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 00:03:58
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 = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1078250_symmetrized.cif (VASP)
LORBIT = 10
PREC = Normal
ENCUT = 249.844
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 = 153
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 1.34 1.46 1.14
NEDOS = 3000
NPAR = 60
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE Br 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 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 Bi_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 Br 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
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
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0168 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 2 EATOM=-1037.2675
kinetic energy error for atom= 0.0689 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 3 EATOM=-1959.2045
kinetic energy error for atom= 0.0636 (will be added to EATOM!!)
PAW_PBE Br 06Sep2000 :
energy of atom 4 EATOM= -368.4488
kinetic energy error for atom= 0.0110 (will be added to EATOM!!)
POSCAR: (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_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 3.95 7 3.95 9 3.95 6 3.95 7 3.95 10 3.95 6 3.95 8 3.95
9 3.95 5 3.95 8 3.95 10 3.95 2 5.58 2 5.58 2 5.58 2 5.58
2 0.750 0.750 0.750- 6 3.95 7 3.95 9 3.95 5 3.95 7 3.95 10 3.95 5 3.95 8 3.95
9 3.95 6 3.95 8 3.95 10 3.95 1 5.58 1 5.58 1 5.58 1 5.58
3 0.500 0.500 0.500- 5 2.74 6 2.74 7 2.74 8 2.74 9 2.74 10 2.74
4 0.000 0.000 0.000- 5 2.84 6 2.84 7 2.84 8 2.84 9 2.84 10 2.84
5 0.746 0.254 0.254- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
6 0.254 0.746 0.746- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
7 0.254 0.254 0.746- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
8 0.746 0.746 0.254- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
9 0.254 0.746 0.254- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
10 0.746 0.254 0.746- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
LATTYP: Found a face centered cubic cell.
ALAT = 11.1663763800
Lattice vectors:
A1 = ( 0.0000000000, 5.5831881900, 5.5831881900)
A2 = ( 5.5831881900, 0.0000000000, 5.5831881900)
A3 = ( 5.5831881900, 5.5831881900, 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 : 348.0782
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.500000000 0.500000000 0.500000000
0.000000000 0.000000000 0.000000000
0.745819810 0.254180190 0.254180190
0.254180190 0.745819810 0.745819810
0.254180190 0.254180190 0.745819810
0.745819810 0.745819810 0.254180190
0.254180190 0.745819810 0.254180190
0.745819810 0.254180190 0.745819810
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: 4 4 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.022388642 0.022388642 0.022388642 0.250000000 0.000000000 0.000000000
0.022388642 -0.022388642 0.022388642 0.000000000 0.250000000 0.000000000
0.022388642 0.022388642 -0.022388642 0.000000000 0.000000000 0.250000000
Length of vectors
0.038778265 0.038778265 0.038778265
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 8.000000
0.500000 0.000000 0.000000 4.000000
0.250000 0.250000 0.000000 6.000000
0.500000 0.250000 0.000000 24.000000
-0.250000 0.250000 0.000000 12.000000
0.500000 0.500000 0.000000 3.000000
-0.250000 0.500000 0.250000 6.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.022389 0.022389 0.022389 8.000000
-0.044777 0.044777 0.044777 4.000000
0.000000 0.000000 0.044777 6.000000
-0.022389 0.022389 0.067166 24.000000
0.044777 -0.044777 0.000000 12.000000
0.000000 0.000000 0.089555 3.000000
0.089555 -0.044777 0.000000 6.000000
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 153. Now, NBANDS = 160. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 160
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 = 32768
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4906
dimension x,y,z NGX = 32 NGY = 32 NGZ = 32
dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 64
support grid NGXF= 64 NGYF= 64 NGZF= 64
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.74, 6.74, 6.74 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.48, 13.48, 13.48 a.u.
SYSTEM = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1
POSCAR = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_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 = 249.8 eV 18.36 Ry 4.29 a.u. 10.18 10.18 10.18*2*pi/ulx,y,z
ENINI = 249.8 initial cutoff
ENAUG = 503.9 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= -0.142E-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 = 132.90107.87208.98 79.90
Ionic Valenz
ZVAL = 9.00 11.00 15.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.34 1.46 1.14
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 86.0000 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 = 0.16E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 34.81 234.89
Fermi-wavevector in a.u.,A,eV,Ry = 1.027264 1.941247 14.357837 1.055271
Thomas-Fermi vector in A = 2.161200
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 117
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 : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
old parameters found on file WAVECAR:
energy-cutoff : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.016
-0.02238864 0.02238864 0.02238864 0.125
-0.04477728 0.04477728 0.04477728 0.062
0.00000000 0.00000000 0.04477728 0.094
-0.02238864 0.02238864 0.06716593 0.375
0.04477728 -0.04477728 0.00000000 0.188
0.00000000 0.00000000 0.08955457 0.047
0.08955457 -0.04477728 0.00000000 0.094
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.016
0.25000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.062
0.25000000 0.25000000 0.00000000 0.094
0.50000000 0.25000000 0.00000000 0.375
-0.25000000 0.25000000 0.00000000 0.188
0.50000000 0.50000000 0.00000000 0.047
-0.25000000 0.50000000 0.25000000 0.094
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.50000000 0.50000000 0.50000000
0.00000000 0.00000000 0.00000000
0.74581981 0.25418019 0.25418019
0.25418019 0.74581981 0.74581981
0.25418019 0.25418019 0.74581981
0.74581981 0.74581981 0.25418019
0.25418019 0.74581981 0.25418019
0.74581981 0.25418019 0.74581981
position of ions in cartesian coordinates (Angst):
2.79159410 2.79159410 2.79159410
8.37478229 8.37478229 8.37478229
5.58318819 5.58318819 5.58318819
0.00000000 0.00000000 0.00000000
2.83827167 5.58318819 5.58318819
8.32810471 5.58318819 5.58318819
5.58318819 5.58318819 2.83827167
5.58318819 5.58318819 8.32810471
5.58318819 2.83827167 5.58318819
5.58318819 8.32810471 5.58318819
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 3119
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 3113
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 3142
k-point 4 : 0.2500 0.2500 0.0000 plane waves: 3122
k-point 5 : 0.5000 0.2500 0.0000 plane waves: 3122
k-point 6 : -0.2500 0.2500 0.0000 plane waves: 3114
k-point 7 : 0.5000 0.5000 0.0000 plane waves: 3138
k-point 8 : -0.2500 0.5000 0.2500 plane waves: 3112
maximum and minimum number of plane-waves per node : 544 499
maximum number of plane-waves: 3142
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 10
IXMIN= -10 IYMIN= -10 IZMIN= -10
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 42 to avoid them
WARNING: aliasing errors must be expected set NGZ to 42 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 41172. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 2479. kBytes
fftplans : 448. kBytes
grid : 1304. kBytes
one-center: 62. kBytes
wavefun : 6879. kBytes
initial charge density was supplied:
number of electron 85.9999925 magnetization -0.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 529 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.252
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) : 0.4332671E+02 (-0.2896829E+02)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -502.34762313
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = 43.32670572 eV
energy without entropy = 43.32670572 energy(sigma->0) = 43.32670572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2508260E+02 (-0.2337887E+02)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -527.43022771
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = 18.24410114 eV
energy without entropy = 18.24410114 energy(sigma->0) = 18.24410114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2014285E+02 (-0.1443299E+02)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -547.57307533
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -1.89874648 eV
energy without entropy = -1.89874648 energy(sigma->0) = -1.89874648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1262376E+02 (-0.8580496E+01)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -560.19683788
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -14.52250903 eV
energy without entropy = -14.52250903 energy(sigma->0) = -14.52250903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7459434E+01 (-0.4728518E+01)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -567.65627235
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -21.98194350 eV
energy without entropy = -21.98194350 energy(sigma->0) = -21.98194350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3996346E+01 (-0.2323031E+01)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -571.65261839
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -25.97828953 eV
energy without entropy = -25.97828953 energy(sigma->0) = -25.97828953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1922750E+01 (-0.1058275E+01)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -573.57536811
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -27.90103926 eV
energy without entropy = -27.90103926 energy(sigma->0) = -27.90103926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8707360E+00 (-0.4688617E+00)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -574.44610408
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -28.77177522 eV
energy without entropy = -28.77177522 energy(sigma->0) = -28.77177522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3846096E+00 (-0.2017275E+00)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -574.83071371
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.15638486 eV
energy without entropy = -29.15638486 energy(sigma->0) = -29.15638486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1639016E+00 (-0.8206594E-01)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -574.99461535
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.32028650 eV
energy without entropy = -29.32028650 energy(sigma->0) = -29.32028650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6579858E-01 (-0.3142964E-01)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -575.06041393
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.38608507 eV
energy without entropy = -29.38608507 energy(sigma->0) = -29.38608507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2492196E-01 (-0.1152759E-01)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -575.08533589
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.41100703 eV
energy without entropy = -29.41100703 energy(sigma->0) = -29.41100703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9056730E-02 (-0.4072885E-02)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -575.09439262
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.42006376 eV
energy without entropy = -29.42006376 energy(sigma->0) = -29.42006376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3161171E-02 (-0.1364835E-02)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -575.09755379
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.42322493 eV
energy without entropy = -29.42322493 energy(sigma->0) = -29.42322493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1042039E-02 (-0.4282414E-03)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -575.09859583
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.42426697 eV
energy without entropy = -29.42426697 energy(sigma->0) = -29.42426697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3208920E-03 (-0.1258898E-03)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -575.09891672
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.42458786 eV
energy without entropy = -29.42458786 energy(sigma->0) = -29.42458786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9220812E-04 (-0.3443602E-04)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -575.09900893
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.42468007 eV
energy without entropy = -29.42468007 energy(sigma->0) = -29.42468007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2436120E-04 (-0.8496105E-05)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -575.09903329
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.42470443 eV
energy without entropy = -29.42470443 energy(sigma->0) = -29.42470443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5656704E-05 (-0.1814170E-05)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -575.09903894
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.42471009 eV
energy without entropy = -29.42471009 energy(sigma->0) = -29.42471009
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.4172
average (electrostatic) potential at core
the test charge radii are 1.1312 1.1249 1.0856 1.0178
(the norm of the test charge is 1.0000)
1 -48.9081 2 -48.9081 3 -75.9734 4-109.7311 5 -63.3891
6 -63.3891 7 -63.3891 8 -63.3891 9 -63.3891 10 -63.3891
E-fermi : 1.9158 XC(G=0): -8.1930 alpha+bet : -7.7786
Fermi energy: 1.9157902260
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5908 1.00000
2 -21.5908 1.00000
3 -21.5520 1.00000
4 -21.5520 1.00000
5 -21.5520 1.00000
6 -19.1564 1.00000
7 -19.1493 1.00000
8 -13.2525 1.00000
9 -12.6050 1.00000
10 -12.6050 1.00000
11 -12.6050 1.00000
12 -12.3993 1.00000
13 -12.3993 1.00000
14 -8.9338 1.00000
15 -6.0726 1.00000
16 -6.0725 1.00000
17 -6.0725 1.00000
18 -6.0025 1.00000
19 -6.0025 1.00000
20 -6.0025 1.00000
21 -2.7166 1.00000
22 -2.7166 1.00000
23 -2.7166 1.00000
24 -2.3311 1.00000
25 -2.3311 1.00000
26 -1.8111 1.00000
27 -1.8111 1.00000
28 -1.8111 1.00000
29 -1.5782 1.00000
30 -0.4526 1.00000
31 -0.4526 1.00000
32 -0.4526 1.00000
33 -0.2308 1.00000
34 -0.2308 1.00000
35 -0.2308 1.00000
36 -0.0155 1.00000
37 -0.0155 1.00000
38 -0.0155 1.00000
39 0.4071 1.00000
40 0.4071 1.00000
41 0.4071 1.00000
42 1.0734 1.00000
43 1.0734 1.00000
44 3.7872 0.00000
45 3.7872 0.00000
46 3.7873 0.00000
47 5.2834 0.00000
48 6.1016 0.00000
49 6.1016 0.00000
50 6.8050 0.00000
51 6.9449 0.00000
52 6.9794 0.00000
53 6.9794 0.00000
54 6.9794 0.00000
55 7.2890 0.00000
56 7.2890 0.00000
57 7.2890 0.00000
58 8.7745 0.00000
59 8.7745 0.00000
60 10.0701 0.00000
61 10.0701 0.00000
62 10.0701 0.00000
63 10.6879 0.00000
64 10.6880 0.00000
65 10.6880 0.00000
66 11.0276 0.00000
67 11.0276 0.00000
68 11.0276 0.00000
69 11.2205 0.00000
70 11.2205 0.00000
71 11.2206 0.00000
72 12.8499 0.00000
73 12.8499 0.00000
74 12.9802 0.00000
75 12.9803 0.00000
76 12.9803 0.00000
77 13.2991 0.00000
78 13.3925 0.00000
79 13.8783 0.00000
80 13.8783 0.00000
81 13.8784 0.00000
82 14.1581 0.00000
83 14.1581 0.00000
84 14.1581 0.00000
85 15.0785 0.00000
86 15.0785 0.00000
87 15.5781 0.00000
88 15.5781 0.00000
89 15.5781 0.00000
90 15.8423 0.00000
91 15.8424 0.00000
92 15.8833 0.00000
93 15.8833 0.00000
94 15.8833 0.00000
95 16.3279 0.00000
96 16.3280 0.00000
97 16.3286 0.00000
98 16.3292 0.00000
99 16.3294 0.00000
100 16.3295 0.00000
101 17.2353 0.00000
102 17.2354 0.00000
103 17.2357 0.00000
104 17.2619 0.00000
105 17.3299 0.00000
106 17.4236 0.00000
107 17.4236 0.00000
108 17.4236 0.00000
109 17.5254 0.00000
110 17.5254 0.00000
111 17.5255 0.00000
112 17.8657 0.00000
113 17.8657 0.00000
114 17.8657 0.00000
115 17.9856 0.00000
116 18.1834 0.00000
117 18.1834 0.00000
118 18.8462 0.00000
119 19.1972 0.00000
120 19.1972 0.00000
121 19.8400 0.00000
122 19.8402 0.00000
123 19.8403 0.00000
124 21.4473 0.00000
125 22.0199 0.00000
126 22.0226 0.00000
127 22.1879 0.00000
128 22.1900 0.00000
129 22.1903 0.00000
130 22.4866 0.00000
131 23.1259 0.00000
132 23.2229 0.00000
133 23.3633 0.00000
134 24.1975 0.00000
135 24.2123 0.00000
136 24.2577 0.00000
137 24.3320 0.00000
138 24.3500 0.00000
139 24.4432 0.00000
140 24.6848 0.00000
141 24.8282 0.00000
142 25.2156 0.00000
143 25.2213 0.00000
144 25.3002 0.00000
145 25.4301 0.00000
146 25.5003 0.00000
147 25.6101 0.00000
148 25.6807 0.00000
149 25.8004 0.00000
150 25.8640 0.00000
151 26.0191 0.00000
152 26.1783 0.00000
153 26.3426 0.00000
154 26.5067 0.00000
155 26.5452 0.00000
156 26.6509 0.00000
157 26.6992 0.00000
158 26.9743 0.00000
159 27.4859 0.00000
160 28.3180 0.00000
k-point 2 : 0.2500 0.0000 0.0000
band No. band energies occupation
1 -21.5907 1.00000
2 -21.5907 1.00000
3 -21.5520 1.00000
4 -21.5520 1.00000
5 -21.5520 1.00000
6 -19.1551 1.00000
7 -19.1501 1.00000
8 -13.1990 1.00000
9 -12.6919 1.00000
10 -12.5850 1.00000
11 -12.5850 1.00000
12 -12.4225 1.00000
13 -12.4225 1.00000
14 -8.8647 1.00000
15 -6.0506 1.00000
16 -6.0506 1.00000
17 -6.0212 1.00000
18 -6.0001 1.00000
19 -6.0001 1.00000
20 -5.9729 1.00000
21 -3.1497 1.00000
22 -2.9144 1.00000
23 -2.9144 1.00000
24 -1.8896 1.00000
25 -1.8895 1.00000
26 -1.8213 1.00000
27 -1.7692 1.00000
28 -1.7692 1.00000
29 -1.2057 1.00000
30 -0.6034 1.00000
31 -0.6034 1.00000
32 -0.5417 1.00000
33 -0.2141 1.00000
34 -0.2141 1.00000
35 -0.1472 1.00000
36 0.0018 1.00000
37 0.0018 1.00000
38 0.0075 1.00000
39 0.1058 1.00000
40 0.1058 1.00000
41 0.3025 1.00000
42 0.6339 1.00000
43 0.6339 1.00000
44 3.3162 0.00000
45 4.5204 0.00000
46 4.5204 0.00000
47 5.8490 0.00000
48 6.4618 0.00000
49 6.4618 0.00000
50 6.7721 0.00000
51 7.2332 0.00000
52 7.2926 0.00000
53 7.2926 0.00000
54 7.3756 0.00000
55 7.5094 0.00000
56 7.5094 0.00000
57 7.9978 0.00000
58 8.5962 0.00000
59 8.5963 0.00000
60 9.4154 0.00000
61 10.0425 0.00000
62 10.0425 0.00000
63 10.2472 0.00000
64 10.3520 0.00000
65 10.3521 0.00000
66 10.5657 0.00000
67 10.5657 0.00000
68 11.0608 0.00000
69 11.1220 0.00000
70 11.1220 0.00000
71 11.1393 0.00000
72 11.7282 0.00000
73 12.1376 0.00000
74 12.1376 0.00000
75 12.4399 0.00000
76 12.5306 0.00000
77 12.5306 0.00000
78 13.4369 0.00000
79 13.4369 0.00000
80 13.7280 0.00000
81 14.2537 0.00000
82 14.3268 0.00000
83 14.3657 0.00000
84 14.3657 0.00000
85 14.7217 0.00000
86 14.7974 0.00000
87 14.7974 0.00000
88 15.2604 0.00000
89 15.2604 0.00000
90 15.3561 0.00000
91 15.5979 0.00000
92 15.5979 0.00000
93 15.6330 0.00000
94 15.6331 0.00000
95 16.2509 0.00000
96 16.2630 0.00000
97 16.2630 0.00000
98 16.4865 0.00000
99 16.7269 0.00000
100 16.8717 0.00000
101 17.0952 0.00000
102 17.0952 0.00000
103 17.3650 0.00000
104 17.3650 0.00000
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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
17.761 -4.656 -0.000 -0.000 -0.000 0.000 0.000 0.000
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0.000 -0.000 -2.465 0.000 0.000 2.902 -0.000 -0.000
0.000 -0.000 0.000 -2.465 0.000 -0.000 2.902 -0.000
0.000 -0.000 0.000 0.000 -2.465 -0.000 -0.000 2.902
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0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
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0.000 -0.000 -2.465 0.000 0.000 2.902 -0.000 -0.000
0.000 -0.000 0.000 -2.465 0.000 -0.000 2.902 -0.000
0.000 -0.000 0.000 0.000 -2.465 -0.000 -0.000 2.902
-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: 1
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 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 1.859 4.719 0.018 6.596
2 1.859 4.719 0.018 6.596
3 0.259 0.202 9.304 9.765
4 1.654 0.968 9.974 12.596
5 1.611 3.248 0.014 4.872
6 1.611 3.248 0.014 4.872
7 1.611 3.248 0.014 4.872
8 1.611 3.248 0.014 4.872
9 1.611 3.248 0.014 4.872
10 1.611 3.248 0.014 4.872
--------------------------------------------------
tot 15.293 30.093 19.399 64.785
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 0.001
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.479E-06 -.479E-06 -.137E-06 0.203E-14 -.189E-14 -.255E-14 -.271E-19 0.542E-19 0.000E+00 -.477E-08 -.477E-08 -.400E-08
0.479E-06 0.479E-06 0.137E-06 -.815E-15 0.511E-14 -.333E-14 -.271E-19 0.542E-19 -.102E-19 0.477E-08 0.477E-08 0.400E-08
0.670E-12 -.233E-12 0.172E-11 0.280E-13 -.284E-13 -.560E-13 -.529E-22 -.265E-22 0.000E+00 0.267E-11 0.159E-11 0.316E-12
0.155E-13 0.718E-15 0.101E-14 0.285E-13 -.284E-13 -.278E-13 0.000E+00 0.000E+00 0.000E+00 0.303E-11 0.202E-11 0.481E-12
-.200E+02 -.544E-04 -.507E-04 0.197E+02 -.355E-14 0.709E-14 -.252E+00 0.867E-18 0.173E-17 0.459E+00 0.241E-07 0.238E-07
0.200E+02 0.544E-04 0.507E-04 -.197E+02 0.533E-14 -.653E-15 0.252E+00 -.520E-17 0.173E-17 -.459E+00 -.241E-07 -.238E-07
-.559E-04 -.559E-04 -.200E+02 0.560E-14 -.222E-14 0.197E+02 0.173E-17 -.260E-17 -.252E+00 0.239E-07 0.239E-07 0.459E+00
0.559E-04 0.559E-04 0.200E+02 -.695E-14 0.888E-15 -.197E+02 -.434E-17 0.954E-17 0.252E+00 -.239E-07 -.239E-07 -.459E+00
-.544E-04 -.200E+02 -.507E-04 -.437E-14 0.197E+02 -.162E-13 -.781E-17 -.252E+00 -.390E-17 0.241E-07 0.459E+00 0.238E-07
0.544E-04 0.200E+02 0.507E-04 0.191E-14 -.197E+02 0.113E-13 0.781E-17 0.252E+00 0.173E-16 -.241E-07 -.459E+00 -.238E-07
-----------------------------------------------------------------------------------------------
0.195E-11 -.358E-11 -.158E-11 -.380E-14 0.000E+00 -.495E-14 -.260E-17 0.000E+00 0.690E-16 0.729E-11 0.573E-11 0.243E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.79159 2.79159 2.79159 -0.000000 -0.000000 0.000000
8.37478 8.37478 8.37478 0.000000 -0.000000 0.000000
5.58319 5.58319 5.58319 -0.000000 -0.000000 0.000000
0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000
2.83827 5.58319 5.58319 -0.070589 -0.000000 0.000000
8.32810 5.58319 5.58319 0.070589 -0.000000 0.000000
5.58319 5.58319 2.83827 0.000000 -0.000000 -0.070589
5.58319 5.58319 8.32810 0.000000 -0.000000 0.070589
5.58319 2.83827 5.58319 0.000000 -0.070589 0.000000
5.58319 8.32810 5.58319 0.000000 0.070589 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -29.4247100902 eV
energy without entropy= -29.4247100902 energy(sigma->0) = -29.42471009
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
--------------------------------------------------------------------------------------
283.726 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 283.726 0.000 0.000 -0.000
0.000 0.000 0.000 0.000 283.726 0.000
--------------------------------------------------------------------------------------
sumrule: sum of plasma frequencies squared should yield (valence only): 340.679
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
0.20438 0.01520 0.01520 0.01520 0.00000 0.00000 0.00000
0.40876 0.03133 0.03133 0.03133 0.00000 0.00000 0.00000
0.61314 0.04951 0.04951 0.04951 0.00000 0.00000 0.00000
0.81752 0.07127 0.07127 0.07127 0.00000 0.00000 0.00000
1.02190 0.09895 0.09895 0.09895 0.00000 0.00000 0.00000
1.22628 0.13664 0.13664 0.13664 0.00000 0.00000 0.00000
1.43066 0.19219 0.19219 0.19219 0.00000 0.00000 0.00000
1.63504 0.28316 0.28316 0.28316 0.00000 0.00000 0.00000
1.83942 0.45814 0.45814 0.45814 0.00000 0.00000 0.00000
2.04380 0.91227 0.91227 0.91227 0.00000 0.00000 0.00000
2.24818 3.17776 3.17776 3.17776 0.00000 0.00000 -0.00000
2.45256 5.28869 5.28869 5.28869 0.00000 0.00000 0.00000
2.65694 8.78621 8.78621 8.78621 0.00000 -0.00000 -0.00000
2.86133 11.89024 11.89024 11.89024 0.00000 -0.00000 0.00000
3.06571 6.47525 6.47525 6.47525 0.00000 -0.00000 0.00000
3.27009 4.80863 4.80863 4.80863 0.00000 0.00000 0.00000
3.47447 5.11108 5.11108 5.11108 0.00000 0.00000 -0.00000
3.67885 5.18011 5.18011 5.18011 0.00000 0.00000 -0.00000
3.88323 3.68160 3.68160 3.68160 0.00000 0.00000 0.00000
4.08761 3.85142 3.85142 3.85142 -0.00000 0.00000 0.00000
4.29199 2.71233 2.71233 2.71233 -0.00000 -0.00000 0.00000
4.49637 2.23598 2.23598 2.23598 -0.00000 -0.00000 0.00000
4.70075 1.82878 1.82878 1.82878 0.00000 0.00000 -0.00000
4.90513 2.16375 2.16375 2.16375 0.00000 0.00000 -0.00000
5.10951 2.27670 2.27670 2.27670 0.00000 0.00000 0.00000
5.31389 2.10115 2.10115 2.10115 0.00000 0.00000 -0.00000
5.51827 1.14879 1.14879 1.14879 0.00000 0.00000 -0.00000
5.72265 0.97371 0.97371 0.97371 0.00000 0.00000 -0.00000
5.92703 1.30505 1.30505 1.30505 0.00000 0.00000 -0.00000
6.13141 1.60832 1.60832 1.60832 -0.00000 -0.00000 0.00000
6.33579 1.73846 1.73846 1.73846 -0.00000 -0.00000 0.00000
6.54017 2.79571 2.79571 2.79571 0.00000 0.00000 0.00000
6.74455 3.29495 3.29495 3.29495 0.00000 0.00000 -0.00000
6.94893 3.75101 3.75101 3.75101 0.00000 0.00000 -0.00000
7.15331 4.32228 4.32228 4.32228 -0.00000 -0.00000 0.00000
7.35769 4.30888 4.30888 4.30888 -0.00000 -0.00000 0.00000
7.56207 3.78650 3.78650 3.78650 -0.00000 -0.00000 0.00000
7.76645 4.11979 4.11979 4.11979 0.00000 0.00000 0.00000
7.97083 3.83917 3.83917 3.83917 -0.00000 -0.00000 0.00000
8.17522 2.96062 2.96062 2.96062 -0.00000 -0.00000 0.00000
8.37960 2.68697 2.68697 2.68697 0.00000 -0.00000 0.00000
8.58398 2.84191 2.84191 2.84191 0.00000 0.00000 0.00000
8.78836 2.45715 2.45715 2.45715 -0.00000 -0.00000 0.00000
8.99274 2.53850 2.53850 2.53850 0.00000 -0.00000 0.00000
9.19712 3.17438 3.17438 3.17438 0.00000 0.00000 0.00000
9.40150 3.30182 3.30182 3.30182 0.00000 0.00000 0.00000
9.60588 2.77766 2.77766 2.77766 0.00000 0.00000 0.00000
9.81026 2.88206 2.88206 2.88206 0.00000 0.00000 0.00000
10.01464 3.25360 3.25360 3.25360 0.00000 0.00000 0.00000
10.21902 3.34548 3.34548 3.34548 -0.00000 -0.00000 0.00000
10.42340 2.79109 2.79109 2.79109 -0.00000 -0.00000 0.00000
10.62778 2.46472 2.46472 2.46472 -0.00000 0.00000 0.00000
10.83216 2.67827 2.67827 2.67827 0.00000 0.00000 -0.00000
11.03654 2.68989 2.68989 2.68989 -0.00000 -0.00000 0.00000
11.24092 1.91588 1.91588 1.91588 0.00000 0.00000 0.00000
11.44530 1.81285 1.81285 1.81285 0.00000 0.00000 0.00000
11.64968 1.77051 1.77051 1.77051 0.00000 0.00000 -0.00000
11.85406 1.74873 1.74873 1.74873 0.00000 0.00000 0.00000
12.05844 1.94365 1.94365 1.94365 -0.00000 -0.00000 0.00000
12.26282 1.84697 1.84697 1.84697 -0.00000 -0.00000 0.00000
12.46720 2.40235 2.40235 2.40235 0.00000 -0.00000 0.00000
12.67158 2.35517 2.35517 2.35517 0.00000 0.00000 0.00000
12.87596 2.55996 2.55996 2.55996 0.00000 0.00000 -0.00000
13.08034 2.93049 2.93049 2.93049 -0.00000 -0.00000 -0.00000
13.28472 3.20780 3.20780 3.20780 -0.00000 -0.00000 0.00000
13.48910 2.95258 2.95258 2.95258 -0.00000 -0.00000 -0.00000
13.69349 3.35818 3.35818 3.35818 -0.00000 0.00000 -0.00000
13.89787 2.63768 2.63768 2.63768 0.00000 0.00000 -0.00000
14.10225 2.42475 2.42475 2.42475 0.00000 0.00000 0.00000
14.30663 2.16702 2.16702 2.16702 -0.00000 0.00000 0.00000
14.51101 2.13841 2.13841 2.13841 0.00000 -0.00000 -0.00000
14.71539 2.18317 2.18317 2.18317 0.00000 -0.00000 -0.00000
14.91977 1.85792 1.85792 1.85792 0.00000 0.00000 -0.00000
15.12415 1.45003 1.45003 1.45003 -0.00000 -0.00000 -0.00000
15.32853 1.24494 1.24494 1.24494 -0.00000 -0.00000 0.00000
15.53291 1.09777 1.09777 1.09777 -0.00000 -0.00000 0.00000
15.73729 0.96472 0.96472 0.96472 0.00000 -0.00000 0.00000
15.94167 1.01106 1.01106 1.01106 0.00000 -0.00000 -0.00000
16.14605 1.18599 1.18599 1.18599 0.00000 0.00000 -0.00000
16.35043 0.94966 0.94966 0.94966 0.00000 0.00000 0.00000
16.55481 0.90268 0.90268 0.90268 0.00000 -0.00000 -0.00000
16.75919 0.86084 0.86084 0.86084 -0.00000 0.00000 -0.00000
16.96357 0.77282 0.77282 0.77282 -0.00000 -0.00000 0.00000
17.16795 0.81010 0.81010 0.81010 0.00000 0.00000 0.00000
17.37233 0.75380 0.75380 0.75380 0.00000 0.00000 -0.00000
17.57671 0.69562 0.69562 0.69562 0.00000 0.00000 -0.00000
17.78109 0.68636 0.68636 0.68636 0.00000 0.00000 0.00000
17.98547 0.56521 0.56521 0.56521 0.00000 0.00000 -0.00000
18.18985 0.62773 0.62773 0.62773 0.00000 0.00000 -0.00000
18.39423 0.49030 0.49030 0.49030 -0.00000 -0.00000 0.00000
18.59861 0.46421 0.46421 0.46421 -0.00000 -0.00000 0.00000
18.80299 0.48345 0.48345 0.48345 0.00000 0.00000 0.00000
19.00737 0.44299 0.44299 0.44299 -0.00000 -0.00000 0.00000
19.21176 0.42483 0.42483 0.42483 -0.00000 -0.00000 0.00000
19.41614 0.41409 0.41409 0.41409 -0.00000 0.00000 -0.00000
19.62052 0.40444 0.40444 0.40444 0.00000 0.00000 0.00000
19.82490 0.45369 0.45369 0.45369 -0.00000 0.00000 0.00000
20.02928 0.55088 0.55088 0.55088 0.00000 0.00000 0.00000
20.23366 0.51492 0.51492 0.51492 0.00000 0.00000 0.00000
20.43804 0.47607 0.47607 0.47607 0.00000 0.00000 -0.00000
20.64242 0.46344 0.46344 0.46344 -0.00000 -0.00000 -0.00000
20.84680 0.45312 0.45312 0.45312 -0.00000 -0.00000 -0.00000
21.05118 0.41254 0.41254 0.41254 0.00000 -0.00000 -0.00000
21.25556 0.44514 0.44514 0.44514 -0.00000 -0.00000 0.00000
21.45994 0.39285 0.39285 0.39285 -0.00000 -0.00000 0.00000
21.66432 0.34240 0.34240 0.34240 -0.00000 -0.00000 -0.00000
21.86870 0.34372 0.34372 0.34372 0.00000 0.00000 -0.00000
22.07308 0.32622 0.32622 0.32622 -0.00000 0.00000 0.00000
22.27746 0.29303 0.29303 0.29303 -0.00000 -0.00000 0.00000
22.48184 0.32364 0.32364 0.32364 0.00000 0.00000 -0.00000
22.68622 0.30038 0.30038 0.30038 0.00000 0.00000 -0.00000
22.89060 0.25483 0.25483 0.25483 0.00000 0.00000 0.00000
23.09498 0.24508 0.24508 0.24508 0.00000 -0.00000 0.00000
23.29936 0.23741 0.23741 0.23741 -0.00000 0.00000 -0.00000
23.50374 0.22824 0.22824 0.22824 0.00000 0.00000 -0.00000
23.70812 0.20805 0.20805 0.20805 -0.00000 -0.00000 0.00000
23.91250 0.20206 0.20206 0.20206 -0.00000 0.00000 0.00000
24.11688 0.21123 0.21123 0.21123 -0.00000 0.00000 0.00000
24.32126 0.21513 0.21513 0.21513 0.00000 0.00000 0.00000
24.52565 0.17968 0.17968 0.17968 0.00000 0.00000 -0.00000
24.73003 0.21480 0.21480 0.21480 0.00000 0.00000 -0.00000
24.93441 0.24473 0.24473 0.24473 0.00000 0.00000 0.00000
25.13879 0.27405 0.27405 0.27405 0.00000 -0.00000 -0.00000
25.34317 0.21426 0.21426 0.21426 0.00000 0.00000 -0.00000
25.54755 0.22179 0.22179 0.22179 0.00000 0.00000 -0.00000
25.75193 0.24016 0.24016 0.24016 -0.00000 -0.00000 0.00000
25.95631 0.24293 0.24293 0.24293 -0.00000 -0.00000 0.00000
26.16069 0.21674 0.21674 0.21674 0.00000 -0.00000 0.00000
26.36507 0.23792 0.23792 0.23792 0.00000 -0.00000 0.00000
26.56945 0.18674 0.18674 0.18674 -0.00000 -0.00000 0.00000
26.77383 0.18330 0.18330 0.18330 -0.00000 -0.00000 0.00000
26.97821 0.14759 0.14759 0.14759 -0.00000 -0.00000 0.00000
27.18259 0.10958 0.10958 0.10958 -0.00000 0.00000 -0.00000
27.38697 0.09112 0.09112 0.09112 0.00000 -0.00000 -0.00000
27.59135 0.08740 0.08740 0.08740 0.00000 0.00000 -0.00000
27.79573 0.07821 0.07821 0.07821 0.00000 -0.00000 -0.00000
28.00011 0.07584 0.07584 0.07584 0.00000 0.00000 -0.00000
28.20449 0.07497 0.07497 0.07497 0.00000 0.00000 -0.00000
28.40887 0.06650 0.06650 0.06650 0.00000 0.00000 0.00000
28.61325 0.06851 0.06851 0.06851 -0.00000 -0.00000 0.00000
28.81763 0.06715 0.06715 0.06715 -0.00000 0.00000 -0.00000
29.02201 0.06305 0.06305 0.06305 -0.00000 -0.00000 -0.00000
29.22639 0.06521 0.06521 0.06521 -0.00000 -0.00000 0.00000
29.43077 0.05842 0.05842 0.05842 -0.00000 -0.00000 0.00000
29.63515 0.04827 0.04827 0.04827 -0.00000 -0.00000 0.00000
29.83953 0.03923 0.03923 0.03923 -0.00000 0.00000 -0.00000
30.04392 0.03584 0.03584 0.03584 -0.00000 -0.00000 -0.00000
30.24830 0.03213 0.03213 0.03213 0.00000 -0.00000 0.00000
30.45268 0.02679 0.02679 0.02679 0.00000 -0.00000 0.00000
30.65706 0.03063 0.03063 0.03063 0.00000 0.00000 0.00000
30.86144 0.03589 0.03589 0.03589 -0.00000 0.00000 0.00000
31.06582 0.03016 0.03016 0.03016 -0.00000 -0.00000 0.00000
31.27020 0.03394 0.03394 0.03394 0.00000 0.00000 0.00000
31.47458 0.03310 0.03310 0.03310 -0.00000 -0.00000 -0.00000
31.67896 0.02887 0.02887 0.02887 -0.00000 -0.00000 -0.00000
31.88334 0.02955 0.02955 0.02955 -0.00000 0.00000 -0.00000
32.08772 0.03250 0.03250 0.03250 0.00000 0.00000 -0.00000
32.29210 0.03416 0.03416 0.03416 0.00000 0.00000 -0.00000
32.49648 0.02991 0.02991 0.02991 0.00000 0.00000 -0.00000
32.70086 0.03472 0.03472 0.03472 -0.00000 -0.00000 -0.00000
32.90524 0.02668 0.02668 0.02668 -0.00000 -0.00000 0.00000
33.10962 0.02344 0.02344 0.02344 -0.00000 -0.00000 -0.00000
33.31400 0.02970 0.02970 0.02970 -0.00000 -0.00000 -0.00000
33.51838 0.01897 0.01897 0.01897 -0.00000 0.00000 -0.00000
33.72276 0.03143 0.03143 0.03143 -0.00000 0.00000 -0.00000
33.92714 0.02280 0.02280 0.02280 0.00000 0.00000 -0.00000
34.13152 0.02726 0.02726 0.02726 0.00000 -0.00000 -0.00000
34.33590 0.01693 0.01693 0.01693 0.00000 0.00000 -0.00000
34.54028 0.01477 0.01477 0.01477 0.00000 0.00000 -0.00000
34.74466 0.01346 0.01346 0.01346 0.00000 0.00000 -0.00000
34.94904 0.01858 0.01858 0.01858 0.00000 0.00000 0.00000
35.15342 0.02598 0.02598 0.02598 0.00000 0.00000 -0.00000
35.35781 0.02476 0.02476 0.02476 0.00000 0.00000 -0.00000
35.56219 0.02466 0.02466 0.02466 0.00000 0.00000 -0.00000
35.76657 0.03592 0.03592 0.03592 0.00000 -0.00000 -0.00000
35.97095 0.02559 0.02559 0.02559 0.00000 -0.00000 -0.00000
36.17533 0.02155 0.02155 0.02155 0.00000 0.00000 -0.00000
36.37971 0.02225 0.02225 0.02225 0.00000 0.00000 -0.00000
36.58409 0.01711 0.01711 0.01711 0.00000 -0.00000 -0.00000
36.78847 0.01971 0.01971 0.01971 0.00000 0.00000 -0.00000
36.99285 0.01913 0.01913 0.01913 0.00000 0.00000 -0.00000
37.19723 0.01551 0.01551 0.01551 0.00000 0.00000 -0.00000
37.40161 0.02511 0.02511 0.02511 -0.00000 0.00000 0.00000
37.60599 0.03369 0.03369 0.03369 0.00000 0.00000 -0.00000
37.81037 0.03038 0.03038 0.03038 -0.00000 0.00000 -0.00000
38.01475 0.02475 0.02475 0.02475 0.00000 0.00000 -0.00000
38.21913 0.02285 0.02285 0.02285 -0.00000 0.00000 0.00000
38.42351 0.02735 0.02735 0.02735 -0.00000 0.00000 -0.00000
38.62789 0.03098 0.03098 0.03098 -0.00000 0.00000 -0.00000
38.83227 0.02541 0.02541 0.02541 -0.00000 -0.00000 0.00000
39.03665 0.02536 0.02536 0.02536 -0.00000 -0.00000 0.00000
39.24103 0.01523 0.01523 0.01523 -0.00000 -0.00000 0.00000
39.44541 0.02129 0.02129 0.02129 -0.00000 -0.00000 0.00000
39.64979 0.03129 0.03129 0.03129 0.00000 -0.00000 0.00000
39.85417 0.03673 0.03673 0.03673 -0.00000 -0.00000 0.00000
40.05855 0.02831 0.02831 0.02831 0.00000 0.00000 -0.00000
40.26293 0.04194 0.04194 0.04194 0.00000 0.00000 -0.00000
40.46731 0.02741 0.02741 0.02741 0.00000 0.00000 -0.00000
40.67169 0.03238 0.03238 0.03238 0.00000 -0.00000 -0.00000
40.87608 0.03316 0.03316 0.03316 0.00000 -0.00000 -0.00000
41.08046 0.03948 0.03948 0.03948 0.00000 0.00000 -0.00000
41.28484 0.03737 0.03737 0.03737 -0.00000 0.00000 -0.00000
41.48922 0.03502 0.03502 0.03502 0.00000 0.00000 -0.00000
41.69360 0.03899 0.03899 0.03899 -0.00000 -0.00000 -0.00000
41.89798 0.02814 0.02814 0.02814 0.00000 0.00000 0.00000
42.10236 0.02875 0.02875 0.02875 0.00000 0.00000 -0.00000
42.30674 0.03089 0.03089 0.03089 0.00000 -0.00000 0.00000
42.51112 0.03415 0.03415 0.03415 -0.00000 0.00000 0.00000
42.71550 0.04197 0.04197 0.04197 0.00000 0.00000 -0.00000
42.91988 0.03789 0.03789 0.03789 0.00000 0.00000 0.00000
43.12426 0.03464 0.03464 0.03464 -0.00000 -0.00000 -0.00000
43.32864 0.03907 0.03907 0.03907 -0.00000 -0.00000 0.00000
43.53302 0.04490 0.04490 0.04490 -0.00000 -0.00000 0.00000
43.73740 0.04732 0.04732 0.04732 -0.00000 -0.00000 -0.00000
43.94178 0.03922 0.03922 0.03922 -0.00000 -0.00000 -0.00000
44.14616 0.04315 0.04315 0.04315 -0.00000 0.00000 0.00000
44.35054 0.03670 0.03670 0.03670 -0.00000 -0.00000 0.00000
44.55492 0.03524 0.03524 0.03524 0.00000 0.00000 -0.00000
44.75930 0.03463 0.03463 0.03463 0.00000 0.00000 -0.00000
44.96368 0.04387 0.04387 0.04387 -0.00000 0.00000 0.00000
45.16806 0.02973 0.02973 0.02973 -0.00000 -0.00000 0.00000
45.37244 0.02688 0.02688 0.02688 -0.00000 -0.00000 -0.00000
45.57682 0.02562 0.02562 0.02562 -0.00000 -0.00000 0.00000
45.78120 0.02416 0.02416 0.02416 0.00000 -0.00000 -0.00000
45.98558 0.02278 0.02278 0.02278 -0.00000 -0.00000 0.00000
46.18996 0.01550 0.01550 0.01550 -0.00000 -0.00000 0.00000
46.39435 0.01988 0.01988 0.01988 -0.00000 -0.00000 0.00000
46.59873 0.02132 0.02132 0.02132 -0.00000 -0.00000 0.00000
46.80311 0.02138 0.02138 0.02138 -0.00000 -0.00000 0.00000
47.00749 0.01970 0.01970 0.01970 -0.00000 0.00000 0.00000
47.21187 0.01618 0.01618 0.01618 -0.00000 0.00000 -0.00000
47.41625 0.01326 0.01326 0.01326 -0.00000 -0.00000 -0.00000
47.62063 0.01389 0.01389 0.01389 -0.00000 -0.00000 0.00000
47.82501 0.01507 0.01507 0.01507 -0.00000 -0.00000 0.00000
48.02939 0.01591 0.01591 0.01591 0.00000 0.00000 0.00000
48.23377 0.01341 0.01341 0.01341 -0.00000 0.00000 -0.00000
48.43815 0.01174 0.01174 0.01174 0.00000 -0.00000 -0.00000
48.64253 0.01114 0.01114 0.01114 0.00000 -0.00000 0.00000
48.84691 0.01090 0.01090 0.01090 0.00000 -0.00000 0.00000
49.05129 0.01028 0.01028 0.01028 0.00000 -0.00000 0.00000
49.25567 0.00946 0.00946 0.00946 -0.00000 0.00000 0.00000
49.46005 0.00754 0.00754 0.00754 -0.00000 0.00000 0.00000
49.66443 0.00667 0.00667 0.00667 -0.00000 0.00000 0.00000
49.86881 0.00479 0.00479 0.00479 0.00000 -0.00000 0.00000
50.07319 0.00360 0.00360 0.00360 0.00000 0.00000 0.00000
50.27757 0.00233 0.00233 0.00233 0.00000 0.00000 0.00000
50.48195 0.00229 0.00229 0.00229 0.00000 0.00000 0.00000
50.68633 0.00134 0.00134 0.00134 0.00000 0.00000 0.00000
50.89071 0.00127 0.00127 0.00127 0.00000 0.00000 0.00000
51.09509 0.00118 0.00118 0.00118 0.00000 -0.00000 0.00000
51.29947 0.00088 0.00088 0.00088 0.00000 0.00000 0.00000
51.50385 0.00079 0.00079 0.00079 0.00000 0.00000 0.00000
51.70824 0.00074 0.00074 0.00074 0.00000 0.00000 0.00000
51.91262 0.00071 0.00071 0.00071 0.00000 0.00000 0.00000
52.11700 0.00068 0.00068 0.00068 0.00000 0.00000 0.00000
52.32138 0.00065 0.00065 0.00065 0.00000 0.00000 0.00000
52.52576 0.00063 0.00063 0.00063 0.00000 0.00000 0.00000
52.73014 0.00061 0.00061 0.00061 0.00000 0.00000 0.00000
52.93452 0.00060 0.00060 0.00060 0.00000 0.00000 0.00000
53.13890 0.00058 0.00058 0.00058 0.00000 0.00000 0.00000
53.34328 0.00057 0.00057 0.00057 0.00000 0.00000 0.00000
53.54766 0.00055 0.00055 0.00055 0.00000 0.00000 0.00000
53.75204 0.00054 0.00054 0.00054 0.00000 0.00000 0.00000
53.95642 0.00053 0.00053 0.00053 0.00000 0.00000 0.00000
54.16080 0.00052 0.00052 0.00052 0.00000 0.00000 0.00000
54.36518 0.00051 0.00051 0.00051 0.00000 0.00000 0.00000
54.56956 0.00050 0.00050 0.00050 0.00000 0.00000 0.00000
54.77394 0.00049 0.00049 0.00049 0.00000 0.00000 0.00000
54.97832 0.00048 0.00048 0.00048 0.00000 0.00000 0.00000
55.18270 0.00047 0.00047 0.00047 0.00000 0.00000 0.00000
55.38708 0.00046 0.00046 0.00046 0.00000 0.00000 0.00000
55.59146 0.00045 0.00045 0.00045 0.00000 0.00000 0.00000
55.79584 0.00044 0.00044 0.00044 0.00000 0.00000 0.00000
56.00022 0.00044 0.00044 0.00044 0.00000 0.00000 0.00000
56.20460 0.00043 0.00043 0.00043 0.00000 0.00000 0.00000
56.40898 0.00042 0.00042 0.00042 0.00000 0.00000 0.00000
56.61336 0.00042 0.00042 0.00042 0.00000 0.00000 0.00000
56.81774 0.00041 0.00041 0.00041 0.00000 0.00000 0.00000
57.02212 0.00040 0.00040 0.00040 0.00000 0.00000 0.00000
57.22651 0.00040 0.00040 0.00040 0.00000 0.00000 0.00000
57.43089 0.00039 0.00039 0.00039 0.00000 0.00000 0.00000
57.63527 0.00039 0.00039 0.00039 0.00000 0.00000 0.00000
57.83965 0.00038 0.00038 0.00038 0.00000 0.00000 0.00000
58.04403 0.00037 0.00037 0.00037 0.00000 0.00000 0.00000
58.24841 0.00037 0.00037 0.00037 0.00000 0.00000 0.00000
58.45279 0.00036 0.00036 0.00036 0.00000 0.00000 0.00000
58.65717 0.00036 0.00036 0.00036 0.00000 0.00000 0.00000
58.86155 0.00035 0.00035 0.00035 0.00000 0.00000 0.00000
59.06593 0.00035 0.00035 0.00035 0.00000 0.00000 0.00000
59.27031 0.00034 0.00034 0.00034 0.00000 0.00000 0.00000
59.47469 0.00034 0.00034 0.00034 0.00000 0.00000 0.00000
59.67907 0.00033 0.00033 0.00033 0.00000 0.00000 0.00000
59.88345 0.00033 0.00033 0.00033 0.00000 0.00000 0.00000
60.08783 0.00033 0.00033 0.00033 0.00000 0.00000 0.00000
60.29221 0.00032 0.00032 0.00032 0.00000 0.00000 0.00000
60.49659 0.00032 0.00032 0.00032 0.00000 0.00000 0.00000
60.70097 0.00031 0.00031 0.00031 0.00000 0.00000 0.00000
60.90535 0.00031 0.00031 0.00031 0.00000 0.00000 0.00000
61.10973 0.00031 0.00031 0.00031 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 6.01235 6.01235 6.01235 0.00000 0.00000 0.00000
0.20438 6.02773 6.02773 6.02773 0.00000 0.00000 0.00000
0.40876 6.07479 6.07479 6.07479 0.00000 0.00000 0.00000
0.61314 6.15649 6.15649 6.15649 0.00000 0.00000 0.00000
0.81752 6.27839 6.27839 6.27839 0.00000 0.00000 0.00000
1.02190 6.44982 6.44982 6.44982 0.00000 0.00000 0.00000
1.22628 6.68624 6.68624 6.68624 0.00000 0.00000 0.00000
1.43066 7.01421 7.01421 7.01421 0.00000 0.00000 0.00000
1.63504 7.48297 7.48297 7.48297 0.00000 0.00000 0.00000
1.83942 8.19560 8.19560 8.19560 0.00000 0.00000 0.00000
2.04380 9.41185 9.41185 9.41185 0.00000 0.00000 0.00000
2.24818 11.53508 11.53508 11.53508 0.00000 0.00000 0.00000
2.45256 8.67879 8.67879 8.67879 -0.00000 -0.00000 0.00000
2.65694 10.41226 10.41226 10.41226 -0.00000 -0.00000 0.00000
2.86133 4.72919 4.72919 4.72919 -0.00000 0.00000 0.00000
3.06571 -0.37274 -0.37274 -0.37274 -0.00000 0.00000 -0.00000
3.27009 2.23821 2.23821 2.23821 0.00000 0.00000 -0.00000
3.47447 1.99965 1.99965 1.99965 0.00000 0.00000 -0.00000
3.67885 1.63704 1.63704 1.63704 -0.00000 -0.00000 0.00000
3.88323 0.91507 0.91507 0.91507 -0.00000 -0.00000 0.00000
4.08761 1.31032 1.31032 1.31032 -0.00000 -0.00000 0.00000
4.29199 0.87240 0.87240 0.87240 0.00000 -0.00000 -0.00000
4.49637 1.41062 1.41062 1.41062 0.00000 -0.00000 -0.00000
4.70075 1.87662 1.87662 1.87662 0.00000 0.00000 -0.00000
4.90513 2.10511 2.10511 2.10511 -0.00000 -0.00000 -0.00000
5.10951 2.18683 2.18683 2.18683 0.00000 0.00000 -0.00000
5.31389 1.78296 1.78296 1.78296 0.00000 0.00000 -0.00000
5.51827 1.82071 1.82071 1.82071 -0.00000 -0.00000 0.00000
5.72265 2.82960 2.82960 2.82960 -0.00000 -0.00000 0.00000
5.92703 3.10027 3.10027 3.10027 -0.00000 -0.00000 0.00000
6.13141 3.51794 3.51794 3.51794 -0.00000 -0.00000 0.00000
6.33579 4.06726 4.06726 4.06726 -0.00000 -0.00000 -0.00000
6.54017 4.37630 4.37630 4.37630 -0.00000 0.00000 -0.00000
6.74455 3.74591 3.74591 3.74591 -0.00000 -0.00000 -0.00000
6.94893 3.67904 3.67904 3.67904 -0.00000 -0.00000 0.00000
7.15331 3.08409 3.08409 3.08409 -0.00000 -0.00000 0.00000
7.35769 2.42362 2.42362 2.42362 -0.00000 0.00000 0.00000
7.56207 1.80998 1.80998 1.80998 0.00000 0.00000 0.00000
7.76645 1.82703 1.82703 1.82703 -0.00000 0.00000 0.00000
7.97083 0.95466 0.95466 0.95466 -0.00000 -0.00000 -0.00000
8.17522 0.89089 0.89089 0.89089 0.00000 -0.00000 -0.00000
8.37960 1.28186 1.28186 1.28186 0.00000 0.00000 0.00000
8.58398 1.13424 1.13424 1.13424 -0.00000 -0.00000 0.00000
8.78836 1.40539 1.40539 1.40539 0.00000 0.00000 -0.00000
8.99274 1.70821 1.70821 1.70821 0.00000 0.00000 -0.00000
9.19712 1.88207 1.88207 1.88207 -0.00000 -0.00000 0.00000
9.40150 1.17509 1.17509 1.17509 0.00000 0.00000 0.00000
9.60588 1.00006 1.00006 1.00006 -0.00000 -0.00000 -0.00000
9.81026 1.31234 1.31234 1.31234 -0.00000 0.00000 -0.00000
10.01464 1.17941 1.17941 1.17941 -0.00000 -0.00000 0.00000
10.21902 0.60974 0.60974 0.60974 -0.00000 -0.00000 -0.00000
10.42340 0.36941 0.36941 0.36941 0.00000 0.00000 -0.00000
10.62778 0.43513 0.43513 0.43513 0.00000 0.00000 -0.00000
10.83216 0.63757 0.63757 0.63757 0.00000 -0.00000 -0.00000
11.03654 0.14548 0.14548 0.14548 0.00000 -0.00000 -0.00000
11.24092 0.06317 0.06317 0.06317 0.00000 0.00000 -0.00000
11.44530 0.50856 0.50856 0.50856 -0.00000 0.00000 -0.00000
11.64968 0.65977 0.65977 0.65977 -0.00000 -0.00000 -0.00000
11.85406 0.92694 0.92694 0.92694 -0.00000 -0.00000 -0.00000
12.05844 1.01238 1.01238 1.01238 -0.00000 -0.00000 -0.00000
12.26282 1.19667 1.19667 1.19667 -0.00000 -0.00000 -0.00000
12.46720 1.25150 1.25150 1.25150 0.00000 0.00000 -0.00000
12.67158 1.16501 1.16501 1.16501 -0.00000 0.00000 -0.00000
12.87596 1.05565 1.05565 1.05565 -0.00000 -0.00000 -0.00000
13.08034 1.20457 1.20457 1.20457 -0.00000 -0.00000 -0.00000
13.28472 0.38969 0.38969 0.38969 0.00000 0.00000 -0.00000
13.48910 0.44906 0.44906 0.44906 0.00000 0.00000 -0.00000
13.69349 -0.17823 -0.17823 -0.17823 0.00000 0.00000 -0.00000
13.89787 -0.51781 -0.51781 -0.51781 0.00000 0.00000 0.00000
14.10225 -0.60008 -0.60008 -0.60008 0.00000 -0.00000 0.00000
14.30663 -0.63388 -0.63388 -0.63388 -0.00000 -0.00000 -0.00000
14.51101 -0.43458 -0.43458 -0.43458 0.00000 -0.00000 -0.00000
14.71539 -0.94439 -0.94439 -0.94439 -0.00000 -0.00000 0.00000
14.91977 -0.88021 -0.88021 -0.88021 -0.00000 -0.00000 0.00000
15.12415 -0.93418 -0.93418 -0.93418 -0.00000 -0.00000 0.00000
15.32853 -0.85660 -0.85660 -0.85660 -0.00000 -0.00000 0.00000
15.53291 -0.63265 -0.63265 -0.63265 0.00000 -0.00000 0.00000
15.73729 -0.47612 -0.47612 -0.47612 0.00000 -0.00000 -0.00000
15.94167 -0.25113 -0.25113 -0.25113 0.00000 0.00000 -0.00000
16.14605 -0.38284 -0.38284 -0.38284 -0.00000 -0.00000 0.00000
16.35043 -0.43578 -0.43578 -0.43578 -0.00000 0.00000 0.00000
16.55481 -0.39601 -0.39601 -0.39601 -0.00000 -0.00000 -0.00000
16.75919 -0.30086 -0.30086 -0.30086 -0.00000 -0.00000 0.00000
16.96357 -0.28392 -0.28392 -0.28392 -0.00000 -0.00000 0.00000
17.16795 -0.21839 -0.21839 -0.21839 0.00000 0.00000 -0.00000
17.37233 -0.22443 -0.22443 -0.22443 -0.00000 -0.00000 0.00000
17.57671 -0.20583 -0.20583 -0.20583 -0.00000 -0.00000 0.00000
17.78109 -0.23022 -0.23022 -0.23022 -0.00000 -0.00000 0.00000
17.98547 -0.11847 -0.11847 -0.11847 -0.00000 -0.00000 0.00000
18.18985 -0.15502 -0.15502 -0.15502 -0.00000 -0.00000 0.00000
18.39423 -0.10716 -0.10716 -0.10716 -0.00000 -0.00000 0.00000
18.59861 -0.03481 -0.03481 -0.03481 -0.00000 -0.00000 -0.00000
18.80299 0.00753 0.00753 0.00753 -0.00000 -0.00000 0.00000
19.00737 0.05058 0.05058 0.05058 -0.00000 -0.00000 0.00000
19.21176 0.08678 0.08678 0.08678 -0.00000 0.00000 -0.00000
19.41614 0.14967 0.14967 0.14967 -0.00000 0.00000 -0.00000
19.62052 0.20631 0.20631 0.20631 -0.00000 0.00000 0.00000
19.82490 0.26687 0.26687 0.26687 0.00000 0.00000 0.00000
20.02928 0.19220 0.19220 0.19220 -0.00000 -0.00000 -0.00000
20.23366 0.19715 0.19715 0.19715 -0.00000 -0.00000 -0.00000
20.43804 0.17103 0.17103 0.17103 -0.00000 -0.00000 -0.00000
20.64242 0.19584 0.19584 0.19584 -0.00000 -0.00000 -0.00000
20.84680 0.17426 0.17426 0.17426 -0.00000 -0.00000 -0.00000
21.05118 0.22082 0.22082 0.22082 -0.00000 -0.00000 0.00000
21.25556 0.20703 0.20703 0.20703 -0.00000 -0.00000 0.00000
21.45994 0.16018 0.16018 0.16018 -0.00000 0.00000 -0.00000
21.66432 0.17670 0.17670 0.17670 -0.00000 0.00000 -0.00000
21.86870 0.24389 0.24389 0.24389 -0.00000 0.00000 -0.00000
22.07308 0.22658 0.22658 0.22658 -0.00000 -0.00000 -0.00000
22.27746 0.25241 0.25241 0.25241 0.00000 -0.00000 -0.00000
22.48184 0.29485 0.29485 0.29485 0.00000 0.00000 -0.00000
22.68622 0.24747 0.24747 0.24747 -0.00000 -0.00000 0.00000
22.89060 0.27030 0.27030 0.27030 -0.00000 -0.00000 -0.00000
23.09498 0.30869 0.30869 0.30869 -0.00000 -0.00000 -0.00000
23.29936 0.32403 0.32403 0.32403 -0.00000 -0.00000 -0.00000
23.50374 0.32455 0.32455 0.32455 -0.00000 -0.00000 -0.00000
23.70812 0.35689 0.35689 0.35689 -0.00000 -0.00000 -0.00000
23.91250 0.38035 0.38035 0.38035 -0.00000 0.00000 -0.00000
24.11688 0.40291 0.40291 0.40291 0.00000 0.00000 -0.00000
24.32126 0.40120 0.40120 0.40120 0.00000 -0.00000 -0.00000
24.52565 0.43325 0.43325 0.43325 -0.00000 -0.00000 -0.00000
24.73003 0.46377 0.46377 0.46377 -0.00000 -0.00000 -0.00000
24.93441 0.47495 0.47495 0.47495 -0.00000 -0.00000 -0.00000
25.13879 0.42280 0.42280 0.42280 -0.00000 -0.00000 0.00000
25.34317 0.42322 0.42322 0.42322 -0.00000 -0.00000 0.00000
25.54755 0.46781 0.46781 0.46781 -0.00000 -0.00000 0.00000
25.75193 0.46092 0.46092 0.46092 -0.00000 -0.00000 0.00000
25.95631 0.43065 0.43065 0.43065 -0.00000 -0.00000 0.00000
26.16069 0.41757 0.41757 0.41757 -0.00000 -0.00000 0.00000
26.36507 0.42037 0.42037 0.42037 -0.00000 -0.00000 -0.00000
26.56945 0.38393 0.38393 0.38393 -0.00000 0.00000 -0.00000
26.77383 0.40838 0.40838 0.40838 -0.00000 0.00000 -0.00000
26.97821 0.39897 0.39897 0.39897 -0.00000 0.00000 -0.00000
27.18259 0.41206 0.41206 0.41206 -0.00000 -0.00000 -0.00000
27.38697 0.43912 0.43912 0.43912 -0.00000 -0.00000 -0.00000
27.59135 0.46633 0.46633 0.46633 -0.00000 0.00000 -0.00000
27.79573 0.48179 0.48179 0.48179 -0.00000 -0.00000 -0.00000
28.00011 0.49509 0.49509 0.49509 -0.00000 0.00000 -0.00000
28.20449 0.50730 0.50730 0.50730 -0.00000 -0.00000 -0.00000
28.40887 0.51967 0.51967 0.51967 -0.00000 -0.00000 -0.00000
28.61325 0.53577 0.53577 0.53577 -0.00000 -0.00000 -0.00000
28.81763 0.54016 0.54016 0.54016 -0.00000 -0.00000 -0.00000
29.02201 0.55004 0.55004 0.55004 -0.00000 -0.00000 -0.00000
29.22639 0.55807 0.55807 0.55807 -0.00000 0.00000 -0.00000
29.43077 0.55405 0.55405 0.55405 -0.00000 0.00000 -0.00000
29.63515 0.56198 0.56198 0.56198 -0.00000 -0.00000 -0.00000
29.83953 0.57440 0.57440 0.57440 -0.00000 -0.00000 -0.00000
30.04392 0.58781 0.58781 0.58781 -0.00000 -0.00000 -0.00000
30.24830 0.59696 0.59696 0.59696 -0.00000 -0.00000 -0.00000
30.45268 0.61131 0.61131 0.61131 -0.00000 -0.00000 -0.00000
30.65706 0.62735 0.62735 0.62735 -0.00000 -0.00000 -0.00000
30.86144 0.62590 0.62590 0.62590 -0.00000 -0.00000 -0.00000
31.06582 0.63806 0.63806 0.63806 -0.00000 -0.00000 -0.00000
31.27020 0.64437 0.64437 0.64437 -0.00000 -0.00000 -0.00000
31.47458 0.64927 0.64927 0.64927 -0.00000 -0.00000 -0.00000
31.67896 0.65460 0.65460 0.65460 -0.00000 -0.00000 -0.00000
31.88334 0.66396 0.66396 0.66396 -0.00000 -0.00000 -0.00000
32.08772 0.67089 0.67089 0.67089 -0.00000 -0.00000 -0.00000
32.29210 0.67271 0.67271 0.67271 -0.00000 -0.00000 -0.00000
32.49648 0.67787 0.67787 0.67787 -0.00000 -0.00000 -0.00000
32.70086 0.68143 0.68143 0.68143 -0.00000 -0.00000 -0.00000
32.90524 0.68363 0.68363 0.68363 -0.00000 -0.00000 -0.00000
33.10962 0.69239 0.69239 0.69239 -0.00000 0.00000 -0.00000
33.31400 0.69627 0.69627 0.69627 -0.00000 0.00000 -0.00000
33.51838 0.70464 0.70464 0.70464 -0.00000 0.00000 -0.00000
33.72276 0.71064 0.71064 0.71064 -0.00000 -0.00000 -0.00000
33.92714 0.71200 0.71200 0.71200 -0.00000 -0.00000 -0.00000
34.13152 0.71148 0.71148 0.71148 -0.00000 -0.00000 -0.00000
34.33590 0.71850 0.71850 0.71850 -0.00000 -0.00000 -0.00000
34.54028 0.72655 0.72655 0.72655 -0.00000 0.00000 -0.00000
34.74466 0.73692 0.73692 0.73692 -0.00000 0.00000 -0.00000
34.94904 0.74466 0.74466 0.74466 -0.00000 -0.00000 -0.00000
35.15342 0.75168 0.75168 0.75168 -0.00000 0.00000 -0.00000
35.35781 0.74398 0.74398 0.74398 -0.00000 -0.00000 -0.00000
35.56219 0.75605 0.75605 0.75605 -0.00000 -0.00000 -0.00000
35.76657 0.75692 0.75692 0.75692 -0.00000 -0.00000 -0.00000
35.97095 0.74697 0.74697 0.74697 -0.00000 -0.00000 -0.00000
36.17533 0.75589 0.75589 0.75589 -0.00000 -0.00000 -0.00000
36.37971 0.75811 0.75811 0.75811 -0.00000 -0.00000 -0.00000
36.58409 0.76564 0.76564 0.76564 -0.00000 -0.00000 -0.00000
36.78847 0.77152 0.77152 0.77152 -0.00000 0.00000 -0.00000
36.99285 0.77270 0.77270 0.77270 -0.00000 -0.00000 -0.00000
37.19723 0.78139 0.78139 0.78139 -0.00000 -0.00000 -0.00000
37.40161 0.79454 0.79454 0.79454 -0.00000 -0.00000 -0.00000
37.60599 0.78350 0.78350 0.78350 -0.00000 -0.00000 -0.00000
37.81037 0.78543 0.78543 0.78543 -0.00000 -0.00000 -0.00000
38.01475 0.78433 0.78433 0.78433 -0.00000 -0.00000 -0.00000
38.21913 0.79340 0.79340 0.79340 -0.00000 -0.00000 -0.00000
38.42351 0.79500 0.79500 0.79500 -0.00000 -0.00000 -0.00000
38.62789 0.79700 0.79700 0.79700 -0.00000 -0.00000 -0.00000
38.83227 0.79481 0.79481 0.79481 -0.00000 -0.00000 -0.00000
39.03665 0.79431 0.79431 0.79431 -0.00000 -0.00000 -0.00000
39.24103 0.80400 0.80400 0.80400 -0.00000 -0.00000 -0.00000
39.44541 0.81567 0.81567 0.81567 -0.00000 -0.00000 -0.00000
39.64979 0.82181 0.82181 0.82181 -0.00000 -0.00000 -0.00000
39.85417 0.81233 0.81233 0.81233 -0.00000 0.00000 -0.00000
40.05855 0.81568 0.81568 0.81568 -0.00000 0.00000 -0.00000
40.26293 0.81239 0.81239 0.81239 -0.00000 -0.00000 -0.00000
40.46731 0.81607 0.81607 0.81607 -0.00000 -0.00000 0.00000
40.67169 0.81784 0.81784 0.81784 -0.00000 -0.00000 0.00000
40.87608 0.82510 0.82510 0.82510 -0.00000 -0.00000 -0.00000
41.08046 0.82121 0.82121 0.82121 -0.00000 -0.00000 -0.00000
41.28484 0.82115 0.82115 0.82115 -0.00000 -0.00000 0.00000
41.48922 0.82298 0.82298 0.82298 -0.00000 -0.00000 0.00000
41.69360 0.81944 0.81944 0.81944 -0.00000 -0.00000 0.00000
41.89798 0.81776 0.81776 0.81776 -0.00000 -0.00000 -0.00000
42.10236 0.83172 0.83172 0.83172 -0.00000 -0.00000 0.00000
42.30674 0.82891 0.82891 0.82891 -0.00000 -0.00000 0.00000
42.51112 0.83657 0.83657 0.83657 -0.00000 -0.00000 -0.00000
42.71550 0.83218 0.83218 0.83218 -0.00000 -0.00000 -0.00000
42.91988 0.82821 0.82821 0.82821 -0.00000 -0.00000 -0.00000
43.12426 0.83463 0.83463 0.83463 -0.00000 -0.00000 -0.00000
43.32864 0.83820 0.83820 0.83820 -0.00000 -0.00000 -0.00000
43.53302 0.83575 0.83575 0.83575 -0.00000 -0.00000 -0.00000
43.73740 0.83047 0.83047 0.83047 -0.00000 -0.00000 -0.00000
43.94178 0.83282 0.83282 0.83282 -0.00000 0.00000 0.00000
44.14616 0.82292 0.82292 0.82292 -0.00000 -0.00000 0.00000
44.35054 0.82675 0.82675 0.82675 0.00000 0.00000 -0.00000
44.55492 0.82940 0.82940 0.82940 -0.00000 0.00000 -0.00000
44.75930 0.83415 0.83415 0.83415 -0.00000 -0.00000 -0.00000
44.96368 0.82606 0.82606 0.82606 -0.00000 -0.00000 0.00000
45.16806 0.82034 0.82034 0.82034 -0.00000 -0.00000 -0.00000
45.37244 0.82511 0.82511 0.82511 -0.00000 -0.00000 -0.00000
45.57682 0.82936 0.82936 0.82936 -0.00000 -0.00000 -0.00000
45.78120 0.83014 0.83014 0.83014 -0.00000 -0.00000 0.00000
45.98558 0.83002 0.83002 0.83002 -0.00000 -0.00000 -0.00000
46.18996 0.83444 0.83444 0.83444 -0.00000 -0.00000 -0.00000
46.39435 0.84139 0.84139 0.84139 -0.00000 -0.00000 -0.00000
46.59873 0.84035 0.84035 0.84035 -0.00000 -0.00000 -0.00000
46.80311 0.83723 0.83723 0.83723 -0.00000 0.00000 -0.00000
47.00749 0.84167 0.84167 0.84167 -0.00000 -0.00000 -0.00000
47.21187 0.83839 0.83839 0.83839 -0.00000 -0.00000 -0.00000
47.41625 0.84312 0.84312 0.84312 -0.00000 -0.00000 -0.00000
47.62063 0.84659 0.84659 0.84659 -0.00000 -0.00000 -0.00000
47.82501 0.84966 0.84966 0.84966 0.00000 -0.00000 -0.00000
48.02939 0.84745 0.84745 0.84745 -0.00000 -0.00000 -0.00000
48.23377 0.84674 0.84674 0.84674 -0.00000 -0.00000 -0.00000
48.43815 0.85009 0.85009 0.85009 -0.00000 -0.00000 -0.00000
48.64253 0.85058 0.85058 0.85058 -0.00000 -0.00000 -0.00000
48.84691 0.85205 0.85205 0.85205 -0.00000 -0.00000 -0.00000
49.05129 0.85318 0.85318 0.85318 -0.00000 -0.00000 -0.00000
49.25567 0.85370 0.85370 0.85370 -0.00000 -0.00000 -0.00000
49.46005 0.85524 0.85524 0.85524 -0.00000 -0.00000 -0.00000
49.66443 0.85554 0.85554 0.85554 -0.00000 -0.00000 -0.00000
49.86881 0.85814 0.85814 0.85814 0.00000 -0.00000 -0.00000
50.07319 0.85945 0.85945 0.85945 -0.00000 -0.00000 -0.00000
50.27757 0.86234 0.86234 0.86234 -0.00000 -0.00000 -0.00000
50.48195 0.86405 0.86405 0.86405 -0.00000 -0.00000 -0.00000
50.68633 0.86606 0.86606 0.86606 -0.00000 -0.00000 -0.00000
50.89071 0.86831 0.86831 0.86831 -0.00000 -0.00000 -0.00000
51.09509 0.86977 0.86977 0.86977 -0.00000 -0.00000 -0.00000
51.29947 0.87155 0.87155 0.87155 -0.00000 -0.00000 -0.00000
51.50385 0.87323 0.87323 0.87323 -0.00000 -0.00000 -0.00000
51.70824 0.87479 0.87479 0.87479 -0.00000 -0.00000 -0.00000
51.91262 0.87626 0.87626 0.87626 -0.00000 -0.00000 -0.00000
52.11700 0.87768 0.87768 0.87768 -0.00000 -0.00000 -0.00000
52.32138 0.87904 0.87904 0.87904 -0.00000 -0.00000 -0.00000
52.52576 0.88035 0.88035 0.88035 -0.00000 -0.00000 -0.00000
52.73014 0.88163 0.88163 0.88163 -0.00000 -0.00000 -0.00000
52.93452 0.88286 0.88286 0.88286 -0.00000 -0.00000 -0.00000
53.13890 0.88407 0.88407 0.88407 -0.00000 -0.00000 -0.00000
53.34328 0.88524 0.88524 0.88524 -0.00000 -0.00000 -0.00000
53.54766 0.88638 0.88638 0.88638 -0.00000 -0.00000 -0.00000
53.75204 0.88750 0.88750 0.88750 -0.00000 -0.00000 -0.00000
53.95642 0.88859 0.88859 0.88859 -0.00000 -0.00000 -0.00000
54.16080 0.88966 0.88966 0.88966 -0.00000 -0.00000 -0.00000
54.36518 0.89071 0.89071 0.89071 -0.00000 -0.00000 -0.00000
54.56956 0.89173 0.89173 0.89173 -0.00000 -0.00000 -0.00000
54.77394 0.89274 0.89274 0.89274 -0.00000 -0.00000 -0.00000
54.97832 0.89372 0.89372 0.89372 -0.00000 -0.00000 -0.00000
55.18270 0.89469 0.89469 0.89469 -0.00000 -0.00000 -0.00000
55.38708 0.89564 0.89564 0.89564 -0.00000 -0.00000 -0.00000
55.59146 0.89657 0.89657 0.89657 -0.00000 -0.00000 -0.00000
55.79584 0.89749 0.89749 0.89749 -0.00000 -0.00000 -0.00000
56.00022 0.89839 0.89839 0.89839 -0.00000 -0.00000 -0.00000
56.20460 0.89928 0.89928 0.89928 -0.00000 -0.00000 -0.00000
56.40898 0.90015 0.90015 0.90015 -0.00000 -0.00000 -0.00000
56.61336 0.90101 0.90101 0.90101 -0.00000 -0.00000 -0.00000
56.81774 0.90185 0.90185 0.90185 -0.00000 -0.00000 -0.00000
57.02212 0.90268 0.90268 0.90268 -0.00000 -0.00000 -0.00000
57.22651 0.90350 0.90350 0.90350 -0.00000 -0.00000 -0.00000
57.43089 0.90431 0.90431 0.90431 -0.00000 -0.00000 -0.00000
57.63527 0.90510 0.90510 0.90510 -0.00000 -0.00000 -0.00000
57.83965 0.90588 0.90588 0.90588 -0.00000 -0.00000 -0.00000
58.04403 0.90665 0.90665 0.90665 -0.00000 -0.00000 -0.00000
58.24841 0.90741 0.90741 0.90741 -0.00000 -0.00000 -0.00000
58.45279 0.90816 0.90816 0.90816 -0.00000 -0.00000 -0.00000
58.65717 0.90890 0.90890 0.90890 -0.00000 -0.00000 -0.00000
58.86155 0.90963 0.90963 0.90963 -0.00000 -0.00000 -0.00000
59.06593 0.91034 0.91034 0.91034 -0.00000 -0.00000 -0.00000
59.27031 0.91105 0.91105 0.91105 -0.00000 -0.00000 -0.00000
59.47469 0.91175 0.91175 0.91175 -0.00000 -0.00000 -0.00000
59.67907 0.91244 0.91244 0.91244 -0.00000 -0.00000 -0.00000
59.88345 0.91312 0.91312 0.91312 -0.00000 -0.00000 -0.00000
60.08783 0.91379 0.91379 0.91379 -0.00000 -0.00000 -0.00000
60.29221 0.91445 0.91445 0.91445 -0.00000 -0.00000 -0.00000
60.49659 0.91511 0.91511 0.91511 -0.00000 -0.00000 -0.00000
60.70097 0.91575 0.91575 0.91575 -0.00000 -0.00000 -0.00000
60.90535 0.91639 0.91639 0.91639 -0.00000 -0.00000 -0.00000
61.10973 0.91702 0.91702 0.91702 -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 49.03931 49.03931 49.03931 -0.00000 -0.00000 0.00000
0.20438 4.93388 4.93388 4.93388 -0.00000 -0.00000 0.00000
0.40876 2.51371 2.51371 2.51371 -0.00000 -0.00000 0.00000
0.61314 1.73110 1.73110 1.73110 -0.00000 -0.00000 0.00000
0.81752 1.36230 1.36230 1.36230 -0.00000 -0.00000 0.00000
1.02190 1.16536 1.16536 1.16536 -0.00000 -0.00000 0.00000
1.22628 1.06393 1.06393 1.06393 -0.00000 -0.00000 0.00000
1.43066 1.03297 1.03297 1.03297 -0.00000 -0.00000 0.00000
1.63504 1.07643 1.07643 1.07643 0.00000 -0.00000 0.00000
1.83942 1.24141 1.24141 1.24141 0.00000 -0.00000 0.00000
2.04380 1.73895 1.73895 1.73895 0.00000 -0.00000 0.00000
2.24818 4.13888 4.13888 4.13888 0.00000 -0.00000 0.00000
2.45256 5.89202 5.89202 5.89202 0.00000 -0.00000 0.00000
2.65694 9.51624 9.51624 9.51624 -0.00000 -0.00000 -0.00000
2.86133 12.14004 12.14004 12.14004 -0.00000 -0.00000 0.00000
3.06571 6.35107 6.35107 6.35107 -0.00000 0.00000 0.00000
3.27009 4.88132 4.88132 4.88132 -0.00000 0.00000 0.00000
3.47447 5.16154 5.16154 5.16154 -0.00000 0.00000 -0.00000
3.67885 5.21157 5.21157 5.21157 0.00000 0.00000 -0.00000
3.88323 3.67141 3.67141 3.67141 -0.00000 -0.00000 -0.00000
4.08761 3.86506 3.86506 3.86506 -0.00000 -0.00000 0.00000
4.29199 2.70245 2.70245 2.70245 0.00000 -0.00000 0.00000
4.49637 2.25327 2.25327 2.25327 0.00000 -0.00000 0.00000
4.70075 1.86578 1.86578 1.86578 0.00000 -0.00000 0.00000
4.90513 2.20795 2.20795 2.20795 -0.00000 -0.00000 0.00000
5.10951 2.32354 2.32354 2.32354 0.00000 -0.00000 0.00000
5.31389 2.12940 2.12940 2.12940 0.00000 0.00000 0.00000
5.51827 1.17647 1.17647 1.17647 0.00000 0.00000 0.00000
5.72265 1.03840 1.03840 1.03840 -0.00000 -0.00000 0.00000
5.92703 1.37516 1.37516 1.37516 0.00000 0.00000 0.00000
6.13141 1.69057 1.69057 1.69057 0.00000 -0.00000 0.00000
6.33579 1.83646 1.83646 1.83646 0.00000 -0.00000 -0.00000
6.54017 2.90078 2.90078 2.90078 -0.00000 -0.00000 -0.00000
6.74455 3.37593 3.37593 3.37593 -0.00000 -0.00000 -0.00000
6.94893 3.82888 3.82888 3.82888 -0.00000 -0.00000 0.00000
7.15331 4.38060 4.38060 4.38060 -0.00000 -0.00000 0.00000
7.35769 4.34745 4.34745 4.34745 -0.00000 -0.00000 0.00000
7.56207 3.80638 3.80638 3.80638 -0.00000 0.00000 -0.00000
7.76645 4.14123 4.14123 4.14123 0.00000 0.00000 0.00000
7.97083 3.83633 3.83633 3.83633 0.00000 0.00000 -0.00000
8.17522 2.95678 2.95678 2.95678 -0.00000 0.00000 0.00000
8.37960 2.69353 2.69353 2.69353 0.00000 0.00000 -0.00000
8.58398 2.84385 2.84385 2.84385 -0.00000 0.00000 0.00000
8.78836 2.46601 2.46601 2.46601 0.00000 0.00000 0.00000
8.99274 2.55404 2.55404 2.55404 0.00000 -0.00000 -0.00000
9.19712 3.19421 3.19421 3.19421 0.00000 -0.00000 -0.00000
9.40150 3.30475 3.30475 3.30475 0.00000 0.00000 0.00000
9.60588 2.77678 2.77678 2.77678 -0.00000 -0.00000 0.00000
9.81026 2.88847 2.88847 2.88847 0.00000 0.00000 -0.00000
10.01464 3.25724 3.25724 3.25724 -0.00000 0.00000 -0.00000
10.21902 3.33723 3.33723 3.33723 0.00000 0.00000 -0.00000
10.42340 2.77845 2.77845 2.77845 0.00000 0.00000 -0.00000
10.62778 2.45351 2.45351 2.45351 0.00000 0.00000 -0.00000
10.83216 2.67172 2.67172 2.67172 0.00000 0.00000 -0.00000
11.03654 2.67375 2.67375 2.67375 0.00000 0.00000 -0.00000
11.24092 1.89841 1.89841 1.89841 0.00000 0.00000 0.00000
11.44530 1.80421 1.80421 1.80421 -0.00000 -0.00000 0.00000
11.64968 1.76455 1.76455 1.76455 -0.00000 0.00000 0.00000
11.85406 1.74762 1.74762 1.74762 -0.00000 0.00000 0.00000
12.05844 1.94387 1.94387 1.94387 -0.00000 -0.00000 0.00000
12.26282 1.85030 1.85030 1.85030 -0.00000 0.00000 0.00000
12.46720 2.40652 2.40652 2.40652 0.00000 0.00000 -0.00000
12.67158 2.35788 2.35788 2.35788 -0.00000 0.00000 0.00000
12.87596 2.56056 2.56056 2.56056 -0.00000 -0.00000 0.00000
13.08034 2.93416 2.93416 2.93416 -0.00000 0.00000 -0.00000
13.28472 3.19783 3.19783 3.19783 0.00000 0.00000 -0.00000
13.48910 2.94473 2.94473 2.94473 0.00000 0.00000 -0.00000
13.69349 3.34064 3.34064 3.34064 0.00000 0.00000 -0.00000
13.89787 2.61560 2.61560 2.61560 0.00000 0.00000 -0.00000
14.10225 2.40175 2.40175 2.40175 0.00000 0.00000 -0.00000
14.30663 2.14379 2.14379 2.14379 0.00000 0.00000 -0.00000
14.51101 2.11877 2.11877 2.11877 0.00000 0.00000 -0.00000
14.71539 2.15595 2.15595 2.15595 -0.00000 0.00000 0.00000
14.91977 1.83259 1.83259 1.83259 -0.00000 -0.00000 0.00000
15.12415 1.42421 1.42421 1.42421 -0.00000 -0.00000 -0.00000
15.32853 1.22038 1.22038 1.22038 -0.00000 -0.00000 0.00000
15.53291 1.07669 1.07669 1.07669 -0.00000 0.00000 -0.00000
15.73729 0.94592 0.94592 0.94592 -0.00000 -0.00000 0.00000
15.94167 0.99554 0.99554 0.99554 -0.00000 0.00000 0.00000
16.14605 1.16878 1.16878 1.16878 0.00000 0.00000 -0.00000
16.35043 0.93198 0.93198 0.93198 -0.00000 -0.00000 -0.00000
16.55481 0.88565 0.88565 0.88565 0.00000 0.00000 -0.00000
16.75919 0.84530 0.84530 0.84530 -0.00000 -0.00000 -0.00000
16.96357 0.75759 0.75759 0.75759 -0.00000 -0.00000 -0.00000
17.16795 0.79589 0.79589 0.79589 -0.00000 -0.00000 -0.00000
17.37233 0.73966 0.73966 0.73966 -0.00000 -0.00000 0.00000
17.57671 0.68184 0.68184 0.68184 -0.00000 -0.00000 0.00000
17.78109 0.67237 0.67237 0.67237 0.00000 -0.00000 0.00000
17.98547 0.55279 0.55279 0.55279 -0.00000 -0.00000 -0.00000
18.18985 0.61491 0.61491 0.61491 -0.00000 -0.00000 -0.00000
18.39423 0.47822 0.47822 0.47822 -0.00000 -0.00000 0.00000
18.59861 0.45304 0.45304 0.45304 0.00000 -0.00000 0.00000
18.80299 0.47286 0.47286 0.47286 0.00000 -0.00000 -0.00000
19.00737 0.43300 0.43300 0.43300 0.00000 0.00000 -0.00000
19.21176 0.41530 0.41530 0.41530 0.00000 -0.00000 -0.00000
19.41614 0.40534 0.40534 0.40534 -0.00000 -0.00000 -0.00000
19.62052 0.39637 0.39637 0.39637 0.00000 0.00000 0.00000
19.82490 0.44633 0.44633 0.44633 0.00000 0.00000 0.00000
20.02928 0.54272 0.54272 0.54272 0.00000 0.00000 0.00000
20.23366 0.50699 0.50699 0.50699 0.00000 0.00000 0.00000
20.43804 0.46792 0.46792 0.46792 0.00000 0.00000 -0.00000
20.64242 0.45565 0.45565 0.45565 0.00000 0.00000 -0.00000
20.84680 0.44516 0.44516 0.44516 0.00000 0.00000 0.00000
21.05118 0.40516 0.40516 0.40516 -0.00000 0.00000 -0.00000
21.25556 0.43769 0.43769 0.43769 -0.00000 -0.00000 0.00000
21.45994 0.38497 0.38497 0.38497 -0.00000 -0.00000 0.00000
21.66432 0.33474 0.33474 0.33474 -0.00000 -0.00000 0.00000
21.86870 0.33683 0.33683 0.33683 0.00000 0.00000 0.00000
22.07308 0.31918 0.31918 0.31918 -0.00000 0.00000 0.00000
22.27746 0.28629 0.28629 0.28629 -0.00000 -0.00000 0.00000
22.48184 0.31739 0.31739 0.31739 0.00000 0.00000 -0.00000
22.68622 0.29371 0.29371 0.29371 0.00000 0.00000 -0.00000
22.89060 0.24843 0.24843 0.24843 0.00000 0.00000 -0.00000
23.09498 0.23910 0.23910 0.23910 0.00000 0.00000 -0.00000
23.29936 0.23160 0.23160 0.23160 0.00000 0.00000 0.00000
23.50374 0.22246 0.22246 0.22246 -0.00000 -0.00000 0.00000
23.70812 0.20262 0.20262 0.20262 -0.00000 -0.00000 0.00000
23.91250 0.19687 0.19687 0.19687 -0.00000 -0.00000 0.00000
24.11688 0.20628 0.20628 0.20628 -0.00000 0.00000 -0.00000
24.32126 0.21019 0.21019 0.21019 -0.00000 0.00000 -0.00000
24.52565 0.17505 0.17505 0.17505 -0.00000 -0.00000 0.00000
24.73003 0.21046 0.21046 0.21046 -0.00000 -0.00000 0.00000
24.93441 0.24053 0.24053 0.24053 -0.00000 -0.00000 0.00000
25.13879 0.26942 0.26942 0.26942 -0.00000 -0.00000 0.00000
25.34317 0.20969 0.20969 0.20969 -0.00000 -0.00000 0.00000
25.54755 0.21765 0.21765 0.21765 0.00000 0.00000 -0.00000
25.75193 0.23598 0.23598 0.23598 0.00000 0.00000 -0.00000
25.95631 0.23853 0.23853 0.23853 -0.00000 0.00000 -0.00000
26.16069 0.21227 0.21227 0.21227 0.00000 -0.00000 -0.00000
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26.56945 0.18206 0.18206 0.18206 0.00000 -0.00000 -0.00000
26.77383 0.17887 0.17887 0.17887 0.00000 -0.00000 0.00000
26.97821 0.14312 0.14312 0.14312 -0.00000 -0.00000 -0.00000
27.18259 0.10524 0.10524 0.10524 -0.00000 -0.00000 -0.00000
27.38697 0.08702 0.08702 0.08702 0.00000 -0.00000 0.00000
27.59135 0.08354 0.08354 0.08354 0.00000 0.00000 0.00000
27.79573 0.07449 0.07449 0.07449 -0.00000 -0.00000 0.00000
28.00011 0.07223 0.07223 0.07223 -0.00000 0.00000 -0.00000
28.20449 0.07147 0.07147 0.07147 0.00000 0.00000 0.00000
28.40887 0.06311 0.06311 0.06311 0.00000 0.00000 -0.00000
28.61325 0.06526 0.06526 0.06526 0.00000 0.00000 -0.00000
28.81763 0.06395 0.06395 0.06395 0.00000 0.00000 -0.00000
29.02201 0.05995 0.05995 0.05995 -0.00000 0.00000 -0.00000
29.22639 0.06219 0.06219 0.06219 -0.00000 0.00000 -0.00000
29.43077 0.05538 0.05538 0.05538 -0.00000 -0.00000 -0.00000
29.63515 0.04531 0.04531 0.04531 -0.00000 -0.00000 0.00000
29.83953 0.03637 0.03637 0.03637 -0.00000 -0.00000 -0.00000
30.04392 0.03309 0.03309 0.03309 0.00000 0.00000 0.00000
30.24830 0.02946 0.02946 0.02946 0.00000 0.00000 -0.00000
30.45268 0.02423 0.02423 0.02423 0.00000 0.00000 -0.00000
30.65706 0.02820 0.02820 0.02820 0.00000 -0.00000 0.00000
30.86144 0.03346 0.03346 0.03346 -0.00000 -0.00000 0.00000
31.06582 0.02783 0.02783 0.02783 0.00000 0.00000 -0.00000
31.27020 0.03167 0.03167 0.03167 0.00000 -0.00000 -0.00000
31.47458 0.03087 0.03087 0.03087 -0.00000 -0.00000 0.00000
31.67896 0.02668 0.02668 0.02668 -0.00000 -0.00000 0.00000
31.88334 0.02744 0.02744 0.02744 -0.00000 -0.00000 0.00000
32.08772 0.03045 0.03045 0.03045 -0.00000 0.00000 0.00000
32.29210 0.03213 0.03213 0.03213 -0.00000 -0.00000 0.00000
32.49648 0.02793 0.02793 0.02793 -0.00000 0.00000 0.00000
32.70086 0.03277 0.03277 0.03277 -0.00000 -0.00000 0.00000
32.90524 0.02475 0.02475 0.02475 -0.00000 -0.00000 0.00000
33.10962 0.02158 0.02158 0.02158 -0.00000 -0.00000 0.00000
33.31400 0.02788 0.02788 0.02788 -0.00000 -0.00000 0.00000
33.51838 0.01720 0.01720 0.01720 -0.00000 -0.00000 0.00000
33.72276 0.02971 0.02971 0.02971 -0.00000 0.00000 0.00000
33.92714 0.02110 0.02110 0.02110 -0.00000 -0.00000 0.00000
34.13152 0.02556 0.02556 0.02556 0.00000 -0.00000 0.00000
34.33590 0.01529 0.01529 0.01529 0.00000 0.00000 0.00000
34.54028 0.01318 0.01318 0.01318 0.00000 0.00000 0.00000
34.74466 0.01195 0.01195 0.01195 0.00000 0.00000 -0.00000
34.94904 0.01712 0.01712 0.01712 0.00000 0.00000 -0.00000
35.15342 0.02457 0.02457 0.02457 -0.00000 0.00000 0.00000
35.35781 0.02330 0.02330 0.02330 -0.00000 0.00000 -0.00000
35.56219 0.02329 0.02329 0.02329 -0.00000 0.00000 -0.00000
35.76657 0.03457 0.03457 0.03457 -0.00000 0.00000 -0.00000
35.97095 0.02418 0.02418 0.02418 -0.00000 -0.00000 -0.00000
36.17533 0.02020 0.02020 0.02020 -0.00000 0.00000 -0.00000
36.37971 0.02092 0.02092 0.02092 -0.00000 0.00000 0.00000
36.58409 0.01583 0.01583 0.01583 -0.00000 -0.00000 0.00000
36.78847 0.01847 0.01847 0.01847 0.00000 0.00000 -0.00000
36.99285 0.01790 0.01790 0.01790 -0.00000 -0.00000 -0.00000
37.19723 0.01433 0.01433 0.01433 -0.00000 -0.00000 -0.00000
37.40161 0.02401 0.02401 0.02401 -0.00000 -0.00000 -0.00000
37.60599 0.03253 0.03253 0.03253 -0.00000 -0.00000 0.00000
37.81037 0.02925 0.02925 0.02925 0.00000 0.00000 -0.00000
38.01475 0.02361 0.02361 0.02361 -0.00000 -0.00000 0.00000
38.21913 0.02178 0.02178 0.02178 0.00000 0.00000 -0.00000
38.42351 0.02628 0.02628 0.02628 -0.00000 -0.00000 0.00000
38.62789 0.02993 0.02993 0.02993 -0.00000 0.00000 0.00000
38.83227 0.02436 0.02436 0.02436 0.00000 0.00000 0.00000
39.03665 0.02431 0.02431 0.02431 0.00000 0.00000 0.00000
39.24103 0.01423 0.01423 0.01423 -0.00000 0.00000 -0.00000
39.44541 0.02036 0.02036 0.02036 -0.00000 0.00000 -0.00000
39.64979 0.03040 0.03040 0.03040 -0.00000 0.00000 -0.00000
39.85417 0.03578 0.03578 0.03578 -0.00000 0.00000 -0.00000
40.05855 0.02739 0.02739 0.02739 -0.00000 -0.00000 -0.00000
40.26293 0.04100 0.04100 0.04100 -0.00000 -0.00000 0.00000
40.46731 0.02650 0.02650 0.02650 -0.00000 0.00000 -0.00000
40.67169 0.03148 0.03148 0.03148 0.00000 0.00000 -0.00000
40.87608 0.03231 0.03231 0.03231 0.00000 0.00000 -0.00000
41.08046 0.03861 0.03861 0.03861 0.00000 0.00000 -0.00000
41.28484 0.03650 0.03650 0.03650 0.00000 0.00000 0.00000
41.48922 0.03416 0.03416 0.03416 -0.00000 -0.00000 0.00000
41.69360 0.03812 0.03812 0.03812 0.00000 0.00000 0.00000
41.89798 0.02727 0.02727 0.02727 -0.00000 -0.00000 -0.00000
42.10236 0.02795 0.02795 0.02795 0.00000 -0.00000 -0.00000
42.30674 0.03008 0.03008 0.03008 -0.00000 -0.00000 -0.00000
42.51112 0.03339 0.03339 0.03339 -0.00000 -0.00000 -0.00000
42.71550 0.04118 0.04118 0.04118 -0.00000 -0.00000 -0.00000
42.91988 0.03708 0.03708 0.03708 0.00000 -0.00000 -0.00000
43.12426 0.03387 0.03387 0.03387 0.00000 -0.00000 0.00000
43.32864 0.03832 0.03832 0.03832 0.00000 -0.00000 -0.00000
43.53302 0.04415 0.04415 0.04415 0.00000 0.00000 -0.00000
43.73740 0.04655 0.04655 0.04655 0.00000 0.00000 -0.00000
43.94178 0.03847 0.03847 0.03847 0.00000 0.00000 -0.00000
44.14616 0.04235 0.04235 0.04235 0.00000 0.00000 -0.00000
44.35054 0.03592 0.03592 0.03592 0.00000 0.00000 -0.00000
44.55492 0.03447 0.03447 0.03447 0.00000 0.00000 -0.00000
44.75930 0.03389 0.03389 0.03389 0.00000 0.00000 0.00000
44.96368 0.04309 0.04309 0.04309 0.00000 0.00000 -0.00000
45.16806 0.02893 0.02893 0.02893 -0.00000 -0.00000 0.00000
45.37244 0.02610 0.02610 0.02610 -0.00000 -0.00000 0.00000
45.57682 0.02487 0.02487 0.02487 -0.00000 -0.00000 0.00000
45.78120 0.02342 0.02342 0.02342 -0.00000 -0.00000 0.00000
45.98558 0.02204 0.02204 0.02204 -0.00000 -0.00000 0.00000
46.18996 0.01478 0.01478 0.01478 -0.00000 -0.00000 0.00000
46.39435 0.01920 0.01920 0.01920 -0.00000 -0.00000 0.00000
46.59873 0.02064 0.02064 0.02064 -0.00000 -0.00000 0.00000
46.80311 0.02068 0.02068 0.02068 -0.00000 -0.00000 0.00000
47.00749 0.01903 0.01903 0.01903 0.00000 0.00000 -0.00000
47.21187 0.01550 0.01550 0.01550 -0.00000 -0.00000 -0.00000
47.41625 0.01260 0.01260 0.01260 0.00000 -0.00000 -0.00000
47.62063 0.01325 0.01325 0.01325 -0.00000 -0.00000 -0.00000
47.82501 0.01444 0.01444 0.01444 -0.00000 -0.00000 -0.00000
48.02939 0.01527 0.01527 0.01527 -0.00000 0.00000 -0.00000
48.23377 0.01277 0.01277 0.01277 -0.00000 0.00000 -0.00000
48.43815 0.01112 0.01112 0.01112 -0.00000 0.00000 -0.00000
48.64253 0.01052 0.01052 0.01052 0.00000 0.00000 -0.00000
48.84691 0.01029 0.01029 0.01029 0.00000 0.00000 -0.00000
49.05129 0.00968 0.00968 0.00968 0.00000 0.00000 -0.00000
49.25567 0.00886 0.00886 0.00886 -0.00000 0.00000 0.00000
49.46005 0.00695 0.00695 0.00695 -0.00000 0.00000 -0.00000
49.66443 0.00609 0.00609 0.00609 -0.00000 0.00000 -0.00000
49.86881 0.00422 0.00422 0.00422 -0.00000 -0.00000 -0.00000
50.07319 0.00304 0.00304 0.00304 -0.00000 -0.00000 -0.00000
50.27757 0.00179 0.00179 0.00179 -0.00000 -0.00000 -0.00000
50.48195 0.00175 0.00175 0.00175 0.00000 0.00000 -0.00000
50.68633 0.00081 0.00081 0.00081 0.00000 -0.00000 -0.00000
50.89071 0.00076 0.00076 0.00076 0.00000 -0.00000 -0.00000
51.09509 0.00067 0.00067 0.00067 0.00000 0.00000 -0.00000
51.29947 0.00038 0.00038 0.00038 0.00000 0.00000 -0.00000
51.50385 0.00030 0.00030 0.00030 0.00000 0.00000 -0.00000
51.70824 0.00026 0.00026 0.00026 0.00000 -0.00000 -0.00000
51.91262 0.00023 0.00023 0.00023 0.00000 -0.00000 -0.00000
52.11700 0.00021 0.00021 0.00021 0.00000 -0.00000 -0.00000
52.32138 0.00019 0.00019 0.00019 0.00000 -0.00000 -0.00000
52.52576 0.00018 0.00018 0.00018 0.00000 -0.00000 -0.00000
52.73014 0.00016 0.00016 0.00016 0.00000 -0.00000 -0.00000
52.93452 0.00015 0.00015 0.00015 0.00000 -0.00000 -0.00000
53.13890 0.00014 0.00014 0.00014 0.00000 -0.00000 -0.00000
53.34328 0.00014 0.00014 0.00014 0.00000 -0.00000 -0.00000
53.54766 0.00013 0.00013 0.00013 0.00000 -0.00000 -0.00000
53.75204 0.00012 0.00012 0.00012 0.00000 -0.00000 -0.00000
53.95642 0.00012 0.00012 0.00012 0.00000 -0.00000 -0.00000
54.16080 0.00011 0.00011 0.00011 0.00000 -0.00000 -0.00000
54.36518 0.00010 0.00010 0.00010 0.00000 -0.00000 -0.00000
54.56956 0.00010 0.00010 0.00010 0.00000 -0.00000 -0.00000
54.77394 0.00010 0.00010 0.00010 0.00000 -0.00000 -0.00000
54.97832 0.00009 0.00009 0.00009 0.00000 -0.00000 -0.00000
55.18270 0.00009 0.00009 0.00009 0.00000 -0.00000 -0.00000
55.38708 0.00008 0.00008 0.00008 0.00000 -0.00000 -0.00000
55.59146 0.00008 0.00008 0.00008 0.00000 -0.00000 -0.00000
55.79584 0.00008 0.00008 0.00008 0.00000 -0.00000 -0.00000
56.00022 0.00007 0.00007 0.00007 0.00000 -0.00000 -0.00000
56.20460 0.00007 0.00007 0.00007 0.00000 -0.00000 -0.00000
56.40898 0.00007 0.00007 0.00007 0.00000 -0.00000 -0.00000
56.61336 0.00007 0.00007 0.00007 0.00000 -0.00000 -0.00000
56.81774 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
57.02212 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
57.22651 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
57.43089 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
57.63527 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
57.83965 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
58.04403 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
58.24841 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
58.45279 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
58.65717 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
58.86155 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
59.06593 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
59.27031 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
59.47469 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
59.67907 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
59.88345 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
60.08783 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
60.29221 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
60.49659 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
60.70097 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
60.90535 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000
61.10973 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 5.99646 5.99646 5.99646 -0.00000 -0.00000 0.00000
0.20438 6.01154 6.01154 6.01154 -0.00000 -0.00000 0.00000
0.40876 6.05815 6.05815 6.05815 -0.00000 -0.00000 0.00000
0.61314 6.13905 6.13905 6.13905 -0.00000 -0.00000 0.00000
0.81752 6.25970 6.25970 6.25970 -0.00000 -0.00000 0.00000
1.02190 6.42925 6.42925 6.42925 -0.00000 -0.00000 0.00000
1.22628 6.66286 6.66286 6.66286 -0.00000 -0.00000 0.00000
1.43066 6.98645 6.98645 6.98645 -0.00000 -0.00000 0.00000
1.63504 7.44785 7.44785 7.44785 -0.00000 -0.00000 0.00000
1.83942 8.14622 8.14622 8.14622 -0.00000 -0.00000 0.00000
2.04380 9.32539 9.32539 9.32539 0.00000 -0.00000 0.00000
2.24818 11.25012 11.25012 11.25012 0.00000 -0.00000 0.00000
2.45256 8.24900 8.24900 8.24900 -0.00000 0.00000 -0.00000
2.65694 9.72497 9.72497 9.72497 -0.00000 0.00000 -0.00000
2.86133 3.86152 3.86152 3.86152 0.00000 0.00000 -0.00000
3.06571 -0.77979 -0.77979 -0.77979 0.00000 0.00000 -0.00000
3.27009 1.95020 1.95020 1.95020 0.00000 0.00000 -0.00000
3.47447 1.70629 1.70629 1.70629 0.00000 0.00000 -0.00000
3.67885 1.35214 1.35214 1.35214 -0.00000 -0.00000 -0.00000
3.88323 0.73094 0.73094 0.73094 0.00000 -0.00000 0.00000
4.08761 1.11899 1.11899 1.11899 0.00000 -0.00000 0.00000
4.29199 0.74973 0.74973 0.74973 0.00000 0.00000 -0.00000
4.49637 1.31355 1.31355 1.31355 0.00000 0.00000 -0.00000
4.70075 1.80255 1.80255 1.80255 -0.00000 -0.00000 -0.00000
4.90513 2.01762 2.01762 2.01762 -0.00000 0.00000 0.00000
5.10951 2.09783 2.09783 2.09783 0.00000 0.00000 -0.00000
5.31389 1.70401 1.70401 1.70401 0.00000 0.00000 -0.00000
5.51827 1.78241 1.78241 1.78241 -0.00000 -0.00000 -0.00000
5.72265 2.79849 2.79849 2.79849 -0.00000 -0.00000 -0.00000
5.92703 3.05801 3.05801 3.05801 -0.00000 -0.00000 -0.00000
6.13141 3.46612 3.46612 3.46612 -0.00000 -0.00000 -0.00000
6.33579 4.01436 4.01436 4.01436 -0.00000 -0.00000 -0.00000
6.54017 4.29058 4.29058 4.29058 -0.00000 -0.00000 -0.00000
6.74455 3.64834 3.64834 3.64834 -0.00000 -0.00000 0.00000
6.94893 3.57056 3.57056 3.57056 -0.00000 -0.00000 0.00000
7.15331 2.96161 2.96161 2.96161 0.00000 0.00000 -0.00000
7.35769 2.30565 2.30565 2.30565 0.00000 0.00000 -0.00000
7.56207 1.71114 1.71114 1.71114 0.00000 0.00000 -0.00000
7.76645 1.71999 1.71999 1.71999 0.00000 0.00000 0.00000
7.97083 0.85782 0.85782 0.85782 0.00000 0.00000 0.00000
8.17522 0.81980 0.81980 0.81980 0.00000 0.00000 -0.00000
8.37960 1.21919 1.21919 1.21919 0.00000 0.00000 -0.00000
8.58398 1.06808 1.06808 1.06808 0.00000 0.00000 -0.00000
8.78836 1.35057 1.35057 1.35057 0.00000 0.00000 -0.00000
8.99274 1.65286 1.65286 1.65286 0.00000 0.00000 -0.00000
9.19712 1.81276 1.81276 1.81276 0.00000 0.00000 -0.00000
9.40150 1.10468 1.10468 1.10468 0.00000 0.00000 -0.00000
9.60588 0.94338 0.94338 0.94338 0.00000 0.00000 -0.00000
9.81026 1.25412 1.25412 1.25412 0.00000 0.00000 -0.00000
10.01464 1.11427 1.11427 1.11427 0.00000 0.00000 -0.00000
10.21902 0.54368 0.54368 0.54368 0.00000 0.00000 -0.00000
10.42340 0.31637 0.31637 0.31637 0.00000 0.00000 0.00000
10.62778 0.38956 0.38956 0.38956 0.00000 0.00000 -0.00000
10.83216 0.58809 0.58809 0.58809 0.00000 0.00000 0.00000
11.03654 0.09631 0.09631 0.09631 0.00000 0.00000 0.00000
11.24092 0.03005 0.03005 0.03005 -0.00000 -0.00000 0.00000
11.44530 0.47741 0.47741 0.47741 -0.00000 -0.00000 0.00000
11.64968 0.62982 0.62982 0.62982 0.00000 0.00000 -0.00000
11.85406 0.89799 0.89799 0.89799 -0.00000 -0.00000 -0.00000
12.05844 0.98033 0.98033 0.98033 -0.00000 0.00000 -0.00000
12.26282 1.16741 1.16741 1.16741 0.00000 0.00000 -0.00000
12.46720 1.21266 1.21266 1.21266 0.00000 0.00000 -0.00000
12.67158 1.12830 1.12830 1.12830 0.00000 0.00000 0.00000
12.87596 1.01615 1.01615 1.01615 0.00000 0.00000 -0.00000
13.08034 1.15983 1.15983 1.15983 0.00000 0.00000 -0.00000
13.28472 0.34121 0.34121 0.34121 0.00000 -0.00000 0.00000
13.48910 0.40582 0.40582 0.40582 0.00000 0.00000 0.00000
13.69349 -0.22796 -0.22796 -0.22796 0.00000 -0.00000 -0.00000
13.89787 -0.55515 -0.55515 -0.55515 -0.00000 -0.00000 -0.00000
14.10225 -0.63408 -0.63408 -0.63408 -0.00000 -0.00000 0.00000
14.30663 -0.66374 -0.66374 -0.66374 -0.00000 -0.00000 0.00000
14.51101 -0.46368 -0.46368 -0.46368 -0.00000 -0.00000 0.00000
14.71539 -0.97410 -0.97410 -0.97410 -0.00000 -0.00000 0.00000
14.91977 -0.90508 -0.90508 -0.90508 0.00000 -0.00000 -0.00000
15.12415 -0.95287 -0.95287 -0.95287 0.00000 -0.00000 -0.00000
15.32853 -0.87251 -0.87251 -0.87251 0.00000 -0.00000 -0.00000
15.53291 -0.64653 -0.64653 -0.64653 0.00000 -0.00000 -0.00000
15.73729 -0.48800 -0.48800 -0.48800 0.00000 -0.00000 0.00000
15.94167 -0.26345 -0.26345 -0.26345 0.00000 0.00000 -0.00000
16.14605 -0.39751 -0.39751 -0.39751 -0.00000 -0.00000 -0.00000
16.35043 -0.44703 -0.44703 -0.44703 -0.00000 -0.00000 -0.00000
16.55481 -0.40667 -0.40667 -0.40667 0.00000 -0.00000 -0.00000
16.75919 -0.31094 -0.31094 -0.31094 -0.00000 -0.00000 0.00000
16.96357 -0.29272 -0.29272 -0.29272 -0.00000 -0.00000 0.00000
17.16795 -0.22768 -0.22768 -0.22768 0.00000 0.00000 0.00000
17.37233 -0.23291 -0.23291 -0.23291 0.00000 0.00000 0.00000
17.57671 -0.21349 -0.21349 -0.21349 0.00000 0.00000 -0.00000
17.78109 -0.23782 -0.23782 -0.23782 0.00000 0.00000 -0.00000
17.98547 -0.12447 -0.12447 -0.12447 0.00000 0.00000 -0.00000
18.18985 -0.16184 -0.16184 -0.16184 0.00000 0.00000 0.00000
18.39423 -0.11225 -0.11225 -0.11225 0.00000 0.00000 0.00000
18.59861 -0.03958 -0.03958 -0.03958 0.00000 0.00000 -0.00000
18.80299 0.00252 0.00252 0.00252 0.00000 0.00000 -0.00000
19.00737 0.04608 0.04608 0.04608 -0.00000 0.00000 0.00000
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55.59146 0.89659 0.89659 0.89659 0.00000 -0.00000 -0.00000
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56.00022 0.89840 0.89840 0.89840 0.00000 -0.00000 -0.00000
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57.22651 0.90351 0.90351 0.90351 0.00000 -0.00000 -0.00000
57.43089 0.90432 0.90432 0.90432 0.00000 -0.00000 -0.00000
57.63527 0.90511 0.90511 0.90511 0.00000 -0.00000 -0.00000
57.83965 0.90589 0.90589 0.90589 0.00000 -0.00000 -0.00000
58.04403 0.90666 0.90666 0.90666 0.00000 -0.00000 -0.00000
58.24841 0.90742 0.90742 0.90742 0.00000 -0.00000 -0.00000
58.45279 0.90817 0.90817 0.90817 0.00000 -0.00000 -0.00000
58.65717 0.90891 0.90891 0.90891 0.00000 -0.00000 -0.00000
58.86155 0.90964 0.90964 0.90964 0.00000 -0.00000 -0.00000
59.06593 0.91036 0.91036 0.91036 0.00000 -0.00000 -0.00000
59.27031 0.91106 0.91106 0.91106 0.00000 -0.00000 -0.00000
59.47469 0.91176 0.91176 0.91176 0.00000 -0.00000 -0.00000
59.67907 0.91245 0.91245 0.91245 0.00000 -0.00000 -0.00000
59.88345 0.91313 0.91313 0.91313 0.00000 -0.00000 -0.00000
60.08783 0.91380 0.91380 0.91380 0.00000 -0.00000 -0.00000
60.29221 0.91447 0.91447 0.91447 0.00000 -0.00000 -0.00000
60.49659 0.91512 0.91512 0.91512 0.00000 -0.00000 -0.00000
60.70097 0.91576 0.91576 0.91576 0.00000 -0.00000 -0.00000
60.90535 0.91640 0.91640 0.91640 0.00000 -0.00000 -0.00000
61.10973 0.91703 0.91703 0.91703 0.00000 -0.00000 -0.00000
The outermost node in the dielectric function lies at epsilon= 18.7
--------------------------------------------------------------------------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 1.859 4.719 0.018 6.596
2 1.859 4.719 0.018 6.596
3 0.259 0.202 9.304 9.765
4 1.654 0.968 9.974 12.596
5 1.611 3.248 0.014 4.872
6 1.611 3.248 0.014 4.872
7 1.611 3.248 0.014 4.872
8 1.611 3.248 0.014 4.872
9 1.611 3.248 0.014 4.872
10 1.611 3.248 0.014 4.872
--------------------------------------------------
tot 15.293 30.093 19.399 64.785
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 0.001
total amount of memory used by VASP MPI-rank0 41172. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 2479. kBytes
fftplans : 448. kBytes
grid : 1304. kBytes
one-center: 62. kBytes
wavefun : 6879. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 18.801
User time (sec): 17.252
System time (sec): 1.549
Elapsed time (sec): 27.803
Maximum memory used (kb): 121312.
Average memory used (kb): N/A
Minor page faults: 13282
Major page faults: 45
Voluntary context switches: 204769