       2.2150     -0.00000
    195       2.2523     -0.00000
    196       2.2523     -0.00000
    197       2.5577     -0.00000
    198       2.5577     -0.00000
    199       2.7094     -0.00000
    200       3.4349     -0.00000
    201       3.4999     -0.00000
    202       3.5709     -0.00000
    203       3.6027     -0.00000
    204       3.6027     -0.00000
    205       4.2577      0.00000
    206       4.2577      0.00000
    207       4.2655      0.00000
    208       4.2655      0.00000
    209       5.0253      0.00000
    210       5.0253      0.00000
    211       5.4721      0.00000
    212       5.5353      0.00000
    213       5.7439      0.00000
    214       5.7439      0.00000
    215       6.2224      0.00000
    216       6.2242      0.00000

 k-point     3 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7421      2.00000
      2      -6.7421      2.00000
      3      -6.7421      2.00000
      4      -5.4975      2.00000
      5      -5.4975      2.00000
      6      -5.4975      2.00000
      7      -4.8814      2.00000
      8      -4.8814      2.00000
      9      -4.8814      2.00000
     10      -4.7357      2.00000
     11      -4.7357      2.00000
     12      -4.7357      2.00000
     13      -4.5547      2.00000
     14      -4.5547      2.00000
     15      -4.5547      2.00000
     16      -4.3886      2.00000
     17      -4.3886      2.00000
     18      -4.3886      2.00000
     19      -4.3729      2.00000
     20      -4.3729      2.00000
     21      -4.3729      2.00000
     22      -4.3518      2.00000
     23      -4.3518      2.00000
     24      -4.3518      2.00000
     25      -4.2458      2.00000
     26      -4.2458      2.00000
     27      -4.2458      2.00000
     28      -3.9771      2.00000
     29      -3.9771      2.00000
     30      -3.9771      2.00000
     31      -3.8818      2.00000
     32      -3.8818      2.00000
     33      -3.8818      2.00000
     34      -3.8697      2.00000
     35      -3.8697      2.00000
     36      -3.8697      2.00000
     37      -3.4390      2.00000
     38      -3.4390      2.00000
     39      -3.4390      2.00000
     40      -3.3422      2.00000
     41      -3.3422      2.00000
     42      -3.3422      2.00000
     43      -3.3310      2.00000
     44      -3.3310      2.00000
     45      -3.3310      2.00000
     46      -2.9583      2.00000
     47      -2.9583      2.00000
     48      -2.9583      2.00000
     49      -2.9113      2.00000
     50      -2.9113      2.00000
     51      -2.9113      2.00000
     52      -2.8921      2.00000
     53      -2.8921      2.00000
     54      -2.8921      2.00000
     55      -2.7472      2.00000
     56      -2.7472      2.00000
     57      -2.7472      2.00000
     58      -2.7220      2.00000
     59      -2.7220      2.00000
     60      -2.7220      2.00000
     61      -2.6355      2.00000
     62      -2.6355      2.00000
     63      -2.6355      2.00000
     64      -2.4111      2.00000
     65      -2.4111      2.00000
     66      -2.4111      2.00000
     67      -2.3510      2.00000
     68      -2.3510      2.00000
     69      -2.3510      2.00000
     70      -2.2060      2.00000
     71      -2.2060      2.00000
     72      -2.2060      2.00000
     73      -2.1474      2.00000
     74      -2.1474      2.00000
     75      -2.1474      2.00000
     76      -1.9783      2.00000
     77      -1.9783      2.00000
     78      -1.9783      2.00000
     79      -1.8849      2.00000
     80      -1.8849      2.00000
     81      -1.8849      2.00000
     82      -1.8353      2.00000
     83      -1.8353      2.00000
     84      -1.8353      2.00000
     85      -1.8141      2.00000
     86      -1.8141      2.00000
     87      -1.8141      2.00000
     88      -1.7654      2.00000
     89      -1.7654      2.00000
     90      -1.7654      2.00000
     91      -1.6402      2.00000
     92      -1.6402      2.00000
     93      -1.6402      2.00000
     94      -1.4410      2.00000
     95      -1.4410      2.00000
     96      -1.4410      2.00000
     97      -1.4406      2.00000
     98      -1.4406      2.00000
     99      -1.4406      2.00000
    100      -1.4276      2.00000
    101      -1.4276      2.00000
    102      -1.4276      2.00000
    103      -1.3294      2.00000
    104      -1.3294      2.00000
    105      -1.3294      2.00000
    106      -1.3093      2.00000
    107      -1.3093      2.00000
    108      -1.3093      2.00000
    109      -1.2055      2.00000
    110      -1.2055      2.00000
    111      -1.2055      2.00000
    112      -0.8108      2.00000
    113      -0.8108      2.00000
    114      -0.8108      2.00000
    115      -0.7742      2.00000
    116      -0.7742      2.00000
    117      -0.7742      2.00000
    118      -0.7315      2.00000
    119      -0.7315      2.00000
    120      -0.7315      2.00000
    121      -0.6886      2.00000
    122      -0.6886      2.00000
    123      -0.6886      2.00000
    124      -0.5045      2.00000
    125      -0.5045      2.00000
    126      -0.5045      2.00000
    127      -0.4609      2.00000
    128      -0.4609      2.00000
    129      -0.4609      2.00000
    130      -0.3384      2.00000
    131      -0.3384      2.00000
    132      -0.3384      2.00000
    133      -0.1841      2.00000
    134      -0.1841      2.00000
    135      -0.1841      2.00000
    136       0.0422      2.00000
    137       0.0422      2.00000
    138       0.0422      2.00000
    139       0.0997      2.00000
    140       0.0997      2.00000
    141       0.0997      2.00000
    142       0.1380      2.00000
    143       0.1380      2.00000
    144       0.1380      2.00000
    145       0.1887      2.00000
    146       0.1887      2.00000
    147       0.1887      2.00000
    148       0.2825      2.00000
    149       0.2825      2.00000
    150       0.2825      2.00000
    151       0.4648      2.00000
    152       0.4648      2.00000
    153       0.4648      2.00000
    154       0.5256      2.00000
    155       0.5256      2.00000
    156       0.5256      2.00000
    157       0.5363      2.00000
    158       0.5363      2.00000
    159       0.5363      2.00000
    160       0.9614      2.00000
    161       0.9614      2.00000
    162       0.9614      2.00000
    163       0.9867      2.00000
    164       0.9867      2.00000
    165       0.9867      2.00000
    166       1.1110      2.00414
    167       1.1110      2.00414
    168       1.1110      2.00414
    169       1.1879      2.04646
    170       1.1879      2.04646
    171       1.1879      2.04646
    172       1.2744      1.94069
    173       1.2744      1.94068
    174       1.2744      1.94068
    175       1.3602      0.78707
    176       1.3602      0.78707
    177       1.3602      0.78705
    178       1.3813      0.46289
    179       1.3813      0.46286
    180       1.3813      0.46286
    181       1.4660     -0.07038
    182       1.4660     -0.07038
    183       1.4660     -0.07038
    184       1.5481     -0.01572
    185       1.5481     -0.01572
    186       1.5481     -0.01572
    187       1.6080     -0.00143
    188       1.6080     -0.00143
    189       1.6080     -0.00143
    190       2.4353     -0.00000
    191       2.4353     -0.00000
    192       2.4353     -0.00000
    193       2.7194     -0.00000
    194       2.7194     -0.00000
    195       2.7194     -0.00000
    196       3.1437     -0.00000
    197       3.1437     -0.00000
    198       3.1437     -0.00000
    199       3.7214     -0.00000
    200       3.7214     -0.00000
    201       3.7214     -0.00000
    202       3.7707     -0.00000
    203       3.7707     -0.00000
    204       3.7707     -0.00000
    205       4.5230      0.00000
    206       4.5230      0.00000
    207       4.5233      0.00000
    208       4.9474      0.00000
    209       4.9481      0.00000
    210       4.9487      0.00000
    211       5.0384      0.00000
    212       5.0385      0.00000
    213       5.0389      0.00000
    214       5.0572      0.00000
    215       5.0573      0.00000
    216       5.0578      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
 -9.886  -0.021   0.000  -0.000   0.000   0.066   0.002  -0.000
 -0.021  -9.876   0.000  -0.000   0.000   0.002   0.065  -0.000
  0.000   0.000  -9.911  -0.000   0.000  -0.000  -0.000   0.068
 -0.000  -0.000  -0.000  -9.876   0.021   0.000   0.000   0.000
  0.000   0.000   0.000   0.021  -9.886  -0.000  -0.000  -0.000
  0.066   0.002  -0.000   0.000  -0.000   0.190  -0.000   0.000
  0.002   0.065  -0.000   0.000  -0.000  -0.000   0.191   0.000
 -0.000  -0.000   0.068   0.000  -0.000   0.000   0.000   0.190
  0.000   0.000   0.000   0.065  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.002   0.066   0.000   0.000   0.000
  0.000   0.000   0.003  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.732  -0.089   0.000  -0.000  -0.000   0.070   0.071   0.000   0.000  -0.000  -0.000   0.000   0.004  -0.000   0.000  -0.000
 -0.089   1.787  -0.000  -0.000  -0.000   0.071   0.010   0.000  -0.000   0.000  -0.000  -0.000   0.012  -0.000  -0.000  -0.000
  0.000  -0.000   1.654  -0.000  -0.000   0.000   0.000   0.131   0.000  -0.000  -0.018   0.001   0.000  -0.004   0.000  -0.000
 -0.000  -0.000  -0.000   1.787   0.089   0.000  -0.000   0.000   0.010  -0.071   0.000   0.000  -0.000   0.000   0.012   0.000
 -0.000  -0.000  -0.000   0.089   1.732  -0.000   0.000  -0.000  -0.071   0.070   0.000  -0.000   0.000   0.000  -0.004  -0.000
  0.070   0.071   0.000   0.000  -0.000   0.304   0.009   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
  0.071   0.010   0.000  -0.000   0.000   0.009   0.307   0.000  -0.000   0.000   0.000  -0.000  -0.004   0.000   0.000  -0.000
  0.000   0.000   0.131   0.000  -0.000   0.000   0.000   0.298   0.000  -0.000   0.012   0.004  -0.000   0.006  -0.000   0.000
  0.000  -0.000   0.000   0.010  -0.071   0.000  -0.000   0.000   0.307  -0.009  -0.000  -0.000   0.000  -0.000  -0.004   0.000
 -0.000   0.000  -0.000  -0.071   0.070   0.000   0.000  -0.000  -0.009   0.304  -0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000  -0.000  -0.018   0.000   0.000   0.000   0.000   0.012  -0.000  -0.000   1.076  -0.408  -0.000   0.004   0.000   0.000
  0.000  -0.000   0.001   0.000  -0.000   0.000   0.000   0.004  -0.000  -0.000  -0.408   0.194  -0.000  -0.002  -0.000   0.000
  0.004   0.012   0.000  -0.000   0.000  -0.001  -0.004  -0.000   0.000  -0.000  -0.000  -0.000   0.194  -0.000  -0.000  -0.009
 -0.000   0.000  -0.004  -0.000   0.000   0.000   0.000   0.006  -0.000  -0.000   0.004  -0.002  -0.000   0.197   0.000  -0.000
  0.000  -0.000   0.000   0.012  -0.004  -0.000   0.000  -0.000  -0.004   0.001   0.000  -0.000  -0.000   0.000   0.194   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.009  -0.000   0.000   0.000
  0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.009  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.009  -0.000


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


    CHARGE:  cpu time    0.4289: real time    0.4292
    FORLOC:  cpu time    0.0260: real time    0.0258
    FORNL :  cpu time    2.1527: real time    2.1527
    STRESS:  cpu time    6.5700: real time    6.5705
    FORCOR:  cpu time    0.1710: real time    0.1711
    FORHAR:  cpu time    0.0590: real time    0.0587
    MIXING:  cpu time    0.0050: real time    0.0049
    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  1819.17415  1819.17415  1819.17415
  Ewald   50097.49147 50097.49148-69926.71713     0.00000     0.00000     0.00000
  Hartree 57348.41317 57348.41318-55731.21124    -0.00002    -0.00002     0.00001
  E(xc)   -1591.20607 -1591.20608 -1601.22241     0.00001     0.00000    -0.00000
  Local  ************************119942.21221    -0.00002     0.00007    -0.00004
  n-local -1259.52969 -1171.68589 -1242.67628    -0.02188     0.01227    -1.36724
  augment  1400.78581  1400.78371  1438.06505     0.00174    -0.00234     0.00132
  Kinetic  5118.11166  5226.36889  5303.48753    -0.00018     0.00005   -22.79283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.07301   -33.07301     1.11189     0.00000     0.00000     0.00000
  in kB     -51.12163   -51.12163     1.71867     0.00000     0.00000     0.00000
  external pressure =      -33.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1036.52
      direct lattice vectors                 reciprocal lattice vectors
     7.293214350 -4.210739270  0.000000000     0.137113754  0.000000000  0.000000000
     0.000000000  8.421478530  0.000000000     0.068556877  0.118743994  0.000000000
     0.000000000  0.000000000 16.876108430     0.000000000  0.000000000  0.059255367

  length of vectors
     8.421478537  8.421478530 16.876108430     0.137113754  0.137113754  0.059255367


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.755E-06 -.177E-06 0.606E+03   0.161E-08 -.302E-09 -.606E+03   0.260E-17 0.607E-17 0.121E+00   -.187E-07 0.293E-07 -.905E-01
   0.340E-05 -.605E-05 -.608E+03   0.244E-08 -.213E-09 0.608E+03   -.672E-17 -.867E-18 -.831E-01   -.333E-06 0.600E-06 -.281E+00
   -.323E-06 0.571E-06 0.181E+04   -.231E-07 -.236E-07 -.181E+04   0.976E-18 -.651E-18 0.615E-01   0.150E-09 -.279E-09 -.276E-01
   -.904E-05 0.153E-04 -.180E+04   0.250E-07 0.196E-07 0.180E+04   -.168E-17 -.119E-17 -.734E-01   0.168E-06 -.287E-06 0.138E+00
   0.756E-06 -.177E-06 0.606E+03   -.243E-08 -.550E-10 -.606E+03   0.260E-17 0.694E-17 0.121E+00   -.187E-07 0.293E-07 -.905E-01
   0.340E-05 -.605E-05 -.608E+03   -.159E-08 0.344E-10 0.608E+03   0.542E-17 0.867E-18 -.831E-01   -.333E-06 0.600E-06 -.281E+00
   -.322E-06 0.571E-06 0.181E+04   -.272E-07 -.234E-07 -.181E+04   -.434E-18 -.152E-17 0.615E-01   0.161E-09 -.281E-09 -.276E-01
   -.904E-05 0.153E-04 -.180E+04   0.210E-07 0.197E-07 0.180E+04   -.596E-18 0.434E-18 -.734E-01   0.168E-06 -.287E-06 0.138E+00
   0.755E-06 -.177E-06 0.606E+03   0.469E-09 -.148E-09 -.606E+03   0.173E-17 0.520E-17 0.121E+00   -.187E-07 0.293E-07 -.905E-01
   0.340E-05 -.605E-05 -.608E+03   -.454E-09 -.121E-09 0.608E+03   -.217E-17 -.520E-17 -.831E-01   -.333E-06 0.600E-06 -.281E+00
   -.322E-06 0.571E-06 0.181E+04   -.253E-07 -.235E-07 -.181E+04   0.152E-17 -.108E-18 0.615E-01   0.155E-09 -.279E-09 -.276E-01
   -.904E-05 0.153E-04 -.180E+04   0.232E-07 0.196E-07 0.180E+04   -.542E-18 -.542E-18 -.734E-01   0.168E-06 -.287E-06 0.138E+00
   0.755E-06 -.177E-06 0.606E+03   0.277E-08 0.182E-08 -.606E+03   0.108E-17 0.694E-17 0.121E+00   -.187E-07 0.293E-07 -.905E-01
   0.340E-05 -.605E-05 -.608E+03   0.381E-08 0.234E-08 0.608E+03   -.455E-17 -.867E-17 -.831E-01   -.333E-06 0.600E-06 -.281E+00
   -.323E-06 0.570E-06 0.181E+04   -.220E-07 -.215E-07 -.181E+04   -.108E-18 0.108E-18 0.615E-01   0.144E-09 -.291E-09 -.276E-01
   -.904E-05 0.153E-04 -.180E+04   0.261E-07 0.216E-07 0.180E+04   -.434E-18 0.108E-18 -.734E-01   0.168E-06 -.287E-06 0.138E+00
   0.756E-06 -.177E-06 0.606E+03   -.127E-08 0.207E-08 -.606E+03   -.152E-17 0.867E-18 0.121E+00   -.187E-07 0.293E-07 -.905E-01
   0.340E-05 -.605E-05 -.608E+03   -.222E-09 0.259E-08 0.608E+03   0.434E-18 0.000E+00 -.831E-01   -.333E-06 0.600E-06 -.281E+00
   -.323E-06 0.571E-06 0.181E+04   -.261E-07 -.214E-07 -.181E+04   -.163E-18 0.130E-17 0.615E-01   0.153E-09 -.289E-09 -.276E-01
   -.904E-05 0.153E-04 -.180E+04   0.220E-07 0.218E-07 0.180E+04   -.379E-18 -.119E-17 -.734E-01   0.168E-06 -.287E-06 0.138E+00
   0.755E-06 -.177E-06 0.606E+03   0.163E-08 0.198E-08 -.606E+03   0.304E-17 0.347E-17 0.121E+00   -.187E-07 0.293E-07 -.905E-01
   0.340E-05 -.605E-05 -.608E+03   0.915E-09 0.244E-08 0.608E+03   -.217E-18 -.173E-17 -.831E-01   -.333E-06 0.600E-06 -.281E+00
   -.323E-06 0.571E-06 0.181E+04   -.243E-07 -.214E-07 -.181E+04   0.596E-18 0.217E-17 0.615E-01   0.149E-09 -.292E-09 -.276E-01
   -.904E-05 0.153E-04 -.180E+04   0.242E-07 0.217E-07 0.180E+04   -.542E-19 -.434E-18 -.734E-01   0.168E-06 -.287E-06 0.138E+00
   0.756E-06 -.177E-06 0.606E+03   0.501E-09 -.233E-08 -.606E+03   -.759E-17 -.165E-16 0.121E+00   -.187E-07 0.293E-07 -.905E-01
   0.340E-05 -.605E-05 -.608E+03   0.205E-08 -.122E-08 0.608E+03   0.130E-17 -.434E-17 -.831E-01   -.333E-06 0.600E-06 -.281E+00
   -.323E-06 0.570E-06 0.181E+04   -.213E-07 -.200E-07 -.181E+04   -.325E-18 0.108E-18 0.615E-01   0.146E-09 -.288E-09 -.276E-01
   -.904E-05 0.153E-04 -.180E+04   0.264E-07 0.226E-07 0.180E+04   -.217E-18 0.434E-18 -.734E-01   0.168E-06 -.287E-06 0.138E+00
   0.756E-06 -.176E-06 0.606E+03   -.354E-08 -.208E-08 -.606E+03   -.477E-17 0.434E-17 0.121E+00   -.187E-07 0.293E-07 -.905E-01
   0.340E-05 -.605E-05 -.608E+03   -.199E-08 -.975E-09 0.608E+03   0.217E-18 -.347E-17 -.831E-01   -.333E-06 0.600E-06 -.281E+00
   -.323E-06 0.571E-06 0.181E+04   -.253E-07 -.199E-07 -.181E+04   0.379E-18 0.000E+00 0.615E-01   0.155E-09 -.288E-09 -.276E-01
   -.904E-05 0.153E-04 -.180E+04   0.224E-07 0.228E-07 0.180E+04   -.157E-17 -.217E-17 -.734E-01   0.168E-06 -.287E-06 0.138E+00
   0.756E-06 -.177E-06 0.606E+03   -.644E-09 -.217E-08 -.606E+03   -.325E-17 -.173E-17 0.121E+00   -.187E-07 0.293E-07 -.905E-01
   0.340E-05 -.605E-05 -.608E+03   -.857E-09 -.113E-08 0.608E+03   0.412E-17 -.867E-18 -.831E-01   -.333E-06 0.600E-06 -.281E+00
   -.323E-06 0.571E-06 0.181E+04   -.235E-07 -.200E-07 -.181E+04   0.488E-18 -.163E-17 0.615E-01   0.151E-09 -.287E-09 -.276E-01
   -.904E-05 0.153E-04 -.180E+04   0.246E-07 0.227E-07 0.180E+04   0.542E-19 -.119E-17 -.734E-01   0.168E-06 -.287E-06 0.138E+00
 -----------------------------------------------------------------------------------------------
   -.469E-04 0.870E-04 0.213E+01   0.128E-12 0.234E-12 -.227E-12   -.107E-16 -.146E-16 0.233E+00   -.165E-05 0.308E-05 -.235E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.78441      0.85618      2.29204        -0.000000     -0.000000      0.211650
      0.16369      0.85618      4.57937         0.000000      0.000000     -0.168004
      0.97405     -0.54740      0.00000        -0.000000     -0.000000     -0.104187
      0.97405     -0.54740      6.87810         0.000000     -0.000000      0.060540
      4.21548     -0.54740      2.29204        -0.000000     -0.000000      0.211650
      2.59476     -0.54740      4.57937         0.000000      0.000000     -0.168004
      3.40512     -1.95098      0.00000        -0.000000     -0.000000     -0.104187
      3.40512     -1.95098      6.87810         0.000000      0.000000      0.060540
      6.64655     -1.95098      2.29204        -0.000000     -0.000000      0.211650
      5.02584     -1.95098      4.57937         0.000000      0.000000     -0.168004
      5.83619     -3.35456      0.00000        -0.000000     -0.000000     -0.104187
      5.83619     -3.35456      6.87810         0.000000      0.000000      0.060540
      1.78441      3.66334      2.29204        -0.000000     -0.000000      0.211650
      0.16369      3.66334      4.57937        -0.000000     -0.000000     -0.168004
      0.97405      2.25976      0.00000        -0.000000     -0.000000     -0.104187
      0.97405      2.25976      6.87810        -0.000000      0.000000      0.060540
      4.21548      2.25976      2.29204        -0.000000     -0.000000      0.211650
      2.59476      2.25976      4.57937        -0.000000     -0.000000     -0.168004
      3.40512      0.85618      0.00000        -0.000000     -0.000000     -0.104187
      3.40512      0.85618      6.87810         0.000000     -0.000000      0.060540
      6.64655      0.85618      2.29204        -0.000000     -0.000000      0.211650
      5.02584      0.85618      4.57937         0.000000     -0.000000     -0.168004
      5.83619     -0.54740      0.00000        -0.000000     -0.000000     -0.104187
      5.83619     -0.54740      6.87810        -0.000000      0.000000      0.060540
      1.78441      6.47050      2.29204        -0.000000     -0.000000      0.211650
      0.16369      6.47050      4.57937        -0.000000      0.000000     -0.168004
      0.97405      5.06692      0.00000        -0.000000     -0.000000     -0.104187
      0.97405      5.06692      6.87810         0.000000      0.000000      0.060540
      4.21548      5.06692      2.29204        -0.000000     -0.000000      0.211650
      2.59476      5.06692      4.57937        -0.000000      0.000000     -0.168004
      3.40512      3.66334      0.00000        -0.000000     -0.000000     -0.104187
      3.40512      3.66334      6.87810         0.000000      0.000000      0.060540
      6.64655      3.66334      2.29204        -0.000000     -0.000000      0.211650
      5.02584      3.66334      4.57937        -0.000000      0.000000     -0.168004
      5.83619      2.25976      0.00000        -0.000000     -0.000000     -0.104187
      5.83619      2.25976      6.87810         0.000000      0.000000      0.060540
 -----------------------------------------------------------------------------------
    total drift:                               -0.000049      0.000090      0.005603
  FORCES: max atom, RMS     0.168004    0.089289
  Number: max atom                10
  FORCE total and by dimension    0.535736    0.168004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -207.32801564 eV

  energy  without entropy=     -207.30501488  energy(sigma->0) =     -207.32034872
 
 d Force = 0.1016796E-01[ 0.819E-02, 0.121E-01]  d Energy = 0.1060200E-01-0.434E-03
 d Force = 0.6734538E+01[ 0.667E+01, 0.680E+01]  d Ewald  = 0.6734547E+01-0.956E-05


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


    POTLOK:  cpu time    0.1760: real time    0.1885


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


 Steepest descent step on ions:
 trial-energy change:   -0.010602  1 .order   -0.010168   -0.012146   -0.008189
  (g-gl).g = 0.121E-01      g.g   = 0.121E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.121E-01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.91550  (harmonic =   3.06962) maximal distance =0.00381755
 next E    =  -207.332097   (d E  =  -0.01468)


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


    WAVPRE:  cpu time    0.0320: real time    0.0321
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0010: real time    0.0016

 real space projection operators:
  total allocation   :      16898.62 KBytes
  max/ min on nodes  :       2824.88       2808.00

    ORTHCH:  cpu time    1.0328: real time    1.0336
     LOOP+:  cpu time   42.7445: real time   42.8527


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


    POTLOK:  cpu time    0.1570: real time    0.1576
    SETDIJ:  cpu time    0.0170: real time    0.0166
     EDDAV:  cpu time    7.3859: real time    7.3867
       DOS:  cpu time    0.0030: real time    0.0025
    CHARGE:  cpu time    0.5249: real time    0.5250
    MIXING:  cpu time    0.0040: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    8.0948: real time    8.0966

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.4899317E-02  (-0.1204399E+00)
 number of electron     360.0000019 magnetization 
 augmentation part      112.9357241 magnetization 

  free energy =  -0.207332971235E+03  energy without entropy=  -0.207310003884E+03


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




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


    POTLOK:  cpu time    0.1580: real time    0.1576
    SETDIJ:  cpu time    0.0160: real time    0.0165
    EDDIAG:  cpu time    1.4868: real time    1.4862
  RMM-DIIS:  cpu time    4.5803: real time    4.5809
    ORTHCH:  cpu time    0.3399: real time    0.3397
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.5209: real time    0.5205
    MIXING:  cpu time    0.0050: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    7.1089: real time    7.1103

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) :-0.8674206E-02  (-0.1498683E-02)
 number of electron     360.0000019 magnetization 
 augmentation part      112.9469008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1164
  0.1164

  free energy =  -0.207341645441E+03  energy without entropy=  -0.207322670785E+03


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




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


    POTLOK:  cpu time    0.1560: real time    0.1565
    SETDIJ:  cpu time    0.0170: real time    0.0168
    EDDIAG:  cpu time    1.4678: real time    1.4678
  RMM-DIIS:  cpu time    3.8004: real time    3.8004
    ORTHCH:  cpu time    0.3110: real time    0.3115
       DOS:  cpu time    0.0030: real time    0.0021
    CHARGE:  cpu time    0.4279: real time    0.4283
    MIXING:  cpu time    0.0040: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    6.1871: real time    6.2008

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) : 0.6999844E-02  (-0.2739153E-03)
 number of electron     360.0000019 magnetization 
 augmentation part      112.9456760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1974
  0.2969  0.0980

  free energy =  -0.207334645597E+03  energy without entropy=  -0.207313864535E+03


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




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


    POTLOK:  cpu time    0.1380: real time    0.1381
    SETDIJ:  cpu time    0.0150: real time    0.0152
    EDDIAG:  cpu time    1.2448: real time    1.2450
  RMM-DIIS:  cpu time    3.0055: real time    3.0058
    ORTHCH:  cpu time    0.3439: real time    0.3433
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.5229: real time    0.5225
    MIXING:  cpu time    0.0050: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    5.2772: real time    5.2910

 eigenvalue-minimisations  :   813
 total energy-change (2. order) : 0.3314068E-03  (-0.3472136E-04)
 number of electron     360.0000019 magnetization 
 augmentation part      112.9436030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2551
  0.4084  0.2572  0.0998

  free energy =  -0.207334314190E+03  energy without entropy=  -0.207311895853E+03


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




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


    POTLOK:  cpu time    0.1540: real time    0.1544
    SETDIJ:  cpu time    0.0170: real time    0.0169
    EDDIAG:  cpu time    1.4828: real time    1.4825
  RMM-DIIS:  cpu time    2.5816: real time    2.5822
    ORTHCH:  cpu time    0.3519: real time    0.3512
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    4.5893: real time    4.6016

 eigenvalue-minimisations  :   685
 total energy-change (2. order) : 0.5974230E-04  (-0.9077358E-05)
 number of electron     360.0000019 magnetization 
 augmentation part      112.9436030 magnetization 

  free energy =  -0.207334254448E+03  energy without entropy=  -0.207312214607E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059
  (the norm of the test charge is              1.0000)
       1 -55.3769       2 -55.3715       3 -54.8819       4 -54.8652       5 -55.3769
       6 -55.3715       7 -54.8819       8 -54.8652       9 -55.3769      10 -55.3715
      11 -54.8819      12 -54.8652      13 -55.3769      14 -55.3715      15 -54.8819
      16 -54.8652      17 -55.3769      18 -55.3715      19 -54.8819      20 -54.8652
      21 -55.3769      22 -55.3715      23 -54.8819      24 -54.8652      25 -55.3769
      26 -55.3715      27 -54.8819      28 -54.8652      29 -55.3769      30 -55.3715
      31 -54.8819      32 -54.8652      33 -55.3769      34 -55.3715      35 -54.8819
      36 -54.8652
 
 
 
 E-fermi :   1.3473     XC(G=0):  -8.2329     alpha+bet : -6.9436


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9156      2.00000
      2      -6.5945      2.00000
      3      -5.4637      2.00000
      4      -5.4081      2.00000
      5      -5.4081      2.00000
      6      -5.4081      2.00000
      7      -5.4081      2.00000
      8      -5.4081      2.00000
      9      -5.4081      2.00000
     10      -5.3957      2.00000
     11      -4.8178      2.00000
     12      -4.8178      2.00000
     13      -4.8178      2.00000
     14      -4.8178      2.00000
     15      -4.8178      2.00000
     16      -4.8178      2.00000
     17      -4.3100      2.00000
     18      -4.3100      2.00000
     19      -4.3100      2.00000
     20      -4.3100      2.00000
     21      -4.3100      2.00000
     22      -4.3100      2.00000
     23      -4.0921      2.00000
     24      -4.0921      2.00000
     25      -4.0921      2.00000
     26      -4.0921      2.00000
     27      -4.0921      2.00000
     28      -4.0921      2.00000
     29      -3.8337      2.00000
     30      -3.8337      2.00000
     31      -3.8315      2.00000
     32      -3.8315      2.00000
     33      -3.8315      2.00000
     34      -3.8315      2.00000
     35      -3.8315      2.00000
     36      -3.8315      2.00000
     37      -3.8273      2.00000
     38      -3.8273      2.00000
     39      -3.7643      2.00000
     40      -3.7643      2.00000
     41      -3.2048      2.00000
     42      -3.2048      2.00000
     43      -3.1768      2.00000
     44      -3.1768      2.00000
     45      -3.1166      2.00000
     46      -3.1166      2.00000
     47      -3.1166      2.00000
     48      -3.1166      2.00000
     49      -3.1166      2.00000
     50      -3.1166      2.00000
     51      -2.9689      2.00000
     52      -2.9689      2.00000
     53      -2.8894      2.00000
     54      -2.8894      2.00000
     55      -2.3233      2.00000
     56      -2.3233      2.00000
     57      -2.3233      2.00000
     58      -2.3233      2.00000
     59      -2.3233      2.00000
     60      -2.3233      2.00000
     61      -2.2831      2.00000
     62      -2.1420      2.00000
     63      -2.1420      2.00000
     64      -2.1298      2.00000
     65      -2.1298      2.00000
     66      -2.1144      2.00000
     67      -2.1144      2.00000
     68      -2.1108      2.00000
     69      -2.1108      2.00000
     70      -2.1108      2.00000
     71      -2.1108      2.00000
     72      -2.1108      2.00000
     73      -2.1108      2.00000
     74      -2.1013      2.00000
     75      -2.0190      2.00000
     76      -2.0190      2.00000
     77      -1.8773      2.00000
     78      -1.8773      2.00000
     79      -1.8773      2.00000
     80      -1.8773      2.00000
     81      -1.8773      2.00000
     82      -1.8773      2.00000
     83      -1.6642      2.00000
     84      -1.6642      2.00000
     85      -1.6642      2.00000
     86      -1.6642      2.00000
     87      -1.6642      2.00000
     88      -1.6642      2.00000
     89      -1.5829      2.00000
     90      -1.5829      2.00000
     91      -1.4837      2.00000
     92      -1.4837      2.00000
     93      -1.4447      2.00000
     94      -1.4447      2.00000
     95      -1.4311      2.00000
     96      -1.4311      2.00000
     97      -1.3821      2.00000
     98      -1.3821      2.00000
     99      -1.3659      2.00000
    100      -1.3659      2.00000
    101      -1.2740      2.00000
    102      -1.2426      2.00000
    103      -1.2426      2.00000
    104      -1.2426      2.00000
    105      -1.2426      2.00000
    106      -1.2426      2.00000
    107      -1.2426      2.00000
    108      -0.6852      2.00000
    109      -0.6852      2.00000
    110      -0.6852      2.00000
    111      -0.6852      2.00000
    112      -0.6852      2.00000
    113      -0.6852      2.00000
    114      -0.6741      2.00000
    115      -0.6741      2.00000
    116      -0.6741      2.00000
    117      -0.6741      2.00000
    118      -0.6740      2.00000
    119      -0.6740      2.00000
    120      -0.5479      2.00000
    121      -0.5479      2.00000
    122      -0.4472      2.00000
    123      -0.4472      2.00000
    124      -0.4472      2.00000
    125      -0.4472      2.00000
    126      -0.4472      2.00000
    127      -0.4472      2.00000
    128      -0.1748      2.00000
    129      -0.1748      2.00000
    130      -0.1642      2.00000
    131      -0.1642      2.00000
    132      -0.1477      2.00000
    133      -0.1476      2.00000
    134       0.1096      2.00000
    135       0.1096      2.00000
    136       0.1096      2.00000
    137       0.1096      2.00000
    138       0.1096      2.00000
    139       0.1096      2.00000
    140       0.1905      2.00000
    141       0.1905      2.00000
    142       0.3365      2.00000
    143       0.3365      2.00000
    144       0.3365      2.00000
    145       0.3365      2.00000
    146       0.3365      2.00000
    147       0.3365      2.00000
    148       0.5649      2.00000
    149       0.5649      2.00000
    150       0.5649      2.00000
    151       0.5649      2.00000
    152       0.5649      2.00000
    153       0.5649      2.00000
    154       0.5732      2.00000
    155       0.5732      2.00000
    156       0.5732      2.00000
    157       0.5732      2.00000
    158       0.5732      2.00000
    159       0.5732      2.00000
    160       0.7436      2.00000
    161       0.7436      2.00000
    162       0.7854      2.00000
    163       0.7854      2.00000
    164       0.7854      2.00000
    165       0.7854      2.00000
    166       0.7854      2.00000
    167       0.7854      2.00000
    168       0.8979      2.00000
    169       0.8979      2.00000
    170       0.8979      2.00000
    171       0.8979      2.00000
    172       0.8979      2.00000
    173       0.8979      2.00000
    174       0.9036      2.00000
    175       0.9036      2.00000
    176       1.0122      2.00002
    177       1.0122      2.00002
    178       1.0122      2.00002
    179       1.0122      2.00002
    180       1.0122      2.00002
    181       1.0122      2.00002
    182       1.0257      2.00005
    183       1.0843      2.00127
    184       1.0843      2.00127
    185       1.0861      2.00138
    186       1.0861      2.00138
    187       1.0867      2.00142
    188       1.0867      2.00142
    189       1.3395      1.13154
    190       1.3395      1.13151
    191       1.4488     -0.05328
    192       1.4488     -0.05328
    193       1.4488     -0.05328
    194       1.4488     -0.05328
    195       1.4488     -0.05328
    196       1.4488     -0.05328
    197       2.0651     -0.00000
    198       2.2549     -0.00000
    199       2.2549     -0.00000
    200       2.2549     -0.00000
    201       2.2549     -0.00000
    202       2.2549     -0.00000
    203       2.2549     -0.00000
    204       4.5950      0.00000
    205       4.5950      0.00000
    206       4.5950      0.00000
    207       4.5950      0.00000
    208       4.5950      0.00000
    209       4.5950      0.00000
    210       6.1335      0.00000
    211       6.1335      0.00000
    212       6.1844      0.00000
    213       6.1844      0.00000
    214       6.1850      0.00000
    215       6.1850      0.00000
    216       6.6213      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5032      2.00000
      2      -6.4323      2.00000
      3      -6.1920      2.00000
      4      -5.5679      2.00000
      5      -5.5679      2.00000
      6      -5.2654      2.00000
      7      -5.1697      2.00000
      8      -5.0548      2.00000
      9      -5.0135      2.00000
     10      -4.9606      2.00000
     11      -4.9259      2.00000
     12      -4.9259      2.00000
     13      -4.6751      2.00000
     14      -4.6751      2.00000
     15      -4.6131      2.00000
     16      -4.6131      2.00000
     17      -4.5173      2.00000
     18      -4.3411      2.00000
     19      -4.2764      2.00000
     20      -4.2693      2.00000
     21      -4.2693      2.00000
     22      -4.2251      2.00000
     23      -4.2251      2.00000
     24      -4.2226      2.00000
     25      -4.2226      2.00000
     26      -4.1276      2.00000
     27      -4.0992      2.00000
     28      -4.0055      2.00000
     29      -4.0055      2.00000
     30      -3.9969      2.00000
     31      -3.9969      2.00000
     32      -3.7691      2.00000
     33      -3.7691      2.00000
     34      -3.7176      2.00000
     35      -3.7176      2.00000
     36      -3.6867      2.00000
     37      -3.6867      2.00000
     38      -3.5017      2.00000
     39      -3.5017      2.00000
     40      -3.3774      2.00000
     41      -3.3765      2.00000
     42      -3.3765      2.00000
     43      -3.2920      2.00000
     44      -3.2250      2.00000
     45      -3.2249      2.00000
     46      -3.2169      2.00000
     47      -3.2169      2.00000
     48      -3.0288      2.00000
     49      -3.0288      2.00000
     50      -2.9779      2.00000
     51      -2.9779      2.00000
     52      -2.9400      2.00000
     53      -2.9400      2.00000
     54      -2.8436      2.00000
     55      -2.8436      2.00000
     56      -2.7810      2.00000
     57      -2.7160      2.00000
     58      -2.5740      2.00000
     59      -2.5696      2.00000
     60      -2.5696      2.00000
     61      -2.4370      2.00000
     62      -2.4172      2.00000
     63      -2.3636      2.00000
     64      -2.3636      2.00000
     65      -2.3390      2.00000
     66      -2.3390      2.00000
     67      -2.3336      2.00000
     68      -2.2429      2.00000
     69      -2.1073      2.00000
     70      -2.1073      2.00000
     71      -2.0874      2.00000
     72      -2.0874      2.00000
     73      -2.0287      2.00000
     74      -2.0119      2.00000
     75      -2.0119      2.00000
     76      -1.9739      2.00000
     77      -1.9445      2.00000
     78      -1.9445      2.00000
     79      -1.8536      2.00000
     80      -1.8536      2.00000
     81      -1.8509      2.00000
     82      -1.8414      2.00000
     83      -1.8152      2.00000
     84      -1.8152      2.00000
     85      -1.8123      2.00000
     86      -1.8011      2.00000
     87      -1.7964      2.00000
     88      -1.7887      2.00000
     89      -1.7031      2.00000
     90      -1.7031      2.00000
     91      -1.6553      2.00000
     92      -1.6408      2.00000
     93      -1.6408      2.00000
     94      -1.5045      2.00000
     95      -1.4623      2.00000
     96      -1.4623      2.00000
     97      -1.4481      2.00000
     98      -1.4481      2.00000
     99      -1.4406      2.00000
    100      -1.3356      2.00000
    101      -1.3356      2.00000
    102      -1.3330      2.00000
    103      -1.3281      2.00000
    104      -1.3164      2.00000
    105      -1.1969      2.00000
    106      -1.1250      2.00000
    107      -1.1250      2.00000
    108      -1.0471      2.00000
    109      -1.0471      2.00000
    110      -1.0460      2.00000
    111      -1.0175      2.00000
    112      -0.8837      2.00000
    113      -0.8837      2.00000
    114      -0.7454      2.00000
    115      -0.7421      2.00000
    116      -0.7225      2.00000
    117      -0.7092      2.00000
    118      -0.7092      2.00000
    119      -0.6734      2.00000
    120      -0.6734      2.00000
    121      -0.6623      2.00000
    122      -0.6623      2.00000
    123      -0.5537      2.00000
    124      -0.5537      2.00000
    125      -0.5245      2.00000
    126      -0.5245      2.00000
    127      -0.5148      2.00000
    128      -0.4364      2.00000
    129      -0.3713      2.00000
    130      -0.3077      2.00000
    131      -0.3068      2.00000
    132      -0.3068      2.00000
    133      -0.1187      2.00000
    134      -0.1187      2.00000
    135      -0.1024      2.00000
    136      -0.0933      2.00000
    137      -0.0548      2.00000
    138      -0.0548      2.00000
    139       0.0951      2.00000
    140       0.1787      2.00000
    141       0.1787      2.00000
    142       0.2014      2.00000
    143       0.2083      2.00000
    144       0.2083      2.00000
    145       0.2135      2.00000
    146       0.2751      2.00000
    147       0.3140      2.00000
    148       0.3140      2.00000
    149       0.4002      2.00000
    150       0.4002      2.00000
    151       0.4585      2.00000
    152       0.5295      2.00000
    153       0.5301      2.00000
    154       0.5301      2.00000
    155       0.5321      2.00000
    156       0.5321      2.00000
    157       0.5963      2.00000
    158       0.5963      2.00000
    159       0.7673      2.00000
    160       0.7673      2.00000
    161       0.7944      2.00000
    162       0.8589      2.00000
    163       0.8589      2.00000
    164       0.8652      2.00000
    165       0.8948      2.00000
    166       0.9716      2.00000
    167       0.9716      2.00000
    168       0.9947      2.00001
    169       1.0711      2.00066
    170       1.0711      2.00066
    171       1.0755      2.00083
    172       1.0755      2.00083
    173       1.1946      2.05288
    174       1.2079      2.06398
    175       1.2079      2.06398
    176       1.2716      1.95628
    177       1.2716      1.95627
    178       1.3034      1.66969
    179       1.3034      1.66969
    180       1.3160      1.50127
    181       1.3583      0.81538
    182       1.3954      0.28072
    183       1.4536     -0.06104
    184       1.5218     -0.03325
    185       1.5391     -0.02062
    186       1.5391     -0.02062
    187       1.5602     -0.01029
    188       1.5602     -0.01029
    189       1.7455     -0.00000
    190       1.7703     -0.00000
    191       1.8115     -0.00000
    192       2.1579     -0.00000
    193       2.1579     -0.00000
    194       2.2136     -0.00000
    195       2.2519     -0.00000
    196       2.2519     -0.00000
    197       2.5594     -0.00000
    198       2.5594     -0.00000
    199       2.7102     -0.00000
    200       3.4336     -0.00000
    201       3.4971     -0.00000
    202       3.5702     -0.00000
    203       3.6005     -0.00000
    204       3.6005     -0.00000
    205       4.2572      0.00000
    206       4.2572      0.00000
    207       4.2651      0.00000
    208       4.2651      0.00000
    209       5.0272      0.00000
    210       5.0272      0.00000
    211       5.4717      0.00000
    212       5.5347      0.00000
    213       5.7441      0.00000
    214       5.7441      0.00000
    215       6.2208      0.00000
    216       6.2209      0.00000

 k-point     3 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7447      2.00000
      2      -6.7447      2.00000
      3      -6.7447      2.00000
      4      -5.4910      2.00000
      5      -5.4910      2.00000
      6      -5.4910      2.00000
      7      -4.8844      2.00000
      8      -4.8844      2.00000
      9      -4.8844      2.00000
     10      -4.7389      2.00000
     11      -4.7389      2.00000
     12      -4.7389      2.00000
     13      -4.5599      2.00000
     14      -4.5599      2.00000
     15      -4.5599      2.00000
     16      -4.3918      2.00000
     17      -4.3918      2.00000
     18      -4.3918      2.00000
     19      -4.3764      2.00000
     20      -4.3764      2.00000
     21      -4.3764      2.00000
     22      -4.3486      2.00000
     23      -4.3486      2.00000
     24      -4.3486      2.00000
     25      -4.2452      2.00000
     26      -4.2452      2.00000
     27      -4.2452      2.00000
     28      -3.9714      2.00000
     29      -3.9713      2.00000
     30      -3.9713      2.00000
     31      -3.8752      2.00000
     32      -3.8752      2.00000
     33      -3.8752      2.00000
     34      -3.8691      2.00000
     35      -3.8691      2.00000
     36      -3.8691      2.00000
     37      -3.4382      2.00000
     38      -3.4382      2.00000
     39      -3.4382      2.00000
     40      -3.3422      2.00000
     41      -3.3422      2.00000
     42      -3.3422      2.00000
     43      -3.3229      2.00000
     44      -3.3229      2.00000
     45      -3.3229      2.00000
     46      -2.9510      2.00000
     47      -2.9510      2.00000
     48      -2.9510      2.00000
     49      -2.9168      2.00000
     50      -2.9168      2.00000
     51      -2.9168      2.00000
     52      -2.8859      2.00000
     53      -2.8859      2.00000
     54      -2.8859      2.00000
     55      -2.7438      2.00000
     56      -2.7438      2.00000
     57      -2.7438      2.00000
     58      -2.7240      2.00000
     59      -2.7240      2.00000
     60      -2.7240      2.00000
     61      -2.6379      2.00000
     62      -2.6379      2.00000
     63      -2.6379      2.00000
     64      -2.4103      2.00000
     65      -2.4103      2.00000
     66      -2.4103      2.00000
     67      -2.3510      2.00000
     68      -2.3510      2.00000
     69      -2.3510      2.00000
     70      -2.2061      2.00000
     71      -2.2061      2.00000
     72      -2.2061      2.00000
     73      -2.1426      2.00000
     74      -2.1426      2.00000
     75      -2.1426      2.00000
     76      -1.9763      2.00000
     77      -1.9763      2.00000
     78      -1.9763      2.00000
     79      -1.8855      2.00000
     80      -1.8855      2.00000
     81      -1.8855      2.00000
     82      -1.8322      2.00000
     83      -1.8322      2.00000
     84      -1.8322      2.00000
     85      -1.8159      2.00000
     86      -1.8159      2.00000
     87      -1.8159      2.00000
     88      -1.7627      2.00000
     89      -1.7627      2.00000
     90      -1.7627      2.00000
     91      -1.6410      2.00000
     92      -1.6410      2.00000
     93      -1.6410      2.00000
     94      -1.4421      2.00000
     95      -1.4421      2.00000
     96      -1.4421      2.00000
     97      -1.4415      2.00000
     98      -1.4415      2.00000
     99      -1.4415      2.00000
    100      -1.4251      2.00000
    101      -1.4251      2.00000
    102      -1.4251      2.00000
    103      -1.3290      2.00000
    104      -1.3290      2.00000
    105      -1.3290      2.00000
    106      -1.3042      2.00000
    107      -1.3042      2.00000
    108      -1.3042      2.00000
    109      -1.2075      2.00000
    110      -1.2075      2.00000
    111      -1.2075      2.00000
    112      -0.8074      2.00000
    113      -0.8074      2.00000
    114      -0.8074      2.00000
    115      -0.7714      2.00000
    116      -0.7714      2.00000
    117      -0.7714      2.00000
    118      -0.7281      2.00000
    119      -0.7281      2.00000
    120      -0.7281      2.00000
    121      -0.6863      2.00000
    122      -0.6863      2.00000
    123      -0.6863      2.00000
    124      -0.5014      2.00000
    125      -0.5014      2.00000
    126      -0.5014      2.00000
    127      -0.4589      2.00000
    128      -0.4589      2.00000
    129      -0.4589      2.00000
    130      -0.3387      2.00000
    131      -0.3387      2.00000
    132      -0.3387      2.00000
    133      -0.1836      2.00000
    134      -0.1836      2.00000
    135      -0.1836      2.00000
    136       0.0389      2.00000
    137       0.0389      2.00000
    138       0.0389      2.00000
    139       0.1000      2.00000
    140       0.1000      2.00000
    141       0.1000      2.00000
    142       0.1354      2.00000
    143       0.1354      2.00000
    144       0.1354      2.00000
    145       0.1847      2.00000
    146       0.1847      2.00000
    147       0.1847      2.00000
    148       0.2846      2.00000
    149       0.2846      2.00000
    150       0.2846      2.00000
    151       0.4647      2.00000
    152       0.4647      2.00000
    153       0.4647      2.00000
    154       0.5249      2.00000
    155       0.5249      2.00000
    156       0.5249      2.00000
    157       0.5389      2.00000
    158       0.5389      2.00000
    159       0.5389      2.00000
    160       0.9614      2.00000
    161       0.9614      2.00000
    162       0.9614      2.00000
    163       0.9864      2.00000
    164       0.9864      2.00000
    165       0.9864      2.00000
    166       1.1077      2.00365
    167       1.1077      2.00365
    168       1.1077      2.00365
    169       1.1871      2.04593
    170       1.1871      2.04593
    171       1.1871      2.04593
    172       1.2733      1.94600
    173       1.2733      1.94599
    174       1.2733      1.94599
    175       1.3608      0.77351
    176       1.3608      0.77350
    177       1.3608      0.77348
    178       1.3820      0.44996
    179       1.3820      0.44993
    180       1.3820      0.44993
    181       1.4656     -0.07036
    182       1.4656     -0.07036
    183       1.4656     -0.07036
    184       1.5469     -0.01619
    185       1.5469     -0.01619
    186       1.5469     -0.01619
    187       1.6074     -0.00146
    188       1.6074     -0.00146
    189       1.6074     -0.00146
    190       2.4346     -0.00000
    191       2.4346     -0.00000
    192       2.4346     -0.00000
    193       2.7214     -0.00000
    194       2.7214     -0.00000
    195       2.7214     -0.00000
    196       3.1423     -0.00000
    197       3.1423     -0.00000
    198       3.1423     -0.00000
    199       3.7212     -0.00000
    200       3.7212     -0.00000
    201       3.7212     -0.00000
    202       3.7688     -0.00000
    203       3.7688     -0.00000
    204       3.7688     -0.00000
    205       4.5240      0.00000
    206       4.5240      0.00000
    207       4.5240      0.00000
    208       4.9466      0.00000
    209       4.9466      0.00000
    210       4.9467      0.00000
    211       5.0378      0.00000
    212       5.0378      0.00000
    213       5.0378      0.00000
    214       5.0572      0.00000
    215       5.0572      0.00000
    216       5.0572      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
 -9.887  -0.021   0.000  -0.000   0.000   0.066   0.002  -0.000
 -0.021  -9.878   0.000   0.000   0.000   0.002   0.065  -0.000
  0.000   0.000  -9.912  -0.000   0.000  -0.000  -0.000   0.069
 -0.000   0.000  -0.000  -9.878   0.021   0.000   0.000   0.000
  0.000   0.000   0.000   0.021  -9.887  -0.000  -0.000  -0.000
  0.066   0.002  -0.000   0.000  -0.000   0.190  -0.000   0.000
  0.002   0.065  -0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.000  -0.000   0.069   0.000  -0.000   0.000  -0.000   0.190
  0.000   0.000   0.000   0.065  -0.002  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.002   0.066   0.000   0.000   0.000
  0.000   0.000   0.003  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.732  -0.089   0.000  -0.000  -0.000   0.070   0.072   0.000   0.000  -0.000  -0.000   0.000   0.004  -0.000   0.000  -0.000
 -0.089   1.786  -0.000  -0.000  -0.000   0.072   0.011   0.000  -0.000   0.000  -0.000   0.000   0.012  -0.000  -0.000  -0.000
  0.000  -0.000   1.654  -0.000  -0.000   0.000   0.000   0.132   0.000  -0.000  -0.018   0.001   0.000  -0.004   0.000  -0.000
 -0.000  -0.000  -0.000   1.786   0.089   0.000  -0.000   0.000   0.011  -0.072  -0.000   0.000  -0.000   0.000   0.012   0.000
  0.000  -0.000  -0.000   0.089   1.732  -0.000   0.000  -0.000  -0.072   0.070   0.000  -0.000   0.000   0.000  -0.004  -0.000
  0.070   0.072   0.000   0.000  -0.000   0.305   0.009   0.000   0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
  0.072   0.011   0.000  -0.000   0.000   0.009   0.308   0.000  -0.000   0.000   0.000  -0.000  -0.003   0.000   0.000  -0.000
  0.000   0.000   0.132   0.000  -0.000   0.000   0.000   0.299   0.000  -0.000   0.013   0.004  -0.000   0.006  -0.000   0.000
  0.000  -0.000   0.000   0.011  -0.072   0.000  -0.000   0.000   0.308  -0.009  -0.000  -0.000   0.000  -0.000  -0.003   0.000
 -0.000   0.000  -0.000  -0.072   0.070  -0.000   0.000  -0.000  -0.009   0.305  -0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000  -0.000  -0.018   0.000   0.000   0.000   0.000   0.013  -0.000  -0.000   1.077  -0.408  -0.000   0.005   0.000   0.000
  0.000  -0.000   0.001   0.000  -0.000   0.000   0.000   0.004  -0.000  -0.000  -0.408   0.194   0.000  -0.002  -0.000  -0.000
  0.004   0.012   0.000  -0.000   0.000  -0.001  -0.003  -0.000   0.000  -0.000  -0.000   0.000   0.194   0.000  -0.000  -0.009
 -0.000  -0.000  -0.004   0.000   0.000   0.000   0.000   0.006  -0.000  -0.000   0.005  -0.002  -0.000   0.197   0.000   0.000
  0.000  -0.000   0.000   0.012  -0.004  -0.000   0.000  -0.000  -0.003   0.001   0.000  -0.000  -0.000   0.000   0.194   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.009  -0.000   0.000   0.000
  0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.009  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.009  -0.000


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


    CHARGE:  cpu time    0.5219: real time    0.5218
    FORLOC:  cpu time    0.0260: real time    0.0257
    FORNL :  cpu time    1.7377: real time    1.7375
    STRESS:  cpu time    5.2972: real time    5.2974
    FORCOR:  cpu time    0.1730: real time    0.1732
    FORHAR:  cpu time    0.0580: real time    0.0583
    MIXING:  cpu time    0.0060: real time    0.0054
    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  1819.17415  1819.17415  1819.17415
  Ewald   50090.98943 50090.98944-69919.77223     0.00000     0.00000     0.00000
  Hartree 57342.37422 57342.37424-55724.99989    -0.00002    -0.00002     0.00001
  E(xc)   -1591.17528 -1591.17530 -1601.18892     0.00001     0.00000    -0.00000
  Local  ************************119929.03451    -0.00001     0.00008    -0.00004
  n-local -1259.63865 -1171.78794 -1242.92866    -0.02108     0.00488    -1.33407
  augment  1400.80384  1400.80199  1438.10463     0.00153    -0.00245     0.00138
  Kinetic  5118.04032  5226.36379  5303.42432    -0.00019    -0.00009   -22.80989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.09233   -33.09233     0.84791     0.00000     0.00000     0.00000
  in kB     -51.15149   -51.15149     1.31063     0.00000     0.00000     0.00000
  external pressure =      -33.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1036.52
      direct lattice vectors                 reciprocal lattice vectors
     7.293214350 -4.210739270  0.000000000     0.137113754  0.000000000  0.000000000
     0.000000000  8.421478530  0.000000000     0.068556877  0.118743994  0.000000000
     0.000000000  0.000000000 16.876108430     0.000000000  0.000000000  0.059255367

  length of vectors
     8.421478537  8.421478530 16.876108430     0.137113754  0.137113754  0.059255367


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.750E-06 -.141E-06 0.606E+03   0.137E-08 -.512E-09 -.606E+03   -.369E-17 -.607E-17 0.111E+00   -.920E-08 0.106E-07 -.139E+00
   0.481E-05 -.861E-05 -.609E+03   0.300E-08 0.283E-09 0.610E+03   0.564E-17 -.607E-17 -.550E-01   -.529E-06 0.947E-06 -.333E+00
   -.323E-06 0.582E-06 0.181E+04   -.231E-07 -.236E-07 -.181E+04   0.596E-18 -.358E-17 0.604E-01   0.112E-08 -.189E-08 -.255E-01
   -.964E-05 0.163E-04 -.180E+04   0.247E-07 0.193E-07 0.180E+04   0.108E-18 0.163E-17 -.804E-01   0.232E-06 -.395E-06 0.138E+00
   0.750E-06 -.141E-06 0.606E+03   -.267E-08 -.264E-09 -.606E+03   -.390E-17 -.954E-17 0.111E+00   -.919E-08 0.106E-07 -.139E+00
   0.481E-05 -.861E-05 -.609E+03   -.103E-08 0.532E-09 0.610E+03   0.130E-17 -.867E-18 -.550E-01   -.529E-06 0.947E-06 -.333E+00
   -.322E-06 0.582E-06 0.181E+04   -.272E-07 -.234E-07 -.181E+04   0.976E-18 -.163E-17 0.604E-01   0.113E-08 -.189E-08 -.255E-01
   -.964E-05 0.163E-04 -.180E+04   0.206E-07 0.194E-07 0.180E+04   -.434E-18 0.108E-17 -.804E-01   0.232E-06 -.395E-06 0.138E+00
   0.750E-06 -.141E-06 0.606E+03   0.236E-09 -.357E-09 -.606E+03   0.108E-17 -.139E-16 0.111E+00   -.920E-08 0.106E-07 -.139E+00
   0.481E-05 -.861E-05 -.609E+03   0.997E-10 0.375E-09 0.610E+03   -.477E-17 0.347E-17 -.550E-01   -.529E-06 0.947E-06 -.333E+00
   -.322E-06 0.582E-06 0.181E+04   -.253E-07 -.235E-07 -.181E+04   0.125E-17 -.163E-17 0.604E-01   0.112E-08 -.189E-08 -.255E-01
   -.964E-05 0.163E-04 -.180E+04   0.228E-07 0.193E-07 0.180E+04   0.000E+00 0.141E-17 -.804E-01   0.232E-06 -.395E-06 0.138E+00
   0.750E-06 -.142E-06 0.606E+03   0.254E-08 0.161E-08 -.606E+03   0.195E-17 -.434E-17 0.111E+00   -.920E-08 0.105E-07 -.139E+00
   0.480E-05 -.861E-05 -.609E+03   0.437E-08 0.284E-08 0.610E+03   -.173E-17 0.347E-17 -.550E-01   -.529E-06 0.947E-06 -.333E+00
   -.323E-06 0.581E-06 0.181E+04   -.220E-07 -.215E-07 -.181E+04   0.705E-18 -.239E-17 0.604E-01   0.112E-08 -.190E-08 -.255E-01
   -.964E-05 0.163E-04 -.180E+04   0.258E-07 0.213E-07 0.180E+04   0.542E-19 -.119E-17 -.804E-01   0.232E-06 -.395E-06 0.138E+00
   0.750E-06 -.141E-06 0.606E+03   -.150E-08 0.186E-08 -.606E+03   0.867E-18 0.954E-17 0.111E+00   -.919E-08 0.105E-07 -.139E+00
   0.481E-05 -.861E-05 -.609E+03   0.336E-09 0.309E-08 0.610E+03   0.195E-17 -.867E-18 -.550E-01   -.529E-06 0.947E-06 -.333E+00
   -.323E-06 0.582E-06 0.181E+04   -.261E-07 -.214E-07 -.181E+04   -.130E-17 -.434E-18 0.604E-01   0.112E-08 -.189E-08 -.255E-01
   -.964E-05 0.163E-04 -.180E+04   0.217E-07 0.215E-07 0.180E+04   0.217E-18 -.217E-17 -.804E-01   0.232E-06 -.395E-06 0.138E+00
   0.750E-06 -.141E-06 0.606E+03   0.140E-08 0.177E-08 -.606E+03   -.282E-17 0.434E-17 0.111E+00   -.921E-08 0.105E-07 -.139E+00
   0.481E-05 -.861E-05 -.609E+03   0.147E-08 0.293E-08 0.610E+03   -.195E-17 -.781E-17 -.550E-01   -.529E-06 0.947E-06 -.333E+00
   -.323E-06 0.582E-06 0.181E+04   -.243E-07 -.214E-07 -.181E+04   -.163E-18 -.108E-17 0.604E-01   0.112E-08 -.190E-08 -.255E-01
   -.964E-05 0.163E-04 -.180E+04   0.239E-07 0.214E-07 0.180E+04   0.542E-19 -.184E-17 -.804E-01   0.232E-06 -.395E-06 0.138E+00
   0.750E-06 -.141E-06 0.606E+03   0.265E-09 -.254E-08 -.606E+03   -.477E-17 -.208E-16 0.111E+00   -.919E-08 0.106E-07 -.139E+00
   0.481E-05 -.861E-05 -.609E+03   0.260E-08 -.722E-09 0.610E+03   -.672E-17 0.867E-18 -.550E-01   -.529E-06 0.947E-06 -.333E+00
   -.323E-06 0.582E-06 0.181E+04   -.213E-07 -.200E-07 -.181E+04   0.922E-18 -.130E-17 0.604E-01   0.112E-08 -.189E-08 -.255E-01
   -.964E-05 0.163E-04 -.180E+04   0.261E-07 0.224E-07 0.180E+04   -.542E-18 -.217E-18 -.804E-01   0.232E-06 -.395E-06 0.138E+00
   0.751E-06 -.141E-06 0.606E+03   -.378E-08 -.229E-08 -.606E+03   -.629E-17 -.139E-16 0.111E+00   -.918E-08 0.106E-07 -.139E+00
   0.481E-05 -.861E-05 -.609E+03   -.144E-08 -.480E-09 0.610E+03   0.173E-17 0.130E-16 -.550E-01   -.529E-06 0.947E-06 -.333E+00
   -.323E-06 0.582E-06 0.181E+04   -.253E-07 -.199E-07 -.181E+04   0.146E-17 -.412E-17 0.604E-01   0.113E-08 -.189E-08 -.255E-01
   -.964E-05 0.163E-04 -.180E+04   0.221E-07 0.225E-07 0.180E+04   -.867E-18 0.195E-17 -.804E-01   0.232E-06 -.395E-06 0.138E+00
   0.750E-06 -.141E-06 0.606E+03   -.877E-09 -.238E-08 -.606E+03   0.542E-17 -.130E-16 0.111E+00   -.920E-08 0.106E-07 -.139E+00
   0.481E-05 -.861E-05 -.609E+03   -.307E-09 -.636E-09 0.610E+03   0.716E-17 0.130E-16 -.550E-01   -.529E-06 0.947E-06 -.333E+00
   -.323E-06 0.582E-06 0.181E+04   -.235E-07 -.200E-07 -.181E+04   -.325E-18 -.173E-17 0.604E-01   0.112E-08 -.189E-08 -.255E-01
   -.964E-05 0.163E-04 -.180E+04   0.243E-07 0.224E-07 0.180E+04   0.651E-18 0.260E-17 -.804E-01   0.232E-06 -.395E-06 0.138E+00
 -----------------------------------------------------------------------------------------------
   -.396E-04 0.734E-04 0.293E+01   -.270E-12 -.101E-12 -.455E-12   -.618E-17 -.641E-16 0.324E+00   -.275E-05 0.505E-05 -.324E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.78441      0.85618      2.29204        -0.000000     -0.000000      0.185076
      0.16369      0.85618      4.57507        -0.000000     -0.000000     -0.103559
      0.97405     -0.54740      0.00000        -0.000000      0.000000     -0.102690
      0.97405     -0.54740      6.87993         0.000000     -0.000000      0.021173
      4.21548     -0.54740      2.29204        -0.000000      0.000000      0.185076
      2.59476     -0.54740      4.57507         0.000000     -0.000000     -0.103559
      3.40512     -1.95098      0.00000        -0.000000      0.000000     -0.102690
      3.40512     -1.95098      6.87993         0.000000     -0.000000      0.021173
      6.64655     -1.95098      2.29204        -0.000000      0.000000      0.185076
      5.02584     -1.95098      4.57507         0.000000      0.000000     -0.103559
      5.83619     -3.35456      0.00000        -0.000000      0.000000     -0.102690
      5.83619     -3.35456      6.87993         0.000000     -0.000000      0.021173
      1.78441      3.66334      2.29204        -0.000000     -0.000000      0.185076
      0.16369      3.66334      4.57507        -0.000000      0.000000     -0.103559
      0.97405      2.25976      0.00000        -0.000000      0.000000     -0.102690
      0.97405      2.25976      6.87993        -0.000000      0.000000      0.021173
      4.21548      2.25976      2.29204        -0.000000     -0.000000      0.185076
      2.59476      2.25976      4.57507        -0.000000      0.000000     -0.103559
      3.40512      0.85618      0.00000        -0.000000      0.000000     -0.102690
      3.40512      0.85618      6.87993         0.000000     -0.000000      0.021173
      6.64655      0.85618      2.29204        -0.000000      0.000000      0.185076
      5.02584      0.85618      4.57507        -0.000000      0.000000     -0.103559
      5.83619     -0.54740      0.00000        -0.000000      0.000000     -0.102690
      5.83619     -0.54740      6.87993         0.000000      0.000000      0.021173
      1.78441      6.47050      2.29204        -0.000000      0.000000      0.185076
      0.16369      6.47050      4.57507         0.000000      0.000000     -0.103559
      0.97405      5.06692      0.00000        -0.000000      0.000000     -0.102690
      0.97405      5.06692      6.87993         0.000000      0.000000      0.021173
      4.21548      5.06692      2.29204        -0.000000      0.000000      0.185076
      2.59476      5.06692      4.57507         0.000000      0.000000     -0.103559
      3.40512      3.66334      0.00000        -0.000000     -0.000000     -0.102690
      3.40512      3.66334      6.87993         0.000000      0.000000      0.021173
      6.64655      3.66334      2.29204        -0.000000      0.000000      0.185076
      5.02584      3.66334      4.57507         0.000000      0.000000     -0.103559
      5.83619      2.25976      0.00000        -0.000000     -0.000000     -0.102690
      5.83619      2.25976      6.87993         0.000000     -0.000000      0.021173
 -----------------------------------------------------------------------------------
    total drift:                               -0.000042      0.000078      0.007800
  FORCES: max atom, RMS     0.103559    0.052851
  Number: max atom                18
  FORCE total and by dimension    0.317103    0.103559


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -207.33425445 eV

  energy  without entropy=     -207.31221461  energy(sigma->0) =     -207.32690783
 
 d Force = 0.5926906E-02[ 0.436E-02, 0.750E-02]  d Energy = 0.6238806E-02-0.312E-03
 d Force = 0.6059209E+01[ 0.601E+01, 0.611E+01]  d Ewald  = 0.6059217E+01-0.716E-05


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


    POTLOK:  cpu time    0.1730: real time    0.1863


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




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


    WAVPRE:  cpu time    0.0320: real time    0.0322
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0013

 real space projection operators:
  total allocation   :      16904.95 KBytes
  max/ min on nodes  :       2823.61       2811.38

    ORTHCH:  cpu time    1.0308: real time    1.0304
     LOOP+:  cpu time   40.3529: real time   40.4619


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


    POTLOK:  cpu time    0.1580: real time    0.1579
    SETDIJ:  cpu time    0.0170: real time    0.0174
     EDDAV:  cpu time    7.9358: real time    7.9362
       DOS:  cpu time    0.0030: real time    0.0025
    CHARGE:  cpu time    0.4949: real time    0.4950
    MIXING:  cpu time    0.0040: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    8.6147: real time    8.6164

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.2593475E-02  (-0.4815264E+00)
 number of electron     360.0000049 magnetization 
 augmentation part      112.9225051 magnetization 

  free energy =  -0.207331720715E+03  energy without entropy=  -0.207310396255E+03


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




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


    POTLOK:  cpu time    0.1500: real time    0.1504
    SETDIJ:  cpu time    0.0160: real time    0.0162
    EDDIAG:  cpu time    1.4038: real time    1.4040
  RMM-DIIS:  cpu time    3.8594: real time    3.8640
    ORTHCH:  cpu time    0.2870: real time    0.2874
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.3829: real time    0.3821
    MIXING:  cpu time    0.0020: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    6.1031: real time    6.1109

 eigenvalue-minimisations  :  1307
 total energy-change (2. order) :-0.2936118E-01  (-0.6533253E-02)
 number of electron     360.0000049 magnetization 
 augmentation part      112.9534928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1224
  0.1224

  free energy =  -0.207361081896E+03  energy without entropy=  -0.207346967901E+03


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




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


    POTLOK:  cpu time    0.1220: real time    0.1219
    SETDIJ:  cpu time    0.0140: real time    0.0140
    EDDIAG:  cpu time    1.0858: real time    1.0869
  RMM-DIIS:  cpu time    3.7664: real time    3.7661
    ORTHCH:  cpu time    0.2860: real time    0.2867
       DOS:  cpu time    0.0030: real time    0.0023
    CHARGE:  cpu time    0.3819: real time    0.3824
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    5.6631: real time    5.6754

 eigenvalue-minimisations  :  1497
 total energy-change (2. order) : 0.2215975E-01  (-0.1196618E-02)
 number of electron     360.0000049 magnetization 
 augmentation part      112.9525067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2275
  0.3564  0.0986

  free energy =  -0.207338922148E+03  energy without entropy=  -0.207321290158E+03


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




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


    POTLOK:  cpu time    0.1230: real time    0.1221
    SETDIJ:  cpu time    0.0140: real time    0.0142
    EDDIAG:  cpu time    1.0758: real time    1.0760
  RMM-DIIS:  cpu time    3.4165: real time    3.4170
    ORTHCH:  cpu time    0.2880: real time    0.2876
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.3819: real time    0.3823
    MIXING:  cpu time    0.0040: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    5.3052: real time    5.3181

 eigenvalue-minimisations  :  1361
 total energy-change (2. order) : 0.1029531E-02  (-0.1495103E-03)
 number of electron     360.0000049 magnetization 
 augmentation part      112.9470670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2432
  0.3840  0.2455  0.1002

  free energy =  -0.207337892617E+03  energy without entropy=  -0.207317038092E+03


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




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


    POTLOK:  cpu time    0.1230: real time    0.1221
    SETDIJ:  cpu time    0.0140: real time    0.0140
    EDDIAG:  cpu time    1.0728: real time    1.0729
  RMM-DIIS:  cpu time    1.9137: real time    1.9138
    ORTHCH:  cpu time    0.2860: real time    0.2867
       DOS:  cpu time    0.0030: real time    0.0022
    CHARGE:  cpu time    0.3819: real time    0.3820
    MIXING:  cpu time    0.0030: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.7974: real time    3.8100

 eigenvalue-minimisations  :   713
 total energy-change (2. order) : 0.2626111E-03  (-0.1680819E-04)
 number of electron     360.0000049 magnetization 
 augmentation part      112.9463874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5996
  1.0357  1.0357  0.0992  0.2278

  free energy =  -0.207337630006E+03  energy without entropy=  -0.207317850089E+03


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




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


    POTLOK:  cpu time    0.1220: real time    0.1219
    SETDIJ:  cpu time    0.0150: real time    0.0143
    EDDIAG:  cpu time    1.0748: real time    1.0750
  RMM-DIIS:  cpu time    2.7996: real time    2.8000
    ORTHCH:  cpu time    0.2880: real time    0.2885
       DOS:  cpu time    0.0030: real time    0.0021
    CHARGE:  cpu time    0.3819: real time    0.3820
    MIXING:  cpu time    0.0030: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    4.6873: real time    4.7000

 eigenvalue-minimisations  :  1087
 total energy-change (2. order) : 0.1456607E-03  (-0.5972320E-04)
 number of electron     360.0000049 magnetization 
 augmentation part      112.9440281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  2.2414  0.9991  0.0993  0.3137  0.2208

  free energy =  -0.207337484345E+03  energy without entropy=  -0.207317136187E+03


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




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


    POTLOK:  cpu time    0.1230: real time    0.1222
    SETDIJ:  cpu time    0.0140: real time    0.0143
    EDDIAG:  cpu time    1.0738: real time    1.0742
  RMM-DIIS:  cpu time    3.2065: real time    3.2065
    ORTHCH:  cpu time    0.2890: real time    0.2891
       DOS:  cpu time    0.0030: real time    0.0023
    CHARGE:  cpu time    0.3829: real time    0.3834
    MIXING:  cpu time    0.0040: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    5.0962: real time    5.1083

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) : 0.2094563E-03  (-0.1421277E-03)
 number of electron     360.0000049 magnetization 
 augmentation part      112.9424587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.4546  0.8691  0.8691  0.0992  0.2215  0.3059

  free energy =  -0.207337274889E+03  energy without entropy=  -0.207317451982E+03


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




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


    POTLOK:  cpu time    0.1220: real time    0.1224
    SETDIJ:  cpu time    0.0140: real time    0.0141
    EDDIAG:  cpu time    1.0728: real time    1.0729
  RMM-DIIS:  cpu time    1.8297: real time    1.8297
    ORTHCH:  cpu time    0.2870: real time    0.2869
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.3275: real time    3.3412

 eigenvalue-minimisations  :   674
 total energy-change (2. order) :-0.3978021E-06  (-0.9187954E-05)
 number of electron     360.0000049 magnetization 
 augmentation part      112.9424587 magnetization 

  free energy =  -0.207337275287E+03  energy without entropy=  -0.207317376273E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059
  (the norm of the test charge is              1.0000)
       1 -55.3827       2 -55.3700       3 -54.8845       4 -54.8504       5 -55.3827
       6 -55.3700       7 -54.8845       8 -54.8504       9 -55.3827      10 -55.3700
      11 -54.8845      12 -54.8504      13 -55.3827      14 -55.3700      15 -54.8845
      16 -54.8504      17 -55.3827      18 -55.3700      19 -54.8845      20 -54.8504
      21 -55.3827      22 -55.3700      23 -54.8845      24 -54.8504      25 -55.3827
      26 -55.3700      27 -54.8845      28 -54.8504      29 -55.3827      30 -55.3700
      31 -54.8845      32 -54.8504      33 -55.3827      34 -55.3700      35 -54.8845
      36 -54.8504
 
 
 
 E-fermi :   1.3481     XC(G=0):  -8.2240     alpha+bet : -6.9436


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9205      2.00000
      2      -6.5803      2.00000
      3      -5.4629      2.00000
      4      -5.4149      2.00000
      5      -5.4149      2.00000
      6      -5.4149      2.00000
      7      -5.4149      2.00000
      8      -5.4149      2.00000
      9      -5.4149      2.00000
     10      -5.3937      2.00000
     11      -4.8157      2.00000
     12      -4.8157      2.00000
     13      -4.8157      2.00000
     14      -4.8157      2.00000
     15      -4.8157      2.00000
     16      -4.8157      2.00000
     17      -4.3079      2.00000
     18      -4.3079      2.00000
     19      -4.3079      2.00000
     20      -4.3079      2.00000
     21      -4.3079      2.00000
     22      -4.3079      2.00000
     23      -4.0898      2.00000
     24      -4.0898      2.00000
     25      -4.0898      2.00000
     26      -4.0898      2.00000
     27      -4.0898      2.00000
     28      -4.0898      2.00000
     29      -3.8435      2.00000
     30      -3.8435      2.00000
     31      -3.8302      2.00000
     32      -3.8302      2.00000
     33      -3.8218      2.00000
     34      -3.8218      2.00000
     35      -3.8218      2.00000
     36      -3.8218      2.00000
     37      -3.8218      2.00000
     38      -3.8218      2.00000
     39      -3.7818      2.00000
     40      -3.7818      2.00000
     41      -3.2054      2.00000
     42      -3.2054      2.00000
     43      -3.1478      2.00000
     44      -3.1478      2.00000
     45      -3.1033      2.00000
     46      -3.1033      2.00000
     47      -3.1033      2.00000
     48      -3.1033      2.00000
     49      -3.1032      2.00000
     50      -3.1032      2.00000
     51      -2.9740      2.00000
     52      -2.9740      2.00000
     53      -2.8665      2.00000
     54      -2.8665      2.00000
     55      -2.3214      2.00000
     56      -2.3214      2.00000
     57      -2.3214      2.00000
     58      -2.3214      2.00000
     59      -2.3214      2.00000
     60      -2.3214      2.00000
     61      -2.2781      2.00000
     62      -2.1417      2.00000
     63      -2.1417      2.00000
     64      -2.1196      2.00000
     65      -2.1196      2.00000
     66      -2.1149      2.00000
     67      -2.1149      2.00000
     68      -2.1130      2.00000
     69      -2.1130      2.00000
     70      -2.1130      2.00000
     71      -2.1130      2.00000
     72      -2.1130      2.00000
     73      -2.1130      2.00000
     74      -2.1084      2.00000
     75      -2.0235      2.00000
     76      -2.0235      2.00000
     77      -1.8742      2.00000
     78      -1.8742      2.00000
     79      -1.8742      2.00000
     80      -1.8742      2.00000
     81      -1.8742      2.00000
     82      -1.8742      2.00000
     83      -1.6731      2.00000
     84      -1.6731      2.00000
     85      -1.6731      2.00000
     86      -1.6731      2.00000
     87      -1.6731      2.00000
     88      -1.6731      2.00000
     89      -1.5763      2.00000
     90      -1.5763      2.00000
     91      -1.4706      2.00000
     92      -1.4706      2.00000
     93      -1.4472      2.00000
     94      -1.4472      2.00000
     95      -1.4197      2.00000
     96      -1.4197      2.00000
     97      -1.3833      2.00000
     98      -1.3833      2.00000
     99      -1.3509      2.00000
    100      -1.3509      2.00000
    101      -1.2706      2.00000
    102      -1.2424      2.00000
    103      -1.2424      2.00000
    104      -1.2424      2.00000
    105      -1.2424      2.00000
    106      -1.2424      2.00000
    107      -1.2424      2.00000
    108      -0.6665      2.00000
    109      -0.6665      2.00000
    110      -0.6665      2.00000
    111      -0.6665      2.00000
    112      -0.6665      2.00000
    113      -0.6665      2.00000
    114      -0.6660      2.00000
    115      -0.6660      2.00000
    116      -0.6660      2.00000
    117      -0.6660      2.00000
    118      -0.6660      2.00000
    119      -0.6660      2.00000
    120      -0.5346      2.00000
    121      -0.5346      2.00000
    122      -0.4408      2.00000
    123      -0.4408      2.00000
    124      -0.4408      2.00000
    125      -0.4408      2.00000
    126      -0.4408      2.00000
    127      -0.4408      2.00000
    128      -0.1883      2.00000
    129      -0.1883      2.00000
    130      -0.1688      2.00000
    131      -0.1688      2.00000
    132      -0.1525      2.00000
    133      -0.1525      2.00000
    134       0.1109      2.00000
    135       0.1109      2.00000
    136       0.1109      2.00000
    137       0.1109      2.00000
    138       0.1109      2.00000
    139       0.1109      2.00000
    140       0.2015      2.00000
    141       0.2015      2.00000
    142       0.3352      2.00000
    143       0.3352      2.00000
    144       0.3352      2.00000
    145       0.3352      2.00000
    146       0.3352      2.00000
    147       0.3352      2.00000
    148       0.5678      2.00000
    149       0.5678      2.00000
    150       0.5678      2.00000
    151       0.5678      2.00000
    152       0.5678      2.00000
    153       0.5678      2.00000
    154       0.5685      2.00000
    155       0.5685      2.00000
    156       0.5685      2.00000
    157       0.5685      2.00000
    158       0.5685      2.00000
    159       0.5685      2.00000
    160       0.7380      2.00000
    161       0.7380      2.00000
    162       0.7830      2.00000
    163       0.7830      2.00000
    164       0.7830      2.00000
    165       0.7830      2.00000
    166       0.7830      2.00000
    167       0.7830      2.00000
    168       0.9025      2.00000
    169       0.9025      2.00000
    170       0.9025      2.00000
    171       0.9025      2.00000
    172       0.9025      2.00000
    173       0.9025      2.00000
    174       0.9048      2.00000
    175       0.9048      2.00000
    176       1.0128      2.00002
    177       1.0128      2.00002
    178       1.0128      2.00002
    179       1.0128      2.00002
    180       1.0128      2.00002
    181       1.0128      2.00002
    182       1.0259      2.00005
    183       1.0828      2.00114
    184       1.0828      2.00114
    185       1.0866      2.00136
    186       1.0866      2.00136
    187       1.0875      2.00142
    188       1.0875      2.00142
    189       1.3403      1.13200
    190       1.3403      1.13197
    191       1.4490     -0.05216
    192       1.4490     -0.05216
    193       1.4490     -0.05216
    194       1.4490     -0.05216
    195       1.4490     -0.05216
    196       1.4490     -0.05216
    197       2.0646     -0.00000
    198       2.2513     -0.00000
    199       2.2513     -0.00000
    200       2.2513     -0.00000
    201       2.2513     -0.00000
    202       2.2513     -0.00000
    203       2.2513     -0.00000
    204       4.5956      0.00000
    205       4.5956      0.00000
    206       4.5956      0.00000
    207       4.5956      0.00000
    208       4.5956      0.00000
    209       4.5956      0.00000
    210       6.1356      0.00000
    211       6.1356      0.00000
    212       6.1837      0.00000
    213       6.1837      0.00000
    214       6.1849      0.00000
    215       6.1850      0.00000
    216       6.6531      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5082      2.00000
      2      -6.4377      2.00000
      3      -6.1777      2.00000
      4      -5.5744      2.00000
      5      -5.5744      2.00000
      6      -5.2520      2.00000
      7      -5.1758      2.00000
      8      -5.0562      2.00000
      9      -5.0095      2.00000
     10      -4.9659      2.00000
     11      -4.9331      2.00000
     12      -4.9331      2.00000
     13      -4.6649      2.00000
     14      -4.6649      2.00000
     15      -4.6171      2.00000
     16      -4.6171      2.00000
     17      -4.5233      2.00000
     18      -4.3423      2.00000
     19      -4.2795      2.00000
     20      -4.2795      2.00000
     21      -4.2647      2.00000
     22      -4.2315      2.00000
     23      -4.2315      2.00000
     24      -4.2275      2.00000
     25      -4.2275      2.00000
     26      -4.1139      2.00000
     27      -4.0967      2.00000
     28      -3.9999      2.00000
     29      -3.9999      2.00000
     30      -3.9910      2.00000
     31      -3.9910      2.00000
     32      -3.7764      2.00000
     33      -3.7764      2.00000
     34      -3.7192      2.00000
     35      -3.7192      2.00000
     36      -3.6746      2.00000
     37      -3.6746      2.00000
     38      -3.4884      2.00000
     39      -3.4884      2.00000
     40      -3.3661      2.00000
     41      -3.3661      2.00000
     42      -3.3599      2.00000
     43      -3.2916      2.00000
     44      -3.2138      2.00000
     45      -3.2138      2.00000
     46      -3.2024      2.00000
     47      -3.2024      2.00000
     48      -3.0300      2.00000
     49      -3.0300      2.00000
     50      -2.9616      2.00000
     51      -2.9616      2.00000
     52      -2.9374      2.00000
     53      -2.9374      2.00000
     54      -2.8356      2.00000
     55      -2.8356      2.00000
     56      -2.7876      2.00000
     57      -2.7043      2.00000
     58      -2.5815      2.00000
     59      -2.5693      2.00000
     60      -2.5693      2.00000
     61      -2.4345      2.00000
     62      -2.4157      2.00000
     63      -2.3598      2.00000
     64      -2.3598      2.00000
     65      -2.3344      2.00000
     66      -2.3344      2.00000
     67      -2.3320      2.00000
     68      -2.2423      2.00000
     69      -2.1094      2.00000
     70      -2.1094      2.00000
     71      -2.0894      2.00000
     72      -2.0894      2.00000
     73      -2.0255      2.00000
     74      -2.0062      2.00000
     75      -2.0062      2.00000
     76      -1.9683      2.00000
     77      -1.9467      2.00000
     78      -1.9467      2.00000
     79      -1.8560      2.00000
     80      -1.8560      2.00000
     81      -1.8503      2.00000
     82      -1.8498      2.00000
     83      -1.8187      2.00000
     84      -1.8076      2.00000
     85      -1.8076      2.00000
     86      -1.8012      2.00000
     87      -1.7967      2.00000
     88      -1.7783      2.00000
     89      -1.7021      2.00000
     90      -1.7021      2.00000
     91      -1.6536      2.00000
     92      -1.6340      2.00000
     93      -1.6340      2.00000
     94      -1.5141      2.00000
     95      -1.4576      2.00000
     96      -1.4576      2.00000
     97      -1.4438      2.00000
     98      -1.4438      2.00000
     99      -1.4373      2.00000
    100      -1.3303      2.00000
    101      -1.3298      2.00000
    102      -1.3295      2.00000
    103      -1.3295      2.00000
    104      -1.3082      2.00000
    105      -1.1837      2.00000
    106      -1.1234      2.00000
    107      -1.1234      2.00000
    108      -1.0416      2.00000
    109      -1.0394      2.00000
    110      -1.0394      2.00000
    111      -1.0212      2.00000
    112      -0.8759      2.00000
    113      -0.8759      2.00000
    114      -0.7272      2.00000
    115      -0.7239      2.00000
    116      -0.7235      2.00000
    117      -0.6969      2.00000
    118      -0.6969      2.00000
    119      -0.6684      2.00000
    120      -0.6684      2.00000
    121      -0.6548      2.00000
    122      -0.6548      2.00000
    123      -0.5456      2.00000
    124      -0.5456      2.00000
    125      -0.5229      2.00000
    126      -0.5229      2.00000
    127      -0.5129      2.00000
    128      -0.4254      2.00000
    129      -0.3716      2.00000
    130      -0.3097      2.00000
    131      -0.3011      2.00000
    132      -0.3011      2.00000
    133      -0.1189      2.00000
    134      -0.1189      2.00000
    135      -0.0996      2.00000
    136      -0.0892      2.00000
    137      -0.0623      2.00000
    138      -0.0623      2.00000
    139       0.0867      2.00000
    140       0.1776      2.00000
    141       0.1776      2.00000
    142       0.2007      2.00000
    143       0.2056      2.00000
    144       0.2056      2.00000
    145       0.2237      2.00000
    146       0.2812      2.00000
    147       0.3131      2.00000
    148       0.3131      2.00000
    149       0.3998      2.00000
    150       0.3998      2.00000
    151       0.4554      2.00000
    152       0.5248      2.00000
    153       0.5248      2.00000
    154       0.5345      2.00000
    155       0.5383      2.00000
    156       0.5383      2.00000
    157       0.5902      2.00000
    158       0.5902      2.00000
    159       0.7683      2.00000
    160       0.7683      2.00000
    161       0.7998      2.00000
    162       0.8584      2.00000
    163       0.8584      2.00000
    164       0.8616      2.00000
    165       0.8942      2.00000
    166       0.9728      2.00000
    167       0.9728      2.00000
    168       0.9987      2.00001
    169       1.0703      2.00061
    170       1.0703      2.00061
    171       1.0766      2.00084
    172       1.0766      2.00084
    173       1.1931      2.05078
    174       1.2088      2.06404
    175       1.2088      2.06404
    176       1.2698      1.97091
    177       1.2698      1.97091
    178       1.3057      1.65067
    179       1.3057      1.65067
    180       1.3141      1.53963
    181       1.3586      0.82277
    182       1.3954      0.29021
    183       1.4566     -0.06368
    184       1.5234     -0.03259
    185       1.5389     -0.02126
    186       1.5389     -0.02126
    187       1.5607     -0.01042
    188       1.5607     -0.01042
    189       1.7441     -0.00000
    190       1.7723     -0.00000
    191       1.8192     -0.00000
    192       2.1549     -0.00000
    193       2.1549     -0.00000
    194       2.2118     -0.00000
    195       2.2520     -0.00000
    196       2.2520     -0.00000
    197       2.5642     -0.00000
    198       2.5642     -0.00000
    199       2.7129     -0.00000
    200       3.4320     -0.00000
    201       3.4921     -0.00000
    202       3.5697     -0.00000
    203       3.5969     -0.00000
    204       3.5969     -0.00000
    205       4.2570      0.00000
    206       4.2570      0.00000
    207       4.2651      0.00000
    208       4.2651      0.00000
    209       5.0322      0.00000
    210       5.0322      0.00000
    211       5.4719      0.00000
    212       5.5345      0.00000
    213       5.7455      0.00000
    214       5.7455      0.00000
    215       6.2189      0.00000
    216       6.2189      0.00000

 k-point     3 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7500      2.00000
      2      -6.7500      2.00000
      3      -6.7500      2.00000
      4      -5.4764      2.00000
      5      -5.4764      2.00000
      6      -5.4764      2.00000
      7      -4.8904      2.00000
      8      -4.8904      2.00000
      9      -4.8904      2.00000
     10      -4.7453      2.00000
     11      -4.7453      2.00000
     12      -4.7453      2.00000
     13      -4.5707      2.00000
     14      -4.5707      2.00000
     15      -4.5707      2.00000
     16      -4.3977      2.00000
     17      -4.3977      2.00000
     18      -4.3977      2.00000
     19      -4.3839      2.00000
     20      -4.3839      2.00000
     21      -4.3839      2.00000
     22      -4.3404      2.00000
     23      -4.3404      2.00000
     24      -4.3404      2.00000
     25      -4.2441      2.00000
     26      -4.2441      2.00000
     27      -4.2441      2.00000
     28      -3.9604      2.00000
     29      -3.9604      2.00000
     30      -3.9604      2.00000
     31      -3.8669      2.00000
     32      -3.8669      2.00000
     33      -3.8669      2.00000
     34      -3.8591      2.00000
     35      -3.8591      2.00000
     36      -3.8591      2.00000
     37      -3.4357      2.00000
     38      -3.4357      2.00000
     39      -3.4357      2.00000
     40      -3.3415      2.00000
     41      -3.3415      2.00000
     42      -3.3415      2.00000
     43      -3.3052      2.00000
     44      -3.3052      2.00000
     45      -3.3052      2.00000
     46      -2.9354      2.00000
     47      -2.9354      2.00000
     48      -2.9354      2.00000
     49      -2.9275      2.00000
     50      -2.9275      2.00000
     51      -2.9275      2.00000
     52      -2.8727      2.00000
     53      -2.8727      2.00000
     54      -2.8727      2.00000
     55      -2.7358      2.00000
     56      -2.7358      2.00000
     57      -2.7358      2.00000
     58      -2.7273      2.00000
     59      -2.7273      2.00000
     60      -2.7273      2.00000
     61      -2.6417      2.00000
     62      -2.6417      2.00000
     63      -2.6417      2.00000
     64      -2.4075      2.00000
     65      -2.4075      2.00000
     66      -2.4075      2.00000
     67      -2.3496      2.00000
     68      -2.3496      2.00000
     69      -2.3496      2.00000
     70      -2.2053      2.00000
     71      -2.2053      2.00000
     72      -2.2053      2.00000
     73      -2.1319      2.00000
     74      -2.1319      2.00000
     75      -2.1319      2.00000
     76      -1.9714      2.00000
     77      -1.9714      2.00000
     78      -1.9714      2.00000
     79      -1.8851      2.00000
     80      -1.8851      2.00000
     81      -1.8851      2.00000
     82      -1.8268      2.00000
     83      -1.8268      2.00000
     84      -1.8268      2.00000
     85      -1.8190      2.00000
     86      -1.8190      2.00000
     87      -1.8190      2.00000
     88      -1.7543      2.00000
     89      -1.7543      2.00000
     90      -1.7543      2.00000
     91      -1.6418      2.00000
     92      -1.6418      2.00000
     93      -1.6418      2.00000
     94      -1.4437      2.00000
     95      -1.4437      2.00000
     96      -1.4437      2.00000
     97      -1.4422      2.00000
     98      -1.4422      2.00000
     99      -1.4422      2.00000
    100      -1.4194      2.00000
    101      -1.4194      2.00000
    102      -1.4194      2.00000
    103      -1.3267      2.00000
    104      -1.3267      2.00000
    105      -1.3267      2.00000
    106      -1.2926      2.00000
    107      -1.2926      2.00000
    108      -1.2926      2.00000
    109      -1.2110      2.00000
    110      -1.2110      2.00000
    111      -1.2109      2.00000
    112      -0.7997      2.00000
    113      -0.7997      2.00000
    114      -0.7997      2.00000
    115      -0.7645      2.00000
    116      -0.7645      2.00000
    117      -0.7645      2.00000
    118      -0.7211      2.00000
    119      -0.7211      2.00000
    120      -0.7211      2.00000
    121      -0.6791      2.00000
    122      -0.6791      2.00000
    123      -0.6791      2.00000
    124      -0.4938      2.00000
    125      -0.4938      2.00000
    126      -0.4938      2.00000
    127      -0.4539      2.00000
    128      -0.4538      2.00000
    129      -0.4538      2.00000
    130      -0.3376      2.00000
    131      -0.3376      2.00000
    132      -0.3376      2.00000
    133      -0.1815      2.00000
    134      -0.1815      2.00000
    135      -0.1815      2.00000
    136       0.0336      2.00000
    137       0.0336      2.00000
    138       0.0336      2.00000
    139       0.1017      2.00000
    140       0.1017      2.00000
    141       0.1017      2.00000
    142       0.1313      2.00000
    143       0.1313      2.00000
    144       0.1313      2.00000
    145       0.1781      2.00000
    146       0.1781      2.00000
    147       0.1781      2.00000
    148       0.2897      2.00000
    149       0.2897      2.00000
    150       0.2897      2.00000
    151       0.4663      2.00000
    152       0.4663      2.00000
    153       0.4663      2.00000
    154       0.5239      2.00000
    155       0.5239      2.00000
    156       0.5239      2.00000
    157       0.5465      2.00000
    158       0.5465      2.00000
    159       0.5465      2.00000
    160       0.9626      2.00000
    161       0.9626      2.00000
    162       0.9626      2.00000
    163       0.9868      2.00000
    164       0.9868      2.00000
    165       0.9868      2.00000
    166       1.1024      2.00280
    167       1.1024      2.00280
    168       1.1024      2.00280
    169       1.1868      2.04499
    170       1.1868      2.04499
    171       1.1868      2.04499
    172       1.2724      1.95627
    173       1.2724      1.95626
    174       1.2724      1.95626
    175       1.3631      0.74940
    176       1.3631      0.74939
    177       1.3631      0.74938
    178       1.3847      0.42443
    179       1.3847      0.42440
    180       1.3847      0.42440
    181       1.4661     -0.07027
    182       1.4661     -0.07027
    183       1.4661     -0.07027
    184       1.5459     -0.01717
    185       1.5459     -0.01717
    186       1.5459     -0.01717
    187       1.6073     -0.00152
    188       1.6073     -0.00152
    189       1.6073     -0.00152
    190       2.4341     -0.00000
    191       2.4341     -0.00000
    192       2.4341     -0.00000
    193       2.7267     -0.00000
    194       2.7267     -0.00000
    195       2.7267     -0.00000
    196       3.1405     -0.00000
    197       3.1405     -0.00000
    198       3.1405     -0.00000
    199       3.7217     -0.00000
    200       3.7217     -0.00000
    201       3.7217     -0.00000
    202       3.7657     -0.00000
    203       3.7657     -0.00000
    204       3.7657     -0.00000
    205       4.5268      0.00000
    206       4.5268      0.00000
    207       4.5268      0.00000
    208       4.9462      0.00000
    209       4.9462      0.00000
    210       4.9462      0.00000
    211       5.0375      0.00000
    212       5.0375      0.00000
    213       5.0375      0.00000
    214       5.0584      0.00000
    215       5.0584      0.00000
    216       5.0584      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
 -9.887  -0.022   0.000  -0.000   0.000   0.066   0.002  -0.000
 -0.022  -9.880  -0.000  -0.000   0.000   0.002   0.065   0.000
  0.000  -0.000  -9.915  -0.000   0.000  -0.000   0.000   0.069
 -0.000  -0.000  -0.000  -9.880   0.022   0.000   0.000   0.000
  0.000   0.000   0.000   0.022  -9.887  -0.000  -0.000  -0.000
  0.066   0.002  -0.000   0.000  -0.000   0.190  -0.000   0.000
  0.002   0.065   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.000   0.000   0.069   0.000  -0.000   0.000  -0.000   0.190
  0.000   0.000   0.000   0.065  -0.002  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.002   0.066   0.000   0.000   0.000
  0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.734  -0.090   0.000  -0.000   0.000   0.070   0.073   0.000   0.000  -0.000  -0.000   0.000   0.004  -0.000   0.000  -0.000
 -0.090   1.785  -0.000  -0.000  -0.000   0.072   0.013   0.000  -0.000   0.000  -0.000  -0.000   0.012  -0.000  -0.000  -0.000
  0.000  -0.000   1.654  -0.000  -0.000   0.000   0.000   0.133   0.000  -0.000  -0.017   0.002   0.000  -0.003   0.000  -0.000
 -0.000  -0.000  -0.000   1.785   0.090   0.000  -0.000   0.000   0.013  -0.072   0.000   0.000  -0.000   0.000   0.012   0.000
  0.000  -0.000  -0.000   0.090   1.734  -0.000   0.000  -0.000  -0.073   0.070   0.000  -0.000   0.000   0.000  -0.004  -0.000
  0.070   0.072   0.000   0.000  -0.000   0.307   0.009   0.000   0.000   0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000
  0.073   0.013   0.000  -0.000   0.000   0.009   0.310   0.000  -0.000   0.000   0.000   0.000  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.133   0.000  -0.000   0.000   0.000   0.301   0.000  -0.000   0.015   0.004  -0.000   0.008  -0.000  -0.000
  0.000  -0.000   0.000   0.013  -0.073   0.000  -0.000   0.000   0.310  -0.009   0.000  -0.000   0.000  -0.000  -0.002   0.000
 -0.000   0.000  -0.000  -0.072   0.070   0.000   0.000  -0.000  -0.009   0.307  -0.000  -0.000  -0.000  -0.000   0.001  -0.000
 -0.000  -0.000  -0.017   0.000   0.000   0.000   0.000   0.015  -0.000  -0.000   1.078  -0.410  -0.000   0.007   0.000   0.000
  0.000  -0.000   0.002   0.000  -0.000   0.000   0.000   0.004  -0.000  -0.000  -0.410   0.196   0.000  -0.003  -0.000   0.000
  0.004   0.012   0.000  -0.000   0.000  -0.001  -0.002  -0.000   0.000  -0.000  -0.000   0.000   0.195  -0.000  -0.000  -0.009
 -0.000  -0.000  -0.003   0.000   0.000   0.000   0.000   0.008  -0.000  -0.000   0.007  -0.003  -0.000   0.199   0.000   0.000
  0.000  -0.000   0.000   0.012  -0.004  -0.000   0.000  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.000   0.195   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.009  -0.000   0.000   0.000
  0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.009  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.009  -0.000


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


    CHARGE:  cpu time    0.3829: real time    0.3828
    FORLOC:  cpu time    0.0240: real time    0.0247
    FORNL :  cpu time    1.5428: real time    1.5428
    STRESS:  cpu time    4.6343: real time    4.6353
    FORCOR:  cpu time    0.1430: real time    0.1430
    FORHAR:  cpu time    0.0480: real time    0.0474
    MIXING:  cpu time    0.0040: real time    0.0043
    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  1819.17415  1819.17415  1819.17415
  Ewald   50078.38441 50078.38442-69906.37558     0.00000     0.00000     0.00000
  Hartree 57328.98393 57328.98395-55711.42383    -0.00002    -0.00001     0.00001
  E(xc)   -1591.14147 -1591.14148 -1601.15236     0.00001     0.00000    -0.00000
  Local  ************************119901.81078     0.00001     0.00006    -0.00004
  n-local -1259.74391 -1171.88761 -1243.30319    -0.02375     0.00102    -1.26522
  augment  1400.74092  1400.73956  1438.06587     0.00112    -0.00222     0.00124
  Kinetic  5117.88877  5226.29511  5303.23268    -0.00016    -0.00009   -22.85750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.33839   -33.33839     0.02851     0.00000     0.00000     0.00000
  in kB     -51.53183   -51.53183     0.04407     0.00000     0.00000     0.00000
  external pressure =      -34.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1036.52
      direct lattice vectors                 reciprocal lattice vectors
     7.293214350 -4.210739270  0.000000000     0.137113754  0.000000000  0.000000000
     0.000000000  8.421478530  0.000000000     0.068556877  0.118743994  0.000000000
     0.000000000  0.000000000 16.876108430     0.000000000  0.000000000  0.059255367

  length of vectors
     8.421478537  8.421478530 16.876108430     0.137113754  0.137113754  0.059255367


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.629E-06 0.968E-07 0.607E+03   0.897E-09 -.937E-09 -.607E+03   -.195E-17 -.694E-17 0.906E-01   0.596E-08 -.115E-07 -.294E-01
   0.780E-05 -.140E-04 -.614E+03   0.410E-08 0.127E-08 0.614E+03   0.325E-17 0.694E-17 -.590E-01   -.104E-06 0.185E-06 0.666E-01
   -.342E-06 0.608E-06 0.181E+04   -.231E-07 -.236E-07 -.181E+04   -.108E-18 -.108E-17 0.614E-01   0.441E-09 -.796E-09 0.396E-03
   -.106E-04 0.179E-04 -.180E+04   0.241E-07 0.187E-07 0.180E+04   0.596E-18 -.759E-18 -.779E-01   0.348E-07 -.595E-07 -.472E-01
   0.629E-06 0.971E-07 0.607E+03   -.314E-08 -.687E-09 -.607E+03   0.325E-17 0.954E-17 0.906E-01   0.596E-08 -.115E-07 -.294E-01
   0.780E-05 -.140E-04 -.614E+03   0.759E-10 0.152E-08 0.614E+03   -.217E-18 0.867E-17 -.590E-01   -.104E-06 0.185E-06 0.666E-01
   -.342E-06 0.609E-06 0.181E+04   -.272E-07 -.234E-07 -.181E+04   0.249E-17 -.141E-17 0.614E-01   0.447E-09 -.796E-09 0.396E-03
   -.106E-04 0.179E-04 -.180E+04   0.200E-07 0.189E-07 0.180E+04   -.157E-17 0.434E-18 -.779E-01   0.348E-07 -.595E-07 -.472E-01
   0.629E-06 0.969E-07 0.607E+03   -.236E-09 -.780E-09 -.607E+03   0.694E-17 -.260E-17 0.906E-01   0.596E-08 -.115E-07 -.294E-01
   0.780E-05 -.140E-04 -.614E+03   0.120E-08 0.136E-08 0.614E+03   0.000E+00 -.434E-17 -.590E-01   -.104E-06 0.185E-06 0.666E-01
   -.342E-06 0.608E-06 0.181E+04   -.253E-07 -.235E-07 -.181E+04   0.434E-18 -.217E-18 0.614E-01   0.443E-09 -.796E-09 0.396E-03
   -.106E-04 0.179E-04 -.180E+04   0.222E-07 0.188E-07 0.180E+04   0.108E-18 0.108E-17 -.779E-01   0.348E-07 -.595E-07 -.472E-01
   0.629E-06 0.965E-07 0.607E+03   0.206E-08 0.119E-08 -.607E+03   -.867E-18 0.260E-17 0.906E-01   0.596E-08 -.115E-07 -.294E-01
   0.780E-05 -.140E-04 -.614E+03   0.547E-08 0.382E-08 0.614E+03   0.542E-17 0.867E-18 -.590E-01   -.104E-06 0.185E-06 0.666E-01
   -.342E-06 0.608E-06 0.181E+04   -.220E-07 -.215E-07 -.181E+04   0.922E-18 0.000E+00 0.614E-01   0.440E-09 -.798E-09 0.396E-03
   -.106E-04 0.179E-04 -.180E+04   0.251E-07 0.208E-07 0.180E+04   0.000E+00 0.542E-18 -.779E-01   0.348E-07 -.595E-07 -.472E-01
   0.629E-06 0.969E-07 0.607E+03   -.198E-08 0.144E-08 -.607E+03   0.434E-18 -.347E-17 0.906E-01   0.596E-08 -.115E-07 -.294E-01
   0.780E-05 -.140E-04 -.614E+03   0.144E-08 0.408E-08 0.614E+03   -.651E-18 0.347E-17 -.590E-01   -.104E-06 0.185E-06 0.666E-01
   -.342E-06 0.609E-06 0.181E+04   -.261E-07 -.214E-07 -.181E+04   0.108E-18 0.000E+00 0.614E-01   0.446E-09 -.798E-09 0.396E-03
   -.106E-04 0.179E-04 -.180E+04   0.211E-07 0.209E-07 0.180E+04   0.325E-18 0.130E-17 -.779E-01   0.348E-07 -.595E-07 -.472E-01
   0.629E-06 0.967E-07 0.607E+03   0.930E-09 0.135E-08 -.607E+03   -.173E-17 -.434E-17 0.906E-01   0.596E-08 -.115E-07 -.294E-01
   0.780E-05 -.140E-04 -.614E+03   0.257E-08 0.392E-08 0.614E+03   -.217E-17 0.781E-17 -.590E-01   -.104E-06 0.185E-06 0.666E-01
   -.342E-06 0.608E-06 0.181E+04   -.243E-07 -.214E-07 -.181E+04   0.542E-19 0.217E-18 0.614E-01   0.442E-09 -.797E-09 0.396E-03
   -.106E-04 0.179E-04 -.180E+04   0.233E-07 0.208E-07 0.180E+04   0.217E-18 0.130E-17 -.779E-01   0.348E-07 -.595E-07 -.472E-01
   0.629E-06 0.970E-07 0.607E+03   -.213E-09 -.297E-08 -.607E+03   -.651E-17 -.260E-17 0.906E-01   0.596E-08 -.115E-07 -.294E-01
   0.780E-05 -.140E-04 -.614E+03   0.369E-08 0.259E-09 0.614E+03   0.434E-17 0.260E-17 -.590E-01   -.104E-06 0.185E-06 0.666E-01
   -.343E-06 0.608E-06 0.181E+04   -.213E-07 -.200E-07 -.181E+04   0.206E-17 0.195E-17 0.614E-01   0.440E-09 -.797E-09 0.396E-03
   -.106E-04 0.179E-04 -.180E+04   0.255E-07 0.218E-07 0.180E+04   -.152E-17 0.282E-17 -.779E-01   0.348E-07 -.595E-07 -.472E-01
   0.630E-06 0.973E-07 0.607E+03   -.425E-08 -.272E-08 -.607E+03   -.564E-17 -.867E-18 0.906E-01   0.597E-08 -.115E-07 -.294E-01
   0.780E-05 -.140E-04 -.614E+03   -.333E-09 0.503E-09 0.614E+03   -.412E-17 -.173E-17 -.590E-01   -.104E-06 0.185E-06 0.666E-01
   -.342E-06 0.609E-06 0.181E+04   -.253E-07 -.199E-07 -.181E+04   0.867E-18 0.173E-17 0.614E-01   0.446E-09 -.798E-09 0.396E-03
   -.106E-04 0.179E-04 -.180E+04   0.215E-07 0.219E-07 0.180E+04   -.179E-17 0.184E-17 -.779E-01   0.348E-07 -.595E-07 -.472E-01
   0.629E-06 0.971E-07 0.607E+03   -.135E-08 -.281E-08 -.607E+03   0.434E-18 0.520E-17 0.906E-01   0.596E-08 -.115E-07 -.294E-01
   0.780E-05 -.140E-04 -.614E+03   0.787E-09 0.345E-09 0.614E+03   0.369E-17 0.173E-17 -.590E-01   -.104E-06 0.185E-06 0.666E-01
   -.342E-06 0.608E-06 0.181E+04   -.235E-07 -.200E-07 -.181E+04   0.108E-18 -.130E-17 0.614E-01   0.442E-09 -.798E-09 0.396E-03
   -.106E-04 0.179E-04 -.180E+04   0.237E-07 0.218E-07 0.180E+04   0.271E-18 0.217E-18 -.779E-01   0.348E-07 -.595E-07 -.472E-01
 -----------------------------------------------------------------------------------------------
   -.228E-04 0.417E-04 -.866E-01   -.111E-12 -.759E-13 0.682E-12   0.748E-17 0.312E-16 0.136E+00   -.565E-06 0.102E-05 -.869E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.78441      0.85618      2.29204         0.000000     -0.000000      0.136895
      0.16369      0.85618      4.56647         0.000000      0.000000      0.008464
      0.97405     -0.54740      0.00000         0.000000     -0.000000     -0.099126
      0.97405     -0.54740      6.88358        -0.000000     -0.000000     -0.046234
      4.21548     -0.54740      2.29204         0.000000     -0.000000      0.136895
      2.59476     -0.54740      4.56647        -0.000000      0.000000      0.008464
      3.40512     -1.95098      0.00000         0.000000     -0.000000     -0.099126
      3.40512     -1.95098      6.88358        -0.000000     -0.000000     -0.046234
      6.64655     -1.95098      2.29204         0.000000     -0.000000      0.136895
      5.02584     -1.95098      4.56647        -0.000000     -0.000000      0.008464
      5.83619     -3.35456      0.00000         0.000000     -0.000000     -0.099126
      5.83619     -3.35456      6.88358        -0.000000     -0.000000     -0.046234
      1.78441      3.66334      2.29204         0.000000     -0.000000      0.136895
      0.16369      3.66334      4.56647         0.000000     -0.000000      0.008464
      0.97405      2.25976      0.00000         0.000000     -0.000000     -0.099126
      0.97405      2.25976      6.88358        -0.000000     -0.000000     -0.046234
      4.21548      2.25976      2.29204         0.000000     -0.000000      0.136895
      2.59476      2.25976      4.56647        -0.000000      0.000000      0.008464
      3.40512      0.85618      0.00000         0.000000     -0.000000     -0.099126
      3.40512      0.85618      6.88358        -0.000000      0.000000     -0.046234
      6.64655      0.85618      2.29204         0.000000     -0.000000      0.136895
      5.02584      0.85618      4.56647        -0.000000      0.000000      0.008464
      5.83619     -0.54740      0.00000         0.000000     -0.000000     -0.099126
      5.83619     -0.54740      6.88358        -0.000000     -0.000000     -0.046234
      1.78441      6.47050      2.29204         0.000000     -0.000000      0.136895
      0.16369      6.47050      4.56647         0.000000     -0.000000      0.008464
      0.97405      5.06692      0.00000         0.000000     -0.000000     -0.099126
      0.97405      5.06692      6.88358        -0.000000      0.000000     -0.046234
      4.21548      5.06692      2.29204         0.000000     -0.000000      0.136895
      2.59476      5.06692      4.56647        -0.000000      0.000000      0.008464
      3.40512      3.66334      0.00000         0.000000     -0.000000     -0.099126
      3.40512      3.66334      6.88358        -0.000000      0.000000     -0.046234
      6.64655      3.66334      2.29204         0.000000     -0.000000      0.136895
      5.02584      3.66334      4.56647         0.000000      0.000000      0.008464
      5.83619      2.25976      0.00000         0.000000     -0.000000     -0.099126
      5.83619      2.25976      6.88358        -0.000000      0.000000     -0.046234
 -----------------------------------------------------------------------------------
    total drift:                               -0.000023      0.000043     -0.037807
  FORCES: max atom, RMS     0.046234    0.023501
  Number: max atom                 4
  FORCE total and by dimension    0.141006    0.046234


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -207.33727529 eV

  energy  without entropy=     -207.31737627  energy(sigma->0) =     -207.33064228
 
 d Force = 0.3269526E-02[-0.217E-02, 0.871E-02]  d Energy = 0.3020839E-02 0.249E-03
 d Force = 0.1181336E+02[ 0.116E+02, 0.120E+02]  d Ewald  = 0.1181341E+02-0.545E-04


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


    POTLOK:  cpu time    0.1380: real time    0.1492


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   49.5405: real time   49.6772
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    69470. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5568. kBytes
   fftplans  :       5737. kBytes
   grid      :       8073. kBytes
   one-center:         93. kBytes
   wavefun   :      19999. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      277.373
                            User time (sec):      277.165
                          System time (sec):        0.208
                         Elapsed time (sec):      313.202
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        23142
                          Major page faults:            0
                 Voluntary context switches:         4844
