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 2022.12.29 15:02:58
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORE= 32 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
NPAR = 1
PREC = Normal
ENCUT = 500
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 1000
METAGGA = MBJ
LASPH = .TRUE.
LMIXTAU = .TRUE.
ALGO = Damped
TIME = 0.4
ISPIN = 2
INIWAV = 1
ISTART = 0
NBANDS = 150
ICHARG = 1
LOPTICS = .TRUE.
CSHIFT = 0.1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.01
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.34 0.99
NEDOS = 3000
NPAR = 32
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE In_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ag 02Apr2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0019 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0030 (will be added to EATOM!!)
POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
positions in direct lattice
No initial velocities read in
METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000
CMBJA = -0.0120
CMBJB = 1.0230
CMBJE = 0.5000
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.250 0.250 0.250- 5 3.71 8 3.71 10 3.71 6 3.71 8 3.71 9 3.71 6 3.71 7 3.71
10 3.71 5 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
2 0.750 0.750 0.750- 6 3.71 8 3.71 10 3.71 5 3.71 8 3.71 9 3.71 5 3.71 7 3.71
10 3.71 6 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
3 0.000 0.000 0.000- 5 2.55 6 2.55 7 2.55 8 2.55 9 2.55 10 2.55 2 4.54 2 4.54
2 4.54 1 4.54 1 4.54 1 4.54 2 4.54 1 4.54
4 0.500 0.500 0.500- 5 2.70 6 2.70 7 2.70 8 2.70 9 2.70 10 2.70
5 0.757 0.243 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
6 0.243 0.757 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
7 0.243 0.243 0.757- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
8 0.757 0.757 0.243- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
9 0.243 0.757 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
10 0.757 0.243 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
LATTYP: Found a face centered cubic cell.
ALAT = 10.4941994200
Lattice vectors:
A1 = ( 0.0000000000, 5.2470997100, 5.2470997100)
A2 = ( 5.2470997100, 0.0000000000, 5.2470997100)
A3 = ( 5.2470997100, 5.2470997100, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 288.9269
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.757471780 0.242528220 0.242528220
0.242528220 0.757471780 0.757471780
0.242528220 0.242528220 0.757471780
0.757471780 0.757471780 0.242528220
0.242528220 0.757471780 0.242528220
0.757471780 0.242528220 0.757471780
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 5 5 5
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.019058147 0.019058147 0.019058147 0.200000000 0.000000000 0.000000000
0.019058147 -0.019058147 0.019058147 0.000000000 0.200000000 0.000000000
0.019058147 0.019058147 -0.019058147 0.000000000 0.000000000 0.200000000
Length of vectors
0.033009680 0.033009680 0.033009680
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 10 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 8.000000
0.400000 0.000000 0.000000 8.000000
0.200000 0.200000 0.000000 6.000000
0.400000 0.200000 0.000000 24.000000
-0.400000 0.200000 0.000000 24.000000
-0.200000 0.200000 0.000000 12.000000
0.400000 0.400000 0.000000 6.000000
-0.400000 0.400000 0.000000 12.000000
-0.400000 0.400000 0.200000 24.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.019058 0.019058 0.019058 8.000000
-0.038116 0.038116 0.038116 8.000000
0.000000 0.000000 0.038116 6.000000
-0.019058 0.019058 0.057174 24.000000
0.057174 -0.057174 -0.019058 24.000000
0.038116 -0.038116 0.000000 12.000000
0.000000 0.000000 0.076233 6.000000
0.076233 -0.076233 0.000000 12.000000
0.095291 -0.057174 -0.019058 24.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 150
number of dos NEDOS = 3000 number of ions NIONS = 10
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 74088
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 13018
dimension x,y,z NGX = 42 NGY = 42 NGZ = 42
dimension x,y,z NGXF= 84 NGYF= 84 NGZF= 84
support grid NGXF= 84 NGYF= 84 NGZF= 84
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 9.41, 9.41, 9.41 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.82, 18.82, 18.82 a.u.
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 1 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 = T aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 13.53 13.53 13.53*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 1000; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.126E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90114.82107.87 35.45
Ionic Valenz
ZVAL = 9.00 13.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 84.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.17E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.89 194.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.084523 2.049451 16.003027 1.176189
Thomas-Fermi vector in A = 2.220615
Write flags
LWAVE = F 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 = 0 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 will be updated 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
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 108
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.01
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.008
-0.01905815 0.01905815 0.01905815 0.064
-0.03811629 0.03811629 0.03811629 0.064
0.00000000 0.00000000 0.03811629 0.048
-0.01905815 0.01905815 0.05717444 0.192
0.05717444 -0.05717444 -0.01905815 0.192
0.03811629 -0.03811629 0.00000000 0.096
0.00000000 0.00000000 0.07623259 0.048
0.07623259 -0.07623259 0.00000000 0.096
0.09529074 -0.05717444 -0.01905815 0.192
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.008
0.20000000 0.00000000 0.00000000 0.064
0.40000000 0.00000000 0.00000000 0.064
0.20000000 0.20000000 0.00000000 0.048
0.40000000 0.20000000 0.00000000 0.192
-0.40000000 0.20000000 0.00000000 0.192
-0.20000000 0.20000000 0.00000000 0.096
0.40000000 0.40000000 0.00000000 0.048
-0.40000000 0.40000000 0.00000000 0.096
-0.40000000 0.40000000 0.20000000 0.192
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75747178 0.24252822 0.24252822
0.24252822 0.75747178 0.75747178
0.24252822 0.24252822 0.75747178
0.75747178 0.75747178 0.24252822
0.24252822 0.75747178 0.24252822
0.75747178 0.24252822 0.75747178
position of ions in cartesian coordinates (Angst):
2.62354985 2.62354985 2.62354985
7.87064956 7.87064956 7.87064956
0.00000000 0.00000000 0.00000000
5.24709971 5.24709971 5.24709971
2.54513951 5.24709971 5.24709971
7.94905991 5.24709971 5.24709971
5.24709971 5.24709971 2.54513951
5.24709971 5.24709971 7.94905991
5.24709971 2.54513951 5.24709971
5.24709971 7.94905991 5.24709971
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7391
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 7348
k-point 3 : 0.4000 0.0000 0.0000 plane waves: 7339
k-point 4 : 0.2000 0.2000 0.0000 plane waves: 7355
k-point 5 : 0.4000 0.2000 0.0000 plane waves: 7322
k-point 6 : -0.4000 0.2000 0.0000 plane waves: 7340
k-point 7 : -0.2000 0.2000 0.0000 plane waves: 7333
k-point 8 : 0.4000 0.4000 0.0000 plane waves: 7291
k-point 9 : -0.4000 0.4000 0.0000 plane waves: 7336
k-point 10 : -0.4000 0.4000 0.2000 plane waves: 7327
maximum and minimum number of plane-waves per node : 239 219
maximum number of plane-waves: 7391
maximum index in each direction:
IXMAX= 13 IYMAX= 13 IZMAX= 13
IXMIN= -13 IYMIN= -13 IZMIN= -13
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 54 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 70404. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1343. kBytes
fftplans : 821. kBytes
grid : 2929. kBytes
one-center: 31. kBytes
wavefun : 35280. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 27 NGZ = 27
(NGX = 84 NGY = 84 NGZ = 84)
gives a total of 19683 points
initial charge density was supplied:
number of electron 83.9999999 magnetization 0.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 597 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.268
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 6520
total energy-change (2. order) : 0.3458822E+04 (-0.3800973E+04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 83.9999999 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07005385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37416266 -9102.37775951
entropy T*S EENTRO = -0.00013051
eigenvalues EBANDS = 1713.28650742
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 3458.82172145 eV
energy without entropy = 3458.82185196 energy(sigma->0) = 3458.82178670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11368
total energy-change (2. order) :-0.5899722E+03 (-0.5315004E+03)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 83.9999999 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07005385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37416266 -9102.37775951
entropy T*S EENTRO = -0.00049958
eigenvalues EBANDS = 1123.31464686
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2868.84949181 eV
energy without entropy = 2868.84999139 energy(sigma->0) = 2868.84974160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.8113828E+02 (-0.7479648E+02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 83.9999999 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07005385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37416266 -9102.37775951
entropy T*S EENTRO = -0.00090749
eigenvalues EBANDS = 1042.17677064
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2787.71120768 eV
energy without entropy = 2787.71211517 energy(sigma->0) = 2787.71166143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11528
total energy-change (2. order) :-0.1180701E+02 (-0.1147299E+02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 83.9999999 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07005385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37416266 -9102.37775951
entropy T*S EENTRO = -0.00034770
eigenvalues EBANDS = 1030.36920302
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2775.90419985 eV
energy without entropy = 2775.90454755 energy(sigma->0) = 2775.90437370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11464
total energy-change (2. order) :-0.1067281E+01 (-0.1056634E+01)
number of electron 83.9999994 magnetization 0.0019897
augmentation part 9.7924706 magnetization 0.0005232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07005385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 10824.37416266 -9102.37775951
entropy T*S EENTRO = -0.00040500
eigenvalues EBANDS = 1029.30197897
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2774.83691850 eV
energy without entropy = 2774.83732351 energy(sigma->0) = 2774.83712101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5435132E+03 (-0.5244611E+03)
number of electron 83.9999996 magnetization -0.0110354
augmentation part 7.3852840 magnetization 0.0032347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1697.27177332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.92477524
PAW double counting = 89157.09920710 -87372.12213836
entropy T*S EENTRO = -0.00080840
eigenvalues EBANDS = 573.69177552
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2231.32370150 eV
energy without entropy = 2231.32450990 energy(sigma->0) = 2231.32410570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 1.0410
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4993828E+03 (-0.3100587E+03)
number of electron 83.9999998 magnetization 0.0000000
augmentation part 4.5736008 magnetization 0.0044832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1608.68035918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.66191817
PAW double counting = 62369.01908285 -60604.93260365
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -287.97818894
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1731.94085164 eV
energy without entropy = 1731.94085164 energy(sigma->0) = 1731.94085164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 1.1187
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1833392E+03 (-0.5520273E+02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4781643 magnetization 0.0026058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1607.36910672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.50591290
PAW double counting = 17911.58217275 -16166.30531512
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -500.66383178
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1548.60164283 eV
energy without entropy = 1548.60164283 energy(sigma->0) = 1548.60164283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.2057
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2684093E+02 (-0.1932274E+02)
number of electron 84.0000000 magnetization -0.0000000
augmentation part 3.3119006 magnetization 0.0008542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1689.03042999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74493408
PAW double counting = 8264.62679829 -6549.43302349
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -443.99937897
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1521.76071072 eV
energy without entropy = 1521.76071072 energy(sigma->0) = 1521.76071072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
CMBJ = 1.2533
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1032115E+02 (-0.9218042E+01)
number of electron 84.0000000 magnetization -0.0000000
augmentation part 3.4115044 magnetization 0.0001205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1705.31707143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.22265643
PAW double counting = 7314.93753734 -5608.24853427
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -435.00683792
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1511.43956095 eV
energy without entropy = 1511.43956095 energy(sigma->0) = 1511.43956095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
CMBJ = 1.2887
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3884370E+01 (-0.2922756E+01)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4984514 magnetization 0.0000904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1691.84294379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.49561733
PAW double counting = 8118.30623544 -6408.28998518
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -446.96554357
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.55519104 eV
energy without entropy = 1507.55519104 energy(sigma->0) = 1507.55519104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
CMBJ = 1.3125
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3208469E+00 (-0.1509955E+01)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.5260320 magnetization 0.0002282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1686.16604103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.08511295
PAW double counting = 9288.68240077 -7575.67912445
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -448.53981488
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.23434417 eV
energy without entropy = 1507.23434417 energy(sigma->0) = 1507.23434417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
CMBJ = 1.3267
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2294961E+00 (-0.7748580E+00)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.5071188 magnetization 0.0002295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1693.00761827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.51376652
PAW double counting = 10135.39724990 -8422.46327817
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -438.82809053
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.46384024 eV
energy without entropy = 1507.46384024 energy(sigma->0) = 1507.46384024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
CMBJ = 1.3342
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3973812E+00 (-0.2872024E+00)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4791186 magnetization 0.0001321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1703.07643050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.63587291
PAW double counting = 10552.08461569 -8840.70456227
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -426.93008521
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.86122142 eV
energy without entropy = 1507.86122142 energy(sigma->0) = 1507.86122142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
CMBJ = 1.3379
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3487697E+00 (-0.1043469E+00)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4682894 magnetization 0.0000484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1710.53759691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.35008406
PAW double counting = 10720.84585589 -9010.82060068
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -418.47956206
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.20999109 eV
energy without entropy = 1508.20999109 energy(sigma->0) = 1508.20999109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
CMBJ = 1.3397
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2151829E+00 (-0.4312734E-01)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4735594 magnetization 0.0000201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1714.72096984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73860014
PAW double counting = 10798.84361154 -9089.47318874
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -413.81468992
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.42517398 eV
energy without entropy = 1508.42517398 energy(sigma->0) = 1508.42517398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
CMBJ = 1.3409
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1210688E+00 (-0.1865592E-01)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4823064 magnetization 0.0000235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1716.63661005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71682052
PAW double counting = 10850.07559516 -9140.86381173
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -411.59756192
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.54624277 eV
energy without entropy = 1508.54624277 energy(sigma->0) = 1508.54624277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
CMBJ = 1.3421
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7190974E-01 (-0.7604350E-02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4866407 magnetization 0.0000281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.27761235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.49770540
PAW double counting = 10888.93743430 -9179.70075072
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -410.69043493
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.61815251 eV
energy without entropy = 1508.61815251 energy(sigma->0) = 1508.61815251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
CMBJ = 1.3433
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5118967E-01 (-0.3594343E-02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4869354 magnetization 0.0000235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.36212225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.26918778
PAW double counting = 10918.25847722 -9208.99432695
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -410.35368443
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.66934218 eV
energy without entropy = 1508.66934218 energy(sigma->0) = 1508.66934218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
CMBJ = 1.3444
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4960455E-01 (-0.2115565E-02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4865623 magnetization 0.0000136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.39671204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.11263230
PAW double counting = 10941.62043253 -9232.37277172
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -410.09644513
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.71894673 eV
energy without entropy = 1508.71894673 energy(sigma->0) = 1508.71894673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
CMBJ = 1.3452
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5608989E-01 (-0.1218926E-02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4872675 magnetization 0.0000061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.60865030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.03120854
PAW double counting = 10962.72170621 -9253.51660805
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.70443058
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.77503662 eV
energy without entropy = 1508.77503662 energy(sigma->0) = 1508.77503662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
CMBJ = 1.3458
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5803490E-01 (-0.6375116E-03)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4886744 magnetization 0.0000026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.95470985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.99508405
PAW double counting = 10983.33476818 -9274.17103486
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.22284681
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.83307152 eV
energy without entropy = 1508.83307152 energy(sigma->0) = 1508.83307152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
CMBJ = 1.3463
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5047297E-01 (-0.3178243E-03)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4899798 magnetization 0.0000017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.28543278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.97407685
PAW double counting = 11003.13315443 -9293.99567687
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.79438795
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.88354449 eV
energy without entropy = 1508.88354449 energy(sigma->0) = 1508.88354449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
CMBJ = 1.3465
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3765839E-01 (-0.1615341E-03)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4908586 magnetization 0.0000017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.51212716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.95259041
PAW double counting = 11020.73439836 -9311.60799672
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.49747281
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.92120287 eV
energy without entropy = 1508.92120287 energy(sigma->0) = 1508.92120287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
CMBJ = 1.3468
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2560137E-01 (-0.8392695E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4914152 magnetization 0.0000018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.63864038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.92822069
PAW double counting = 11034.91339973 -9325.78927053
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.31871606
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.94680425 eV
energy without entropy = 1508.94680425 energy(sigma->0) = 1508.94680425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
CMBJ = 1.3469
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1735564E-01 (-0.4513411E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4918476 magnetization 0.0000015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.71274645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90455647
PAW double counting = 11045.27070262 -9336.14645790
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.20370565
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.96415989 eV
energy without entropy = 1508.96415989 energy(sigma->0) = 1508.96415989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
CMBJ = 1.3471
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1272957E-01 (-0.2594342E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4922238 magnetization 0.0000011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.77366781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.88497343
PAW double counting = 11052.31191087 -9343.18844322
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.10969460
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.97688946 eV
energy without entropy = 1508.97688946 energy(sigma->0) = 1508.97688946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
CMBJ = 1.3472
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1001408E-01 (-0.1528261E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4925178 magnetization 0.0000007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.83254283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.87032335
PAW double counting = 11056.99390110 -9347.87249518
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.02409369
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.98690355 eV
energy without entropy = 1508.98690355 energy(sigma->0) = 1508.98690355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
CMBJ = 1.3473
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7931062E-02 (-0.8888192E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4927198 magnetization 0.0000005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.88400792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.85974313
PAW double counting = 11060.26307010 -9351.14410932
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.95167217
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.99483461 eV
energy without entropy = 1508.99483461 energy(sigma->0) = 1508.99483461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
CMBJ = 1.3473
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6140951E-02 (-0.5138222E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4928584 magnetization 0.0000003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.92349102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.85208457
PAW double counting = 11062.75513096 -9353.63823644
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.89632331
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.00097556 eV
energy without entropy = 1509.00097556 energy(sigma->0) = 1509.00097556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
CMBJ = 1.3474
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4696824E-02 (-0.2961259E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4929633 magnetization 0.0000002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.95218794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84650855
PAW double counting = 11064.76648482 -9355.65109246
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.85585139
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.00567238 eV
energy without entropy = 1509.00567238 energy(sigma->0) = 1509.00567238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
CMBJ = 1.3474
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3592184E-02 (-0.1689875E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4930453 magnetization 0.0000001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.97348113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84241239
PAW double counting = 11066.38734125 -9357.27303299
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.82578575
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.00926457 eV
energy without entropy = 1509.00926457 energy(sigma->0) = 1509.00926457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2735446E-02 (-0.9588646E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4931069 magnetization 0.0000001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.98972241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83931804
PAW double counting = 11067.64540048 -9358.53193042
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.80287647
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01200001 eV
energy without entropy = 1509.01200001 energy(sigma->0) = 1509.01200001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2064501E-02 (-0.5474141E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4931534 magnetization 0.0000001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.00217778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83689994
PAW double counting = 11068.58053986 -9359.46776311
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.78524519
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01406451 eV
energy without entropy = 1509.01406451 energy(sigma->0) = 1509.01406451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1558245E-02 (-0.3151186E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4931891 magnetization 0.0000001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.01181940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83499188
PAW double counting = 11069.25634914 -9360.14415900
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.77155066
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01562276 eV
energy without entropy = 1509.01562276 energy(sigma->0) = 1509.01562276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1180602E-02 (-0.1822367E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932161 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.01928101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83350643
PAW double counting = 11069.74565988 -9360.63394442
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.76094832
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01680336 eV
energy without entropy = 1509.01680336 energy(sigma->0) = 1509.01680336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8944447E-03 (-0.1055537E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932365 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.02496409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83237301
PAW double counting = 11070.10920660 -9360.99784857
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.75287995
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01769780 eV
energy without entropy = 1509.01769780 energy(sigma->0) = 1509.01769780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6795889E-03 (-0.6105355E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932523 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.02929985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83152353
PAW double counting = 11070.38549417 -9361.27439816
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.74675309
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01837739 eV
energy without entropy = 1509.01837739 energy(sigma->0) = 1509.01837739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5183425E-03 (-0.3524603E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932641 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.03265173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83088725
PAW double counting = 11070.59634814 -9361.48545090
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.74204782
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01889574 eV
energy without entropy = 1509.01889574 energy(sigma->0) = 1509.01889574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3926943E-03 (-0.2037299E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932729 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.03520203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83039877
PAW double counting = 11070.75633315 -9361.64559022
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73846204
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01928843 eV
energy without entropy = 1509.01928843 energy(sigma->0) = 1509.01928843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2976828E-03 (-0.1180317E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932799 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.03713967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83002143
PAW double counting = 11070.87700141 -9361.76637814
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73572971
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01958611 eV
energy without entropy = 1509.01958611 energy(sigma->0) = 1509.01958611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2267567E-03 (-0.6845013E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932852 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.03862607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82973324
PAW double counting = 11070.96786395 -9361.85733166
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73363738
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01981287 eV
energy without entropy = 1509.01981287 energy(sigma->0) = 1509.01981287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1719438E-03 (-0.3978426E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932892 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.03975283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82951215
PAW double counting = 11071.03640706 -9361.92594383
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73204853
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01998481 eV
energy without entropy = 1509.01998481 energy(sigma->0) = 1509.01998481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1313509E-03 (-0.2317614E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932922 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04062340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82934389
PAW double counting = 11071.08829698 -9361.97788852
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73082358
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02011616 eV
energy without entropy = 1509.02011616 energy(sigma->0) = 1509.02011616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9906425E-04 (-0.1375487E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932946 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04127321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82921483
PAW double counting = 11071.12782246 -9362.01745460
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72990504
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02021523 eV
energy without entropy = 1509.02021523 energy(sigma->0) = 1509.02021523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7679885E-04 (-0.8710378E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932963 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04178897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82911899
PAW double counting = 11071.15783122 -9362.04749558
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72918443
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02029203 eV
energy without entropy = 1509.02029203 energy(sigma->0) = 1509.02029203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5694106E-04 (-0.6508064E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932978 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04215669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82904189
PAW double counting = 11071.18058127 -9362.07026800
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72866030
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02034897 eV
energy without entropy = 1509.02034897 energy(sigma->0) = 1509.02034897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4503500E-04 (-0.5467095E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932987 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04246496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82898661
PAW double counting = 11071.19778088 -9362.08748782
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72823150
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02039400 eV
energy without entropy = 1509.02039400 energy(sigma->0) = 1509.02039400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3288258E-04 (-0.4172009E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932995 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04267580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82894052
PAW double counting = 11071.21087897 -9362.10059801
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72792959
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02042689 eV
energy without entropy = 1509.02042689 energy(sigma->0) = 1509.02042689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2608082E-04 (-0.2299592E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4933001 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04285565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82890890
PAW double counting = 11071.22081216 -9362.11054363
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72767960
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02045297 eV
energy without entropy = 1509.02045297 energy(sigma->0) = 1509.02045297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1933316E-04 (-0.8933721E-10)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4933006 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04298017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82888186
PAW double counting = 11071.22839121 -9362.11812963
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72750177
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02047230 eV
energy without entropy = 1509.02047230 energy(sigma->0) = 1509.02047230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1512033E-04 (-0.3707268E-10)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4933009 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04308500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82886300
PAW double counting = 11071.23413785 -9362.12388335
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72735588
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02048742 eV
energy without entropy = 1509.02048742 energy(sigma->0) = 1509.02048742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1126021E-04 (-0.2186704E-10)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4933012 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04315683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82884742
PAW double counting = 11071.23858578 -9362.12833556
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72725293
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02049868 eV
energy without entropy = 1509.02049868 energy(sigma->0) = 1509.02049868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8869698E-05 (-0.1170280E-10)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4933014 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04321820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82883615
PAW double counting = 11071.24192619 -9362.13167989
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72716750
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02050755 eV
energy without entropy = 1509.02050755 energy(sigma->0) = 1509.02050755
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.6152
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -30.3460 2 -30.3460 3-101.8168 4 -67.6057 5 -73.4533
6 -73.4533 7 -73.4533 8 -73.4533 9 -73.4533 10 -73.4533
E-fermi : 2.0292 XC(G=0): -6.3533 alpha+bet : -8.7441
Fermi energy: 2.0291901287
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 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 ----------------------------------------
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
-.729E-09 -.729E-09 -.517E-07 -.132E-13 -.933E-14 -.229E-13 0.325E-18 0.000E+00 0.529E-18
0.727E-09 0.731E-09 0.517E-07 0.140E-13 0.933E-14 0.235E-13 -.651E-18 -.651E-18 -.312E-18
-.524E-13 -.265E-13 -.947E-13 0.111E-15 0.000E+00 0.580E-13 -.129E-25 -.129E-25 0.000E+00
-.803E-12 -.169E-11 0.837E-12 0.137E-13 -.142E-13 0.598E-20 0.000E+00 0.103E-24 -.517E-25
-.615E+02 -.446E-05 -.491E-05 0.624E+02 0.000E+00 -.518E-15 -.133E+01 -.520E-17 -.520E-17
0.615E+02 0.446E-05 0.491E-05 -.624E+02 0.000E+00 0.206E-15 0.133E+01 -.347E-17 0.000E+00
-.508E-05 -.508E-05 -.615E+02 -.116E-13 0.178E-14 0.624E+02 0.520E-17 0.347E-17 -.133E+01
0.508E-05 0.508E-05 0.615E+02 0.709E-14 0.888E-15 -.624E+02 0.000E+00 -.173E-17 0.133E+01
-.446E-05 -.615E+02 -.491E-05 -.119E-14 0.624E+02 -.348E-14 -.347E-17 -.133E+01 0.694E-17
0.446E-05 0.615E+02 0.491E-05 0.564E-14 -.624E+02 0.310E-14 -.173E-17 0.133E+01 0.347E-17
-----------------------------------------------------------------------------------------------
-.114E-10 -.950E-11 0.550E-11 -.733E-16 0.000E+00 -.748E-14 0.222E-15 -.222E-15 0.104E-16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.62355 2.62355 2.62355 0.000000 0.000000 0.000000
7.87065 7.87065 7.87065 0.000000 -0.000000 -0.000000
0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000
5.24710 5.24710 5.24710 0.000000 0.000000 -0.000000
2.54514 5.24710 5.24710 -0.432004 0.000000 0.000000
7.94906 5.24710 5.24710 0.432004 0.000000 0.000000
5.24710 5.24710 2.54514 0.000000 0.000000 -0.432004
5.24710 5.24710 7.94906 0.000000 0.000000 0.432004
5.24710 2.54514 5.24710 0.000000 -0.432004 0.000000
5.24710 7.94906 5.24710 0.000000 0.432004 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1509.0205075508 eV
energy without entropy= 1509.0205075508 energy(sigma->0) = 1509.02050755
--------------------------------------------------------------------------------------------------------
CMBJ = 1.3476
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 have switched on METAGGA and linear-response routines. This |
| combination is currently not supported. If you have selected |
| LOPTICS=.TRUE., VASP will continue but some matrix elements [H,r] |
| are neglected (you might try to use LPEAD=.TRUE. which works |
| irrespective of H). In all other cases, VASP will stop. SOOO |
| sorry... |
| |
-----------------------------------------------------------------------------
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)
--------------------------------------------------------------------------------------
295.896 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 295.896 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 295.896 0.000
--------------------------------------------------------------------------------------
sumrule: sum of plasma frequencies squared should yield (valence only): 400.880
Anomalous Hall contribution (eV) 2/pi Imag((f_n-f_m) ^*)
--------------------------------------------------------------------------------------
0.000 0.000 -0.000
-0.000 0.000 0.000
0.000 -0.000 0.000
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.20018 0.00138 0.00138 0.00138 -0.00000 -0.00000 -0.00000
0.40036 0.00279 0.00279 0.00279 -0.00000 -0.00000 -0.00000
0.60054 0.00426 0.00426 0.00426 -0.00000 -0.00000 -0.00000
0.80072 0.00583 0.00583 0.00583 -0.00000 -0.00000 -0.00000
1.00090 0.00753 0.00753 0.00753 -0.00000 -0.00000 -0.00000
1.20108 0.00942 0.00942 0.00942 -0.00000 -0.00000 -0.00000
1.40126 0.01159 0.01159 0.01159 -0.00000 -0.00000 -0.00000
1.60143 0.01417 0.01417 0.01417 -0.00000 -0.00000 -0.00000
1.80161 0.01736 0.01736 0.01736 0.00000 -0.00000 -0.00000
2.00179 0.02156 0.02156 0.02156 0.00000 -0.00000 -0.00000
2.20197 0.02761 0.02761 0.02761 0.00000 -0.00000 -0.00000
2.40215 0.03788 0.03788 0.03788 0.00000 -0.00000 0.00000
2.60233 0.06278 0.06278 0.06278 -0.00000 -0.00000 0.00000
2.80251 0.19486 0.19486 0.19486 -0.00000 -0.00000 0.00000
3.00269 0.16756 0.16756 0.16756 -0.00000 -0.00000 0.00000
3.20287 0.17765 0.17765 0.17765 0.00000 0.00000 -0.00000
3.40305 0.27161 0.27161 0.27161 0.00000 0.00000 -0.00000
3.60323 0.80845 0.80845 0.80845 0.00000 0.00000 -0.00000
3.80341 0.98689 0.98689 0.98689 0.00000 0.00000 0.00000
4.00359 0.74967 0.74967 0.74967 -0.00000 -0.00000 -0.00000
4.20377 1.94197 1.94197 1.94197 -0.00000 -0.00000 -0.00000
4.40395 1.61844 1.61844 1.61844 -0.00000 -0.00000 -0.00000
4.60413 0.68006 0.68006 0.68006 0.00000 -0.00000 0.00000
4.80430 0.58138 0.58138 0.58138 0.00000 0.00000 0.00000
5.00448 0.40210 0.40210 0.40210 0.00000 0.00000 0.00000
5.20466 0.38679 0.38679 0.38679 -0.00000 -0.00000 0.00000
5.40484 0.37069 0.37069 0.37069 -0.00000 -0.00000 -0.00000
5.60502 0.37512 0.37512 0.37512 -0.00000 -0.00000 0.00000
5.80520 0.46402 0.46402 0.46402 -0.00000 -0.00000 0.00000
6.00538 0.70159 0.70159 0.70159 -0.00000 -0.00000 0.00000
6.20556 1.09535 1.09535 1.09535 -0.00000 -0.00000 0.00000
6.40574 1.71430 1.71430 1.71430 -0.00000 -0.00000 0.00000
6.60592 0.86787 0.86787 0.86787 -0.00000 -0.00000 0.00000
6.80610 1.11337 1.11337 1.11337 -0.00000 -0.00000 0.00000
7.00628 1.19641 1.19641 1.19641 -0.00000 -0.00000 0.00000
7.20646 1.89084 1.89084 1.89084 0.00000 -0.00000 0.00000
7.40664 1.90544 1.90544 1.90544 -0.00000 -0.00000 -0.00000
7.60682 1.97153 1.97153 1.97153 0.00000 -0.00000 -0.00000
7.80700 1.78009 1.78009 1.78009 -0.00000 -0.00000 -0.00000
8.00717 1.72305 1.72305 1.72305 -0.00000 -0.00000 -0.00000
8.20735 1.49766 1.49766 1.49766 -0.00000 -0.00000 0.00000
8.40753 1.33345 1.33345 1.33345 -0.00000 -0.00000 0.00000
8.60771 1.98351 1.98351 1.98351 0.00000 0.00000 0.00000
8.80789 2.06364 2.06364 2.06364 0.00000 0.00000 -0.00000
9.00807 2.27517 2.27517 2.27517 0.00000 0.00000 0.00000
9.20825 2.49649 2.49649 2.49649 0.00000 0.00000 0.00000
9.40843 2.88438 2.88438 2.88438 0.00000 0.00000 -0.00000
9.60861 3.36029 3.36029 3.36029 0.00000 0.00000 -0.00000
9.80879 3.39728 3.39728 3.39728 0.00000 -0.00000 0.00000
10.00897 3.18190 3.18190 3.18190 -0.00000 -0.00000 0.00000
10.20915 3.39559 3.39559 3.39559 0.00000 -0.00000 0.00000
10.40933 3.59426 3.59426 3.59426 -0.00000 -0.00000 0.00000
10.60951 3.04567 3.04567 3.04567 -0.00000 0.00000 0.00000
10.80969 2.75525 2.75525 2.75525 -0.00000 0.00000 -0.00000
11.00987 2.78796 2.78796 2.78796 -0.00000 0.00000 -0.00000
11.21004 2.85149 2.85149 2.85149 -0.00000 0.00000 -0.00000
11.41022 3.01697 3.01697 3.01697 -0.00000 0.00000 -0.00000
11.61040 2.76985 2.76985 2.76985 -0.00000 0.00000 -0.00000
11.81058 2.50264 2.50264 2.50264 -0.00000 -0.00000 0.00000
12.01076 2.35510 2.35510 2.35510 -0.00000 -0.00000 0.00000
12.21094 2.44379 2.44379 2.44379 -0.00000 -0.00000 0.00000
12.41112 2.83140 2.83140 2.83140 -0.00000 -0.00000 0.00000
12.61130 3.36439 3.36439 3.36439 -0.00000 -0.00000 0.00000
12.81148 3.07355 3.07355 3.07355 -0.00000 -0.00000 0.00000
13.01166 2.69792 2.69792 2.69792 -0.00000 -0.00000 0.00000
13.21184 2.27431 2.27431 2.27431 -0.00000 -0.00000 0.00000
13.41202 2.38180 2.38180 2.38180 -0.00000 0.00000 0.00000
13.61220 2.54916 2.54916 2.54916 0.00000 0.00000 -0.00000
13.81238 2.53844 2.53844 2.53844 0.00000 -0.00000 0.00000
14.01256 2.54767 2.54767 2.54767 -0.00000 -0.00000 0.00000
14.21273 3.11928 3.11928 3.11928 -0.00000 -0.00000 0.00000
14.41291 4.04777 4.04777 4.04777 -0.00000 -0.00000 0.00000
14.61309 4.23462 4.23462 4.23462 -0.00000 -0.00000 0.00000
14.81327 4.71531 4.71531 4.71531 -0.00000 -0.00000 -0.00000
15.01345 4.00535 4.00535 4.00535 -0.00000 -0.00000 0.00000
15.21363 4.08183 4.08183 4.08183 0.00000 -0.00000 0.00000
15.41381 4.22082 4.22082 4.22082 0.00000 0.00000 -0.00000
15.61399 3.25596 3.25596 3.25596 -0.00000 -0.00000 0.00000
15.81417 2.75350 2.75350 2.75350 -0.00000 -0.00000 0.00000
16.01435 2.40056 2.40056 2.40056 0.00000 -0.00000 -0.00000
16.21453 2.23278 2.23278 2.23278 0.00000 0.00000 -0.00000
16.41471 2.04019 2.04019 2.04019 0.00000 0.00000 -0.00000
16.61489 1.50041 1.50041 1.50041 0.00000 0.00000 -0.00000
16.81507 1.39339 1.39339 1.39339 0.00000 0.00000 0.00000
17.01525 1.38701 1.38701 1.38701 0.00000 -0.00000 0.00000
17.21543 1.14430 1.14430 1.14430 0.00000 0.00000 0.00000
17.41560 1.02373 1.02373 1.02373 0.00000 0.00000 -0.00000
17.61578 1.01674 1.01674 1.01674 0.00000 0.00000 -0.00000
17.81596 0.90526 0.90526 0.90526 -0.00000 -0.00000 -0.00000
18.01614 0.81784 0.81784 0.81784 -0.00000 -0.00000 -0.00000
18.21632 0.85903 0.85903 0.85903 0.00000 -0.00000 0.00000
18.41650 0.67689 0.67689 0.67689 0.00000 0.00000 0.00000
18.61668 0.70858 0.70858 0.70858 0.00000 0.00000 0.00000
18.81686 0.69112 0.69112 0.69112 0.00000 0.00000 0.00000
19.01704 0.65697 0.65697 0.65697 0.00000 0.00000 0.00000
19.21722 0.49508 0.49508 0.49508 -0.00000 -0.00000 0.00000
19.41740 0.49626 0.49626 0.49626 0.00000 0.00000 -0.00000
19.61758 0.53564 0.53564 0.53564 0.00000 0.00000 0.00000
19.81776 0.45778 0.45778 0.45778 0.00000 0.00000 -0.00000
20.01794 0.44500 0.44500 0.44500 -0.00000 0.00000 0.00000
20.21812 0.47447 0.47447 0.47447 -0.00000 0.00000 0.00000
20.41830 0.46832 0.46832 0.46832 0.00000 -0.00000 0.00000
20.61847 0.48995 0.48995 0.48995 0.00000 0.00000 0.00000
20.81865 0.48643 0.48643 0.48643 0.00000 -0.00000 -0.00000
21.01883 0.42549 0.42549 0.42549 -0.00000 -0.00000 0.00000
21.21901 0.42553 0.42553 0.42553 0.00000 0.00000 -0.00000
21.41919 0.46111 0.46111 0.46111 0.00000 0.00000 -0.00000
21.61937 0.45488 0.45488 0.45488 0.00000 0.00000 -0.00000
21.81955 0.45742 0.45742 0.45742 0.00000 0.00000 -0.00000
22.01973 0.39420 0.39420 0.39420 0.00000 0.00000 -0.00000
22.21991 0.33492 0.33492 0.33492 0.00000 -0.00000 -0.00000
22.42009 0.34811 0.34811 0.34811 -0.00000 -0.00000 -0.00000
22.62027 0.30886 0.30886 0.30886 -0.00000 -0.00000 0.00000
22.82045 0.31477 0.31477 0.31477 0.00000 -0.00000 -0.00000
23.02063 0.28885 0.28885 0.28885 0.00000 0.00000 -0.00000
23.22081 0.27276 0.27276 0.27276 0.00000 0.00000 0.00000
23.42099 0.25710 0.25710 0.25710 0.00000 0.00000 0.00000
23.62117 0.19083 0.19083 0.19083 0.00000 0.00000 -0.00000
23.82134 0.19019 0.19019 0.19019 -0.00000 0.00000 0.00000
24.02152 0.23782 0.23782 0.23782 -0.00000 0.00000 0.00000
24.22170 0.23882 0.23882 0.23882 -0.00000 0.00000 0.00000
24.42188 0.21747 0.21747 0.21747 -0.00000 -0.00000 0.00000
24.62206 0.20167 0.20167 0.20167 0.00000 -0.00000 0.00000
24.82224 0.23189 0.23189 0.23189 0.00000 0.00000 -0.00000
25.02242 0.21702 0.21702 0.21702 0.00000 -0.00000 -0.00000
25.22260 0.19946 0.19946 0.19946 0.00000 -0.00000 -0.00000
25.42278 0.25525 0.25525 0.25525 0.00000 -0.00000 0.00000
25.62296 0.18917 0.18917 0.18917 -0.00000 -0.00000 0.00000
25.82314 0.18791 0.18791 0.18791 -0.00000 -0.00000 0.00000
26.02332 0.18334 0.18334 0.18334 -0.00000 0.00000 -0.00000
26.22350 0.15299 0.15299 0.15299 -0.00000 -0.00000 0.00000
26.42368 0.17546 0.17546 0.17546 -0.00000 -0.00000 0.00000
26.62386 0.18398 0.18398 0.18398 0.00000 0.00000 0.00000
26.82403 0.16227 0.16227 0.16227 -0.00000 0.00000 0.00000
27.02421 0.17604 0.17604 0.17604 0.00000 0.00000 0.00000
27.22439 0.16331 0.16331 0.16331 0.00000 -0.00000 -0.00000
27.42457 0.17158 0.17158 0.17158 -0.00000 -0.00000 0.00000
27.62475 0.15526 0.15526 0.15526 -0.00000 -0.00000 0.00000
27.82493 0.13914 0.13914 0.13914 -0.00000 -0.00000 0.00000
28.02511 0.14790 0.14790 0.14790 0.00000 -0.00000 0.00000
28.22529 0.13516 0.13516 0.13516 0.00000 0.00000 0.00000
28.42547 0.12619 0.12619 0.12619 0.00000 0.00000 0.00000
28.62565 0.12292 0.12292 0.12292 0.00000 -0.00000 0.00000
28.82583 0.11301 0.11301 0.11301 0.00000 -0.00000 0.00000
29.02601 0.11549 0.11549 0.11549 0.00000 0.00000 0.00000
29.22619 0.10814 0.10814 0.10814 0.00000 0.00000 0.00000
29.42637 0.09279 0.09279 0.09279 -0.00000 -0.00000 0.00000
29.62655 0.09003 0.09003 0.09003 -0.00000 -0.00000 0.00000
29.82673 0.08806 0.08806 0.08806 -0.00000 -0.00000 0.00000
30.02690 0.08753 0.08753 0.08753 -0.00000 -0.00000 -0.00000
30.22708 0.07408 0.07408 0.07408 -0.00000 -0.00000 -0.00000
30.42726 0.06048 0.06048 0.06048 -0.00000 -0.00000 0.00000
30.62744 0.06333 0.06333 0.06333 -0.00000 -0.00000 0.00000
30.82762 0.06275 0.06275 0.06275 -0.00000 -0.00000 0.00000
31.02780 0.05498 0.05498 0.05498 -0.00000 -0.00000 -0.00000
31.22798 0.05266 0.05266 0.05266 -0.00000 -0.00000 -0.00000
31.42816 0.04988 0.04988 0.04988 -0.00000 -0.00000 -0.00000
31.62834 0.04459 0.04459 0.04459 0.00000 0.00000 -0.00000
31.82852 0.03767 0.03767 0.03767 -0.00000 -0.00000 -0.00000
32.02870 0.03529 0.03529 0.03529 -0.00000 -0.00000 -0.00000
32.22888 0.03422 0.03422 0.03422 -0.00000 0.00000 -0.00000
32.42906 0.03099 0.03099 0.03099 0.00000 0.00000 -0.00000
32.62924 0.03343 0.03343 0.03343 0.00000 0.00000 -0.00000
32.82942 0.03242 0.03242 0.03242 0.00000 0.00000 -0.00000
33.02960 0.03599 0.03599 0.03599 -0.00000 0.00000 -0.00000
33.22977 0.03715 0.03715 0.03715 -0.00000 0.00000 -0.00000
33.42995 0.03323 0.03323 0.03323 -0.00000 0.00000 -0.00000
33.63013 0.03531 0.03531 0.03531 0.00000 0.00000 0.00000
33.83031 0.02916 0.02916 0.02916 0.00000 0.00000 0.00000
34.03049 0.02833 0.02833 0.02833 0.00000 0.00000 -0.00000
34.23067 0.02463 0.02463 0.02463 -0.00000 -0.00000 0.00000
34.43085 0.02652 0.02652 0.02652 -0.00000 0.00000 -0.00000
34.63103 0.03657 0.03657 0.03657 0.00000 0.00000 -0.00000
34.83121 0.03591 0.03591 0.03591 0.00000 0.00000 0.00000
35.03139 0.02684 0.02684 0.02684 -0.00000 0.00000 0.00000
35.23157 0.02772 0.02772 0.02772 0.00000 0.00000 -0.00000
35.43175 0.02415 0.02415 0.02415 0.00000 0.00000 0.00000
35.63193 0.02669 0.02669 0.02669 -0.00000 -0.00000 0.00000
35.83211 0.02504 0.02504 0.02504 0.00000 0.00000 -0.00000
36.03229 0.01951 0.01951 0.01951 0.00000 0.00000 0.00000
36.23246 0.02813 0.02813 0.02813 0.00000 0.00000 -0.00000
36.43264 0.02551 0.02551 0.02551 -0.00000 -0.00000 -0.00000
36.63282 0.02019 0.02019 0.02019 0.00000 -0.00000 0.00000
36.83300 0.02264 0.02264 0.02264 0.00000 -0.00000 0.00000
37.03318 0.02034 0.02034 0.02034 0.00000 -0.00000 -0.00000
37.23336 0.02111 0.02111 0.02111 -0.00000 0.00000 -0.00000
37.43354 0.02065 0.02065 0.02065 -0.00000 -0.00000 0.00000
37.63372 0.02044 0.02044 0.02044 -0.00000 -0.00000 0.00000
37.83390 0.02094 0.02094 0.02094 -0.00000 -0.00000 0.00000
38.03408 0.01984 0.01984 0.01984 0.00000 0.00000 -0.00000
38.23426 0.01948 0.01948 0.01948 0.00000 0.00000 -0.00000
38.43444 0.02195 0.02195 0.02195 -0.00000 -0.00000 0.00000
38.63462 0.02186 0.02186 0.02186 -0.00000 -0.00000 0.00000
38.83480 0.02135 0.02135 0.02135 -0.00000 -0.00000 -0.00000
39.03498 0.02318 0.02318 0.02318 -0.00000 -0.00000 0.00000
39.23516 0.02303 0.02303 0.02303 -0.00000 -0.00000 0.00000
39.43533 0.02253 0.02253 0.02253 -0.00000 -0.00000 0.00000
39.63551 0.02485 0.02485 0.02485 0.00000 -0.00000 -0.00000
39.83569 0.02340 0.02340 0.02340 -0.00000 -0.00000 -0.00000
40.03587 0.02420 0.02420 0.02420 -0.00000 -0.00000 -0.00000
40.23605 0.02580 0.02580 0.02580 -0.00000 -0.00000 -0.00000
40.43623 0.02821 0.02821 0.02821 -0.00000 -0.00000 -0.00000
40.63641 0.02782 0.02782 0.02782 -0.00000 -0.00000 -0.00000
40.83659 0.02358 0.02358 0.02358 0.00000 0.00000 -0.00000
41.03677 0.02187 0.02187 0.02187 -0.00000 0.00000 -0.00000
41.23695 0.02491 0.02491 0.02491 -0.00000 -0.00000 -0.00000
41.43713 0.02369 0.02369 0.02369 -0.00000 -0.00000 -0.00000
41.63731 0.02407 0.02407 0.02407 0.00000 0.00000 -0.00000
41.83749 0.02197 0.02197 0.02197 0.00000 -0.00000 -0.00000
42.03767 0.02024 0.02024 0.02024 0.00000 -0.00000 0.00000
42.23785 0.01975 0.01975 0.01975 0.00000 0.00000 0.00000
42.43803 0.01858 0.01858 0.01858 0.00000 0.00000 0.00000
42.63820 0.01786 0.01786 0.01786 -0.00000 -0.00000 0.00000
42.83838 0.01488 0.01488 0.01488 -0.00000 -0.00000 0.00000
43.03856 0.01415 0.01415 0.01415 0.00000 -0.00000 -0.00000
43.23874 0.01044 0.01044 0.01044 0.00000 0.00000 -0.00000
43.43892 0.00950 0.00950 0.00950 0.00000 -0.00000 -0.00000
43.63910 0.00785 0.00785 0.00785 0.00000 -0.00000 -0.00000
43.83928 0.00604 0.00604 0.00604 0.00000 -0.00000 -0.00000
44.03946 0.00502 0.00502 0.00502 0.00000 -0.00000 -0.00000
44.23964 0.00370 0.00370 0.00370 -0.00000 -0.00000 -0.00000
44.43982 0.00298 0.00298 0.00298 -0.00000 -0.00000 0.00000
44.64000 0.00227 0.00227 0.00227 -0.00000 -0.00000 -0.00000
44.84018 0.00210 0.00210 0.00210 -0.00000 -0.00000 -0.00000
45.04036 0.00165 0.00165 0.00165 -0.00000 -0.00000 -0.00000
45.24054 0.00159 0.00159 0.00159 -0.00000 -0.00000 -0.00000
45.44072 0.00160 0.00160 0.00160 -0.00000 -0.00000 -0.00000
45.64090 0.00133 0.00133 0.00133 -0.00000 -0.00000 -0.00000
45.84107 0.00143 0.00143 0.00143 -0.00000 -0.00000 -0.00000
46.04125 0.00141 0.00141 0.00141 -0.00000 -0.00000 -0.00000
46.24143 0.00144 0.00144 0.00144 -0.00000 -0.00000 -0.00000
46.44161 0.00138 0.00138 0.00138 -0.00000 -0.00000 -0.00000
46.64179 0.00122 0.00122 0.00122 -0.00000 -0.00000 -0.00000
46.84197 0.00122 0.00122 0.00122 -0.00000 -0.00000 -0.00000
47.04215 0.00114 0.00114 0.00114 -0.00000 -0.00000 -0.00000
47.24233 0.00113 0.00113 0.00113 -0.00000 0.00000 -0.00000
47.44251 0.00107 0.00107 0.00107 -0.00000 -0.00000 -0.00000
47.64269 0.00105 0.00105 0.00105 -0.00000 -0.00000 -0.00000
47.84287 0.00099 0.00099 0.00099 -0.00000 0.00000 -0.00000
48.04305 0.00094 0.00094 0.00094 -0.00000 0.00000 -0.00000
48.24323 0.00092 0.00092 0.00092 -0.00000 -0.00000 -0.00000
48.44341 0.00089 0.00089 0.00089 -0.00000 -0.00000 -0.00000
48.64359 0.00084 0.00084 0.00084 -0.00000 0.00000 -0.00000
48.84376 0.00085 0.00085 0.00085 -0.00000 0.00000 -0.00000
49.04394 0.00082 0.00082 0.00082 -0.00000 0.00000 -0.00000
49.24412 0.00079 0.00079 0.00079 -0.00000 0.00000 -0.00000
49.44430 0.00076 0.00076 0.00076 -0.00000 0.00000 -0.00000
49.64448 0.00070 0.00070 0.00070 -0.00000 0.00000 -0.00000
49.84466 0.00068 0.00068 0.00068 -0.00000 0.00000 -0.00000
50.04484 0.00065 0.00065 0.00065 -0.00000 0.00000 -0.00000
50.24502 0.00064 0.00064 0.00064 -0.00000 0.00000 -0.00000
50.44520 0.00063 0.00063 0.00063 -0.00000 0.00000 -0.00000
50.64538 0.00062 0.00062 0.00062 -0.00000 0.00000 -0.00000
50.84556 0.00061 0.00061 0.00061 -0.00000 0.00000 -0.00000
51.04574 0.00060 0.00060 0.00060 -0.00000 0.00000 -0.00000
51.24592 0.00059 0.00059 0.00059 -0.00000 0.00000 -0.00000
51.44610 0.00058 0.00058 0.00058 -0.00000 0.00000 -0.00000
51.64628 0.00057 0.00057 0.00057 -0.00000 0.00000 -0.00000
51.84646 0.00056 0.00056 0.00056 -0.00000 0.00000 -0.00000
52.04663 0.00055 0.00055 0.00055 -0.00000 0.00000 -0.00000
52.24681 0.00054 0.00054 0.00054 -0.00000 0.00000 -0.00000
52.44699 0.00053 0.00053 0.00053 -0.00000 0.00000 -0.00000
52.64717 0.00053 0.00053 0.00053 -0.00000 0.00000 -0.00000
52.84735 0.00052 0.00052 0.00052 -0.00000 0.00000 -0.00000
53.04753 0.00051 0.00051 0.00051 -0.00000 0.00000 -0.00000
53.24771 0.00050 0.00050 0.00050 -0.00000 0.00000 -0.00000
53.44789 0.00050 0.00050 0.00050 -0.00000 0.00000 -0.00000
53.64807 0.00049 0.00049 0.00049 -0.00000 0.00000 -0.00000
53.84825 0.00048 0.00048 0.00048 -0.00000 0.00000 -0.00000
54.04843 0.00048 0.00048 0.00048 -0.00000 0.00000 -0.00000
54.24861 0.00047 0.00047 0.00047 -0.00000 0.00000 -0.00000
54.44879 0.00046 0.00046 0.00046 -0.00000 0.00000 -0.00000
54.64897 0.00046 0.00046 0.00046 -0.00000 0.00000 -0.00000
54.84915 0.00045 0.00045 0.00045 -0.00000 0.00000 -0.00000
55.04933 0.00044 0.00044 0.00044 -0.00000 0.00000 -0.00000
55.24950 0.00044 0.00044 0.00044 -0.00000 0.00000 -0.00000
55.44968 0.00043 0.00043 0.00043 -0.00000 0.00000 -0.00000
55.64986 0.00043 0.00043 0.00043 -0.00000 0.00000 -0.00000
55.85004 0.00042 0.00042 0.00042 -0.00000 0.00000 -0.00000
56.05022 0.00042 0.00042 0.00042 -0.00000 0.00000 -0.00000
56.25040 0.00041 0.00041 0.00041 -0.00000 0.00000 -0.00000
56.45058 0.00041 0.00041 0.00041 -0.00000 0.00000 -0.00000
56.65076 0.00040 0.00040 0.00040 -0.00000 0.00000 -0.00000
56.85094 0.00040 0.00040 0.00040 -0.00000 0.00000 -0.00000
57.05112 0.00039 0.00039 0.00039 -0.00000 0.00000 -0.00000
57.25130 0.00039 0.00039 0.00039 -0.00000 0.00000 -0.00000
57.45148 0.00038 0.00038 0.00038 -0.00000 0.00000 -0.00000
57.65166 0.00038 0.00038 0.00038 -0.00000 0.00000 -0.00000
57.85184 0.00037 0.00037 0.00037 -0.00000 0.00000 -0.00000
58.05202 0.00037 0.00037 0.00037 -0.00000 0.00000 -0.00000
58.25220 0.00036 0.00036 0.00036 -0.00000 0.00000 -0.00000
58.45237 0.00036 0.00036 0.00036 -0.00000 0.00000 -0.00000
58.65255 0.00035 0.00035 0.00035 -0.00000 0.00000 -0.00000
58.85273 0.00035 0.00035 0.00035 -0.00000 0.00000 -0.00000
59.05291 0.00035 0.00035 0.00035 -0.00000 0.00000 -0.00000
59.25309 0.00034 0.00034 0.00034 -0.00000 0.00000 -0.00000
59.45327 0.00034 0.00034 0.00034 -0.00000 0.00000 -0.00000
59.65345 0.00033 0.00033 0.00033 -0.00000 0.00000 -0.00000
59.85363 0.00033 0.00033 0.00033 -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 3.07035 3.07035 3.07035 -0.00000 -0.00000 0.00000
0.20018 3.07173 3.07173 3.07173 -0.00000 -0.00000 0.00000
0.40036 3.07590 3.07590 3.07590 -0.00000 -0.00000 0.00000
0.60054 3.08294 3.08294 3.08294 -0.00000 -0.00000 0.00000
0.80072 3.09300 3.09300 3.09300 -0.00000 -0.00000 0.00000
1.00090 3.10631 3.10631 3.10631 -0.00000 -0.00000 0.00000
1.20108 3.12320 3.12320 3.12320 -0.00000 -0.00000 0.00000
1.40126 3.14412 3.14412 3.14412 -0.00000 -0.00000 0.00000
1.60143 3.16974 3.16974 3.16974 -0.00000 -0.00000 0.00000
1.80161 3.20104 3.20104 3.20104 -0.00000 -0.00000 0.00000
2.00179 3.23956 3.23956 3.23956 -0.00000 -0.00000 0.00000
2.20197 3.28790 3.28790 3.28790 -0.00000 -0.00000 0.00000
2.40215 3.35119 3.35119 3.35119 -0.00000 -0.00000 0.00000
2.60233 3.44180 3.44180 3.44180 -0.00000 -0.00000 0.00000
2.80251 3.56200 3.56200 3.56200 -0.00000 -0.00000 0.00000
3.00269 3.44763 3.44763 3.44763 0.00000 -0.00000 -0.00000
3.20287 3.66220 3.66220 3.66220 0.00000 -0.00000 -0.00000
3.40305 3.85321 3.85321 3.85321 0.00000 -0.00000 -0.00000
3.60323 4.09293 4.09293 4.09293 0.00000 -0.00000 -0.00000
3.80341 3.71149 3.71149 3.71149 -0.00000 -0.00000 0.00000
4.00359 3.74744 3.74744 3.74744 -0.00000 -0.00000 -0.00000
4.20377 3.87662 3.87662 3.87662 -0.00000 -0.00000 -0.00000
4.40395 2.26656 2.26656 2.26656 0.00000 0.00000 0.00000
4.60413 2.59724 2.59724 2.59724 0.00000 0.00000 0.00000
4.80430 2.69191 2.69191 2.69191 -0.00000 -0.00000 0.00000
5.00448 2.98008 2.98008 2.98008 -0.00000 -0.00000 -0.00000
5.20466 3.14175 3.14175 3.14175 -0.00000 -0.00000 0.00000
5.40484 3.24772 3.24772 3.24772 -0.00000 -0.00000 0.00000
5.60502 3.42999 3.42999 3.42999 -0.00000 -0.00000 0.00000
5.80520 3.67982 3.67982 3.67982 -0.00000 -0.00000 0.00000
6.00538 3.83989 3.83989 3.83989 -0.00000 -0.00000 0.00000
6.20556 4.05952 4.05952 4.05952 -0.00000 -0.00000 0.00000
6.40574 3.58638 3.58638 3.58638 0.00000 0.00000 -0.00000
6.60592 3.39585 3.39585 3.39585 0.00000 0.00000 -0.00000
6.80610 3.58517 3.58517 3.58517 0.00000 0.00000 -0.00000
7.00628 3.94416 3.94416 3.94416 0.00000 -0.00000 -0.00000
7.20646 3.85128 3.85128 3.85128 -0.00000 0.00000 -0.00000
7.40664 3.78989 3.78989 3.78989 -0.00000 -0.00000 -0.00000
7.60682 3.18067 3.18067 3.18067 0.00000 0.00000 -0.00000
7.80700 3.39778 3.39778 3.39778 -0.00000 -0.00000 0.00000
8.00717 3.05740 3.05740 3.05740 0.00000 0.00000 0.00000
8.20735 3.21457 3.21457 3.21457 0.00000 0.00000 0.00000
8.40753 3.59016 3.59016 3.59016 0.00000 0.00000 0.00000
8.60771 3.77212 3.77212 3.77212 0.00000 0.00000 0.00000
8.80789 3.75324 3.75324 3.75324 0.00000 0.00000 -0.00000
9.00807 3.74012 3.74012 3.74012 -0.00000 -0.00000 0.00000
9.20825 3.68006 3.68006 3.68006 -0.00000 0.00000 0.00000
9.40843 3.80170 3.80170 3.80170 0.00000 0.00000 -0.00000
9.60861 3.26522 3.26522 3.26522 -0.00000 -0.00000 0.00000
9.80879 2.93446 2.93446 2.93446 -0.00000 -0.00000 0.00000
10.00897 2.49733 2.49733 2.49733 -0.00000 -0.00000 0.00000
10.20915 2.66072 2.66072 2.66072 -0.00000 -0.00000 0.00000
10.40933 2.15084 2.15084 2.15084 -0.00000 -0.00000 -0.00000
10.60951 1.54397 1.54397 1.54397 0.00000 0.00000 -0.00000
10.80969 1.79272 1.79272 1.79272 -0.00000 -0.00000 -0.00000
11.00987 1.89952 1.89952 1.89952 0.00000 0.00000 -0.00000
11.21004 1.76422 1.76422 1.76422 -0.00000 -0.00000 0.00000
11.41022 1.79595 1.79595 1.79595 -0.00000 -0.00000 0.00000
11.61040 1.30728 1.30728 1.30728 -0.00000 -0.00000 -0.00000
11.81058 1.56627 1.56627 1.56627 -0.00000 -0.00000 0.00000
12.01076 1.57210 1.57210 1.57210 0.00000 -0.00000 0.00000
12.21094 1.99470 1.99470 1.99470 0.00000 -0.00000 0.00000
12.41112 1.99526 1.99526 1.99526 0.00000 -0.00000 0.00000
12.61130 1.56211 1.56211 1.56211 0.00000 0.00000 -0.00000
12.81148 1.14572 1.14572 1.14572 0.00000 -0.00000 0.00000
13.01166 0.92096 0.92096 0.92096 0.00000 0.00000 0.00000
13.21184 1.20294 1.20294 1.20294 0.00000 0.00000 -0.00000
13.41202 1.38409 1.38409 1.38409 0.00000 -0.00000 -0.00000
13.61220 1.74196 1.74196 1.74196 0.00000 -0.00000 -0.00000
13.81238 1.52288 1.52288 1.52288 -0.00000 -0.00000 -0.00000
14.01256 1.80110 1.80110 1.80110 -0.00000 -0.00000 0.00000
14.21273 2.39976 2.39976 2.39976 -0.00000 -0.00000 -0.00000
14.41291 1.73212 1.73212 1.73212 -0.00000 -0.00000 -0.00000
14.61309 1.51811 1.51811 1.51811 0.00000 -0.00000 0.00000
14.81327 0.29076 0.29076 0.29076 0.00000 -0.00000 -0.00000
15.01345 0.26989 0.26989 0.26989 0.00000 0.00000 -0.00000
15.21363 -0.48175 -0.48175 -0.48175 0.00000 0.00000 -0.00000
15.41381 -0.95849 -0.95849 -0.95849 0.00000 -0.00000 0.00000
15.61399 -1.66551 -1.66551 -1.66551 -0.00000 0.00000 -0.00000
15.81417 -1.36701 -1.36701 -1.36701 0.00000 0.00000 -0.00000
16.01435 -1.40454 -1.40454 -1.40454 0.00000 0.00000 -0.00000
16.21453 -1.43029 -1.43029 -1.43029 0.00000 0.00000 0.00000
16.41471 -1.41050 -1.41050 -1.41050 0.00000 -0.00000 0.00000
16.61489 -1.40695 -1.40695 -1.40695 -0.00000 -0.00000 0.00000
16.81507 -1.11946 -1.11946 -1.11946 0.00000 -0.00000 0.00000
17.01525 -1.02243 -1.02243 -1.02243 0.00000 0.00000 0.00000
17.21543 -0.96902 -0.96902 -0.96902 -0.00000 0.00000 -0.00000
17.41560 -0.85079 -0.85079 -0.85079 0.00000 0.00000 -0.00000
17.61578 -0.76801 -0.76801 -0.76801 -0.00000 -0.00000 0.00000
17.81596 -0.72702 -0.72702 -0.72702 0.00000 -0.00000 0.00000
18.01614 -0.59813 -0.59813 -0.59813 0.00000 -0.00000 0.00000
18.21632 -0.60606 -0.60606 -0.60606 0.00000 0.00000 0.00000
18.41650 -0.46817 -0.46817 -0.46817 0.00000 0.00000 0.00000
18.61668 -0.47076 -0.47076 -0.47076 0.00000 0.00000 0.00000
18.81686 -0.35405 -0.35405 -0.35405 0.00000 0.00000 0.00000
19.01704 -0.44000 -0.44000 -0.44000 -0.00000 0.00000 -0.00000
19.21722 -0.35613 -0.35613 -0.35613 0.00000 0.00000 -0.00000
19.41740 -0.19961 -0.19961 -0.19961 0.00000 0.00000 -0.00000
19.61758 -0.22158 -0.22158 -0.22158 0.00000 0.00000 -0.00000
19.81776 -0.15925 -0.15925 -0.15925 -0.00000 0.00000 -0.00000
20.01794 -0.06679 -0.06679 -0.06679 -0.00000 0.00000 -0.00000
20.21812 -0.05319 -0.05319 -0.05319 0.00000 0.00000 0.00000
20.41830 0.02126 0.02126 0.02126 0.00000 -0.00000 0.00000
20.61847 0.02578 0.02578 0.02578 0.00000 0.00000 -0.00000
20.81865 -0.00882 -0.00882 -0.00882 -0.00000 0.00000 -0.00000
21.01883 0.00964 0.00964 0.00964 -0.00000 0.00000 -0.00000
21.21901 0.10168 0.10168 0.10168 0.00000 0.00000 -0.00000
21.41919 0.04855 0.04855 0.04855 -0.00000 0.00000 -0.00000
21.61937 0.08926 0.08926 0.08926 0.00000 0.00000 -0.00000
21.81955 0.06265 0.06265 0.06265 0.00000 0.00000 -0.00000
22.01973 0.06201 0.06201 0.06201 -0.00000 -0.00000 0.00000
22.21991 0.07905 0.07905 0.07905 -0.00000 -0.00000 0.00000
22.42009 0.08858 0.08858 0.08858 -0.00000 0.00000 0.00000
22.62027 0.12090 0.12090 0.12090 0.00000 0.00000 0.00000
22.82045 0.14890 0.14890 0.14890 0.00000 0.00000 0.00000
23.02063 0.15792 0.15792 0.15792 -0.00000 0.00000 0.00000
23.22081 0.16156 0.16156 0.16156 -0.00000 0.00000 0.00000
23.42099 0.15932 0.15932 0.15932 -0.00000 0.00000 -0.00000
23.62117 0.21386 0.21386 0.21386 -0.00000 -0.00000 0.00000
23.82134 0.27446 0.27446 0.27446 -0.00000 0.00000 0.00000
24.02152 0.32753 0.32753 0.32753 -0.00000 0.00000 0.00000
24.22170 0.28482 0.28482 0.28482 -0.00000 -0.00000 0.00000
24.42188 0.29256 0.29256 0.29256 0.00000 -0.00000 -0.00000
24.62206 0.33354 0.33354 0.33354 0.00000 -0.00000 -0.00000
24.82224 0.35427 0.35427 0.35427 -0.00000 -0.00000 -0.00000
25.02242 0.34095 0.34095 0.34095 -0.00000 -0.00000 -0.00000
25.22260 0.37120 0.37120 0.37120 -0.00000 -0.00000 -0.00000
25.42278 0.35449 0.35449 0.35449 -0.00000 -0.00000 0.00000
25.62296 0.34493 0.34493 0.34493 -0.00000 0.00000 -0.00000
25.82314 0.37244 0.37244 0.37244 0.00000 0.00000 -0.00000
26.02332 0.38114 0.38114 0.38114 0.00000 0.00000 -0.00000
26.22350 0.40433 0.40433 0.40433 0.00000 -0.00000 0.00000
26.42368 0.43268 0.43268 0.43268 0.00000 0.00000 -0.00000
26.62386 0.41573 0.41573 0.41573 0.00000 0.00000 -0.00000
26.82403 0.42735 0.42735 0.42735 0.00000 0.00000 -0.00000
27.02421 0.44283 0.44283 0.44283 0.00000 -0.00000 0.00000
27.22439 0.43942 0.43942 0.43942 0.00000 0.00000 -0.00000
27.42457 0.44429 0.44429 0.44429 -0.00000 0.00000 0.00000
27.62475 0.43806 0.43806 0.43806 0.00000 -0.00000 -0.00000
27.82493 0.45493 0.45493 0.45493 0.00000 0.00000 -0.00000
28.02511 0.45979 0.45979 0.45979 0.00000 0.00000 -0.00000
28.22529 0.46191 0.46191 0.46191 -0.00000 0.00000 -0.00000
28.42547 0.46961 0.46961 0.46961 -0.00000 -0.00000 -0.00000
28.62565 0.47402 0.47402 0.47402 0.00000 0.00000 -0.00000
28.82583 0.48899 0.48899 0.48899 -0.00000 0.00000 -0.00000
29.02601 0.49374 0.49374 0.49374 -0.00000 0.00000 -0.00000
29.22619 0.49554 0.49554 0.49554 -0.00000 0.00000 -0.00000
29.42637 0.50213 0.50213 0.50213 -0.00000 -0.00000 -0.00000
29.62655 0.51458 0.51458 0.51458 -0.00000 -0.00000 -0.00000
29.82673 0.52277 0.52277 0.52277 -0.00000 0.00000 -0.00000
30.02690 0.52395 0.52395 0.52395 -0.00000 0.00000 -0.00000
30.22708 0.52594 0.52594 0.52594 0.00000 0.00000 -0.00000
30.42726 0.54439 0.54439 0.54439 -0.00000 -0.00000 -0.00000
30.62744 0.55321 0.55321 0.55321 -0.00000 0.00000 -0.00000
30.82762 0.55847 0.55847 0.55847 0.00000 0.00000 -0.00000
31.02780 0.56340 0.56340 0.56340 0.00000 0.00000 -0.00000
31.22798 0.57633 0.57633 0.57633 0.00000 0.00000 -0.00000
31.42816 0.57689 0.57689 0.57689 0.00000 0.00000 -0.00000
31.62834 0.58891 0.58891 0.58891 0.00000 0.00000 -0.00000
31.82852 0.59283 0.59283 0.59283 0.00000 0.00000 -0.00000
32.02870 0.60751 0.60751 0.60751 0.00000 0.00000 -0.00000
32.22888 0.61582 0.61582 0.61582 0.00000 0.00000 -0.00000
32.42906 0.62276 0.62276 0.62276 0.00000 0.00000 -0.00000
32.62924 0.63323 0.63323 0.63323 0.00000 0.00000 -0.00000
32.82942 0.64163 0.64163 0.64163 0.00000 0.00000 -0.00000
33.02960 0.64855 0.64855 0.64855 0.00000 0.00000 -0.00000
33.22977 0.65111 0.65111 0.65111 0.00000 0.00000 -0.00000
33.42995 0.65543 0.65543 0.65543 0.00000 0.00000 -0.00000
33.63013 0.65618 0.65618 0.65618 0.00000 0.00000 -0.00000
33.83031 0.66362 0.66362 0.66362 0.00000 0.00000 -0.00000
34.03049 0.66827 0.66827 0.66827 0.00000 0.00000 -0.00000
34.23067 0.67821 0.67821 0.67821 0.00000 0.00000 -0.00000
34.43085 0.68871 0.68871 0.68871 0.00000 0.00000 -0.00000
34.63103 0.69171 0.69171 0.69171 0.00000 0.00000 -0.00000
34.83121 0.68370 0.68370 0.68370 0.00000 0.00000 -0.00000
35.03139 0.69041 0.69041 0.69041 0.00000 0.00000 -0.00000
35.23157 0.69545 0.69545 0.69545 0.00000 0.00000 -0.00000
35.43175 0.70355 0.70355 0.70355 0.00000 0.00000 -0.00000
35.63193 0.70714 0.70714 0.70714 0.00000 0.00000 -0.00000
35.83211 0.70745 0.70745 0.70745 0.00000 0.00000 -0.00000
36.03229 0.71554 0.71554 0.71554 0.00000 0.00000 -0.00000
36.23246 0.72551 0.72551 0.72551 0.00000 0.00000 -0.00000
36.43264 0.71737 0.71737 0.71737 0.00000 0.00000 -0.00000
36.63282 0.72502 0.72502 0.72502 0.00000 0.00000 -0.00000
36.83300 0.73011 0.73011 0.73011 0.00000 0.00000 -0.00000
37.03318 0.73371 0.73371 0.73371 0.00000 0.00000 -0.00000
37.23336 0.73941 0.73941 0.73941 0.00000 0.00000 -0.00000
37.43354 0.74205 0.74205 0.74205 -0.00000 0.00000 -0.00000
37.63372 0.74473 0.74473 0.74473 0.00000 0.00000 -0.00000
37.83390 0.74912 0.74912 0.74912 0.00000 0.00000 -0.00000
38.03408 0.74959 0.74959 0.74959 0.00000 0.00000 -0.00000
38.23426 0.75784 0.75784 0.75784 -0.00000 0.00000 -0.00000
38.43444 0.76113 0.76113 0.76113 -0.00000 -0.00000 -0.00000
38.63462 0.76239 0.76239 0.76239 0.00000 0.00000 -0.00000
38.83480 0.76425 0.76425 0.76425 0.00000 0.00000 -0.00000
39.03498 0.76806 0.76806 0.76806 0.00000 0.00000 -0.00000
39.23516 0.77116 0.77116 0.77116 0.00000 0.00000 -0.00000
39.43533 0.77321 0.77321 0.77321 0.00000 0.00000 -0.00000
39.63551 0.77498 0.77498 0.77498 0.00000 0.00000 -0.00000
39.83569 0.77801 0.77801 0.77801 0.00000 0.00000 -0.00000
40.03587 0.77777 0.77777 0.77777 0.00000 0.00000 -0.00000
40.23605 0.78223 0.78223 0.78223 0.00000 0.00000 -0.00000
40.43623 0.78235 0.78235 0.78235 0.00000 0.00000 -0.00000
40.63641 0.78055 0.78055 0.78055 0.00000 0.00000 -0.00000
40.83659 0.78243 0.78243 0.78243 0.00000 0.00000 -0.00000
41.03677 0.78436 0.78436 0.78436 0.00000 0.00000 -0.00000
41.23695 0.78788 0.78788 0.78788 0.00000 0.00000 -0.00000
41.43713 0.78651 0.78651 0.78651 0.00000 0.00000 -0.00000
41.63731 0.78911 0.78911 0.78911 0.00000 0.00000 -0.00000
41.83749 0.78869 0.78869 0.78869 0.00000 0.00000 0.00000
42.03767 0.79019 0.79019 0.79019 0.00000 0.00000 0.00000
42.23785 0.79221 0.79221 0.79221 0.00000 0.00000 -0.00000
42.43803 0.79251 0.79251 0.79251 0.00000 0.00000 -0.00000
42.63820 0.79438 0.79438 0.79438 0.00000 0.00000 -0.00000
42.83838 0.79549 0.79549 0.79549 0.00000 0.00000 -0.00000
43.03856 0.79632 0.79632 0.79632 0.00000 0.00000 -0.00000
43.23874 0.79804 0.79804 0.79804 0.00000 0.00000 -0.00000
43.43892 0.80122 0.80122 0.80122 0.00000 0.00000 -0.00000
43.63910 0.80260 0.80260 0.80260 0.00000 0.00000 -0.00000
43.83928 0.80615 0.80615 0.80615 0.00000 0.00000 -0.00000
44.03946 0.80866 0.80866 0.80866 0.00000 0.00000 -0.00000
44.23964 0.81155 0.81155 0.81155 0.00000 0.00000 -0.00000
44.43982 0.81428 0.81428 0.81428 0.00000 0.00000 -0.00000
44.64000 0.81706 0.81706 0.81706 0.00000 0.00000 -0.00000
44.84018 0.81984 0.81984 0.81984 0.00000 0.00000 -0.00000
45.04036 0.82240 0.82240 0.82240 0.00000 0.00000 -0.00000
45.24054 0.82495 0.82495 0.82495 0.00000 0.00000 -0.00000
45.44072 0.82718 0.82718 0.82718 0.00000 0.00000 -0.00000
45.64090 0.82941 0.82941 0.82941 0.00000 0.00000 -0.00000
45.84107 0.83155 0.83155 0.83155 0.00000 0.00000 -0.00000
46.04125 0.83358 0.83358 0.83358 0.00000 0.00000 -0.00000
46.24143 0.83549 0.83549 0.83549 0.00000 0.00000 -0.00000
46.44161 0.83724 0.83724 0.83724 0.00000 0.00000 -0.00000
46.64179 0.83908 0.83908 0.83908 0.00000 0.00000 -0.00000
46.84197 0.84090 0.84090 0.84090 0.00000 0.00000 -0.00000
47.04215 0.84268 0.84268 0.84268 0.00000 0.00000 -0.00000
47.24233 0.84436 0.84436 0.84436 0.00000 0.00000 -0.00000
47.44251 0.84602 0.84602 0.84602 0.00000 0.00000 -0.00000
47.64269 0.84765 0.84765 0.84765 0.00000 0.00000 -0.00000
47.84287 0.84923 0.84923 0.84923 0.00000 0.00000 -0.00000
48.04305 0.85081 0.85081 0.85081 0.00000 0.00000 -0.00000
48.24323 0.85235 0.85235 0.85235 0.00000 0.00000 -0.00000
48.44341 0.85383 0.85383 0.85383 0.00000 0.00000 -0.00000
48.64359 0.85532 0.85532 0.85532 0.00000 0.00000 -0.00000
48.84376 0.85679 0.85679 0.85679 0.00000 0.00000 -0.00000
49.04394 0.85817 0.85817 0.85817 0.00000 0.00000 -0.00000
49.24412 0.85958 0.85958 0.85958 0.00000 0.00000 -0.00000
49.44430 0.86093 0.86093 0.86093 0.00000 0.00000 -0.00000
49.64448 0.86229 0.86229 0.86229 0.00000 0.00000 -0.00000
49.84466 0.86362 0.86362 0.86362 0.00000 0.00000 -0.00000
50.04484 0.86494 0.86494 0.86494 0.00000 0.00000 -0.00000
50.24502 0.86624 0.86624 0.86624 0.00000 0.00000 -0.00000
50.44520 0.86750 0.86750 0.86750 0.00000 0.00000 -0.00000
50.64538 0.86875 0.86875 0.86875 0.00000 0.00000 -0.00000
50.84556 0.86997 0.86997 0.86997 0.00000 0.00000 -0.00000
51.04574 0.87117 0.87117 0.87117 0.00000 0.00000 -0.00000
51.24592 0.87236 0.87236 0.87236 0.00000 0.00000 -0.00000
51.44610 0.87352 0.87352 0.87352 0.00000 0.00000 -0.00000
51.64628 0.87467 0.87467 0.87467 0.00000 0.00000 -0.00000
51.84646 0.87579 0.87579 0.87579 0.00000 0.00000 -0.00000
52.04663 0.87690 0.87690 0.87690 0.00000 0.00000 -0.00000
52.24681 0.87800 0.87800 0.87800 0.00000 0.00000 -0.00000
52.44699 0.87908 0.87908 0.87908 0.00000 0.00000 -0.00000
52.64717 0.88014 0.88014 0.88014 0.00000 0.00000 -0.00000
52.84735 0.88118 0.88118 0.88118 0.00000 0.00000 -0.00000
53.04753 0.88221 0.88221 0.88221 0.00000 0.00000 -0.00000
53.24771 0.88323 0.88323 0.88323 0.00000 0.00000 -0.00000
53.44789 0.88423 0.88423 0.88423 0.00000 0.00000 -0.00000
53.64807 0.88521 0.88521 0.88521 0.00000 0.00000 -0.00000
53.84825 0.88619 0.88619 0.88619 0.00000 0.00000 -0.00000
54.04843 0.88715 0.88715 0.88715 0.00000 0.00000 -0.00000
54.24861 0.88809 0.88809 0.88809 0.00000 0.00000 -0.00000
54.44879 0.88903 0.88903 0.88903 0.00000 0.00000 -0.00000
54.64897 0.88995 0.88995 0.88995 0.00000 0.00000 -0.00000
54.84915 0.89086 0.89086 0.89086 0.00000 0.00000 -0.00000
55.04933 0.89175 0.89175 0.89175 0.00000 0.00000 -0.00000
55.24950 0.89264 0.89264 0.89264 0.00000 0.00000 -0.00000
55.44968 0.89351 0.89351 0.89351 0.00000 0.00000 -0.00000
55.64986 0.89437 0.89437 0.89437 0.00000 0.00000 -0.00000
55.85004 0.89522 0.89522 0.89522 0.00000 0.00000 -0.00000
56.05022 0.89606 0.89606 0.89606 0.00000 0.00000 -0.00000
56.25040 0.89689 0.89689 0.89689 0.00000 0.00000 -0.00000
56.45058 0.89770 0.89770 0.89770 0.00000 0.00000 -0.00000
56.65076 0.89851 0.89851 0.89851 0.00000 0.00000 -0.00000
56.85094 0.89931 0.89931 0.89931 0.00000 0.00000 -0.00000
57.05112 0.90009 0.90009 0.90009 0.00000 0.00000 -0.00000
57.25130 0.90087 0.90087 0.90087 0.00000 0.00000 -0.00000
57.45148 0.90164 0.90164 0.90164 0.00000 0.00000 -0.00000
57.65166 0.90240 0.90240 0.90240 0.00000 0.00000 -0.00000
57.85184 0.90315 0.90315 0.90315 0.00000 0.00000 -0.00000
58.05202 0.90389 0.90389 0.90389 0.00000 0.00000 -0.00000
58.25220 0.90462 0.90462 0.90462 0.00000 0.00000 -0.00000
58.45237 0.90534 0.90534 0.90534 0.00000 0.00000 -0.00000
58.65255 0.90605 0.90605 0.90605 0.00000 0.00000 -0.00000
58.85273 0.90676 0.90676 0.90676 0.00000 0.00000 -0.00000
59.05291 0.90745 0.90745 0.90745 0.00000 0.00000 -0.00000
59.25309 0.90814 0.90814 0.90814 0.00000 0.00000 -0.00000
59.45327 0.90882 0.90882 0.90882 0.00000 0.00000 -0.00000
59.65345 0.90949 0.90949 0.90949 0.00000 0.00000 -0.00000
59.85363 0.91016 0.91016 0.91016 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 20.68187 20.68187 20.68187 -0.00000 -0.00000 -0.00000
0.20018 2.07092 2.07092 2.07092 -0.00000 -0.00000 -0.00000
0.40036 1.03964 1.03964 1.03964 -0.00000 -0.00000 -0.00000
0.60054 0.69784 0.69784 0.69784 -0.00000 -0.00000 -0.00000
0.80072 0.52852 0.52852 0.52852 -0.00000 -0.00000 -0.00000
1.00090 0.42834 0.42834 0.42834 -0.00000 -0.00000 -0.00000
1.20108 0.36290 0.36290 0.36290 -0.00000 -0.00000 -0.00000
1.40126 0.31756 0.31756 0.31756 -0.00000 -0.00000 -0.00000
1.60143 0.28509 0.28509 0.28509 -0.00000 -0.00000 -0.00000
1.80161 0.26165 0.26165 0.26165 -0.00000 -0.00000 -0.00000
2.00179 0.24526 0.24526 0.24526 -0.00000 -0.00000 -0.00000
2.20197 0.23536 0.23536 0.23536 -0.00000 -0.00000 -0.00000
2.40215 0.23357 0.23357 0.23357 -0.00000 -0.00000 -0.00000
2.60233 0.25035 0.25035 0.25035 -0.00000 -0.00000 -0.00000
2.80251 0.37748 0.37748 0.37748 0.00000 0.00000 -0.00000
3.00269 0.33035 0.33035 0.33035 -0.00000 0.00000 -0.00000
3.20287 0.34373 0.34373 0.34373 -0.00000 -0.00000 -0.00000
3.40305 0.43909 0.43909 0.43909 -0.00000 -0.00000 -0.00000
3.60323 0.97969 0.97969 0.97969 -0.00000 -0.00000 0.00000
3.80341 1.12903 1.12903 1.12903 -0.00000 -0.00000 -0.00000
4.00359 0.88653 0.88653 0.88653 -0.00000 -0.00000 0.00000
4.20377 2.07793 2.07793 2.07793 -0.00000 0.00000 0.00000
4.40395 1.67479 1.67479 1.67479 -0.00000 -0.00000 0.00000
4.60413 0.74906 0.74906 0.74906 -0.00000 -0.00000 -0.00000
4.80430 0.65144 0.65144 0.65144 -0.00000 0.00000 -0.00000
5.00448 0.48107 0.48107 0.48107 -0.00000 0.00000 -0.00000
5.20466 0.46893 0.46893 0.46893 0.00000 0.00000 -0.00000
5.40484 0.45370 0.45370 0.45370 -0.00000 0.00000 -0.00000
5.60502 0.46167 0.46167 0.46167 0.00000 0.00000 -0.00000
5.80520 0.55621 0.55621 0.55621 0.00000 0.00000 0.00000
6.00538 0.79599 0.79599 0.79599 0.00000 -0.00000 0.00000
6.20556 1.19369 1.19369 1.19369 0.00000 -0.00000 -0.00000
6.40574 1.79461 1.79461 1.79461 0.00000 -0.00000 -0.00000
6.60592 0.94021 0.94021 0.94021 0.00000 0.00000 -0.00000
6.80610 1.18907 1.18907 1.18907 0.00000 0.00000 -0.00000
7.00628 1.28025 1.28025 1.28025 0.00000 0.00000 -0.00000
7.20646 1.96972 1.96972 1.96972 0.00000 -0.00000 0.00000
7.40664 1.98049 1.98049 1.98049 -0.00000 0.00000 -0.00000
7.60682 2.02849 2.02849 2.02849 -0.00000 -0.00000 -0.00000
7.80700 1.84129 1.84129 1.84129 -0.00000 0.00000 -0.00000
8.00717 1.77407 1.77407 1.77407 -0.00000 -0.00000 0.00000
8.20735 1.55137 1.55137 1.55137 -0.00000 -0.00000 0.00000
8.40753 1.39487 1.39487 1.39487 0.00000 -0.00000 0.00000
8.60771 2.04765 2.04765 2.04765 0.00000 -0.00000 0.00000
8.80789 2.12592 2.12592 2.12592 0.00000 0.00000 0.00000
9.00807 2.33574 2.33574 2.33574 0.00000 -0.00000 -0.00000
9.20825 2.55439 2.55439 2.55439 -0.00000 -0.00000 0.00000
9.40843 2.94364 2.94364 2.94364 -0.00000 -0.00000 0.00000
9.60861 3.40704 3.40704 3.40704 -0.00000 0.00000 0.00000
9.80879 3.43637 3.43637 3.43637 -0.00000 -0.00000 0.00000
10.00897 3.21145 3.21145 3.21145 -0.00000 -0.00000 -0.00000
10.20915 3.42783 3.42783 3.42783 -0.00000 -0.00000 0.00000
10.40933 3.61607 3.61607 3.61607 -0.00000 -0.00000 0.00000
10.60951 3.05557 3.05557 3.05557 0.00000 0.00000 0.00000
10.80969 2.76969 2.76969 2.76969 0.00000 0.00000 0.00000
11.00987 2.80410 2.80410 2.80410 -0.00000 0.00000 0.00000
11.21004 2.86489 2.86489 2.86489 -0.00000 0.00000 -0.00000
11.41022 3.03074 3.03074 3.03074 -0.00000 0.00000 -0.00000
11.61040 2.77489 2.77489 2.77489 -0.00000 -0.00000 -0.00000
11.81058 2.51204 2.51204 2.51204 0.00000 0.00000 -0.00000
12.01076 2.36445 2.36445 2.36445 -0.00000 0.00000 -0.00000
12.21094 2.45997 2.45997 2.45997 -0.00000 0.00000 0.00000
12.41112 2.84730 2.84730 2.84730 -0.00000 -0.00000 -0.00000
12.61130 3.37309 3.37309 3.37309 -0.00000 -0.00000 -0.00000
12.81148 3.07561 3.07561 3.07561 -0.00000 -0.00000 -0.00000
13.01166 2.69653 2.69653 2.69653 -0.00000 -0.00000 0.00000
13.21184 2.27726 2.27726 2.27726 -0.00000 -0.00000 0.00000
13.41202 2.38740 2.38740 2.38740 0.00000 -0.00000 0.00000
13.61220 2.55996 2.55996 2.55996 -0.00000 -0.00000 -0.00000
13.81238 2.54586 2.54586 2.54586 -0.00000 -0.00000 0.00000
14.01256 2.55896 2.55896 2.55896 -0.00000 -0.00000 0.00000
14.21273 3.13889 3.13889 3.13889 -0.00000 0.00000 -0.00000
14.41291 4.05771 4.05771 4.05771 0.00000 -0.00000 -0.00000
14.61309 4.24159 4.24159 4.24159 -0.00000 -0.00000 0.00000
14.81327 4.70549 4.70549 4.70549 -0.00000 -0.00000 0.00000
15.01345 3.99552 3.99552 3.99552 0.00000 0.00000 -0.00000
15.21363 4.06215 4.06215 4.06215 -0.00000 -0.00000 0.00000
15.41381 4.19522 4.19522 4.19522 -0.00000 -0.00000 0.00000
15.61399 3.22163 3.22163 3.22163 -0.00000 -0.00000 0.00000
15.81417 2.72343 2.72343 2.72343 -0.00000 -0.00000 -0.00000
16.01435 2.37042 2.37042 2.37042 -0.00000 -0.00000 -0.00000
16.21453 2.20268 2.20268 2.20268 -0.00000 -0.00000 -0.00000
16.41471 2.01072 2.01072 2.01072 -0.00000 0.00000 -0.00000
16.61489 1.47136 1.47136 1.47136 0.00000 -0.00000 -0.00000
16.81507 1.36812 1.36812 1.36812 -0.00000 -0.00000 -0.00000
17.01525 1.36319 1.36319 1.36319 -0.00000 -0.00000 0.00000
17.21543 1.12139 1.12139 1.12139 -0.00000 -0.00000 0.00000
17.41560 1.00244 1.00244 1.00244 -0.00000 -0.00000 0.00000
17.61578 0.99663 0.99663 0.99663 -0.00000 -0.00000 -0.00000
17.81596 0.88585 0.88585 0.88585 -0.00000 -0.00000 -0.00000
18.01614 0.80007 0.80007 0.80007 0.00000 -0.00000 0.00000
18.21632 0.84137 0.84137 0.84137 -0.00000 -0.00000 0.00000
18.41650 0.66093 0.66093 0.66093 -0.00000 -0.00000 0.00000
18.61668 0.69275 0.69275 0.69275 0.00000 -0.00000 0.00000
18.81686 0.67672 0.67672 0.67672 -0.00000 -0.00000 0.00000
19.01704 0.64180 0.64180 0.64180 -0.00000 -0.00000 0.00000
19.21722 0.48095 0.48095 0.48095 -0.00000 -0.00000 0.00000
19.41740 0.48389 0.48389 0.48389 0.00000 0.00000 -0.00000
19.61758 0.52317 0.52317 0.52317 0.00000 -0.00000 0.00000
19.81776 0.44607 0.44607 0.44607 0.00000 0.00000 0.00000
20.01794 0.43434 0.43434 0.43434 0.00000 0.00000 0.00000
20.21812 0.46404 0.46404 0.46404 -0.00000 -0.00000 -0.00000
20.41830 0.45873 0.45873 0.45873 -0.00000 -0.00000 0.00000
20.61847 0.48049 0.48049 0.48049 -0.00000 -0.00000 0.00000
20.81865 0.47672 0.47672 0.47672 -0.00000 -0.00000 0.00000
21.01883 0.41606 0.41606 0.41606 -0.00000 -0.00000 -0.00000
21.21901 0.41706 0.41706 0.41706 -0.00000 -0.00000 0.00000
21.41919 0.45221 0.45221 0.45221 -0.00000 -0.00000 0.00000
21.61937 0.44645 0.44645 0.44645 -0.00000 0.00000 -0.00000
21.81955 0.44882 0.44882 0.44882 0.00000 0.00000 -0.00000
22.01973 0.38567 0.38567 0.38567 0.00000 0.00000 -0.00000
22.21991 0.32663 0.32663 0.32663 0.00000 0.00000 -0.00000
22.42009 0.33997 0.33997 0.33997 0.00000 0.00000 -0.00000
22.62027 0.30108 0.30108 0.30108 0.00000 0.00000 -0.00000
22.82045 0.30730 0.30730 0.30730 0.00000 0.00000 -0.00000
23.02063 0.28152 0.28152 0.28152 -0.00000 0.00000 -0.00000
23.22081 0.26553 0.26553 0.26553 -0.00000 0.00000 0.00000
23.42099 0.24991 0.24991 0.24991 -0.00000 -0.00000 -0.00000
23.62117 0.18417 0.18417 0.18417 -0.00000 -0.00000 0.00000
23.82134 0.18410 0.18410 0.18410 0.00000 0.00000 -0.00000
24.02152 0.23222 0.23222 0.23222 0.00000 0.00000 -0.00000
24.22170 0.23291 0.23291 0.23291 0.00000 0.00000 -0.00000
24.42188 0.21167 0.21167 0.21167 0.00000 0.00000 -0.00000
24.62206 0.19625 0.19625 0.19625 -0.00000 -0.00000 0.00000
24.82224 0.22668 0.22668 0.22668 0.00000 -0.00000 0.00000
25.02242 0.21175 0.21175 0.21175 -0.00000 -0.00000 -0.00000
25.22260 0.19447 0.19447 0.19447 -0.00000 -0.00000 -0.00000
25.42278 0.25016 0.25016 0.25016 0.00000 0.00000 -0.00000
25.62296 0.18405 0.18405 0.18405 -0.00000 -0.00000 -0.00000
25.82314 0.18305 0.18305 0.18305 0.00000 -0.00000 -0.00000
26.02332 0.17858 0.17858 0.17858 0.00000 0.00000 0.00000
26.22350 0.14845 0.14845 0.14845 0.00000 0.00000 0.00000
26.42368 0.17116 0.17116 0.17116 0.00000 0.00000 0.00000
26.62386 0.17959 0.17959 0.17959 0.00000 -0.00000 -0.00000
26.82403 0.15800 0.15800 0.15800 0.00000 -0.00000 -0.00000
27.02421 0.17191 0.17191 0.17191 0.00000 -0.00000 0.00000
27.22439 0.15919 0.15919 0.15919 0.00000 0.00000 0.00000
27.42457 0.16752 0.16752 0.16752 0.00000 -0.00000 0.00000
27.62475 0.15119 0.15119 0.15119 0.00000 0.00000 0.00000
27.82493 0.13522 0.13522 0.13522 -0.00000 0.00000 0.00000
28.02511 0.14405 0.14405 0.14405 -0.00000 0.00000 0.00000
28.22529 0.13134 0.13134 0.13134 0.00000 0.00000 -0.00000
28.42547 0.12245 0.12245 0.12245 -0.00000 0.00000 -0.00000
28.62565 0.11924 0.11924 0.11924 -0.00000 0.00000 -0.00000
28.82583 0.10947 0.10947 0.10947 0.00000 -0.00000 -0.00000
29.02601 0.11200 0.11200 0.11200 0.00000 -0.00000 0.00000
29.22619 0.10469 0.10469 0.10469 0.00000 0.00000 -0.00000
29.42637 0.08941 0.08941 0.08941 0.00000 0.00000 0.00000
29.62655 0.08675 0.08675 0.08675 0.00000 0.00000 0.00000
29.82673 0.08486 0.08486 0.08486 0.00000 -0.00000 0.00000
30.02690 0.08436 0.08436 0.08436 0.00000 0.00000 0.00000
30.22708 0.07094 0.07094 0.07094 0.00000 0.00000 0.00000
30.42726 0.05748 0.05748 0.05748 0.00000 0.00000 0.00000
30.62744 0.06041 0.06041 0.06041 0.00000 0.00000 0.00000
30.82762 0.05989 0.05989 0.05989 0.00000 0.00000 0.00000
31.02780 0.05217 0.05217 0.05217 0.00000 0.00000 -0.00000
31.22798 0.04995 0.04995 0.04995 0.00000 -0.00000 0.00000
31.42816 0.04719 0.04719 0.04719 0.00000 -0.00000 -0.00000
31.62834 0.04199 0.04199 0.04199 0.00000 -0.00000 -0.00000
31.82852 0.03511 0.03511 0.03511 0.00000 0.00000 -0.00000
32.02870 0.03284 0.03284 0.03284 0.00000 0.00000 0.00000
32.22888 0.03184 0.03184 0.03184 0.00000 0.00000 0.00000
32.42906 0.02866 0.02866 0.02866 -0.00000 0.00000 0.00000
32.62924 0.03118 0.03118 0.03118 0.00000 0.00000 0.00000
32.82942 0.03024 0.03024 0.03024 0.00000 0.00000 -0.00000
33.02960 0.03386 0.03386 0.03386 -0.00000 -0.00000 -0.00000
33.22977 0.03505 0.03505 0.03505 -0.00000 -0.00000 -0.00000
33.42995 0.03117 0.03117 0.03117 -0.00000 -0.00000 -0.00000
33.63013 0.03326 0.03326 0.03326 -0.00000 -0.00000 -0.00000
33.83031 0.02717 0.02717 0.02717 -0.00000 -0.00000 -0.00000
34.03049 0.02638 0.02638 0.02638 -0.00000 -0.00000 -0.00000
34.23067 0.02275 0.02275 0.02275 -0.00000 -0.00000 -0.00000
34.43085 0.02471 0.02471 0.02471 -0.00000 -0.00000 -0.00000
34.63103 0.03479 0.03479 0.03479 -0.00000 -0.00000 -0.00000
34.83121 0.03409 0.03409 0.03409 -0.00000 -0.00000 -0.00000
35.03139 0.02507 0.02507 0.02507 0.00000 -0.00000 0.00000
35.23157 0.02599 0.02599 0.02599 0.00000 -0.00000 0.00000
35.43175 0.02247 0.02247 0.02247 0.00000 0.00000 0.00000
35.63193 0.02505 0.02505 0.02505 0.00000 0.00000 0.00000
35.83211 0.02340 0.02340 0.02340 -0.00000 -0.00000 0.00000
36.03229 0.01793 0.01793 0.01793 -0.00000 -0.00000 0.00000
36.23246 0.02662 0.02662 0.02662 -0.00000 -0.00000 0.00000
36.43264 0.02395 0.02395 0.02395 -0.00000 0.00000 0.00000
36.63282 0.01869 0.01869 0.01869 -0.00000 0.00000 0.00000
36.83300 0.02118 0.02118 0.02118 0.00000 0.00000 0.00000
37.03318 0.01890 0.01890 0.01890 0.00000 0.00000 -0.00000
37.23336 0.01971 0.01971 0.01971 0.00000 0.00000 -0.00000
37.43354 0.01927 0.01927 0.01927 0.00000 -0.00000 -0.00000
37.63372 0.01908 0.01908 0.01908 0.00000 -0.00000 0.00000
37.83390 0.01961 0.01961 0.01961 0.00000 -0.00000 0.00000
38.03408 0.01852 0.01852 0.01852 -0.00000 0.00000 0.00000
38.23426 0.01822 0.01822 0.01822 -0.00000 0.00000 -0.00000
38.43444 0.02071 0.02071 0.02071 0.00000 0.00000 0.00000
38.63462 0.02063 0.02063 0.02063 -0.00000 -0.00000 0.00000
38.83480 0.02013 0.02013 0.02013 -0.00000 -0.00000 -0.00000
39.03498 0.02199 0.02199 0.02199 -0.00000 0.00000 0.00000
39.23516 0.02186 0.02186 0.02186 -0.00000 0.00000 0.00000
39.43533 0.02138 0.02138 0.02138 0.00000 0.00000 0.00000
39.63551 0.02372 0.02372 0.02372 0.00000 0.00000 -0.00000
39.83569 0.02228 0.02228 0.02228 -0.00000 -0.00000 -0.00000
40.03587 0.02308 0.02308 0.02308 0.00000 0.00000 -0.00000
40.23605 0.02472 0.02472 0.02472 0.00000 0.00000 -0.00000
40.43623 0.02714 0.02714 0.02714 -0.00000 0.00000 -0.00000
40.63641 0.02674 0.02674 0.02674 -0.00000 0.00000 0.00000
40.83659 0.02251 0.02251 0.02251 0.00000 0.00000 0.00000
41.03677 0.02082 0.02082 0.02082 0.00000 0.00000 0.00000
41.23695 0.02388 0.02388 0.02388 0.00000 0.00000 -0.00000
41.43713 0.02266 0.02266 0.02266 0.00000 -0.00000 0.00000
41.63731 0.02306 0.02306 0.02306 0.00000 0.00000 -0.00000
41.83749 0.02096 0.02096 0.02096 -0.00000 0.00000 -0.00000
42.03767 0.01924 0.01924 0.01924 -0.00000 -0.00000 0.00000
42.23785 0.01877 0.01877 0.01877 -0.00000 -0.00000 0.00000
42.43803 0.01760 0.01760 0.01760 -0.00000 -0.00000 -0.00000
42.63820 0.01690 0.01690 0.01690 -0.00000 0.00000 -0.00000
42.83838 0.01393 0.01393 0.01393 0.00000 0.00000 -0.00000
43.03856 0.01321 0.01321 0.01321 0.00000 -0.00000 0.00000
43.23874 0.00950 0.00950 0.00950 -0.00000 -0.00000 0.00000
43.43892 0.00858 0.00858 0.00858 -0.00000 -0.00000 0.00000
43.63910 0.00694 0.00694 0.00694 -0.00000 -0.00000 0.00000
43.83928 0.00515 0.00515 0.00515 -0.00000 0.00000 0.00000
44.03946 0.00415 0.00415 0.00415 -0.00000 0.00000 0.00000
44.23964 0.00285 0.00285 0.00285 -0.00000 0.00000 0.00000
44.43982 0.00215 0.00215 0.00215 -0.00000 -0.00000 -0.00000
44.64000 0.00145 0.00145 0.00145 -0.00000 -0.00000 0.00000
44.84018 0.00130 0.00130 0.00130 -0.00000 -0.00000 0.00000
45.04036 0.00086 0.00086 0.00086 -0.00000 -0.00000 0.00000
45.24054 0.00082 0.00082 0.00082 -0.00000 -0.00000 -0.00000
45.44072 0.00084 0.00084 0.00084 -0.00000 -0.00000 -0.00000
45.64090 0.00058 0.00058 0.00058 -0.00000 -0.00000 0.00000
45.84107 0.00069 0.00069 0.00069 -0.00000 -0.00000 0.00000
46.04125 0.00069 0.00069 0.00069 -0.00000 -0.00000 0.00000
46.24143 0.00073 0.00073 0.00073 -0.00000 0.00000 0.00000
46.44161 0.00068 0.00068 0.00068 -0.00000 0.00000 0.00000
46.64179 0.00053 0.00053 0.00053 -0.00000 0.00000 0.00000
46.84197 0.00054 0.00054 0.00054 -0.00000 0.00000 -0.00000
47.04215 0.00047 0.00047 0.00047 -0.00000 0.00000 -0.00000
47.24233 0.00047 0.00047 0.00047 -0.00000 0.00000 -0.00000
47.44251 0.00042 0.00042 0.00042 0.00000 0.00000 0.00000
47.64269 0.00041 0.00041 0.00041 -0.00000 -0.00000 0.00000
47.84287 0.00036 0.00036 0.00036 -0.00000 -0.00000 -0.00000
48.04305 0.00032 0.00032 0.00032 -0.00000 0.00000 0.00000
48.24323 0.00031 0.00031 0.00031 -0.00000 0.00000 0.00000
48.44341 0.00029 0.00029 0.00029 -0.00000 0.00000 0.00000
48.64359 0.00025 0.00025 0.00025 -0.00000 -0.00000 0.00000
48.84376 0.00027 0.00027 0.00027 -0.00000 0.00000 0.00000
49.04394 0.00024 0.00024 0.00024 -0.00000 0.00000 -0.00000
49.24412 0.00022 0.00022 0.00022 -0.00000 -0.00000 -0.00000
49.44430 0.00020 0.00020 0.00020 -0.00000 0.00000 0.00000
49.64448 0.00015 0.00015 0.00015 -0.00000 -0.00000 0.00000
49.84466 0.00013 0.00013 0.00013 -0.00000 -0.00000 0.00000
50.04484 0.00012 0.00012 0.00012 -0.00000 -0.00000 0.00000
50.24502 0.00011 0.00011 0.00011 -0.00000 -0.00000 0.00000
50.44520 0.00010 0.00010 0.00010 -0.00000 -0.00000 0.00000
50.64538 0.00010 0.00010 0.00010 -0.00000 -0.00000 0.00000
50.84556 0.00009 0.00009 0.00009 -0.00000 -0.00000 0.00000
51.04574 0.00009 0.00009 0.00009 -0.00000 -0.00000 0.00000
51.24592 0.00009 0.00009 0.00009 -0.00000 -0.00000 0.00000
51.44610 0.00009 0.00009 0.00009 -0.00000 -0.00000 0.00000
51.64628 0.00008 0.00008 0.00008 -0.00000 -0.00000 0.00000
51.84646 0.00008 0.00008 0.00008 -0.00000 -0.00000 0.00000
52.04663 0.00008 0.00008 0.00008 -0.00000 -0.00000 0.00000
52.24681 0.00008 0.00008 0.00008 -0.00000 -0.00000 0.00000
52.44699 0.00007 0.00007 0.00007 -0.00000 -0.00000 0.00000
52.64717 0.00007 0.00007 0.00007 -0.00000 -0.00000 0.00000
52.84735 0.00007 0.00007 0.00007 -0.00000 -0.00000 0.00000
53.04753 0.00007 0.00007 0.00007 -0.00000 -0.00000 0.00000
53.24771 0.00007 0.00007 0.00007 -0.00000 -0.00000 0.00000
53.44789 0.00006 0.00006 0.00006 -0.00000 -0.00000 0.00000
53.64807 0.00006 0.00006 0.00006 -0.00000 -0.00000 0.00000
53.84825 0.00006 0.00006 0.00006 -0.00000 -0.00000 0.00000
54.04843 0.00006 0.00006 0.00006 -0.00000 -0.00000 0.00000
54.24861 0.00006 0.00006 0.00006 -0.00000 -0.00000 0.00000
54.44879 0.00006 0.00006 0.00006 -0.00000 -0.00000 0.00000
54.64897 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000
54.84915 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000
55.04933 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000
55.24950 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000
55.44968 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000
55.64986 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000
55.85004 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000
56.05022 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000
56.25040 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000
56.45058 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000
56.65076 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000
56.85094 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000
57.05112 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000
57.25130 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000
57.45148 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000
57.65166 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000
57.85184 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000
58.05202 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000
58.25220 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000
58.45237 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000
58.65255 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000
58.85273 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000
59.05291 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000
59.25309 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000
59.45327 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000
59.65345 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000
59.85363 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 3.06865 3.06865 3.06865 -0.00000 -0.00000 -0.00000
0.20018 3.07001 3.07001 3.07001 -0.00000 -0.00000 -0.00000
0.40036 3.07417 3.07417 3.07417 -0.00000 -0.00000 -0.00000
0.60054 3.08118 3.08118 3.08118 -0.00000 -0.00000 -0.00000
0.80072 3.09120 3.09120 3.09120 -0.00000 -0.00000 -0.00000
1.00090 3.10446 3.10446 3.10446 -0.00000 -0.00000 -0.00000
1.20108 3.12127 3.12127 3.12127 -0.00000 -0.00000 -0.00000
1.40126 3.14209 3.14209 3.14209 -0.00000 -0.00000 -0.00000
1.60143 3.16758 3.16758 3.16758 -0.00000 -0.00000 -0.00000
1.80161 3.19872 3.19872 3.19872 -0.00000 -0.00000 -0.00000
2.00179 3.23699 3.23699 3.23699 -0.00000 -0.00000 -0.00000
2.20197 3.28495 3.28495 3.28495 -0.00000 -0.00000 -0.00000
2.40215 3.34756 3.34756 3.34756 -0.00000 -0.00000 -0.00000
2.60233 3.43644 3.43644 3.43644 -0.00000 -0.00000 -0.00000
2.80251 3.54744 3.54744 3.54744 -0.00000 -0.00000 -0.00000
3.00269 3.43612 3.43612 3.43612 -0.00000 -0.00000 -0.00000
3.20287 3.65059 3.65059 3.65059 -0.00000 -0.00000 -0.00000
3.40305 3.83668 3.83668 3.83668 -0.00000 -0.00000 -0.00000
3.60323 4.04728 4.04728 4.04728 -0.00000 -0.00000 -0.00000
3.80341 3.65916 3.65916 3.65916 0.00000 0.00000 -0.00000
4.00359 3.70961 3.70961 3.70961 0.00000 0.00000 -0.00000
4.20377 3.78347 3.78347 3.78347 -0.00000 0.00000 -0.00000
4.40395 2.19319 2.19319 2.19319 0.00000 0.00000 -0.00000
4.60413 2.56795 2.56795 2.56795 0.00000 0.00000 -0.00000
4.80430 2.66788 2.66788 2.66788 0.00000 0.00000 0.00000
5.00448 2.96409 2.96409 2.96409 0.00000 0.00000 0.00000
5.20466 3.12687 3.12687 3.12687 0.00000 0.00000 0.00000
5.40484 3.23398 3.23398 3.23398 0.00000 -0.00000 0.00000
5.60502 3.41655 3.41655 3.41655 0.00000 -0.00000 0.00000
5.80520 3.66371 3.66371 3.66371 -0.00000 -0.00000 0.00000
6.00538 3.81633 3.81633 3.81633 0.00000 -0.00000 -0.00000
6.20556 4.02394 4.02394 4.02394 0.00000 -0.00000 -0.00000
6.40574 3.53262 3.53262 3.53262 -0.00000 0.00000 0.00000
6.60592 3.36964 3.36964 3.36964 -0.00000 -0.00000 0.00000
6.80610 3.55235 3.55235 3.55235 -0.00000 -0.00000 0.00000
7.00628 3.90989 3.90989 3.90989 -0.00000 -0.00000 0.00000
7.20646 3.79853 3.79853 3.79853 -0.00000 -0.00000 -0.00000
7.40664 3.73824 3.73824 3.73824 -0.00000 0.00000 -0.00000
7.60682 3.12875 3.12875 3.12875 -0.00000 -0.00000 0.00000
7.80700 3.35209 3.35209 3.35209 -0.00000 -0.00000 0.00000
8.00717 3.01436 3.01436 3.01436 0.00000 -0.00000 0.00000
8.20735 3.17809 3.17809 3.17809 0.00000 0.00000 0.00000
8.40753 3.55846 3.55846 3.55846 0.00000 0.00000 0.00000
8.60771 3.72589 3.72589 3.72589 -0.00000 0.00000 0.00000
8.80789 3.70630 3.70630 3.70630 -0.00000 -0.00000 -0.00000
9.00807 3.68955 3.68955 3.68955 -0.00000 -0.00000 0.00000
9.20825 3.62578 3.62578 3.62578 -0.00000 -0.00000 0.00000
9.40843 3.74031 3.74031 3.74031 -0.00000 -0.00000 -0.00000
9.60861 3.19523 3.19523 3.19523 -0.00000 0.00000 -0.00000
9.80879 2.86523 2.86523 2.86523 0.00000 -0.00000 0.00000
10.00897 2.43382 2.43382 2.43382 0.00000 0.00000 0.00000
10.20915 2.59428 2.59428 2.59428 0.00000 0.00000 0.00000
10.40933 2.08183 2.08183 2.08183 0.00000 0.00000 -0.00000
10.60951 1.48675 1.48675 1.48675 0.00000 0.00000 -0.00000
10.80969 1.74190 1.74190 1.74190 -0.00000 0.00000 -0.00000
11.00987 1.84901 1.84901 1.84901 -0.00000 -0.00000 -0.00000
11.21004 1.71347 1.71347 1.71347 -0.00000 -0.00000 -0.00000
11.41022 1.74313 1.74313 1.74313 -0.00000 -0.00000 -0.00000
11.61040 1.25969 1.25969 1.25969 0.00000 0.00000 -0.00000
11.81058 1.52402 1.52402 1.52402 -0.00000 0.00000 0.00000
12.01076 1.53303 1.53303 1.53303 -0.00000 -0.00000 0.00000
12.21094 1.95478 1.95478 1.95478 -0.00000 -0.00000 0.00000
12.41112 1.94969 1.94969 1.94969 -0.00000 -0.00000 -0.00000
12.61130 1.50877 1.50877 1.50877 -0.00000 -0.00000 0.00000
12.81148 1.09783 1.09783 1.09783 -0.00000 -0.00000 0.00000
13.01166 0.87962 0.87962 0.87962 0.00000 -0.00000 0.00000
13.21184 1.16865 1.16865 1.16865 0.00000 0.00000 0.00000
13.41202 1.34866 1.34866 1.34866 0.00000 -0.00000 -0.00000
13.61220 1.70456 1.70456 1.70456 -0.00000 -0.00000 0.00000
13.81238 1.48622 1.48622 1.48622 0.00000 -0.00000 -0.00000
14.01256 1.76484 1.76484 1.76484 0.00000 -0.00000 -0.00000
14.21273 2.35592 2.35592 2.35592 0.00000 -0.00000 -0.00000
14.41291 1.67600 1.67600 1.67600 0.00000 -0.00000 0.00000
14.61309 1.46026 1.46026 1.46026 -0.00000 -0.00000 0.00000
14.81327 0.22716 0.22716 0.22716 0.00000 0.00000 -0.00000
15.01345 0.21670 0.21670 0.21670 -0.00000 0.00000 -0.00000
15.21363 -0.53527 -0.53527 -0.53527 -0.00000 -0.00000 0.00000
15.41381 -1.01318 -1.01318 -1.01318 -0.00000 0.00000 0.00000
15.61399 -1.70703 -1.70703 -1.70703 0.00000 0.00000 -0.00000
15.81417 -1.40167 -1.40167 -1.40167 -0.00000 0.00000 -0.00000
16.01435 -1.43432 -1.43432 -1.43432 -0.00000 -0.00000 -0.00000
16.21453 -1.45767 -1.45767 -1.45767 0.00000 0.00000 0.00000
16.41471 -1.43521 -1.43521 -1.43521 0.00000 0.00000 -0.00000
16.61489 -1.42483 -1.42483 -1.42483 0.00000 0.00000 0.00000
16.81507 -1.13588 -1.13588 -1.13588 0.00000 0.00000 0.00000
17.01525 -1.03860 -1.03860 -1.03860 0.00000 0.00000 0.00000
17.21543 -0.98217 -0.98217 -0.98217 0.00000 0.00000 0.00000
17.41560 -0.86241 -0.86241 -0.86241 0.00000 0.00000 -0.00000
17.61578 -0.77943 -0.77943 -0.77943 0.00000 0.00000 0.00000
17.81596 -0.73706 -0.73706 -0.73706 0.00000 0.00000 0.00000
18.01614 -0.60710 -0.60710 -0.60710 0.00000 0.00000 0.00000
18.21632 -0.61539 -0.61539 -0.61539 0.00000 0.00000 -0.00000
18.41650 -0.47541 -0.47541 -0.47541 0.00000 0.00000 0.00000
18.61668 -0.47827 -0.47827 -0.47827 0.00000 0.00000 -0.00000
18.81686 -0.36130 -0.36130 -0.36130 0.00000 0.00000 0.00000
19.01704 -0.44682 -0.44682 -0.44682 0.00000 0.00000 -0.00000
19.21722 -0.36118 -0.36118 -0.36118 0.00000 0.00000 -0.00000
19.41740 -0.20464 -0.20464 -0.20464 0.00000 0.00000 -0.00000
19.61758 -0.22695 -0.22695 -0.22695 0.00000 0.00000 -0.00000
19.81776 -0.16378 -0.16378 -0.16378 0.00000 0.00000 -0.00000
20.01794 -0.07116 -0.07116 -0.07116 0.00000 0.00000 -0.00000
20.21812 -0.05781 -0.05781 -0.05781 0.00000 0.00000 -0.00000
20.41830 0.01674 0.01674 0.01674 0.00000 0.00000 -0.00000
20.61847 0.02110 0.02110 0.02110 0.00000 0.00000 -0.00000
20.81865 -0.01343 -0.01343 -0.01343 0.00000 0.00000 -0.00000
21.01883 0.00566 0.00566 0.00566 0.00000 0.00000 -0.00000
21.21901 0.09773 0.09773 0.09773 0.00000 0.00000 -0.00000
21.41919 0.04431 0.04431 0.04431 0.00000 0.00000 -0.00000
21.61937 0.08512 0.08512 0.08512 0.00000 0.00000 -0.00000
21.81955 0.05852 0.05852 0.05852 0.00000 0.00000 -0.00000
22.01973 0.05849 0.05849 0.05849 0.00000 0.00000 0.00000
22.21991 0.07611 0.07611 0.07611 0.00000 0.00000 0.00000
22.42009 0.08553 0.08553 0.08553 0.00000 0.00000 0.00000
22.62027 0.11823 0.11823 0.11823 0.00000 0.00000 -0.00000
22.82045 0.14620 0.14620 0.14620 0.00000 0.00000 0.00000
23.02063 0.15547 0.15547 0.15547 0.00000 0.00000 0.00000
23.22081 0.15926 0.15926 0.15926 0.00000 0.00000 -0.00000
23.42099 0.15717 0.15717 0.15717 0.00000 0.00000 0.00000
23.62117 0.21230 0.21230 0.21230 0.00000 0.00000 0.00000
23.82134 0.27292 0.27292 0.27292 0.00000 0.00000 -0.00000
24.02152 0.32559 0.32559 0.32559 0.00000 0.00000 0.00000
24.22170 0.28290 0.28290 0.28290 -0.00000 -0.00000 0.00000
24.42188 0.29083 0.29083 0.29083 0.00000 -0.00000 0.00000
24.62206 0.33195 0.33195 0.33195 0.00000 -0.00000 0.00000
24.82224 0.35244 0.35244 0.35244 0.00000 0.00000 0.00000
25.02242 0.33926 0.33926 0.33926 0.00000 0.00000 -0.00000
25.22260 0.36966 0.36966 0.36966 0.00000 0.00000 -0.00000
25.42278 0.35252 0.35252 0.35252 0.00000 0.00000 0.00000
25.62296 0.34349 0.34349 0.34349 0.00000 0.00000 0.00000
25.82314 0.37103 0.37103 0.37103 0.00000 0.00000 0.00000
26.02332 0.37977 0.37977 0.37977 0.00000 0.00000 0.00000
26.22350 0.40320 0.40320 0.40320 0.00000 0.00000 0.00000
26.42368 0.43138 0.43138 0.43138 0.00000 0.00000 -0.00000
26.62386 0.41438 0.41438 0.41438 0.00000 0.00000 -0.00000
26.82403 0.42617 0.42617 0.42617 0.00000 0.00000 0.00000
27.02421 0.44156 0.44156 0.44156 0.00000 0.00000 0.00000
27.22439 0.43826 0.43826 0.43826 0.00000 0.00000 0.00000
27.42457 0.44308 0.44308 0.44308 0.00000 0.00000 -0.00000
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33.02960 0.64836 0.64836 0.64836 0.00000 0.00000 0.00000
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33.42995 0.65526 0.65526 0.65526 0.00000 0.00000 -0.00000
33.63013 0.65599 0.65599 0.65599 0.00000 0.00000 0.00000
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34.23067 0.67809 0.67809 0.67809 0.00000 0.00000 0.00000
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34.83121 0.68351 0.68351 0.68351 0.00000 0.00000 0.00000
35.03139 0.69028 0.69028 0.69028 0.00000 0.00000 0.00000
35.23157 0.69531 0.69531 0.69531 0.00000 0.00000 0.00000
35.43175 0.70343 0.70343 0.70343 0.00000 0.00000 0.00000
35.63193 0.70701 0.70701 0.70701 0.00000 0.00000 0.00000
35.83211 0.70733 0.70733 0.70733 0.00000 0.00000 0.00000
36.03229 0.71545 0.71545 0.71545 0.00000 0.00000 0.00000
36.23246 0.72537 0.72537 0.72537 0.00000 0.00000 0.00000
36.43264 0.71725 0.71725 0.71725 0.00000 0.00000 -0.00000
36.63282 0.72492 0.72492 0.72492 0.00000 0.00000 0.00000
36.83300 0.73000 0.73000 0.73000 0.00000 0.00000 -0.00000
37.03318 0.73362 0.73362 0.73362 0.00000 0.00000 -0.00000
37.23336 0.73931 0.73931 0.73931 0.00000 0.00000 0.00000
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37.63372 0.74463 0.74463 0.74463 0.00000 0.00000 0.00000
37.83390 0.74902 0.74902 0.74902 0.00000 0.00000 0.00000
38.03408 0.74950 0.74950 0.74950 0.00000 0.00000 -0.00000
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38.43444 0.76104 0.76104 0.76104 0.00000 0.00000 0.00000
38.63462 0.76229 0.76229 0.76229 0.00000 0.00000 0.00000
38.83480 0.76415 0.76415 0.76415 0.00000 0.00000 0.00000
39.03498 0.76796 0.76796 0.76796 0.00000 0.00000 0.00000
39.23516 0.77106 0.77106 0.77106 0.00000 0.00000 0.00000
39.43533 0.77311 0.77311 0.77311 0.00000 0.00000 -0.00000
39.63551 0.77487 0.77487 0.77487 0.00000 0.00000 -0.00000
39.83569 0.77791 0.77791 0.77791 0.00000 0.00000 -0.00000
40.03587 0.77766 0.77766 0.77766 0.00000 0.00000 -0.00000
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40.63641 0.78043 0.78043 0.78043 0.00000 0.00000 0.00000
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50.04484 0.86495 0.86495 0.86495 0.00000 0.00000 0.00000
50.24502 0.86624 0.86624 0.86624 0.00000 0.00000 0.00000
50.44520 0.86751 0.86751 0.86751 0.00000 0.00000 0.00000
50.64538 0.86876 0.86876 0.86876 0.00000 0.00000 0.00000
50.84556 0.86998 0.86998 0.86998 0.00000 0.00000 0.00000
51.04574 0.87118 0.87118 0.87118 0.00000 0.00000 0.00000
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52.04663 0.87691 0.87691 0.87691 0.00000 0.00000 0.00000
52.24681 0.87800 0.87800 0.87800 0.00000 0.00000 0.00000
52.44699 0.87908 0.87908 0.87908 0.00000 0.00000 0.00000
52.64717 0.88014 0.88014 0.88014 0.00000 0.00000 0.00000
52.84735 0.88119 0.88119 0.88119 0.00000 0.00000 0.00000
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53.24771 0.88323 0.88323 0.88323 0.00000 0.00000 0.00000
53.44789 0.88423 0.88423 0.88423 0.00000 0.00000 0.00000
53.64807 0.88522 0.88522 0.88522 0.00000 0.00000 0.00000
53.84825 0.88619 0.88619 0.88619 0.00000 0.00000 0.00000
54.04843 0.88715 0.88715 0.88715 0.00000 0.00000 0.00000
54.24861 0.88810 0.88810 0.88810 0.00000 0.00000 0.00000
54.44879 0.88903 0.88903 0.88903 0.00000 0.00000 0.00000
54.64897 0.88995 0.88995 0.88995 0.00000 0.00000 0.00000
54.84915 0.89086 0.89086 0.89086 0.00000 0.00000 0.00000
55.04933 0.89176 0.89176 0.89176 0.00000 0.00000 0.00000
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55.44968 0.89351 0.89351 0.89351 0.00000 0.00000 0.00000
55.64986 0.89437 0.89437 0.89437 0.00000 0.00000 0.00000
55.85004 0.89522 0.89522 0.89522 0.00000 0.00000 0.00000
56.05022 0.89606 0.89606 0.89606 0.00000 0.00000 0.00000
56.25040 0.89689 0.89689 0.89689 0.00000 0.00000 0.00000
56.45058 0.89771 0.89771 0.89771 0.00000 0.00000 0.00000
56.65076 0.89852 0.89852 0.89852 0.00000 0.00000 0.00000
56.85094 0.89931 0.89931 0.89931 0.00000 0.00000 0.00000
57.05112 0.90010 0.90010 0.90010 0.00000 0.00000 0.00000
57.25130 0.90088 0.90088 0.90088 0.00000 0.00000 0.00000
57.45148 0.90164 0.90164 0.90164 0.00000 0.00000 0.00000
57.65166 0.90240 0.90240 0.90240 0.00000 0.00000 0.00000
57.85184 0.90315 0.90315 0.90315 0.00000 0.00000 0.00000
58.05202 0.90389 0.90389 0.90389 0.00000 0.00000 0.00000
58.25220 0.90462 0.90462 0.90462 0.00000 0.00000 0.00000
58.45237 0.90534 0.90534 0.90534 0.00000 0.00000 0.00000
58.65255 0.90606 0.90606 0.90606 0.00000 0.00000 0.00000
58.85273 0.90676 0.90676 0.90676 0.00000 0.00000 0.00000
59.05291 0.90746 0.90746 0.90746 0.00000 0.00000 0.00000
59.25309 0.90815 0.90815 0.90815 0.00000 0.00000 0.00000
59.45327 0.90883 0.90883 0.90883 0.00000 0.00000 0.00000
59.65345 0.90950 0.90950 0.90950 0.00000 0.00000 0.00000
59.85363 0.91016 0.91016 0.91016 0.00000 0.00000 0.00000
The outermost node in the dielectric function lies at epsilon= 21.0
--------------------------------------------------------------------------------------------------------
volume of typ 1: 37.6 %
volume of typ 2: 4.3 %
volume of typ 3: 3.5 %
volume of typ 4: 8.4 %
total charge
# of ion s p d tot
------------------------------------------
1 1.962 5.831 0.151 7.945
2 1.962 5.831 0.151 7.945
3 0.498 0.449 9.946 10.893
4 0.095 0.083 9.218 9.396
5 1.315 2.940 0.008 4.263
6 1.315 2.940 0.008 4.263
7 1.316 2.927 0.008 4.251
8 1.316 2.927 0.008 4.251
9 1.315 2.944 0.008 4.267
10 1.315 2.944 0.008 4.267
--------------------------------------------------
tot 12.41 29.82 19.51 61.74
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 -0.00 0.00 -0.00 0.00
total amount of memory used by VASP MPI-rank0 70404. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1343. kBytes
fftplans : 821. kBytes
grid : 2929. kBytes
one-center: 31. kBytes
wavefun : 35280. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 335.247
User time (sec): 333.838
System time (sec): 1.409
Elapsed time (sec): 345.190
Maximum memory used (kb): 156636.
Average memory used (kb): N/A
Minor page faults: 17532
Major page faults: 84
Voluntary context switches: 222477