vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.12.31 10:26:40
running on 60 total cores
distrk: each k-point on 60 cores, 1 groups
distr: one band on NCORE= 6 cores, 10 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 10
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
LORBIT = 10
PREC = Normal
ENCUT = 262.472
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Damped
TIME = 0.4
NKREDX = 2
NKREDY = 2
NKREDZ = 2
ISPIN = 2
INIWAV = 1
ISTART = 1
NBANDS = 150
ICHARG = 11
LOPTICS = .TRUE.
CSHIFT = 0.1
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.34 0.99
NEDOS = 3000
NPAR = 60
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE In_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ag 02Apr2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0137 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0468 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0573 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (will be added to EATOM!!)
POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
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 0.250 0.250 0.250- 5 3.71 8 3.71 10 3.71 6 3.71 8 3.71 9 3.71 6 3.71 7 3.71
10 3.71 5 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
2 0.750 0.750 0.750- 6 3.71 8 3.71 10 3.71 5 3.71 8 3.71 9 3.71 5 3.71 7 3.71
10 3.71 6 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
3 0.000 0.000 0.000- 5 2.55 6 2.55 7 2.55 8 2.55 9 2.55 10 2.55 2 4.54 2 4.54
2 4.54 1 4.54 1 4.54 1 4.54 2 4.54 1 4.54
4 0.500 0.500 0.500- 5 2.70 6 2.70 7 2.70 8 2.70 9 2.70 10 2.70
5 0.757 0.243 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
6 0.243 0.757 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
7 0.243 0.243 0.757- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
8 0.757 0.757 0.243- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
9 0.243 0.757 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
10 0.757 0.243 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
LATTYP: Found a face centered cubic cell.
ALAT = 10.4941994200
Lattice vectors:
A1 = ( 0.0000000000, 5.2470997100, 5.2470997100)
A2 = ( 5.2470997100, 0.0000000000, 5.2470997100)
A3 = ( 5.2470997100, 5.2470997100, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 288.9269
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.757471780 0.242528220 0.242528220
0.242528220 0.757471780 0.757471780
0.242528220 0.242528220 0.757471780
0.757471780 0.757471780 0.242528220
0.242528220 0.757471780 0.242528220
0.757471780 0.242528220 0.757471780
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 6 6 6
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.015881790 0.015881790 0.015881790 0.166666667 0.000000000 0.000000000
0.015881790 -0.015881790 0.015881790 0.000000000 0.166666667 0.000000000
0.015881790 0.015881790 -0.015881790 0.000000000 0.000000000 0.166666667
Length of vectors
0.027508066 0.027508066 0.027508066
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 16 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.166667 0.000000 0.000000 8.000000
0.333333 0.000000 0.000000 8.000000
0.500000 0.000000 0.000000 4.000000
0.166667 0.166667 0.000000 6.000000
0.333333 0.166667 0.000000 24.000000
0.500000 0.166667 0.000000 24.000000
-0.333333 0.166667 0.000000 24.000000
-0.166667 0.166667 0.000000 12.000000
0.333333 0.333333 0.000000 6.000000
0.500000 0.333333 0.000000 24.000000
-0.333333 0.333333 0.000000 12.000000
0.500000 0.500000 0.000000 3.000000
0.500000 0.333333 0.166667 24.000000
-0.333333 0.333333 0.166667 24.000000
-0.333333 0.500000 0.166667 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.015882 0.015882 0.015882 8.000000
-0.031764 0.031764 0.031764 8.000000
-0.047645 0.047645 0.047645 4.000000
0.000000 0.000000 0.031764 6.000000
-0.015882 0.015882 0.047645 24.000000
-0.031764 0.031764 0.063527 24.000000
0.047645 -0.047645 -0.015882 24.000000
0.031764 -0.031764 0.000000 12.000000
0.000000 0.000000 0.063527 6.000000
-0.015882 0.015882 0.079409 24.000000
0.063527 -0.063527 0.000000 12.000000
0.000000 0.000000 0.095291 3.000000
0.000000 0.031764 0.063527 24.000000
0.079409 -0.047645 -0.015882 24.000000
0.095291 -0.063527 -0.000000 12.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 16 k-points in BZ NKDIM = 16 number of bands NBANDS= 150
number of dos NEDOS = 3000 number of ions NIONS = 10
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 27000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4871
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60
support grid NGXF= 60 NGYF= 60 NGZF= 60
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.72, 6.72, 6.72 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.44, 13.44, 13.44 a.u.
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 11 charge: 1-file 2-atom 10-const
ISPIN = 2 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
Electronic Relaxation 1
ENCUT = 262.5 eV 19.29 Ry 4.39 a.u. 9.80 9.80 9.80*2*pi/ulx,y,z
ENINI = 262.5 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 stress and relaxation
IWAVPR = 10 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 = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.126E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90114.82107.87 35.45
Ionic Valenz
ZVAL = 9.00 13.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 84.0000 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 = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.17E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.89 194.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.084523 2.049451 16.003027 1.176189
Thomas-Fermi vector in A = 2.220615
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of 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 = 10 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
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
LIBXC = F Libxc
VOSKOWN = 1 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
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before iterative eigenvector-optimisation
no mixing
using additional bands 108
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
old parameters found on file WAVECAR:
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.005
-0.01588179 0.01588179 0.01588179 0.037
-0.03176358 0.03176358 0.03176358 0.037
-0.04764537 0.04764537 0.04764537 0.019
0.00000000 0.00000000 0.03176358 0.028
-0.01588179 0.01588179 0.04764537 0.111
-0.03176358 0.03176358 0.06352716 0.111
0.04764537 -0.04764537 -0.01588179 0.111
0.03176358 -0.03176358 0.00000000 0.056
0.00000000 0.00000000 0.06352716 0.028
-0.01588179 0.01588179 0.07940895 0.111
0.06352716 -0.06352716 0.00000000 0.056
0.00000000 0.00000000 0.09529074 0.014
0.00000000 0.03176358 0.06352716 0.111
0.07940895 -0.04764537 -0.01588179 0.111
0.09529074 -0.06352716 -0.00000000 0.056
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.005
0.16666667 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.037
0.50000000 0.00000000 0.00000000 0.019
0.16666667 0.16666667 0.00000000 0.028
0.33333333 0.16666667 0.00000000 0.111
0.50000000 0.16666667 0.00000000 0.111
-0.33333333 0.16666667 0.00000000 0.111
-0.16666667 0.16666667 0.00000000 0.056
0.33333333 0.33333333 0.00000000 0.028
0.50000000 0.33333333 0.00000000 0.111
-0.33333333 0.33333333 0.00000000 0.056
0.50000000 0.50000000 0.00000000 0.014
0.50000000 0.33333333 0.16666667 0.111
-0.33333333 0.33333333 0.16666667 0.111
-0.33333333 0.50000000 0.16666667 0.056
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75747178 0.24252822 0.24252822
0.24252822 0.75747178 0.75747178
0.24252822 0.24252822 0.75747178
0.75747178 0.75747178 0.24252822
0.24252822 0.75747178 0.24252822
0.75747178 0.24252822 0.75747178
position of ions in cartesian coordinates (Angst):
2.62354985 2.62354985 2.62354985
7.87064956 7.87064956 7.87064956
0.00000000 0.00000000 0.00000000
5.24709971 5.24709971 5.24709971
2.54513951 5.24709971 5.24709971
7.94905991 5.24709971 5.24709971
5.24709971 5.24709971 2.54513951
5.24709971 5.24709971 7.94905991
5.24709971 2.54513951 5.24709971
5.24709971 7.94905991 5.24709971
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2741
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 2788
k-point 3 : 0.3333 0.0000 0.0000 plane waves: 2788
k-point 4 : 0.5000 0.0000 0.0000 plane waves: 2788
k-point 5 : 0.1667 0.1667 0.0000 plane waves: 2786
k-point 6 : 0.3333 0.1667 0.0000 plane waves: 2790
k-point 7 : 0.5000 0.1667 0.0000 plane waves: 2792
k-point 8 : -0.3333 0.1667 0.0000 plane waves: 2796
k-point 9 : -0.1667 0.1667 0.0000 plane waves: 2790
k-point 10 : 0.3333 0.3333 0.0000 plane waves: 2798
k-point 11 : 0.5000 0.3333 0.0000 plane waves: 2806
k-point 12 : -0.3333 0.3333 0.0000 plane waves: 2774
k-point 13 : 0.5000 0.5000 0.0000 plane waves: 2778
k-point 14 : 0.5000 0.3333 0.1667 plane waves: 2781
k-point 15 : -0.3333 0.3333 0.1667 plane waves: 2778
k-point 16 : -0.3333 0.5000 0.1667 plane waves: 2802
maximum and minimum number of plane-waves per node : 479 436
maximum number of plane-waves: 2806
maximum index in each direction:
IXMAX= 10 IYMAX= 9 IZMAX= 9
IXMIN= -10 IYMIN= -10 IZMIN= -9
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 40 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
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 MPI-rank0 46989. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 4406. kBytes
fftplans : 281. kBytes
grid : 720. kBytes
one-center: 62. kBytes
wavefun : 11520. kBytes
initial charge density was supplied:
number of electron 84.0000199 magnetization 0.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 271 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.268
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9147566E+02 (-0.5359357E+02)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -319.40442300
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 91.47565781 eV
energy without entropy = 91.47565781 energy(sigma->0) = 91.47565781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4380398E+02 (-0.3588861E+02)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -363.20839854
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 47.67168227 eV
energy without entropy = 47.67168227 energy(sigma->0) = 47.67168227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3153327E+02 (-0.2279909E+02)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -394.74167012
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 16.13841069 eV
energy without entropy = 16.13841069 energy(sigma->0) = 16.13841069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2069176E+02 (-0.1465209E+02)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00040360
eigenvalues EBANDS = -415.43342850
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -4.55334769 eV
energy without entropy = -4.55294409 energy(sigma->0) = -4.55314589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1297079E+02 (-0.8293016E+01)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00012197
eigenvalues EBANDS = -428.40381114
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -17.52413394 eV
energy without entropy = -17.52401197 energy(sigma->0) = -17.52407295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7138481E+01 (-0.4265103E+01)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -435.54257408
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -24.66261525 eV
energy without entropy = -24.66261525 energy(sigma->0) = -24.66261525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3634884E+01 (-0.2162721E+01)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -439.17757972
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -28.29749891 eV
energy without entropy = -28.29749891 energy(sigma->0) = -28.29749891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1848745E+01 (-0.1095292E+01)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -441.02632508
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -30.14624428 eV
energy without entropy = -30.14624428 energy(sigma->0) = -30.14624428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9263861E+00 (-0.5208215E+00)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -441.95271118
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.07263037 eV
energy without entropy = -31.07263037 energy(sigma->0) = -31.07263037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4320782E+00 (-0.2283948E+00)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.38478939
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.50470859 eV
energy without entropy = -31.50470859 energy(sigma->0) = -31.50470859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1865460E+00 (-0.9531230E-01)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.57133537
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.69125457 eV
energy without entropy = -31.69125457 energy(sigma->0) = -31.69125457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7714839E-01 (-0.3870557E-01)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.64848376
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.76840296 eV
energy without entropy = -31.76840296 energy(sigma->0) = -31.76840296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3097205E-01 (-0.1489444E-01)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.67945581
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.79937501 eV
energy without entropy = -31.79937501 energy(sigma->0) = -31.79937501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1169950E-01 (-0.5283631E-02)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.69115531
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.81107451 eV
energy without entropy = -31.81107451 energy(sigma->0) = -31.81107451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4080979E-02 (-0.1772262E-02)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.69523629
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.81515549 eV
energy without entropy = -31.81515549 energy(sigma->0) = -31.81515549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1355642E-02 (-0.5809496E-03)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.69659194
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.81651113 eV
energy without entropy = -31.81651113 energy(sigma->0) = -31.81651113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4388010E-03 (-0.1811943E-03)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.69703074
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.81694993 eV
energy without entropy = -31.81694993 energy(sigma->0) = -31.81694993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1334334E-03 (-0.5102662E-04)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.69716417
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.81708336 eV
energy without entropy = -31.81708336 energy(sigma->0) = -31.81708336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3612857E-04 (-0.1266577E-04)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.69720030
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.81711949 eV
energy without entropy = -31.81711949 energy(sigma->0) = -31.81711949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8480462E-05 (-0.2859650E-05)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.69720878
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.81712797 eV
energy without entropy = -31.81712797 energy(sigma->0) = -31.81712797
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.4536
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -48.0322 2 -48.0322 3 -99.0136 4 -75.2971 5 -92.9465
6 -92.9465 7 -92.9465 8 -92.9465 9 -92.9465 10 -92.9465
E-fermi : 1.6189 XC(G=0): -8.5077 alpha+bet : -8.7441
Fermi energy: 1.6188825947
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3077 1.00000
2 -18.2892 1.00000
3 -13.1246 1.00000
4 -13.1246 1.00000
5 -12.9653 1.00000
6 -12.4519 1.00000
7 -12.4519 1.00000
8 -12.4519 1.00000
9 -12.2060 1.00000
10 -12.2059 1.00000
11 -12.2059 1.00000
12 -11.4069 1.00000
13 -11.4069 1.00000
14 -5.3251 1.00000
15 -5.3251 1.00000
16 -5.3251 1.00000
17 -5.1941 1.00000
18 -5.1941 1.00000
19 -5.1941 1.00000
20 -4.5913 1.00000
21 -2.1497 1.00000
22 -2.1497 1.00000
23 -2.1495 1.00000
24 -1.7356 1.00000
25 -1.7356 1.00000
26 -1.2807 1.00000
27 -1.2806 1.00000
28 -1.2806 1.00000
29 -0.1875 1.00000
30 -0.1875 1.00000
31 -0.1873 1.00000
32 -0.0404 1.00000
33 -0.0404 1.00000
34 -0.0404 1.00000
35 0.0883 1.00000
36 0.0886 1.00000
37 0.0886 1.00000
38 0.4146 1.00000
39 0.4146 1.00000
40 0.4148 1.00000
41 1.4061 1.00000
42 1.4061 1.00000
43 2.3716 0.00000
44 6.6031 0.00000
45 6.6032 0.00000
46 6.6032 0.00000
47 6.6045 0.00000
48 6.9615 0.00000
49 6.9615 0.00000
50 8.1723 0.00000
51 8.1724 0.00000
52 8.1724 0.00000
53 8.3118 0.00000
54 8.7037 0.00000
55 9.2354 0.00000
56 9.2354 0.00000
57 9.2354 0.00000
58 10.0052 0.00000
59 10.0052 0.00000
60 11.8171 0.00000
61 11.8171 0.00000
62 11.8171 0.00000
63 12.2284 0.00000
64 12.2284 0.00000
65 12.2284 0.00000
66 12.3195 0.00000
67 12.3196 0.00000
68 12.3196 0.00000
69 12.5568 0.00000
70 12.5568 0.00000
71 12.5569 0.00000
72 14.7389 0.00000
73 14.7389 0.00000
74 15.4807 0.00000
75 15.6134 0.00000
76 15.7200 0.00000
77 15.7200 0.00000
78 15.7200 0.00000
79 15.9604 0.00000
80 15.9604 0.00000
81 15.9604 0.00000
82 16.1908 0.00000
83 16.1909 0.00000
84 16.1909 0.00000
85 16.9926 0.00000
86 16.9926 0.00000
87 16.9926 0.00000
88 17.2016 0.00000
89 17.2016 0.00000
90 17.4480 0.00000
91 17.4481 0.00000
92 17.7576 0.00000
93 17.7577 0.00000
94 17.7578 0.00000
95 17.8672 0.00000
96 17.8674 0.00000
97 17.8676 0.00000
98 18.4328 0.00000
99 18.4328 0.00000
100 18.4328 0.00000
101 18.5522 0.00000
102 18.8921 0.00000
103 18.8921 0.00000
104 18.8928 0.00000
105 19.5897 0.00000
106 19.5898 0.00000
107 19.5898 0.00000
108 19.8938 0.00000
109 19.8939 0.00000
110 19.8941 0.00000
111 20.1951 0.00000
112 21.0872 0.00000
113 21.0873 0.00000
114 21.0873 0.00000
115 21.1340 0.00000
116 21.1340 0.00000
117 21.5958 0.00000
118 21.5960 0.00000
119 21.7347 0.00000
120 22.1009 0.00000
121 23.4545 0.00000
122 23.4556 0.00000
123 23.4559 0.00000
124 24.2405 0.00000
125 24.2443 0.00000
126 25.2248 0.00000
127 26.3690 0.00000
128 27.0848 0.00000
129 27.1983 0.00000
130 27.2400 0.00000
131 27.3192 0.00000
132 27.4098 0.00000
133 27.5227 0.00000
134 27.6048 0.00000
135 27.7027 0.00000
136 27.7720 0.00000
137 27.9165 0.00000
138 28.1062 0.00000
139 28.2926 0.00000
140 28.4165 0.00000
141 28.5250 0.00000
142 28.5936 0.00000
143 28.8635 0.00000
144 29.1427 0.00000
145 29.5041 0.00000
146 29.6922 0.00000
147 29.9173 0.00000
148 30.0990 0.00000
149 30.1235 0.00000
150 30.7453 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -18.3062 1.00000
2 -18.2903 1.00000
3 -13.1284 1.00000
4 -13.1284 1.00000
5 -12.9453 1.00000
6 -12.4849 1.00000
7 -12.4436 1.00000
8 -12.4436 1.00000
9 -12.2059 1.00000
10 -12.2059 1.00000
11 -12.2058 1.00000
12 -11.4138 1.00000
13 -11.4138 1.00000
14 -5.3057 1.00000
15 -5.3056 1.00000
16 -5.2786 1.00000
17 -5.1903 1.00000
18 -5.1903 1.00000
19 -5.1660 1.00000
20 -4.4946 1.00000
21 -2.3130 1.00000
22 -2.2751 1.00000
23 -2.2751 1.00000
24 -1.5182 1.00000
25 -1.5181 1.00000
26 -1.3105 1.00000
27 -1.2622 1.00000
28 -1.2621 1.00000
29 -0.3445 1.00000
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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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
17.376 -4.554 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.554 1.198 -0.000 -0.000 -0.000 0.000 0.000 0.000
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0.000 -0.000 -0.000 -0.000 1.898 0.000 0.000 -2.241
-0.000 0.000 -2.241 0.000 0.000 2.583 -0.000 -0.000
-0.000 0.000 0.000 -2.241 0.000 -0.000 2.583 -0.000
-0.000 0.000 0.000 0.000 -2.241 -0.000 -0.000 2.583
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pseudopotential strength for first ion, spin component: 2
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0.000 -0.000 -0.000 -0.000 1.898 0.000 0.000 -2.241
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-0.000 0.000 0.000 -2.241 0.000 -0.000 2.583 -0.000
-0.000 0.000 0.000 0.000 -2.241 -0.000 -0.000 2.583
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total augmentation occupancy for first ion, spin component: 1
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0.000 1.000 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 2.000 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 2.000 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 2.000 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 0.000 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 0.000 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
0.000 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 0.000 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 0.000 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 0.000 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 0.000
total augmentation occupancy for first ion, spin component: 2
0.222 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 0.111 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 0.222 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 0.222 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 0.222 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 0.000 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 0.000 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 0.000 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 0.000 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 0.000 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 0.000 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
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 1.853 4.722 0.021 6.596
2 1.853 4.722 0.021 6.596
3 0.683 0.557 9.967 11.207
4 0.199 0.157 9.337 9.693
5 1.597 3.562 0.000 5.160
6 1.597 3.562 0.000 5.160
7 1.597 3.562 0.000 5.160
8 1.597 3.562 0.000 5.160
9 1.597 3.562 0.000 5.160
10 1.597 3.562 0.000 5.160
--------------------------------------------------
tot 14.172 31.532 19.345 65.049
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 0.000
2 0.000 0.000 -0.000 0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 0.000 -0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.000 0.000 0.000 0.000
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.259E-05 0.259E-05 0.279E-05 -.132E-13 -.933E-14 -.229E-13 0.759E-18 -.108E-18 -.759E-18 0.795E-07 0.795E-07 0.130E-06
-.259E-05 -.259E-05 -.279E-05 0.140E-13 0.933E-14 0.235E-13 0.217E-18 0.217E-18 0.732E-18 -.795E-07 -.795E-07 -.130E-06
-.298E-13 -.917E-14 0.210E-14 0.111E-15 0.000E+00 0.580E-13 0.529E-22 0.529E-22 -.728E-22 -.145E-11 0.118E-11 0.161E-11
0.217E-11 0.505E-12 0.136E-11 0.137E-13 -.142E-13 0.598E-20 0.000E+00 0.000E+00 0.000E+00 -.152E-11 0.111E-11 0.163E-11
-.616E+02 0.447E-03 0.456E-03 0.624E+02 0.000E+00 -.518E-15 -.784E+00 -.130E-17 0.173E-17 0.385E-01 -.854E-07 -.614E-07
0.616E+02 -.447E-03 -.456E-03 -.624E+02 0.000E+00 0.206E-15 0.784E+00 -.217E-17 -.520E-17 -.385E-01 0.854E-07 0.614E-07
0.452E-03 0.452E-03 -.616E+02 -.116E-13 0.178E-14 0.624E+02 0.867E-18 -.954E-17 -.784E+00 -.773E-07 -.773E-07 0.385E-01
-.452E-03 -.452E-03 0.616E+02 0.709E-14 0.888E-15 -.624E+02 -.867E-18 -.434E-17 0.784E+00 0.773E-07 0.773E-07 -.385E-01
0.447E-03 -.616E+02 0.456E-03 -.119E-14 0.624E+02 -.348E-14 0.000E+00 -.784E+00 0.347E-17 -.854E-07 0.385E-01 -.614E-07
-.447E-03 0.616E+02 -.456E-03 0.564E-14 -.624E+02 0.310E-14 -.694E-17 0.784E+00 -.347E-17 0.854E-07 -.385E-01 0.614E-07
-----------------------------------------------------------------------------------------------
-.257E-11 -.120E-10 0.162E-11 -.733E-16 0.000E+00 -.748E-14 0.104E-15 0.000E+00 0.000E+00 -.271E-11 0.366E-11 0.184E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.62355 2.62355 2.62355 0.000000 0.000000 0.000000
7.87065 7.87065 7.87065 0.000000 -0.000000 0.000000
0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000
5.24710 5.24710 5.24710 0.000000 -0.000000 0.000000
2.54514 5.24710 5.24710 0.009570 -0.000000 -0.000000
7.94906 5.24710 5.24710 -0.009570 0.000000 0.000000
5.24710 5.24710 2.54514 0.000000 0.000000 0.009570
5.24710 5.24710 7.94906 0.000000 0.000000 -0.009570
5.24710 2.54514 5.24710 0.000000 0.009570 -0.000000
5.24710 7.94906 5.24710 0.000000 -0.009570 -0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -31.8171279727 eV
energy without entropy= -31.8171279727 energy(sigma->0) = -31.81712797
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
--------------------------------------------------------------------------------------------------------
plasma frequency squared (from intraband transitions) (eV^2)
--------------------------------------------------------------------------------------
0.000 -0.000 0.000
-0.000 0.000 0.000
0.000 0.000 0.000
electrical conductivity sigma (Mega S m-1) (frequency dependency in vasprun.xml)
--------------------------------------------------------------------------------------
0.000 0.000 -0.000
0.000 0.000 0.000
-0.000 0.000 0.000
plasma frequency squared (from interband transitions, int dw w eps(2)(w)) (eV^2)
--------------------------------------------------------------------------------------
302.762 0.000 0.000 -0.000 0.000 0.000
0.000 0.000 302.762 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 302.762 0.000
--------------------------------------------------------------------------------------
sumrule: sum of plasma frequencies squared should yield (valence only): 400.880
Anomalous Hall contribution (eV) 2/pi Imag((f_n-f_m) ^*)
--------------------------------------------------------------------------------------
0.000 -0.000 0.000
0.000 0.000 0.000
-0.000 -0.000 0.000
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.19857 0.00482 0.00482 0.00482 0.00000 -0.00000 0.00000
0.39714 0.00998 0.00998 0.00998 0.00000 -0.00000 0.00000
0.59570 0.01598 0.01598 0.01598 0.00000 0.00000 -0.00000
0.79427 0.02377 0.02377 0.02377 0.00000 0.00000 -0.00000
0.99284 0.03589 0.03589 0.03589 0.00000 0.00000 -0.00000
1.19141 0.06346 0.06346 0.06346 0.00000 0.00000 -0.00000
1.38998 0.20022 0.20022 0.20022 0.00000 0.00000 -0.00000
1.58854 0.21119 0.21119 0.21119 0.00000 0.00000 -0.00000
1.78711 0.14239 0.14239 0.14239 0.00000 0.00000 -0.00000
1.98568 0.21739 0.21739 0.21739 0.00000 0.00000 -0.00000
2.18425 0.53631 0.53631 0.53631 0.00000 0.00000 -0.00000
2.38282 0.79761 0.79761 0.79761 0.00000 -0.00000 -0.00000
2.58139 1.08977 1.08977 1.08977 -0.00000 -0.00000 0.00000
2.77995 0.93675 0.93675 0.93675 -0.00000 -0.00000 -0.00000
2.97852 1.35168 1.35168 1.35168 0.00000 0.00000 -0.00000
3.17709 2.70350 2.70350 2.70350 0.00000 0.00000 -0.00000
3.37566 1.63923 1.63923 1.63923 0.00000 0.00000 -0.00000
3.57423 1.97509 1.97509 1.97509 0.00000 0.00000 -0.00000
3.77279 1.81884 1.81884 1.81884 0.00000 0.00000 0.00000
3.97136 0.76669 0.76669 0.76669 0.00000 0.00000 0.00000
4.16993 0.83451 0.83451 0.83451 -0.00000 -0.00000 0.00000
4.36850 0.97962 0.97962 0.97962 -0.00000 -0.00000 0.00000
4.56707 1.13412 1.13412 1.13412 0.00000 -0.00000 0.00000
4.76563 1.32376 1.32376 1.32376 -0.00000 -0.00000 0.00000
4.96420 2.13451 2.13451 2.13451 -0.00000 -0.00000 0.00000
5.16277 2.36623 2.36623 2.36623 -0.00000 0.00000 -0.00000
5.36134 1.98232 1.98232 1.98232 -0.00000 -0.00000 0.00000
5.55991 1.67052 1.67052 1.67052 -0.00000 -0.00000 0.00000
5.75847 1.77588 1.77588 1.77588 0.00000 -0.00000 0.00000
5.95704 1.93322 1.93322 1.93322 0.00000 0.00000 0.00000
6.15561 2.13154 2.13154 2.13154 0.00000 0.00000 -0.00000
6.35418 1.89603 1.89603 1.89603 0.00000 0.00000 -0.00000
6.55275 2.39940 2.39940 2.39940 0.00000 0.00000 -0.00000
6.75132 2.63364 2.63364 2.63364 0.00000 0.00000 -0.00000
6.94988 2.51228 2.51228 2.51228 0.00000 0.00000 0.00000
7.14845 2.43972 2.43972 2.43972 -0.00000 -0.00000 0.00000
7.34702 2.35158 2.35158 2.35158 -0.00000 -0.00000 0.00000
7.54559 2.71980 2.71980 2.71980 -0.00000 0.00000 0.00000
7.74416 3.00458 3.00458 3.00458 0.00000 0.00000 0.00000
7.94272 3.64608 3.64608 3.64608 0.00000 0.00000 -0.00000
8.14129 3.77524 3.77524 3.77524 -0.00000 -0.00000 -0.00000
8.33986 3.32245 3.32245 3.32245 0.00000 -0.00000 -0.00000
8.53843 3.60212 3.60212 3.60212 0.00000 0.00000 0.00000
8.73700 3.94382 3.94382 3.94382 0.00000 0.00000 0.00000
8.93556 3.95256 3.95256 3.95256 -0.00000 0.00000 0.00000
9.13413 3.69488 3.69488 3.69488 -0.00000 -0.00000 0.00000
9.33270 3.45807 3.45807 3.45807 0.00000 0.00000 0.00000
9.53127 3.04686 3.04686 3.04686 0.00000 0.00000 0.00000
9.72984 2.88477 2.88477 2.88477 0.00000 0.00000 0.00000
9.92840 2.83497 2.83497 2.83497 0.00000 0.00000 0.00000
10.12697 2.87020 2.87020 2.87020 0.00000 -0.00000 0.00000
10.32554 2.67366 2.67366 2.67366 -0.00000 -0.00000 -0.00000
10.52411 2.69600 2.69600 2.69600 0.00000 -0.00000 -0.00000
10.72268 2.69344 2.69344 2.69344 0.00000 0.00000 -0.00000
10.92125 2.55149 2.55149 2.55149 0.00000 0.00000 -0.00000
11.11981 2.43778 2.43778 2.43778 0.00000 0.00000 0.00000
11.31838 2.56170 2.56170 2.56170 0.00000 0.00000 -0.00000
11.51695 2.52109 2.52109 2.52109 0.00000 0.00000 -0.00000
11.71552 2.98112 2.98112 2.98112 -0.00000 -0.00000 -0.00000
11.91409 3.29536 3.29536 3.29536 -0.00000 -0.00000 -0.00000
12.11265 2.97171 2.97171 2.97171 -0.00000 0.00000 -0.00000
12.31122 2.61168 2.61168 2.61168 -0.00000 -0.00000 -0.00000
12.50979 2.58688 2.58688 2.58688 -0.00000 -0.00000 -0.00000
12.70836 2.68819 2.68819 2.68819 0.00000 0.00000 -0.00000
12.90693 2.89348 2.89348 2.89348 0.00000 0.00000 -0.00000
13.10549 3.02711 3.02711 3.02711 0.00000 0.00000 0.00000
13.30406 3.49648 3.49648 3.49648 0.00000 -0.00000 0.00000
13.50263 3.34437 3.34437 3.34437 -0.00000 -0.00000 -0.00000
13.70120 3.20595 3.20595 3.20595 -0.00000 -0.00000 -0.00000
13.89977 3.43378 3.43378 3.43378 -0.00000 -0.00000 -0.00000
14.09833 3.60571 3.60571 3.60571 -0.00000 -0.00000 -0.00000
14.29690 3.53792 3.53792 3.53792 0.00000 0.00000 -0.00000
14.49547 2.92045 2.92045 2.92045 0.00000 0.00000 -0.00000
14.69404 2.69666 2.69666 2.69666 -0.00000 0.00000 -0.00000
14.89261 2.60606 2.60606 2.60606 0.00000 -0.00000 0.00000
15.09117 2.41516 2.41516 2.41516 0.00000 0.00000 0.00000
15.28974 1.97362 1.97362 1.97362 0.00000 0.00000 0.00000
15.48831 1.46822 1.46822 1.46822 0.00000 -0.00000 0.00000
15.68688 1.37583 1.37583 1.37583 0.00000 -0.00000 0.00000
15.88545 1.22223 1.22223 1.22223 0.00000 -0.00000 0.00000
16.08402 1.27407 1.27407 1.27407 -0.00000 -0.00000 0.00000
16.28258 1.18018 1.18018 1.18018 -0.00000 0.00000 -0.00000
16.48115 1.10045 1.10045 1.10045 -0.00000 -0.00000 0.00000
16.67972 1.03249 1.03249 1.03249 -0.00000 -0.00000 0.00000
16.87829 1.06619 1.06619 1.06619 -0.00000 -0.00000 0.00000
17.07686 1.13181 1.13181 1.13181 -0.00000 -0.00000 0.00000
17.27542 1.08731 1.08731 1.08731 -0.00000 0.00000 0.00000
17.47399 0.95181 0.95181 0.95181 -0.00000 -0.00000 0.00000
17.67256 0.79128 0.79128 0.79128 -0.00000 -0.00000 0.00000
17.87113 0.66994 0.66994 0.66994 -0.00000 -0.00000 0.00000
18.06970 0.71478 0.71478 0.71478 -0.00000 -0.00000 0.00000
18.26826 0.70388 0.70388 0.70388 -0.00000 -0.00000 0.00000
18.46683 0.64464 0.64464 0.64464 -0.00000 -0.00000 0.00000
18.66540 0.70579 0.70579 0.70579 -0.00000 -0.00000 -0.00000
18.86397 0.65114 0.65114 0.65114 -0.00000 -0.00000 -0.00000
19.06254 0.63740 0.63740 0.63740 0.00000 -0.00000 -0.00000
19.26110 0.62689 0.62689 0.62689 0.00000 0.00000 -0.00000
19.45967 0.64072 0.64072 0.64072 -0.00000 0.00000 -0.00000
19.65824 0.58687 0.58687 0.58687 0.00000 0.00000 0.00000
19.85681 0.57021 0.57021 0.57021 0.00000 0.00000 0.00000
20.05538 0.54395 0.54395 0.54395 0.00000 -0.00000 0.00000
20.25395 0.53856 0.53856 0.53856 -0.00000 -0.00000 0.00000
20.45251 0.53580 0.53580 0.53580 -0.00000 -0.00000 0.00000
20.65108 0.61304 0.61304 0.61304 0.00000 -0.00000 0.00000
20.84965 0.57694 0.57694 0.57694 -0.00000 -0.00000 -0.00000
21.04822 0.56656 0.56656 0.56656 -0.00000 -0.00000 0.00000
21.24679 0.47223 0.47223 0.47223 -0.00000 -0.00000 0.00000
21.44535 0.49512 0.49512 0.49512 0.00000 -0.00000 0.00000
21.64392 0.49727 0.49727 0.49727 0.00000 0.00000 0.00000
21.84249 0.48292 0.48292 0.48292 0.00000 -0.00000 0.00000
22.04106 0.46708 0.46708 0.46708 0.00000 -0.00000 -0.00000
22.23963 0.42720 0.42720 0.42720 0.00000 0.00000 -0.00000
22.43819 0.43328 0.43328 0.43328 -0.00000 0.00000 0.00000
22.63676 0.38209 0.38209 0.38209 0.00000 -0.00000 0.00000
22.83533 0.35536 0.35536 0.35536 -0.00000 -0.00000 0.00000
23.03390 0.33547 0.33547 0.33547 -0.00000 -0.00000 0.00000
23.23247 0.31613 0.31613 0.31613 -0.00000 0.00000 0.00000
23.43103 0.31747 0.31747 0.31747 0.00000 0.00000 -0.00000
23.62960 0.30980 0.30980 0.30980 0.00000 -0.00000 0.00000
23.82817 0.35961 0.35961 0.35961 -0.00000 -0.00000 0.00000
24.02674 0.30653 0.30653 0.30653 -0.00000 -0.00000 -0.00000
24.22531 0.31458 0.31458 0.31458 0.00000 0.00000 -0.00000
24.42388 0.30870 0.30870 0.30870 -0.00000 0.00000 -0.00000
24.62244 0.27245 0.27245 0.27245 -0.00000 -0.00000 0.00000
24.82101 0.24763 0.24763 0.24763 0.00000 0.00000 0.00000
25.01958 0.22609 0.22609 0.22609 0.00000 -0.00000 0.00000
25.21815 0.22535 0.22535 0.22535 0.00000 -0.00000 0.00000
25.41672 0.23556 0.23556 0.23556 -0.00000 -0.00000 0.00000
25.61528 0.22480 0.22480 0.22480 0.00000 -0.00000 0.00000
25.81385 0.20235 0.20235 0.20235 0.00000 0.00000 0.00000
26.01242 0.19060 0.19060 0.19060 0.00000 -0.00000 0.00000
26.21099 0.19387 0.19387 0.19387 0.00000 0.00000 -0.00000
26.40956 0.17864 0.17864 0.17864 0.00000 0.00000 -0.00000
26.60812 0.17819 0.17819 0.17819 -0.00000 -0.00000 -0.00000
26.80669 0.17369 0.17369 0.17369 0.00000 -0.00000 0.00000
27.00526 0.17017 0.17017 0.17017 0.00000 -0.00000 0.00000
27.20383 0.17745 0.17745 0.17745 0.00000 0.00000 0.00000
27.40240 0.18487 0.18487 0.18487 0.00000 -0.00000 0.00000
27.60096 0.17528 0.17528 0.17528 -0.00000 -0.00000 0.00000
27.79953 0.15582 0.15582 0.15582 -0.00000 -0.00000 0.00000
27.99810 0.14057 0.14057 0.14057 -0.00000 -0.00000 0.00000
28.19667 0.14011 0.14011 0.14011 -0.00000 -0.00000 0.00000
28.39524 0.14349 0.14349 0.14349 -0.00000 -0.00000 0.00000
28.59381 0.13885 0.13885 0.13885 -0.00000 0.00000 -0.00000
28.79237 0.12751 0.12751 0.12751 -0.00000 -0.00000 -0.00000
28.99094 0.11898 0.11898 0.11898 -0.00000 -0.00000 0.00000
29.18951 0.11699 0.11699 0.11699 0.00000 -0.00000 -0.00000
29.38808 0.11413 0.11413 0.11413 0.00000 0.00000 -0.00000
29.58665 0.09721 0.09721 0.09721 0.00000 0.00000 -0.00000
29.78521 0.08994 0.08994 0.08994 -0.00000 -0.00000 0.00000
29.98378 0.08929 0.08929 0.08929 0.00000 0.00000 0.00000
30.18235 0.07851 0.07851 0.07851 -0.00000 0.00000 0.00000
30.38092 0.07606 0.07606 0.07606 -0.00000 -0.00000 0.00000
30.57949 0.06769 0.06769 0.06769 0.00000 -0.00000 0.00000
30.77805 0.06204 0.06204 0.06204 -0.00000 0.00000 0.00000
30.97662 0.05773 0.05773 0.05773 -0.00000 0.00000 0.00000
31.17519 0.05318 0.05318 0.05318 -0.00000 -0.00000 -0.00000
31.37376 0.05014 0.05014 0.05014 0.00000 0.00000 -0.00000
31.57233 0.04982 0.04982 0.04982 -0.00000 0.00000 -0.00000
31.77089 0.04901 0.04901 0.04901 -0.00000 0.00000 0.00000
31.96946 0.04117 0.04117 0.04117 -0.00000 -0.00000 0.00000
32.16803 0.03870 0.03870 0.03870 -0.00000 -0.00000 0.00000
32.36660 0.04112 0.04112 0.04112 0.00000 -0.00000 0.00000
32.56517 0.04294 0.04294 0.04294 0.00000 0.00000 0.00000
32.76374 0.03919 0.03919 0.03919 0.00000 0.00000 -0.00000
32.96230 0.03665 0.03665 0.03665 0.00000 0.00000 -0.00000
33.16087 0.03604 0.03604 0.03604 -0.00000 -0.00000 -0.00000
33.35944 0.03744 0.03744 0.03744 -0.00000 -0.00000 0.00000
33.55801 0.03904 0.03904 0.03904 0.00000 -0.00000 -0.00000
33.75658 0.03806 0.03806 0.03806 0.00000 -0.00000 -0.00000
33.95514 0.03320 0.03320 0.03320 0.00000 -0.00000 -0.00000
34.15371 0.03087 0.03087 0.03087 -0.00000 -0.00000 0.00000
34.35228 0.03015 0.03015 0.03015 -0.00000 -0.00000 0.00000
34.55085 0.03072 0.03072 0.03072 0.00000 -0.00000 0.00000
34.74942 0.03030 0.03030 0.03030 -0.00000 -0.00000 -0.00000
34.94798 0.03628 0.03628 0.03628 0.00000 -0.00000 -0.00000
35.14655 0.03243 0.03243 0.03243 -0.00000 -0.00000 0.00000
35.34512 0.03694 0.03694 0.03694 -0.00000 -0.00000 0.00000
35.54369 0.03514 0.03514 0.03514 0.00000 -0.00000 0.00000
35.74226 0.03577 0.03577 0.03577 0.00000 -0.00000 -0.00000
35.94082 0.03184 0.03184 0.03184 0.00000 0.00000 -0.00000
36.13939 0.03536 0.03536 0.03536 0.00000 0.00000 0.00000
36.33796 0.03760 0.03760 0.03760 0.00000 0.00000 0.00000
36.53653 0.02746 0.02746 0.02746 -0.00000 -0.00000 -0.00000
36.73510 0.02605 0.02605 0.02605 0.00000 0.00000 0.00000
36.93366 0.03010 0.03010 0.03010 0.00000 -0.00000 0.00000
37.13223 0.02723 0.02723 0.02723 0.00000 -0.00000 0.00000
37.33080 0.02855 0.02855 0.02855 0.00000 -0.00000 0.00000
37.52937 0.02794 0.02794 0.02794 0.00000 0.00000 0.00000
37.72794 0.02951 0.02951 0.02951 0.00000 0.00000 0.00000
37.92651 0.02797 0.02797 0.02797 -0.00000 0.00000 0.00000
38.12507 0.02691 0.02691 0.02691 -0.00000 -0.00000 0.00000
38.32364 0.02718 0.02718 0.02718 -0.00000 -0.00000 0.00000
38.52221 0.02967 0.02967 0.02967 -0.00000 -0.00000 0.00000
38.72078 0.02856 0.02856 0.02856 -0.00000 -0.00000 0.00000
38.91935 0.02560 0.02560 0.02560 0.00000 -0.00000 0.00000
39.11791 0.02323 0.02323 0.02323 -0.00000 -0.00000 -0.00000
39.31648 0.02461 0.02461 0.02461 0.00000 0.00000 -0.00000
39.51505 0.02374 0.02374 0.02374 0.00000 0.00000 0.00000
39.71362 0.02135 0.02135 0.02135 0.00000 -0.00000 0.00000
39.91219 0.02031 0.02031 0.02031 -0.00000 0.00000 0.00000
40.11075 0.02082 0.02082 0.02082 -0.00000 0.00000 0.00000
40.30932 0.02181 0.02181 0.02181 0.00000 0.00000 0.00000
40.50789 0.01941 0.01941 0.01941 0.00000 0.00000 0.00000
40.70646 0.01911 0.01911 0.01911 0.00000 0.00000 0.00000
40.90503 0.01814 0.01814 0.01814 0.00000 0.00000 0.00000
41.10359 0.01644 0.01644 0.01644 -0.00000 0.00000 0.00000
41.30216 0.01650 0.01650 0.01650 0.00000 0.00000 -0.00000
41.50073 0.01519 0.01519 0.01519 0.00000 0.00000 -0.00000
41.69930 0.01344 0.01344 0.01344 0.00000 0.00000 0.00000
41.89787 0.01284 0.01284 0.01284 0.00000 -0.00000 0.00000
42.09644 0.01305 0.01305 0.01305 0.00000 0.00000 -0.00000
42.29500 0.01137 0.01137 0.01137 -0.00000 0.00000 -0.00000
42.49357 0.01017 0.01017 0.01017 0.00000 0.00000 -0.00000
42.69214 0.00830 0.00830 0.00830 -0.00000 0.00000 -0.00000
42.89071 0.00768 0.00768 0.00768 0.00000 0.00000 -0.00000
43.08928 0.00633 0.00633 0.00633 -0.00000 0.00000 -0.00000
43.28784 0.00517 0.00517 0.00517 0.00000 0.00000 0.00000
43.48641 0.00414 0.00414 0.00414 0.00000 0.00000 0.00000
43.68498 0.00329 0.00329 0.00329 0.00000 0.00000 -0.00000
43.88355 0.00281 0.00281 0.00281 0.00000 0.00000 -0.00000
44.08212 0.00232 0.00232 0.00232 0.00000 0.00000 -0.00000
44.28068 0.00204 0.00204 0.00204 0.00000 0.00000 -0.00000
44.47925 0.00163 0.00163 0.00163 0.00000 0.00000 -0.00000
44.67782 0.00152 0.00152 0.00152 0.00000 0.00000 -0.00000
44.87639 0.00142 0.00142 0.00142 0.00000 0.00000 -0.00000
45.07496 0.00132 0.00132 0.00132 0.00000 0.00000 -0.00000
45.27352 0.00130 0.00130 0.00130 -0.00000 -0.00000 -0.00000
45.47209 0.00126 0.00126 0.00126 0.00000 0.00000 -0.00000
45.67066 0.00123 0.00123 0.00123 0.00000 -0.00000 -0.00000
45.86923 0.00115 0.00115 0.00115 0.00000 -0.00000 -0.00000
46.06780 0.00113 0.00113 0.00113 0.00000 -0.00000 -0.00000
46.26637 0.00111 0.00111 0.00111 0.00000 -0.00000 -0.00000
46.46493 0.00108 0.00108 0.00108 0.00000 -0.00000 -0.00000
46.66350 0.00106 0.00106 0.00106 0.00000 -0.00000 -0.00000
46.86207 0.00105 0.00105 0.00105 0.00000 0.00000 -0.00000
47.06064 0.00101 0.00101 0.00101 0.00000 -0.00000 -0.00000
47.25921 0.00097 0.00097 0.00097 0.00000 -0.00000 -0.00000
47.45777 0.00095 0.00095 0.00095 0.00000 0.00000 -0.00000
47.65634 0.00093 0.00093 0.00093 0.00000 -0.00000 -0.00000
47.85491 0.00088 0.00088 0.00088 0.00000 -0.00000 -0.00000
48.05348 0.00086 0.00086 0.00086 0.00000 -0.00000 -0.00000
48.25205 0.00086 0.00086 0.00086 0.00000 -0.00000 -0.00000
48.45061 0.00084 0.00084 0.00084 0.00000 -0.00000 -0.00000
48.64918 0.00081 0.00081 0.00081 0.00000 -0.00000 -0.00000
48.84775 0.00077 0.00077 0.00077 0.00000 0.00000 -0.00000
49.04632 0.00076 0.00076 0.00076 0.00000 0.00000 -0.00000
49.24489 0.00074 0.00074 0.00074 0.00000 0.00000 -0.00000
49.44345 0.00071 0.00071 0.00071 0.00000 -0.00000 -0.00000
49.64202 0.00068 0.00068 0.00068 0.00000 -0.00000 -0.00000
49.84059 0.00066 0.00066 0.00066 0.00000 -0.00000 -0.00000
50.03916 0.00065 0.00065 0.00065 0.00000 -0.00000 -0.00000
50.23773 0.00064 0.00064 0.00064 0.00000 -0.00000 -0.00000
50.43630 0.00063 0.00063 0.00063 0.00000 -0.00000 -0.00000
50.63486 0.00062 0.00062 0.00062 0.00000 -0.00000 -0.00000
50.83343 0.00061 0.00061 0.00061 0.00000 -0.00000 -0.00000
51.03200 0.00060 0.00060 0.00060 0.00000 -0.00000 -0.00000
51.23057 0.00059 0.00059 0.00059 0.00000 -0.00000 -0.00000
51.42914 0.00058 0.00058 0.00058 0.00000 -0.00000 -0.00000
51.62770 0.00057 0.00057 0.00057 0.00000 -0.00000 -0.00000
51.82627 0.00056 0.00056 0.00056 0.00000 -0.00000 -0.00000
52.02484 0.00055 0.00055 0.00055 0.00000 -0.00000 -0.00000
52.22341 0.00055 0.00055 0.00055 0.00000 -0.00000 -0.00000
52.42198 0.00054 0.00054 0.00054 0.00000 -0.00000 -0.00000
52.62054 0.00053 0.00053 0.00053 0.00000 -0.00000 -0.00000
52.81911 0.00052 0.00052 0.00052 0.00000 -0.00000 0.00000
53.01768 0.00052 0.00052 0.00052 0.00000 -0.00000 0.00000
53.21625 0.00051 0.00051 0.00051 0.00000 -0.00000 0.00000
53.41482 0.00050 0.00050 0.00050 0.00000 -0.00000 0.00000
53.61338 0.00049 0.00049 0.00049 0.00000 -0.00000 0.00000
53.81195 0.00049 0.00049 0.00049 0.00000 -0.00000 0.00000
54.01052 0.00048 0.00048 0.00048 0.00000 -0.00000 0.00000
54.20909 0.00047 0.00047 0.00047 0.00000 -0.00000 0.00000
54.40766 0.00047 0.00047 0.00047 0.00000 -0.00000 0.00000
54.60623 0.00046 0.00046 0.00046 0.00000 -0.00000 0.00000
54.80479 0.00046 0.00046 0.00046 0.00000 -0.00000 0.00000
55.00336 0.00045 0.00045 0.00045 0.00000 -0.00000 0.00000
55.20193 0.00044 0.00044 0.00044 0.00000 -0.00000 0.00000
55.40050 0.00044 0.00044 0.00044 0.00000 -0.00000 0.00000
55.59907 0.00043 0.00043 0.00043 0.00000 -0.00000 0.00000
55.79763 0.00043 0.00043 0.00043 0.00000 -0.00000 0.00000
55.99620 0.00042 0.00042 0.00042 0.00000 -0.00000 0.00000
56.19477 0.00042 0.00042 0.00042 0.00000 -0.00000 0.00000
56.39334 0.00041 0.00041 0.00041 0.00000 -0.00000 0.00000
56.59191 0.00041 0.00041 0.00041 0.00000 -0.00000 0.00000
56.79047 0.00040 0.00040 0.00040 0.00000 -0.00000 0.00000
56.98904 0.00040 0.00040 0.00040 0.00000 -0.00000 0.00000
57.18761 0.00039 0.00039 0.00039 0.00000 -0.00000 0.00000
57.38618 0.00039 0.00039 0.00039 0.00000 -0.00000 0.00000
57.58475 0.00038 0.00038 0.00038 0.00000 -0.00000 0.00000
57.78331 0.00038 0.00038 0.00038 0.00000 -0.00000 0.00000
57.98188 0.00037 0.00037 0.00037 0.00000 -0.00000 0.00000
58.18045 0.00037 0.00037 0.00037 0.00000 -0.00000 0.00000
58.37902 0.00036 0.00036 0.00036 0.00000 -0.00000 0.00000
58.57759 0.00036 0.00036 0.00036 0.00000 -0.00000 0.00000
58.77615 0.00036 0.00036 0.00036 0.00000 -0.00000 0.00000
58.97472 0.00035 0.00035 0.00035 0.00000 -0.00000 0.00000
59.17329 0.00035 0.00035 0.00035 0.00000 -0.00000 0.00000
59.37186 0.00034 0.00034 0.00034 0.00000 -0.00000 0.00000
frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 4.00726 4.00726 4.00726 0.00000 0.00000 -0.00000
0.19857 4.01198 4.01198 4.01198 0.00000 0.00000 -0.00000
0.39714 4.02649 4.02649 4.02649 0.00000 0.00000 -0.00000
0.59570 4.05187 4.05187 4.05187 0.00000 0.00000 -0.00000
0.79427 4.09047 4.09047 4.09047 0.00000 0.00000 -0.00000
0.99284 4.14734 4.14734 4.14734 0.00000 0.00000 -0.00000
1.19141 4.23517 4.23517 4.23517 0.00000 0.00000 -0.00000
1.38998 4.35456 4.35456 4.35456 0.00000 0.00000 -0.00000
1.58854 4.19429 4.19429 4.19429 0.00000 0.00000 -0.00000
1.78711 4.39263 4.39263 4.39263 0.00000 0.00000 -0.00000
1.98568 4.60089 4.60089 4.60089 0.00000 0.00000 -0.00000
2.18425 4.93378 4.93378 4.93378 0.00000 0.00000 -0.00000
2.38282 4.60542 4.60542 4.60542 -0.00000 0.00000 0.00000
2.58139 4.63573 4.63573 4.63573 -0.00000 0.00000 0.00000
2.77995 4.68701 4.68701 4.68701 0.00000 0.00000 -0.00000
2.97852 5.02124 5.02124 5.02124 0.00000 0.00000 -0.00000
3.17709 4.67826 4.67826 4.67826 0.00000 0.00000 -0.00000
3.37566 3.32639 3.32639 3.32639 -0.00000 -0.00000 0.00000
3.57423 4.19183 4.19183 4.19183 -0.00000 -0.00000 0.00000
3.77279 2.59477 2.59477 2.59477 -0.00000 -0.00000 0.00000
3.97136 3.24426 3.24426 3.24426 -0.00000 -0.00000 0.00000
4.16993 3.77362 3.77362 3.77362 -0.00000 -0.00000 0.00000
4.36850 3.96154 3.96154 3.96154 -0.00000 -0.00000 0.00000
4.56707 4.33769 4.33769 4.33769 -0.00000 -0.00000 0.00000
4.76563 4.36800 4.36800 4.36800 -0.00000 -0.00000 0.00000
4.96420 4.57331 4.57331 4.57331 -0.00000 0.00000 -0.00000
5.16277 3.57159 3.57159 3.57159 -0.00000 -0.00000 -0.00000
5.36134 3.50616 3.50616 3.50616 0.00000 -0.00000 0.00000
5.55991 3.73330 3.73330 3.73330 0.00000 0.00000 0.00000
5.75847 3.70502 3.70502 3.70502 0.00000 0.00000 -0.00000
5.95704 3.84705 3.84705 3.84705 0.00000 0.00000 -0.00000
6.15561 3.62266 3.62266 3.62266 0.00000 0.00000 -0.00000
6.35418 3.77812 3.77812 3.77812 -0.00000 0.00000 0.00000
6.55275 4.03956 4.03956 4.03956 0.00000 0.00000 0.00000
6.75132 3.54869 3.54869 3.54869 0.00000 -0.00000 0.00000
6.94988 3.46620 3.46620 3.46620 -0.00000 -0.00000 0.00000
7.14845 3.32979 3.32979 3.32979 -0.00000 -0.00000 0.00000
7.34702 3.63531 3.63531 3.63531 -0.00000 0.00000 0.00000
7.54559 3.77598 3.77598 3.77598 0.00000 0.00000 -0.00000
7.74416 3.91378 3.91378 3.91378 0.00000 0.00000 -0.00000
7.94272 3.53710 3.53710 3.53710 -0.00000 -0.00000 -0.00000
8.14129 2.71836 2.71836 2.71836 0.00000 -0.00000 0.00000
8.33986 2.81559 2.81559 2.81559 0.00000 -0.00000 0.00000
8.53843 3.01231 3.01231 3.01231 -0.00000 0.00000 0.00000
8.73700 2.46013 2.46013 2.46013 -0.00000 -0.00000 0.00000
8.93556 1.97784 1.97784 1.97784 -0.00000 -0.00000 0.00000
9.13413 1.60095 1.60095 1.60095 0.00000 -0.00000 -0.00000
9.33270 1.38050 1.38050 1.38050 0.00000 0.00000 -0.00000
9.53127 1.23086 1.23086 1.23086 0.00000 -0.00000 -0.00000
9.72984 1.42465 1.42465 1.42465 0.00000 -0.00000 -0.00000
9.92840 1.48035 1.48035 1.48035 0.00000 -0.00000 -0.00000
10.12697 1.28108 1.28108 1.28108 -0.00000 -0.00000 -0.00000
10.32554 1.39512 1.39512 1.39512 -0.00000 -0.00000 -0.00000
10.52411 1.44696 1.44696 1.44696 0.00000 -0.00000 -0.00000
10.72268 1.33855 1.33855 1.33855 -0.00000 -0.00000 -0.00000
10.92125 1.26514 1.26514 1.26514 -0.00000 -0.00000 -0.00000
11.11981 1.46567 1.46567 1.46567 -0.00000 -0.00000 -0.00000
11.31838 1.48431 1.48431 1.48431 -0.00000 -0.00000 -0.00000
11.51695 1.69871 1.69871 1.69871 -0.00000 -0.00000 -0.00000
11.71552 1.72559 1.72559 1.72559 -0.00000 -0.00000 -0.00000
11.91409 1.25365 1.25365 1.25365 -0.00000 -0.00000 -0.00000
12.11265 0.86437 0.86437 0.86437 0.00000 0.00000 -0.00000
12.31122 0.97121 0.97121 0.97121 -0.00000 -0.00000 0.00000
12.50979 1.17213 1.17213 1.17213 0.00000 0.00000 0.00000
12.70836 1.27726 1.27726 1.27726 0.00000 0.00000 0.00000
12.90693 1.29001 1.29001 1.29001 0.00000 -0.00000 0.00000
13.10549 1.19025 1.19025 1.19025 -0.00000 -0.00000 0.00000
13.30406 1.02618 1.02618 1.02618 -0.00000 -0.00000 -0.00000
13.50263 0.64568 0.64568 0.64568 -0.00000 -0.00000 -0.00000
13.70120 0.48038 0.48038 0.48038 -0.00000 -0.00000 -0.00000
13.89977 0.53746 0.53746 0.53746 -0.00000 0.00000 -0.00000
14.09833 -0.00017 -0.00017 -0.00017 0.00000 0.00000 0.00000
14.29690 -0.62801 -0.62801 -0.62801 0.00000 0.00000 0.00000
14.49547 -0.80144 -0.80144 -0.80144 0.00000 -0.00000 0.00000
14.69404 -0.89588 -0.89588 -0.89588 -0.00000 -0.00000 0.00000
14.89261 -0.86569 -0.86569 -0.86569 0.00000 -0.00000 0.00000
15.09117 -1.14895 -1.14895 -1.14895 0.00000 0.00000 0.00000
15.28974 -1.27611 -1.27611 -1.27611 -0.00000 -0.00000 -0.00000
15.48831 -1.10742 -1.10742 -1.10742 -0.00000 -0.00000 -0.00000
15.68688 -0.90388 -0.90388 -0.90388 -0.00000 -0.00000 -0.00000
15.88545 -0.69662 -0.69662 -0.69662 -0.00000 -0.00000 -0.00000
16.08402 -0.60902 -0.60902 -0.60902 -0.00000 -0.00000 -0.00000
16.28258 -0.53501 -0.53501 -0.53501 -0.00000 -0.00000 -0.00000
16.48115 -0.53490 -0.53490 -0.53490 -0.00000 -0.00000 -0.00000
16.67972 -0.36256 -0.36256 -0.36256 -0.00000 -0.00000 0.00000
16.87829 -0.30565 -0.30565 -0.30565 -0.00000 -0.00000 -0.00000
17.07686 -0.32699 -0.32699 -0.32699 0.00000 0.00000 -0.00000
17.27542 -0.43301 -0.43301 -0.43301 0.00000 0.00000 -0.00000
17.47399 -0.46584 -0.46584 -0.46584 -0.00000 -0.00000 -0.00000
17.67256 -0.43525 -0.43525 -0.43525 0.00000 0.00000 -0.00000
17.87113 -0.29919 -0.29919 -0.29919 -0.00000 -0.00000 -0.00000
18.06970 -0.17317 -0.17317 -0.17317 0.00000 -0.00000 -0.00000
18.26826 -0.18238 -0.18238 -0.18238 -0.00000 0.00000 -0.00000
18.46683 -0.09184 -0.09184 -0.09184 -0.00000 0.00000 -0.00000
18.66540 -0.05591 -0.05591 -0.05591 0.00000 0.00000 -0.00000
18.86397 -0.07615 -0.07615 -0.07615 0.00000 0.00000 -0.00000
19.06254 -0.00683 -0.00683 -0.00683 0.00000 0.00000 -0.00000
19.26110 -0.01341 -0.01341 -0.01341 0.00000 0.00000 -0.00000
19.45967 0.02784 0.02784 0.02784 0.00000 0.00000 -0.00000
19.65824 -0.01381 -0.01381 -0.01381 0.00000 0.00000 -0.00000
19.85681 0.05343 0.05343 0.05343 -0.00000 -0.00000 -0.00000
20.05538 0.07704 0.07704 0.07704 -0.00000 -0.00000 0.00000
20.25395 0.11700 0.11700 0.11700 -0.00000 0.00000 -0.00000
20.45251 0.15391 0.15391 0.15391 0.00000 -0.00000 -0.00000
20.65108 0.14277 0.14277 0.14277 -0.00000 -0.00000 -0.00000
20.84965 0.12163 0.12163 0.12163 -0.00000 -0.00000 -0.00000
21.04822 0.08104 0.08104 0.08104 0.00000 -0.00000 -0.00000
21.24679 0.10557 0.10557 0.10557 0.00000 0.00000 -0.00000
21.44535 0.14988 0.14988 0.14988 0.00000 0.00000 -0.00000
21.64392 0.15101 0.15101 0.15101 -0.00000 0.00000 -0.00000
21.84249 0.15715 0.15715 0.15715 -0.00000 0.00000 -0.00000
22.04106 0.14289 0.14289 0.14289 -0.00000 0.00000 -0.00000
22.23963 0.14877 0.14877 0.14877 -0.00000 0.00000 -0.00000
22.43819 0.15497 0.15497 0.15497 -0.00000 -0.00000 0.00000
22.63676 0.15414 0.15414 0.15414 -0.00000 -0.00000 0.00000
22.83533 0.17895 0.17895 0.17895 0.00000 0.00000 -0.00000
23.03390 0.20412 0.20412 0.20412 0.00000 0.00000 -0.00000
23.23247 0.22909 0.22909 0.22909 0.00000 0.00000 -0.00000
23.43103 0.24948 0.24948 0.24948 -0.00000 -0.00000 -0.00000
23.62960 0.29057 0.29057 0.29057 -0.00000 -0.00000 0.00000
23.82817 0.28767 0.28767 0.28767 -0.00000 0.00000 -0.00000
24.02674 0.26701 0.26701 0.26701 0.00000 0.00000 -0.00000
24.22531 0.28311 0.28311 0.28311 -0.00000 0.00000 -0.00000
24.42388 0.26846 0.26846 0.26846 -0.00000 0.00000 -0.00000
24.62244 0.27465 0.27465 0.27465 0.00000 0.00000 -0.00000
24.82101 0.28349 0.28349 0.28349 0.00000 0.00000 -0.00000
25.01958 0.31183 0.31183 0.31183 -0.00000 -0.00000 -0.00000
25.21815 0.34128 0.34128 0.34128 0.00000 0.00000 -0.00000
25.41672 0.34441 0.34441 0.34441 -0.00000 0.00000 -0.00000
25.61528 0.34634 0.34634 0.34634 0.00000 0.00000 -0.00000
25.81385 0.34437 0.34437 0.34437 -0.00000 0.00000 -0.00000
26.01242 0.37489 0.37489 0.37489 0.00000 0.00000 -0.00000
26.21099 0.38272 0.38272 0.38272 -0.00000 0.00000 -0.00000
26.40956 0.39268 0.39268 0.39268 -0.00000 0.00000 -0.00000
26.60812 0.40965 0.40965 0.40965 -0.00000 -0.00000 0.00000
26.80669 0.41760 0.41760 0.41760 0.00000 -0.00000 -0.00000
27.00526 0.43748 0.43748 0.43748 0.00000 0.00000 -0.00000
27.20383 0.44278 0.44278 0.44278 -0.00000 0.00000 -0.00000
27.40240 0.44539 0.44539 0.44539 -0.00000 0.00000 -0.00000
27.60096 0.43248 0.43248 0.43248 -0.00000 0.00000 -0.00000
27.79953 0.43368 0.43368 0.43368 -0.00000 0.00000 -0.00000
27.99810 0.45212 0.45212 0.45212 -0.00000 0.00000 -0.00000
28.19667 0.46154 0.46154 0.46154 -0.00000 0.00000 -0.00000
28.39524 0.47535 0.47535 0.47535 0.00000 0.00000 -0.00000
28.59381 0.46875 0.46875 0.46875 -0.00000 0.00000 -0.00000
28.79237 0.47401 0.47401 0.47401 -0.00000 -0.00000 -0.00000
28.99094 0.48345 0.48345 0.48345 0.00000 0.00000 -0.00000
29.18951 0.49287 0.49287 0.49287 0.00000 0.00000 -0.00000
29.38808 0.49102 0.49102 0.49102 -0.00000 0.00000 -0.00000
29.58665 0.49510 0.49510 0.49510 -0.00000 0.00000 -0.00000
29.78521 0.50941 0.50941 0.50941 -0.00000 0.00000 -0.00000
29.98378 0.51877 0.51877 0.51877 -0.00000 0.00000 -0.00000
30.18235 0.52056 0.52056 0.52056 -0.00000 0.00000 -0.00000
30.38092 0.53165 0.53165 0.53165 -0.00000 0.00000 -0.00000
30.57949 0.53836 0.53836 0.53836 -0.00000 0.00000 -0.00000
30.77805 0.54944 0.54944 0.54944 -0.00000 0.00000 -0.00000
30.97662 0.55509 0.55509 0.55509 -0.00000 0.00000 -0.00000
31.17519 0.56799 0.56799 0.56799 -0.00000 0.00000 -0.00000
31.37376 0.57766 0.57766 0.57766 -0.00000 0.00000 -0.00000
31.57233 0.58682 0.58682 0.58682 -0.00000 0.00000 -0.00000
31.77089 0.58983 0.58983 0.58983 -0.00000 0.00000 -0.00000
31.96946 0.59686 0.59686 0.59686 -0.00000 0.00000 -0.00000
32.16803 0.61062 0.61062 0.61062 0.00000 0.00000 -0.00000
32.36660 0.62014 0.62014 0.62014 0.00000 0.00000 -0.00000
32.56517 0.62390 0.62390 0.62390 -0.00000 0.00000 -0.00000
32.76374 0.62804 0.62804 0.62804 -0.00000 0.00000 -0.00000
32.96230 0.63522 0.63522 0.63522 -0.00000 -0.00000 -0.00000
33.16087 0.64456 0.64456 0.64456 -0.00000 0.00000 -0.00000
33.35944 0.65015 0.65015 0.65015 -0.00000 0.00000 -0.00000
33.55801 0.65508 0.65508 0.65508 0.00000 0.00000 -0.00000
33.75658 0.65816 0.65816 0.65816 -0.00000 0.00000 -0.00000
33.95514 0.65939 0.65939 0.65939 -0.00000 0.00000 -0.00000
34.15371 0.66881 0.66881 0.66881 -0.00000 0.00000 -0.00000
34.35228 0.67591 0.67591 0.67591 -0.00000 0.00000 -0.00000
34.55085 0.68197 0.68197 0.68197 -0.00000 0.00000 -0.00000
34.74942 0.68940 0.68940 0.68940 -0.00000 0.00000 -0.00000
34.94798 0.69429 0.69429 0.69429 -0.00000 0.00000 -0.00000
35.14655 0.69404 0.69404 0.69404 -0.00000 0.00000 -0.00000
35.34512 0.70214 0.70214 0.70214 0.00000 0.00000 -0.00000
35.54369 0.70050 0.70050 0.70050 0.00000 0.00000 -0.00000
35.74226 0.70388 0.70388 0.70388 0.00000 0.00000 -0.00000
35.94082 0.70981 0.70981 0.70981 -0.00000 0.00000 -0.00000
36.13939 0.71203 0.71203 0.71203 -0.00000 0.00000 -0.00000
36.33796 0.71096 0.71096 0.71096 -0.00000 0.00000 -0.00000
36.53653 0.71134 0.71134 0.71134 -0.00000 0.00000 -0.00000
36.73510 0.72195 0.72195 0.72195 -0.00000 0.00000 -0.00000
36.93366 0.72514 0.72514 0.72514 -0.00000 0.00000 -0.00000
37.13223 0.72801 0.72801 0.72801 -0.00000 0.00000 -0.00000
37.33080 0.73184 0.73184 0.73184 -0.00000 0.00000 -0.00000
37.52937 0.73558 0.73558 0.73558 -0.00000 0.00000 -0.00000
37.72794 0.73658 0.73658 0.73658 -0.00000 0.00000 -0.00000
37.92651 0.73934 0.73934 0.73934 -0.00000 -0.00000 -0.00000
38.12507 0.74371 0.74371 0.74371 -0.00000 -0.00000 -0.00000
38.32364 0.74561 0.74561 0.74561 -0.00000 -0.00000 -0.00000
38.52221 0.74867 0.74867 0.74867 -0.00000 0.00000 -0.00000
38.72078 0.74782 0.74782 0.74782 -0.00000 0.00000 -0.00000
38.91935 0.74887 0.74887 0.74887 0.00000 0.00000 -0.00000
39.11791 0.75395 0.75395 0.75395 -0.00000 0.00000 -0.00000
39.31648 0.75563 0.75563 0.75563 0.00000 0.00000 -0.00000
39.51505 0.75751 0.75751 0.75751 -0.00000 0.00000 -0.00000
39.71362 0.75991 0.75991 0.75991 -0.00000 0.00000 -0.00000
39.91219 0.76347 0.76347 0.76347 -0.00000 0.00000 -0.00000
40.11075 0.76685 0.76685 0.76685 -0.00000 0.00000 -0.00000
40.30932 0.76717 0.76717 0.76717 0.00000 0.00000 -0.00000
40.50789 0.76933 0.76933 0.76933 -0.00000 0.00000 -0.00000
40.70646 0.77103 0.77103 0.77103 -0.00000 0.00000 -0.00000
40.90503 0.77328 0.77328 0.77328 -0.00000 0.00000 -0.00000
41.10359 0.77608 0.77608 0.77608 -0.00000 0.00000 -0.00000
41.30216 0.77729 0.77729 0.77729 -0.00000 -0.00000 -0.00000
41.50073 0.77913 0.77913 0.77913 -0.00000 -0.00000 -0.00000
41.69930 0.78187 0.78187 0.78187 -0.00000 0.00000 -0.00000
41.89787 0.78431 0.78431 0.78431 -0.00000 0.00000 -0.00000
42.09644 0.78683 0.78683 0.78683 -0.00000 0.00000 -0.00000
42.29500 0.78726 0.78726 0.78726 -0.00000 0.00000 -0.00000
42.49357 0.78938 0.78938 0.78938 -0.00000 0.00000 -0.00000
42.69214 0.79175 0.79175 0.79175 -0.00000 0.00000 -0.00000
42.89071 0.79433 0.79433 0.79433 -0.00000 0.00000 -0.00000
43.08928 0.79704 0.79704 0.79704 -0.00000 0.00000 -0.00000
43.28784 0.79925 0.79925 0.79925 -0.00000 0.00000 -0.00000
43.48641 0.80188 0.80188 0.80188 -0.00000 0.00000 -0.00000
43.68498 0.80485 0.80485 0.80485 -0.00000 0.00000 -0.00000
43.88355 0.80741 0.80741 0.80741 -0.00000 0.00000 -0.00000
44.08212 0.81017 0.81017 0.81017 -0.00000 0.00000 -0.00000
44.28068 0.81267 0.81267 0.81267 -0.00000 0.00000 -0.00000
44.47925 0.81517 0.81517 0.81517 -0.00000 0.00000 -0.00000
44.67782 0.81770 0.81770 0.81770 -0.00000 0.00000 -0.00000
44.87639 0.81996 0.81996 0.81996 -0.00000 0.00000 -0.00000
45.07496 0.82223 0.82223 0.82223 -0.00000 0.00000 -0.00000
45.27352 0.82437 0.82437 0.82437 -0.00000 0.00000 -0.00000
45.47209 0.82642 0.82642 0.82642 -0.00000 0.00000 -0.00000
45.67066 0.82838 0.82838 0.82838 -0.00000 0.00000 -0.00000
45.86923 0.83035 0.83035 0.83035 -0.00000 0.00000 -0.00000
46.06780 0.83226 0.83226 0.83226 -0.00000 0.00000 -0.00000
46.26637 0.83411 0.83411 0.83411 -0.00000 0.00000 -0.00000
46.46493 0.83591 0.83591 0.83591 -0.00000 0.00000 -0.00000
46.66350 0.83768 0.83768 0.83768 -0.00000 0.00000 -0.00000
46.86207 0.83939 0.83939 0.83939 -0.00000 0.00000 -0.00000
47.06064 0.84104 0.84104 0.84104 -0.00000 0.00000 -0.00000
47.25921 0.84271 0.84271 0.84271 -0.00000 0.00000 -0.00000
47.45777 0.84433 0.84433 0.84433 -0.00000 0.00000 -0.00000
47.65634 0.84590 0.84590 0.84590 -0.00000 0.00000 -0.00000
47.85491 0.84746 0.84746 0.84746 -0.00000 0.00000 -0.00000
48.05348 0.84901 0.84901 0.84901 -0.00000 0.00000 -0.00000
48.25205 0.85051 0.85051 0.85051 -0.00000 0.00000 -0.00000
48.45061 0.85197 0.85197 0.85197 -0.00000 0.00000 -0.00000
48.64918 0.85340 0.85340 0.85340 -0.00000 0.00000 -0.00000
48.84775 0.85484 0.85484 0.85484 -0.00000 0.00000 -0.00000
49.04632 0.85623 0.85623 0.85623 -0.00000 0.00000 -0.00000
49.24489 0.85761 0.85761 0.85761 -0.00000 0.00000 -0.00000
49.44345 0.85896 0.85896 0.85896 -0.00000 0.00000 -0.00000
49.64202 0.86030 0.86030 0.86030 -0.00000 0.00000 -0.00000
49.84059 0.86163 0.86163 0.86163 -0.00000 0.00000 -0.00000
50.03916 0.86292 0.86292 0.86292 -0.00000 0.00000 -0.00000
50.23773 0.86420 0.86420 0.86420 -0.00000 0.00000 -0.00000
50.43630 0.86545 0.86545 0.86545 -0.00000 0.00000 -0.00000
50.63486 0.86669 0.86669 0.86669 -0.00000 0.00000 -0.00000
50.83343 0.86790 0.86790 0.86790 -0.00000 0.00000 -0.00000
51.03200 0.86909 0.86909 0.86909 -0.00000 0.00000 -0.00000
51.23057 0.87027 0.87027 0.87027 -0.00000 0.00000 -0.00000
51.42914 0.87143 0.87143 0.87143 -0.00000 0.00000 -0.00000
51.62770 0.87257 0.87257 0.87257 -0.00000 0.00000 -0.00000
51.82627 0.87369 0.87369 0.87369 -0.00000 0.00000 -0.00000
52.02484 0.87480 0.87480 0.87480 -0.00000 0.00000 -0.00000
52.22341 0.87589 0.87589 0.87589 -0.00000 0.00000 -0.00000
52.42198 0.87697 0.87697 0.87697 -0.00000 0.00000 -0.00000
52.62054 0.87803 0.87803 0.87803 -0.00000 0.00000 -0.00000
52.81911 0.87907 0.87907 0.87907 -0.00000 0.00000 -0.00000
53.01768 0.88010 0.88010 0.88010 -0.00000 0.00000 -0.00000
53.21625 0.88112 0.88112 0.88112 -0.00000 0.00000 -0.00000
53.41482 0.88212 0.88212 0.88212 -0.00000 0.00000 -0.00000
53.61338 0.88311 0.88311 0.88311 -0.00000 0.00000 -0.00000
53.81195 0.88408 0.88408 0.88408 -0.00000 0.00000 -0.00000
54.01052 0.88504 0.88504 0.88504 -0.00000 0.00000 -0.00000
54.20909 0.88599 0.88599 0.88599 -0.00000 0.00000 -0.00000
54.40766 0.88693 0.88693 0.88693 -0.00000 0.00000 -0.00000
54.60623 0.88785 0.88785 0.88785 -0.00000 0.00000 -0.00000
54.80479 0.88876 0.88876 0.88876 -0.00000 0.00000 -0.00000
55.00336 0.88966 0.88966 0.88966 -0.00000 0.00000 -0.00000
55.20193 0.89055 0.89055 0.89055 -0.00000 0.00000 -0.00000
55.40050 0.89143 0.89143 0.89143 -0.00000 0.00000 -0.00000
55.59907 0.89229 0.89229 0.89229 -0.00000 0.00000 -0.00000
55.79763 0.89315 0.89315 0.89315 -0.00000 0.00000 -0.00000
55.99620 0.89399 0.89399 0.89399 -0.00000 0.00000 -0.00000
56.19477 0.89483 0.89483 0.89483 -0.00000 0.00000 -0.00000
56.39334 0.89565 0.89565 0.89565 -0.00000 0.00000 -0.00000
56.59191 0.89646 0.89646 0.89646 -0.00000 0.00000 -0.00000
56.79047 0.89726 0.89726 0.89726 -0.00000 0.00000 -0.00000
56.98904 0.89805 0.89805 0.89805 -0.00000 0.00000 -0.00000
57.18761 0.89884 0.89884 0.89884 -0.00000 0.00000 -0.00000
57.38618 0.89961 0.89961 0.89961 -0.00000 0.00000 -0.00000
57.58475 0.90037 0.90037 0.90037 -0.00000 0.00000 -0.00000
57.78331 0.90113 0.90113 0.90113 -0.00000 0.00000 -0.00000
57.98188 0.90188 0.90188 0.90188 -0.00000 0.00000 -0.00000
58.18045 0.90261 0.90261 0.90261 -0.00000 0.00000 -0.00000
58.37902 0.90334 0.90334 0.90334 -0.00000 0.00000 -0.00000
58.57759 0.90406 0.90406 0.90406 -0.00000 0.00000 -0.00000
58.77615 0.90477 0.90477 0.90477 -0.00000 0.00000 -0.00000
58.97472 0.90547 0.90547 0.90547 -0.00000 0.00000 -0.00000
59.17329 0.90617 0.90617 0.90617 -0.00000 0.00000 -0.00000
59.37186 0.90686 0.90686 0.90686 -0.00000 0.00000 -0.00000
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 30.28605 30.28605 30.28605 -0.00000 -0.00000 -0.00000
0.19857 3.03809 3.03809 3.03809 -0.00000 -0.00000 -0.00000
0.39714 1.53392 1.53392 1.53392 -0.00000 -0.00000 -0.00000
0.59570 1.04047 1.04047 1.04047 -0.00000 -0.00000 -0.00000
0.79427 0.80187 0.80187 0.80187 -0.00000 -0.00000 -0.00000
0.99284 0.66988 0.66988 0.66988 -0.00000 0.00000 -0.00000
1.19141 0.60678 0.60678 0.60678 -0.00000 0.00000 -0.00000
1.38998 0.68471 0.68471 0.68471 0.00000 0.00000 -0.00000
1.58854 0.61074 0.61074 0.61074 0.00000 0.00000 -0.00000
1.78711 0.52213 0.52213 0.52213 -0.00000 -0.00000 -0.00000
1.98568 0.58028 0.58028 0.58028 -0.00000 -0.00000 -0.00000
2.18425 0.89986 0.89986 0.89986 -0.00000 -0.00000 -0.00000
2.38282 1.09738 1.09738 1.09738 -0.00000 -0.00000 -0.00000
2.58139 1.37013 1.37013 1.37013 -0.00000 -0.00000 0.00000
2.77995 1.20130 1.20130 1.20130 -0.00000 -0.00000 0.00000
2.97852 1.62294 1.62294 1.62294 0.00000 0.00000 -0.00000
3.17709 2.93742 2.93742 2.93742 0.00000 0.00000 -0.00000
3.37566 1.77059 1.77059 1.77059 0.00000 0.00000 -0.00000
3.57423 2.15837 2.15837 2.15837 -0.00000 0.00000 -0.00000
3.77279 1.89508 1.89508 1.89508 -0.00000 0.00000 -0.00000
3.97136 0.87870 0.87870 0.87870 0.00000 0.00000 -0.00000
4.16993 0.96765 0.96765 0.96765 -0.00000 0.00000 -0.00000
4.36850 1.11483 1.11483 1.11483 -0.00000 0.00000 -0.00000
4.56707 1.28160 1.28160 1.28160 0.00000 -0.00000 -0.00000
4.76563 1.46493 1.46493 1.46493 0.00000 -0.00000 -0.00000
4.96420 2.28036 2.28036 2.28036 -0.00000 -0.00000 0.00000
5.16277 2.46338 2.46338 2.46338 -0.00000 -0.00000 -0.00000
5.36134 2.07497 2.07497 2.07497 -0.00000 -0.00000 -0.00000
5.55991 1.76936 1.76936 1.76936 -0.00000 -0.00000 0.00000
5.75847 1.86924 1.86924 1.86924 -0.00000 -0.00000 0.00000
5.95704 2.02879 2.02879 2.02879 -0.00000 -0.00000 0.00000
6.15561 2.21558 2.21558 2.21558 0.00000 0.00000 0.00000
6.35418 1.98297 1.98297 1.98297 0.00000 0.00000 0.00000
6.55275 2.49281 2.49281 2.49281 -0.00000 -0.00000 0.00000
6.75132 2.70805 2.70805 2.70805 -0.00000 -0.00000 0.00000
6.94988 2.58286 2.58286 2.58286 -0.00000 0.00000 0.00000
7.14845 2.50394 2.50394 2.50394 0.00000 0.00000 -0.00000
7.34702 2.42330 2.42330 2.42330 -0.00000 0.00000 -0.00000
7.54559 2.79345 2.79345 2.79345 -0.00000 -0.00000 -0.00000
7.74416 3.08060 3.08060 3.08060 -0.00000 0.00000 -0.00000
7.94272 3.70985 3.70985 3.70985 -0.00000 0.00000 -0.00000
8.14129 3.81559 3.81559 3.81559 -0.00000 -0.00000 -0.00000
8.33986 3.36569 3.36569 3.36569 0.00000 0.00000 -0.00000
8.53843 3.65002 3.65002 3.65002 -0.00000 -0.00000 0.00000
8.73700 3.97679 3.97679 3.97679 0.00000 -0.00000 0.00000
8.93556 3.97375 3.97375 3.97375 -0.00000 -0.00000 0.00000
9.13413 3.70729 3.70729 3.70729 -0.00000 -0.00000 0.00000
9.33270 3.46563 3.46563 3.46563 -0.00000 -0.00000 -0.00000
9.53127 3.05086 3.05086 3.05086 -0.00000 -0.00000 0.00000
9.72984 2.89332 2.89332 2.89332 -0.00000 0.00000 0.00000
9.92840 2.84460 2.84460 2.84460 0.00000 0.00000 -0.00000
10.12697 2.87506 2.87506 2.87506 0.00000 0.00000 -0.00000
10.32554 2.68118 2.68118 2.68118 -0.00000 -0.00000 0.00000
10.52411 2.70447 2.70447 2.70447 -0.00000 -0.00000 0.00000
10.72268 2.69949 2.69949 2.69949 0.00000 0.00000 -0.00000
10.92125 2.55588 2.55588 2.55588 -0.00000 0.00000 -0.00000
11.11981 2.44613 2.44613 2.44613 0.00000 0.00000 -0.00000
11.31838 2.57002 2.57002 2.57002 -0.00000 -0.00000 -0.00000
11.51695 2.53343 2.53343 2.53343 -0.00000 -0.00000 0.00000
11.71552 2.99374 2.99374 2.99374 -0.00000 -0.00000 0.00000
11.91409 3.29930 3.29930 3.29930 0.00000 0.00000 0.00000
12.11265 2.96890 2.96890 2.96890 0.00000 0.00000 0.00000
12.31122 2.61106 2.61106 2.61106 0.00000 0.00000 0.00000
12.50979 2.58971 2.58971 2.58971 0.00000 0.00000 0.00000
12.70836 2.69266 2.69266 2.69266 0.00000 0.00000 -0.00000
12.90693 2.89808 2.89808 2.89808 0.00000 0.00000 -0.00000
13.10549 3.02990 3.02990 3.02990 -0.00000 0.00000 -0.00000
13.30406 3.49695 3.49695 3.49695 -0.00000 0.00000 -0.00000
13.50263 3.33902 3.33902 3.33902 -0.00000 0.00000 -0.00000
13.70120 3.19812 3.19812 3.19812 -0.00000 -0.00000 0.00000
13.89977 3.42747 3.42747 3.42747 -0.00000 -0.00000 0.00000
14.09833 3.59131 3.59131 3.59131 -0.00000 -0.00000 0.00000
14.29690 3.51444 3.51444 3.51444 -0.00000 -0.00000 0.00000
14.49547 2.89519 2.89519 2.89519 -0.00000 -0.00000 0.00000
14.69404 2.67031 2.67031 2.67031 0.00000 -0.00000 0.00000
14.89261 2.58085 2.58085 2.58085 0.00000 -0.00000 0.00000
15.09117 2.38628 2.38628 2.38628 0.00000 -0.00000 0.00000
15.28974 1.94343 1.94343 1.94343 0.00000 -0.00000 -0.00000
15.48831 1.44074 1.44074 1.44074 0.00000 -0.00000 -0.00000
15.68688 1.35133 1.35133 1.35133 0.00000 0.00000 -0.00000
15.88545 1.20081 1.20081 1.20081 0.00000 -0.00000 0.00000
16.08402 1.25397 1.25397 1.25397 0.00000 -0.00000 -0.00000
16.28258 1.16132 1.16132 1.16132 0.00000 0.00000 -0.00000
16.48115 1.08166 1.08166 1.08166 0.00000 0.00000 -0.00000
16.67972 1.01619 1.01619 1.01619 0.00000 0.00000 -0.00000
16.87829 1.05073 1.05073 1.05073 0.00000 0.00000 -0.00000
17.07686 1.11624 1.11624 1.11624 0.00000 0.00000 -0.00000
17.27542 1.07058 1.07058 1.07058 0.00000 -0.00000 -0.00000
17.47399 0.93489 0.93489 0.93489 0.00000 0.00000 -0.00000
17.67256 0.77489 0.77489 0.77489 0.00000 0.00000 0.00000
17.87113 0.65533 0.65533 0.65533 0.00000 -0.00000 0.00000
18.06970 0.70181 0.70181 0.70181 0.00000 -0.00000 0.00000
18.26826 0.69085 0.69085 0.69085 0.00000 -0.00000 -0.00000
18.46683 0.63282 0.63282 0.63282 0.00000 -0.00000 -0.00000
18.66540 0.69449 0.69449 0.69449 -0.00000 -0.00000 -0.00000
18.86397 0.63967 0.63967 0.63967 -0.00000 -0.00000 0.00000
19.06254 0.62686 0.62686 0.62686 -0.00000 0.00000 0.00000
19.26110 0.61632 0.61632 0.61632 -0.00000 -0.00000 -0.00000
19.45967 0.63074 0.63074 0.63074 0.00000 -0.00000 0.00000
19.65824 0.57647 0.57647 0.57647 0.00000 -0.00000 0.00000
19.85681 0.56067 0.56067 0.56067 -0.00000 -0.00000 -0.00000
20.05538 0.53473 0.53473 0.53473 0.00000 -0.00000 -0.00000
20.25395 0.52984 0.52984 0.52984 0.00000 0.00000 -0.00000
20.45251 0.52753 0.52753 0.52753 0.00000 -0.00000 -0.00000
20.65108 0.60472 0.60472 0.60472 0.00000 0.00000 -0.00000
20.84965 0.56851 0.56851 0.56851 0.00000 -0.00000 -0.00000
21.04822 0.55777 0.55777 0.55777 -0.00000 -0.00000 0.00000
21.24679 0.46377 0.46377 0.46377 -0.00000 -0.00000 0.00000
21.44535 0.48717 0.48717 0.48717 0.00000 0.00000 -0.00000
21.64392 0.48940 0.48940 0.48940 0.00000 -0.00000 -0.00000
21.84249 0.47520 0.47520 0.47520 0.00000 -0.00000 0.00000
22.04106 0.45928 0.45928 0.45928 -0.00000 -0.00000 -0.00000
22.23963 0.41952 0.41952 0.41952 0.00000 -0.00000 0.00000
22.43819 0.42573 0.42573 0.42573 -0.00000 -0.00000 0.00000
22.63676 0.37459 0.37459 0.37459 0.00000 0.00000 0.00000
22.83533 0.34815 0.34815 0.34815 0.00000 0.00000 0.00000
23.03390 0.32855 0.32855 0.32855 -0.00000 0.00000 0.00000
23.23247 0.30948 0.30948 0.30948 0.00000 0.00000 0.00000
23.43103 0.31104 0.31104 0.31104 -0.00000 -0.00000 0.00000
23.62960 0.30381 0.30381 0.30381 -0.00000 -0.00000 -0.00000
23.82817 0.35364 0.35364 0.35364 -0.00000 -0.00000 -0.00000
24.02674 0.30041 0.30041 0.30041 -0.00000 0.00000 -0.00000
24.22531 0.30865 0.30865 0.30865 -0.00000 0.00000 0.00000
24.42388 0.30269 0.30269 0.30269 -0.00000 0.00000 -0.00000
24.62244 0.26655 0.26655 0.26655 -0.00000 0.00000 -0.00000
24.82101 0.24184 0.24184 0.24184 0.00000 0.00000 -0.00000
25.01958 0.22058 0.22058 0.22058 0.00000 0.00000 -0.00000
25.21815 0.22013 0.22013 0.22013 0.00000 -0.00000 -0.00000
25.41672 0.23039 0.23039 0.23039 0.00000 0.00000 -0.00000
25.61528 0.21969 0.21969 0.21969 -0.00000 -0.00000 -0.00000
25.81385 0.19724 0.19724 0.19724 0.00000 0.00000 -0.00000
26.01242 0.18579 0.18579 0.18579 -0.00000 -0.00000 0.00000
26.21099 0.18915 0.18915 0.18915 0.00000 0.00000 0.00000
26.40956 0.17403 0.17403 0.17403 0.00000 0.00000 0.00000
26.60812 0.17375 0.17375 0.17375 0.00000 0.00000 -0.00000
26.80669 0.16933 0.16933 0.16933 0.00000 0.00000 0.00000
27.00526 0.16600 0.16600 0.16600 -0.00000 0.00000 -0.00000
27.20383 0.17335 0.17335 0.17335 -0.00000 0.00000 -0.00000
27.40240 0.18082 0.18082 0.18082 -0.00000 0.00000 -0.00000
27.60096 0.17116 0.17116 0.17116 -0.00000 0.00000 -0.00000
27.79953 0.15173 0.15173 0.15173 0.00000 0.00000 -0.00000
27.99810 0.13666 0.13666 0.13666 -0.00000 -0.00000 0.00000
28.19667 0.13629 0.13629 0.13629 -0.00000 -0.00000 0.00000
28.39524 0.13980 0.13980 0.13980 -0.00000 -0.00000 0.00000
28.59381 0.13513 0.13513 0.13513 -0.00000 -0.00000 0.00000
28.79237 0.12386 0.12386 0.12386 -0.00000 -0.00000 0.00000
28.99094 0.11542 0.11542 0.11542 -0.00000 0.00000 -0.00000
29.18951 0.11352 0.11352 0.11352 -0.00000 0.00000 -0.00000
29.38808 0.11066 0.11066 0.11066 0.00000 0.00000 -0.00000
29.58665 0.09379 0.09379 0.09379 -0.00000 0.00000 0.00000
29.78521 0.08664 0.08664 0.08664 -0.00000 0.00000 0.00000
29.98378 0.08608 0.08608 0.08608 -0.00000 0.00000 -0.00000
30.18235 0.07533 0.07533 0.07533 -0.00000 -0.00000 -0.00000
30.38092 0.07298 0.07298 0.07298 0.00000 0.00000 -0.00000
30.57949 0.06467 0.06467 0.06467 0.00000 0.00000 -0.00000
30.77805 0.05911 0.05911 0.05911 -0.00000 -0.00000 -0.00000
30.97662 0.05485 0.05485 0.05485 -0.00000 -0.00000 0.00000
31.17519 0.05040 0.05040 0.05040 -0.00000 -0.00000 -0.00000
31.37376 0.04744 0.04744 0.04744 0.00000 -0.00000 0.00000
31.57233 0.04721 0.04721 0.04721 -0.00000 -0.00000 0.00000
31.77089 0.04642 0.04642 0.04642 -0.00000 0.00000 0.00000
31.96946 0.03865 0.03865 0.03865 -0.00000 0.00000 0.00000
32.16803 0.03628 0.03628 0.03628 -0.00000 0.00000 0.00000
32.36660 0.03877 0.03877 0.03877 -0.00000 -0.00000 0.00000
32.56517 0.04062 0.04062 0.04062 0.00000 0.00000 0.00000
32.76374 0.03692 0.03692 0.03692 -0.00000 -0.00000 -0.00000
32.96230 0.03444 0.03444 0.03444 0.00000 -0.00000 -0.00000
33.16087 0.03389 0.03389 0.03389 0.00000 -0.00000 0.00000
33.35944 0.03535 0.03535 0.03535 0.00000 -0.00000 0.00000
33.55801 0.03699 0.03699 0.03699 0.00000 -0.00000 0.00000
33.75658 0.03603 0.03603 0.03603 0.00000 0.00000 0.00000
33.95514 0.03119 0.03119 0.03119 0.00000 0.00000 -0.00000
34.15371 0.02893 0.02893 0.02893 0.00000 0.00000 -0.00000
34.35228 0.02827 0.02827 0.02827 0.00000 0.00000 0.00000
34.55085 0.02888 0.02888 0.02888 0.00000 -0.00000 0.00000
34.74942 0.02851 0.02851 0.02851 0.00000 0.00000 -0.00000
34.94798 0.03454 0.03454 0.03454 0.00000 0.00000 0.00000
35.14655 0.03069 0.03069 0.03069 0.00000 0.00000 -0.00000
35.34512 0.03526 0.03526 0.03526 0.00000 0.00000 -0.00000
35.54369 0.03346 0.03346 0.03346 -0.00000 -0.00000 0.00000
35.74226 0.03412 0.03412 0.03412 -0.00000 -0.00000 0.00000
35.94082 0.03022 0.03022 0.03022 -0.00000 -0.00000 0.00000
36.13939 0.03377 0.03377 0.03377 0.00000 0.00000 0.00000
36.33796 0.03601 0.03601 0.03601 -0.00000 0.00000 0.00000
36.53653 0.02588 0.02588 0.02588 -0.00000 0.00000 -0.00000
36.73510 0.02453 0.02453 0.02453 -0.00000 0.00000 -0.00000
36.93366 0.02861 0.02861 0.02861 0.00000 0.00000 0.00000
37.13223 0.02577 0.02577 0.02577 0.00000 -0.00000 0.00000
37.33080 0.02711 0.02711 0.02711 0.00000 -0.00000 0.00000
37.52937 0.02653 0.02653 0.02653 -0.00000 -0.00000 0.00000
37.72794 0.02811 0.02811 0.02811 0.00000 -0.00000 0.00000
37.92651 0.02660 0.02660 0.02660 0.00000 0.00000 0.00000
38.12507 0.02557 0.02557 0.02557 -0.00000 -0.00000 0.00000
38.32364 0.02585 0.02585 0.02585 -0.00000 -0.00000 0.00000
38.52221 0.02837 0.02837 0.02837 0.00000 -0.00000 0.00000
38.72078 0.02726 0.02726 0.02726 0.00000 0.00000 -0.00000
38.91935 0.02431 0.02431 0.02431 0.00000 0.00000 -0.00000
39.11791 0.02198 0.02198 0.02198 0.00000 -0.00000 -0.00000
39.31648 0.02337 0.02337 0.02337 -0.00000 -0.00000 -0.00000
39.51505 0.02252 0.02252 0.02252 -0.00000 -0.00000 -0.00000
39.71362 0.02014 0.02014 0.02014 0.00000 -0.00000 -0.00000
39.91219 0.01912 0.01912 0.01912 0.00000 0.00000 0.00000
40.11075 0.01966 0.01966 0.01966 0.00000 0.00000 0.00000
40.30932 0.02066 0.02066 0.02066 -0.00000 0.00000 0.00000
40.50789 0.01827 0.01827 0.01827 -0.00000 0.00000 0.00000
40.70646 0.01799 0.01799 0.01799 0.00000 0.00000 0.00000
40.90503 0.01703 0.01703 0.01703 0.00000 0.00000 -0.00000
41.10359 0.01535 0.01535 0.01535 0.00000 0.00000 -0.00000
41.30216 0.01542 0.01542 0.01542 0.00000 0.00000 -0.00000
41.50073 0.01412 0.01412 0.01412 0.00000 0.00000 0.00000
41.69930 0.01239 0.01239 0.01239 0.00000 0.00000 0.00000
41.89787 0.01181 0.01181 0.01181 0.00000 0.00000 0.00000
42.09644 0.01204 0.01204 0.01204 0.00000 0.00000 0.00000
42.29500 0.01036 0.01036 0.01036 -0.00000 0.00000 0.00000
42.49357 0.00918 0.00918 0.00918 -0.00000 -0.00000 0.00000
42.69214 0.00732 0.00732 0.00732 -0.00000 -0.00000 0.00000
42.89071 0.00672 0.00672 0.00672 -0.00000 -0.00000 0.00000
43.08928 0.00539 0.00539 0.00539 -0.00000 -0.00000 0.00000
43.28784 0.00425 0.00425 0.00425 -0.00000 0.00000 0.00000
43.48641 0.00323 0.00323 0.00323 -0.00000 -0.00000 0.00000
43.68498 0.00240 0.00240 0.00240 -0.00000 0.00000 0.00000
43.88355 0.00193 0.00193 0.00193 -0.00000 0.00000 0.00000
44.08212 0.00146 0.00146 0.00146 -0.00000 0.00000 0.00000
44.28068 0.00120 0.00120 0.00120 -0.00000 0.00000 0.00000
44.47925 0.00080 0.00080 0.00080 -0.00000 0.00000 0.00000
44.67782 0.00070 0.00070 0.00070 -0.00000 0.00000 0.00000
44.87639 0.00062 0.00062 0.00062 -0.00000 0.00000 0.00000
45.07496 0.00054 0.00054 0.00054 -0.00000 0.00000 0.00000
45.27352 0.00053 0.00053 0.00053 -0.00000 0.00000 0.00000
45.47209 0.00050 0.00050 0.00050 -0.00000 0.00000 0.00000
45.67066 0.00048 0.00048 0.00048 -0.00000 0.00000 0.00000
45.86923 0.00041 0.00041 0.00041 -0.00000 0.00000 0.00000
46.06780 0.00040 0.00040 0.00040 -0.00000 0.00000 0.00000
46.26637 0.00039 0.00039 0.00039 -0.00000 0.00000 0.00000
46.46493 0.00037 0.00037 0.00037 -0.00000 0.00000 0.00000
46.66350 0.00036 0.00036 0.00036 -0.00000 0.00000 0.00000
46.86207 0.00036 0.00036 0.00036 -0.00000 0.00000 0.00000
47.06064 0.00033 0.00033 0.00033 -0.00000 0.00000 0.00000
47.25921 0.00031 0.00031 0.00031 -0.00000 0.00000 0.00000
47.45777 0.00029 0.00029 0.00029 -0.00000 0.00000 0.00000
47.65634 0.00028 0.00028 0.00028 -0.00000 0.00000 0.00000
47.85491 0.00024 0.00024 0.00024 -0.00000 0.00000 0.00000
48.05348 0.00024 0.00024 0.00024 -0.00000 0.00000 0.00000
48.25205 0.00024 0.00024 0.00024 -0.00000 0.00000 0.00000
48.45061 0.00023 0.00023 0.00023 -0.00000 0.00000 0.00000
48.64918 0.00020 0.00020 0.00020 -0.00000 0.00000 0.00000
48.84775 0.00018 0.00018 0.00018 -0.00000 0.00000 0.00000
49.04632 0.00017 0.00017 0.00017 -0.00000 0.00000 0.00000
49.24489 0.00016 0.00016 0.00016 -0.00000 0.00000 0.00000
49.44345 0.00014 0.00014 0.00014 -0.00000 0.00000 0.00000
49.64202 0.00012 0.00012 0.00012 -0.00000 0.00000 0.00000
49.84059 0.00011 0.00011 0.00011 -0.00000 0.00000 0.00000
50.03916 0.00010 0.00010 0.00010 -0.00000 0.00000 0.00000
50.23773 0.00010 0.00010 0.00010 -0.00000 0.00000 0.00000
50.43630 0.00009 0.00009 0.00009 -0.00000 0.00000 0.00000
50.63486 0.00009 0.00009 0.00009 -0.00000 0.00000 0.00000
50.83343 0.00009 0.00009 0.00009 -0.00000 0.00000 0.00000
51.03200 0.00008 0.00008 0.00008 -0.00000 0.00000 0.00000
51.23057 0.00008 0.00008 0.00008 -0.00000 0.00000 0.00000
51.42914 0.00008 0.00008 0.00008 -0.00000 0.00000 0.00000
51.62770 0.00008 0.00008 0.00008 -0.00000 0.00000 0.00000
51.82627 0.00007 0.00007 0.00007 -0.00000 0.00000 0.00000
52.02484 0.00007 0.00007 0.00007 -0.00000 0.00000 0.00000
52.22341 0.00007 0.00007 0.00007 -0.00000 0.00000 0.00000
52.42198 0.00007 0.00007 0.00007 -0.00000 0.00000 0.00000
52.62054 0.00007 0.00007 0.00007 -0.00000 0.00000 0.00000
52.81911 0.00006 0.00006 0.00006 -0.00000 0.00000 0.00000
53.01768 0.00006 0.00006 0.00006 -0.00000 0.00000 0.00000
53.21625 0.00006 0.00006 0.00006 -0.00000 0.00000 0.00000
53.41482 0.00006 0.00006 0.00006 -0.00000 0.00000 0.00000
53.61338 0.00006 0.00006 0.00006 -0.00000 0.00000 0.00000
53.81195 0.00006 0.00006 0.00006 -0.00000 0.00000 0.00000
54.01052 0.00006 0.00006 0.00006 -0.00000 0.00000 0.00000
54.20909 0.00005 0.00005 0.00005 -0.00000 0.00000 0.00000
54.40766 0.00005 0.00005 0.00005 -0.00000 0.00000 0.00000
54.60623 0.00005 0.00005 0.00005 -0.00000 0.00000 0.00000
54.80479 0.00005 0.00005 0.00005 -0.00000 0.00000 0.00000
55.00336 0.00005 0.00005 0.00005 -0.00000 0.00000 0.00000
55.20193 0.00005 0.00005 0.00005 -0.00000 0.00000 0.00000
55.40050 0.00005 0.00005 0.00005 -0.00000 0.00000 0.00000
55.59907 0.00005 0.00005 0.00005 -0.00000 0.00000 0.00000
55.79763 0.00004 0.00004 0.00004 -0.00000 0.00000 0.00000
55.99620 0.00004 0.00004 0.00004 -0.00000 0.00000 0.00000
56.19477 0.00004 0.00004 0.00004 -0.00000 0.00000 0.00000
56.39334 0.00004 0.00004 0.00004 -0.00000 0.00000 0.00000
56.59191 0.00004 0.00004 0.00004 -0.00000 0.00000 0.00000
56.79047 0.00004 0.00004 0.00004 -0.00000 0.00000 0.00000
56.98904 0.00004 0.00004 0.00004 -0.00000 0.00000 0.00000
57.18761 0.00004 0.00004 0.00004 -0.00000 0.00000 0.00000
57.38618 0.00004 0.00004 0.00004 -0.00000 0.00000 0.00000
57.58475 0.00004 0.00004 0.00004 -0.00000 0.00000 0.00000
57.78331 0.00004 0.00004 0.00004 -0.00000 0.00000 0.00000
57.98188 0.00003 0.00003 0.00003 -0.00000 0.00000 0.00000
58.18045 0.00003 0.00003 0.00003 -0.00000 0.00000 0.00000
58.37902 0.00003 0.00003 0.00003 -0.00000 0.00000 0.00000
58.57759 0.00003 0.00003 0.00003 -0.00000 0.00000 0.00000
58.77615 0.00003 0.00003 0.00003 -0.00000 0.00000 0.00000
58.97472 0.00003 0.00003 0.00003 -0.00000 0.00000 0.00000
59.17329 0.00003 0.00003 0.00003 -0.00000 0.00000 0.00000
59.37186 0.00003 0.00003 0.00003 -0.00000 0.00000 0.00000
frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 4.00208 4.00208 4.00208 -0.00000 -0.00000 -0.00000
0.19857 4.00670 4.00670 4.00670 -0.00000 -0.00000 -0.00000
0.39714 4.02103 4.02103 4.02103 -0.00000 -0.00000 -0.00000
0.59570 4.04608 4.04608 4.04608 -0.00000 -0.00000 -0.00000
0.79427 4.08408 4.08408 4.08408 -0.00000 -0.00000 -0.00000
0.99284 4.13975 4.13975 4.13975 -0.00000 -0.00000 -0.00000
1.19141 4.22429 4.22429 4.22429 -0.00000 0.00000 -0.00000
1.38998 4.32421 4.32421 4.32421 -0.00000 0.00000 -0.00000
1.58854 4.16787 4.16787 4.16787 -0.00000 -0.00000 -0.00000
1.78711 4.37722 4.37722 4.37722 -0.00000 -0.00000 -0.00000
1.98568 4.57946 4.57946 4.57946 -0.00000 -0.00000 -0.00000
2.18425 4.88406 4.88406 4.88406 -0.00000 -0.00000 -0.00000
2.38282 4.53871 4.53871 4.53871 0.00000 0.00000 0.00000
2.58139 4.54814 4.54814 4.54814 0.00000 0.00000 -0.00000
2.77995 4.62107 4.62107 4.62107 0.00000 0.00000 -0.00000
2.97852 4.93111 4.93111 4.93111 0.00000 0.00000 -0.00000
3.17709 4.49851 4.49851 4.49851 0.00000 0.00000 -0.00000
3.37566 3.23291 3.23291 3.23291 -0.00000 -0.00000 0.00000
3.57423 4.07951 4.07951 4.07951 -0.00000 -0.00000 -0.00000
3.77279 2.49783 2.49783 2.49783 -0.00000 -0.00000 0.00000
3.97136 3.20867 3.20867 3.20867 -0.00000 -0.00000 -0.00000
4.16993 3.73481 3.73481 3.73481 -0.00000 -0.00000 -0.00000
4.36850 3.91718 3.91718 3.91718 -0.00000 -0.00000 0.00000
4.56707 4.28871 4.28871 4.28871 -0.00000 -0.00000 0.00000
4.76563 4.31407 4.31407 4.31407 -0.00000 -0.00000 0.00000
4.96420 4.48593 4.48593 4.48593 -0.00000 -0.00000 0.00000
5.16277 3.47831 3.47831 3.47831 -0.00000 0.00000 -0.00000
5.36134 3.43152 3.43152 3.43152 0.00000 0.00000 0.00000
5.55991 3.67451 3.67451 3.67451 0.00000 0.00000 0.00000
5.75847 3.64424 3.64424 3.64424 0.00000 0.00000 0.00000
5.95704 3.78253 3.78253 3.78253 0.00000 0.00000 0.00000
6.15561 3.55297 3.55297 3.55297 0.00000 0.00000 0.00000
6.35418 3.71963 3.71963 3.71963 -0.00000 -0.00000 0.00000
6.55275 3.96595 3.96595 3.96595 -0.00000 -0.00000 0.00000
6.75132 3.47027 3.47027 3.47027 0.00000 0.00000 -0.00000
6.94988 3.39415 3.39415 3.39415 0.00000 0.00000 -0.00000
7.14845 3.26172 3.26172 3.26172 -0.00000 -0.00000 -0.00000
7.34702 3.57196 3.57196 3.57196 -0.00000 -0.00000 -0.00000
7.54559 3.70371 3.70371 3.70371 -0.00000 -0.00000 -0.00000
7.74416 3.83651 3.83651 3.83651 -0.00000 -0.00000 -0.00000
7.94272 3.44452 3.44452 3.44452 0.00000 -0.00000 0.00000
8.14129 2.62450 2.62450 2.62450 0.00000 -0.00000 0.00000
8.33986 2.73624 2.73624 2.73624 0.00000 -0.00000 0.00000
8.53843 2.92794 2.92794 2.92794 -0.00000 -0.00000 0.00000
8.73700 2.36943 2.36943 2.36943 0.00000 -0.00000 0.00000
8.93556 1.88885 1.88885 1.88885 -0.00000 -0.00000 0.00000
9.13413 1.51998 1.51998 1.51998 0.00000 0.00000 -0.00000
9.33270 1.30630 1.30630 1.30630 0.00000 0.00000 -0.00000
9.53127 1.16738 1.16738 1.16738 0.00000 0.00000 -0.00000
9.72984 1.36570 1.36570 1.36570 0.00000 0.00000 -0.00000
9.92840 1.42366 1.42366 1.42366 0.00000 0.00000 -0.00000
10.12697 1.22434 1.22434 1.22434 -0.00000 -0.00000 0.00000
10.32554 1.34359 1.34359 1.34359 -0.00000 -0.00000 0.00000
10.52411 1.39588 1.39588 1.39588 0.00000 0.00000 -0.00000
10.72268 1.28842 1.28842 1.28842 0.00000 0.00000 -0.00000
10.92125 1.21866 1.21866 1.21866 0.00000 0.00000 -0.00000
11.11981 1.42226 1.42226 1.42226 0.00000 -0.00000 0.00000
11.31838 1.43912 1.43912 1.43912 0.00000 -0.00000 0.00000
11.51695 1.65546 1.65546 1.65546 -0.00000 -0.00000 0.00000
11.71552 1.67455 1.67455 1.67455 0.00000 0.00000 -0.00000
11.91409 1.19766 1.19766 1.19766 0.00000 0.00000 -0.00000
12.11265 0.81523 0.81523 0.81523 0.00000 0.00000 -0.00000
12.31122 0.92916 0.92916 0.92916 0.00000 0.00000 -0.00000
12.50979 1.13107 1.13107 1.13107 0.00000 -0.00000 -0.00000
12.70836 1.23524 1.23524 1.23524 -0.00000 -0.00000 -0.00000
12.90693 1.24532 1.24532 1.24532 -0.00000 0.00000 -0.00000
13.10549 1.14434 1.14434 1.14434 -0.00000 -0.00000 -0.00000
13.30406 0.97300 0.97300 0.97300 0.00000 -0.00000 0.00000
13.50263 0.59616 0.59616 0.59616 0.00000 -0.00000 0.00000
13.70120 0.43391 0.43391 0.43391 0.00000 -0.00000 0.00000
13.89977 0.48804 0.48804 0.48804 0.00000 -0.00000 0.00000
14.09833 -0.05146 -0.05146 -0.05146 0.00000 -0.00000 0.00000
14.29690 -0.67800 -0.67800 -0.67800 0.00000 -0.00000 0.00000
14.49547 -0.84142 -0.84142 -0.84142 0.00000 -0.00000 0.00000
14.69404 -0.93242 -0.93242 -0.93242 0.00000 -0.00000 -0.00000
14.89261 -0.90077 -0.90077 -0.90077 0.00000 -0.00000 -0.00000
15.09117 -1.18107 -1.18107 -1.18107 0.00000 -0.00000 -0.00000
15.28974 -1.30183 -1.30183 -1.30183 -0.00000 0.00000 -0.00000
15.48831 -1.12584 -1.12584 -1.12584 -0.00000 0.00000 0.00000
15.68688 -0.92119 -0.92119 -0.92119 -0.00000 0.00000 0.00000
15.88545 -0.71165 -0.71165 -0.71165 -0.00000 0.00000 0.00000
16.08402 -0.62478 -0.62478 -0.62478 -0.00000 0.00000 -0.00000
16.28258 -0.54932 -0.54932 -0.54932 0.00000 0.00000 -0.00000
16.48115 -0.54808 -0.54808 -0.54808 -0.00000 0.00000 0.00000
16.67972 -0.37472 -0.37472 -0.37472 -0.00000 0.00000 -0.00000
16.87829 -0.31810 -0.31810 -0.31810 0.00000 0.00000 -0.00000
17.07686 -0.34017 -0.34017 -0.34017 -0.00000 -0.00000 0.00000
17.27542 -0.44552 -0.44552 -0.44552 -0.00000 0.00000 0.00000
17.47399 -0.47661 -0.47661 -0.47661 0.00000 0.00000 0.00000
17.67256 -0.44401 -0.44401 -0.44401 -0.00000 -0.00000 0.00000
17.87113 -0.30643 -0.30643 -0.30643 -0.00000 -0.00000 0.00000
18.06970 -0.18097 -0.18097 -0.18097 -0.00000 0.00000 0.00000
18.26826 -0.18999 -0.18999 -0.18999 -0.00000 0.00000 0.00000
18.46683 -0.09864 -0.09864 -0.09864 -0.00000 0.00000 0.00000
18.66540 -0.06342 -0.06342 -0.06342 -0.00000 0.00000 0.00000
18.86397 -0.08293 -0.08293 -0.08293 -0.00000 0.00000 0.00000
19.06254 -0.01340 -0.01340 -0.01340 -0.00000 0.00000 -0.00000
19.26110 -0.01979 -0.01979 -0.01979 0.00000 -0.00000 0.00000
19.45967 0.02133 0.02133 0.02133 0.00000 0.00000 0.00000
19.65824 -0.01965 -0.01965 -0.01965 -0.00000 0.00000 -0.00000
19.85681 0.04778 0.04778 0.04778 -0.00000 0.00000 0.00000
20.05538 0.07173 0.07173 0.07173 0.00000 0.00000 0.00000
20.25395 0.11179 0.11179 0.11179 -0.00000 0.00000 0.00000
20.45251 0.14881 0.14881 0.14881 -0.00000 0.00000 -0.00000
20.65108 0.13684 0.13684 0.13684 -0.00000 0.00000 0.00000
20.84965 0.11618 0.11618 0.11618 -0.00000 0.00000 0.00000
21.04822 0.07569 0.07569 0.07569 -0.00000 0.00000 0.00000
21.24679 0.10127 0.10127 0.10127 0.00000 0.00000 0.00000
21.44535 0.14533 0.14533 0.14533 0.00000 0.00000 0.00000
21.64392 0.14647 0.14647 0.14647 -0.00000 -0.00000 0.00000
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52.62054 0.87803 0.87803 0.87803 0.00000 0.00000 0.00000
52.81911 0.87908 0.87908 0.87908 0.00000 0.00000 0.00000
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55.00336 0.88967 0.88967 0.88967 0.00000 0.00000 0.00000
55.20193 0.89056 0.89056 0.89056 0.00000 0.00000 0.00000
55.40050 0.89144 0.89144 0.89144 0.00000 0.00000 0.00000
55.59907 0.89230 0.89230 0.89230 0.00000 0.00000 0.00000
55.79763 0.89316 0.89316 0.89316 0.00000 0.00000 0.00000
55.99620 0.89400 0.89400 0.89400 0.00000 0.00000 0.00000
56.19477 0.89483 0.89483 0.89483 0.00000 0.00000 0.00000
56.39334 0.89565 0.89565 0.89565 0.00000 0.00000 0.00000
56.59191 0.89647 0.89647 0.89647 0.00000 0.00000 0.00000
56.79047 0.89727 0.89727 0.89727 0.00000 0.00000 0.00000
56.98904 0.89806 0.89806 0.89806 0.00000 0.00000 0.00000
57.18761 0.89884 0.89884 0.89884 0.00000 0.00000 0.00000
57.38618 0.89962 0.89962 0.89962 0.00000 0.00000 0.00000
57.58475 0.90038 0.90038 0.90038 0.00000 0.00000 0.00000
57.78331 0.90114 0.90114 0.90114 0.00000 0.00000 0.00000
57.98188 0.90188 0.90188 0.90188 0.00000 0.00000 0.00000
58.18045 0.90262 0.90262 0.90262 0.00000 0.00000 0.00000
58.37902 0.90335 0.90335 0.90335 0.00000 0.00000 0.00000
58.57759 0.90407 0.90407 0.90407 0.00000 0.00000 0.00000
58.77615 0.90478 0.90478 0.90478 0.00000 0.00000 0.00000
58.97472 0.90548 0.90548 0.90548 0.00000 0.00000 0.00000
59.17329 0.90618 0.90618 0.90618 0.00000 0.00000 0.00000
59.37186 0.90686 0.90686 0.90686 0.00000 0.00000 0.00000
The outermost node in the dielectric function lies at epsilon= 19.7
--------------------------------------------------------------------------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 1.853 4.722 0.021 6.596
2 1.853 4.722 0.021 6.596
3 0.683 0.557 9.967 11.207
4 0.199 0.157 9.337 9.693
5 1.597 3.562 0.000 5.160
6 1.597 3.562 0.000 5.160
7 1.597 3.562 0.000 5.160
8 1.597 3.562 0.000 5.160
9 1.597 3.562 0.000 5.160
10 1.597 3.562 0.000 5.160
--------------------------------------------------
tot 14.172 31.532 19.345 65.049
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 0.000
2 0.000 0.000 -0.000 0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 0.000 -0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.000 0.000 0.000 0.000
total amount of memory used by VASP MPI-rank0 46989. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 4406. kBytes
fftplans : 281. kBytes
grid : 720. kBytes
one-center: 62. kBytes
wavefun : 11520. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 31.668
User time (sec): 29.608
System time (sec): 2.060
Elapsed time (sec): 43.094
Maximum memory used (kb): 149004.
Average memory used (kb): N/A
Minor page faults: 11991
Major page faults: 45
Voluntary context switches: 277570