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 2023.01.01 22:20:56
running on 60 total cores
distrk: each k-point on 60 cores, 1 groups
distr: one band on NCORE= 6 cores, 10 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 10
SYSTEM = No title
LORBIT = 10
PREC = Normal
ENCUT = 262.472
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
LHFCALC = .TRUE.
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 2
NKREDY = 2
NKREDZ = 2
ISPIN = 2
INIWAV = 1
ISTART = 1
NBANDS = 150
ICHARG = 0
LOPTICS = .TRUE.
CSHIFT = 0.1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.34 0.99
NEDOS = 3000
NPAR = 60
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE In_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ag 02Apr2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0137 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0468 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0573 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.250 0.250 0.250- 5 3.71 8 3.71 10 3.71 6 3.71 8 3.71 9 3.71 6 3.71 7 3.71
10 3.71 5 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
2 0.750 0.750 0.750- 6 3.71 8 3.71 10 3.71 5 3.71 8 3.71 9 3.71 5 3.71 7 3.71
10 3.71 6 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
3 0.000 0.000 0.000- 5 2.55 6 2.55 7 2.55 8 2.55 9 2.55 10 2.55 2 4.54 2 4.54
2 4.54 1 4.54 1 4.54 1 4.54 2 4.54 1 4.54
4 0.500 0.500 0.500- 5 2.70 6 2.70 7 2.70 8 2.70 9 2.70 10 2.70
5 0.757 0.243 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
6 0.243 0.757 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
7 0.243 0.243 0.757- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
8 0.757 0.757 0.243- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
9 0.243 0.757 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
10 0.757 0.243 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
LATTYP: Found a face centered cubic cell.
ALAT = 10.4941994200
Lattice vectors:
A1 = ( 0.0000000000, 5.2470997100, 5.2470997100)
A2 = ( 5.2470997100, 0.0000000000, 5.2470997100)
A3 = ( 5.2470997100, 5.2470997100, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 288.9269
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.757471780 0.242528220 0.242528220
0.242528220 0.757471780 0.757471780
0.242528220 0.242528220 0.757471780
0.757471780 0.757471780 0.242528220
0.242528220 0.757471780 0.242528220
0.757471780 0.242528220 0.757471780
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 6 6 6
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.015881790 0.015881790 0.015881790 0.166666667 0.000000000 0.000000000
0.015881790 -0.015881790 0.015881790 0.000000000 0.166666667 0.000000000
0.015881790 0.015881790 -0.015881790 0.000000000 0.000000000 0.166666667
Length of vectors
0.027508066 0.027508066 0.027508066
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 16 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.166667 0.000000 0.000000 8.000000
0.333333 0.000000 0.000000 8.000000
0.500000 0.000000 0.000000 4.000000
0.166667 0.166667 0.000000 6.000000
0.333333 0.166667 0.000000 24.000000
0.500000 0.166667 0.000000 24.000000
-0.333333 0.166667 0.000000 24.000000
-0.166667 0.166667 0.000000 12.000000
0.333333 0.333333 0.000000 6.000000
0.500000 0.333333 0.000000 24.000000
-0.333333 0.333333 0.000000 12.000000
0.500000 0.500000 0.000000 3.000000
0.500000 0.333333 0.166667 24.000000
-0.333333 0.333333 0.166667 24.000000
-0.333333 0.500000 0.166667 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.015882 0.015882 0.015882 8.000000
-0.031764 0.031764 0.031764 8.000000
-0.047645 0.047645 0.047645 4.000000
0.000000 0.000000 0.031764 6.000000
-0.015882 0.015882 0.047645 24.000000
-0.031764 0.031764 0.063527 24.000000
0.047645 -0.047645 -0.015882 24.000000
0.031764 -0.031764 0.000000 12.000000
0.000000 0.000000 0.063527 6.000000
-0.015882 0.015882 0.079409 24.000000
0.063527 -0.063527 0.000000 12.000000
0.000000 0.000000 0.095291 3.000000
0.000000 0.031764 0.063527 24.000000
0.079409 -0.047645 -0.015882 24.000000
0.095291 -0.063527 -0.000000 12.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 216 k-points in 1st BZ
the following 216 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.00462963 1 t-inv F
0.166667 0.000000 0.000000 0.00462963 2 t-inv F
0.333333 0.000000 0.000000 0.00462963 3 t-inv F
0.500000 0.000000 0.000000 0.00462963 4 t-inv F
0.166667 0.166667 0.000000 0.00462963 5 t-inv F
0.333333 0.166667 0.000000 0.00462963 6 t-inv F
0.500000 0.166667 0.000000 0.00462963 7 t-inv F
-0.333333 0.166667 0.000000 0.00462963 8 t-inv F
-0.166667 0.166667 0.000000 0.00462963 9 t-inv F
0.333333 0.333333 0.000000 0.00462963 10 t-inv F
0.500000 0.333333 0.000000 0.00462963 11 t-inv F
-0.333333 0.333333 0.000000 0.00462963 12 t-inv F
0.500000 0.500000 0.000000 0.00462963 13 t-inv F
0.500000 0.333333 0.166667 0.00462963 14 t-inv F
-0.333333 0.333333 0.166667 0.00462963 15 t-inv F
-0.333333 0.500000 0.166667 0.00462963 16 t-inv F
-0.166667 0.000000 0.000000 0.00462963 2 t-inv F
0.000000 0.166667 0.000000 0.00462963 2 t-inv F
0.000000 -0.166667 0.000000 0.00462963 2 t-inv F
0.000000 0.000000 0.166667 0.00462963 2 t-inv F
0.000000 0.000000 -0.166667 0.00462963 2 t-inv F
0.166667 0.166667 0.166667 0.00462963 2 t-inv F
-0.166667 -0.166667 -0.166667 0.00462963 2 t-inv F
-0.333333 0.000000 0.000000 0.00462963 3 t-inv F
0.000000 0.333333 0.000000 0.00462963 3 t-inv F
0.000000 -0.333333 0.000000 0.00462963 3 t-inv F
0.000000 0.000000 0.333333 0.00462963 3 t-inv F
0.000000 0.000000 -0.333333 0.00462963 3 t-inv F
0.333333 0.333333 0.333333 0.00462963 3 t-inv F
-0.333333 -0.333333 -0.333333 0.00462963 3 t-inv F
0.000000 0.500000 0.000000 0.00462963 4 t-inv F
0.000000 0.000000 0.500000 0.00462963 4 t-inv F
0.500000 0.500000 0.500000 0.00462963 4 t-inv F
-0.166667 -0.166667 0.000000 0.00462963 5 t-inv F
0.000000 0.166667 0.166667 0.00462963 5 t-inv F
0.000000 -0.166667 -0.166667 0.00462963 5 t-inv F
0.166667 0.000000 0.166667 0.00462963 5 t-inv F
-0.166667 0.000000 -0.166667 0.00462963 5 t-inv F
-0.333333 -0.166667 0.000000 0.00462963 6 t-inv F
0.000000 0.333333 0.166667 0.00462963 6 t-inv F
0.000000 -0.333333 -0.166667 0.00462963 6 t-inv F
0.166667 0.000000 0.333333 0.00462963 6 t-inv F
-0.166667 0.000000 -0.333333 0.00462963 6 t-inv F
0.166667 0.166667 -0.166667 0.00462963 6 t-inv F
-0.166667 -0.166667 0.166667 0.00462963 6 t-inv F
0.333333 0.166667 0.333333 0.00462963 6 t-inv F
-0.333333 -0.166667 -0.333333 0.00462963 6 t-inv F
0.166667 0.333333 0.000000 0.00462963 6 t-inv F
-0.166667 -0.333333 0.000000 0.00462963 6 t-inv F
0.166667 -0.166667 -0.166667 0.00462963 6 t-inv F
-0.166667 0.166667 0.166667 0.00462963 6 t-inv F
0.333333 0.333333 0.166667 0.00462963 6 t-inv F
-0.333333 -0.333333 -0.166667 0.00462963 6 t-inv F
0.000000 0.166667 0.333333 0.00462963 6 t-inv F
0.000000 -0.166667 -0.333333 0.00462963 6 t-inv F
-0.166667 0.166667 -0.166667 0.00462963 6 t-inv F
0.166667 -0.166667 0.166667 0.00462963 6 t-inv F
0.166667 0.333333 0.333333 0.00462963 6 t-inv F
-0.166667 -0.333333 -0.333333 0.00462963 6 t-inv F
0.333333 0.000000 0.166667 0.00462963 6 t-inv F
-0.333333 0.000000 -0.166667 0.00462963 6 t-inv F
-0.500000 -0.166667 0.000000 0.00462963 7 t-inv F
0.000000 0.500000 0.166667 0.00462963 7 t-inv F
0.000000 -0.500000 -0.166667 0.00462963 7 t-inv F
0.166667 0.000000 0.500000 0.00462963 7 t-inv F
-0.166667 0.000000 -0.500000 0.00462963 7 t-inv F
0.166667 0.166667 -0.333333 0.00462963 7 t-inv F
-0.166667 -0.166667 0.333333 0.00462963 7 t-inv F
0.500000 0.333333 0.500000 0.00462963 7 t-inv F
-0.500000 -0.333333 -0.500000 0.00462963 7 t-inv F
0.166667 0.500000 0.000000 0.00462963 7 t-inv F
-0.166667 -0.500000 0.000000 0.00462963 7 t-inv F
0.333333 -0.166667 -0.166667 0.00462963 7 t-inv F
-0.333333 0.166667 0.166667 0.00462963 7 t-inv F
0.500000 0.500000 0.333333 0.00462963 7 t-inv F
-0.500000 -0.500000 -0.333333 0.00462963 7 t-inv F
0.000000 0.166667 0.500000 0.00462963 7 t-inv F
0.000000 -0.166667 -0.500000 0.00462963 7 t-inv F
-0.166667 0.333333 -0.166667 0.00462963 7 t-inv F
0.166667 -0.333333 0.166667 0.00462963 7 t-inv F
0.333333 0.500000 0.500000 0.00462963 7 t-inv F
-0.333333 -0.500000 -0.500000 0.00462963 7 t-inv F
0.500000 0.000000 0.166667 0.00462963 7 t-inv F
-0.500000 0.000000 -0.166667 0.00462963 7 t-inv F
0.333333 -0.166667 0.000000 0.00462963 8 t-inv F
0.000000 -0.333333 0.166667 0.00462963 8 t-inv F
0.000000 0.333333 -0.166667 0.00462963 8 t-inv F
0.166667 0.000000 -0.333333 0.00462963 8 t-inv F
-0.166667 0.000000 0.333333 0.00462963 8 t-inv F
0.166667 0.166667 0.500000 0.00462963 8 t-inv F
-0.166667 -0.166667 -0.500000 0.00462963 8 t-inv F
-0.333333 -0.500000 -0.333333 0.00462963 8 t-inv F
0.333333 0.500000 0.333333 0.00462963 8 t-inv F
0.166667 -0.333333 0.000000 0.00462963 8 t-inv F
-0.166667 0.333333 0.000000 0.00462963 8 t-inv F
-0.500000 -0.166667 -0.166667 0.00462963 8 t-inv F
0.500000 0.166667 0.166667 0.00462963 8 t-inv F
-0.333333 -0.333333 -0.500000 0.00462963 8 t-inv F
0.333333 0.333333 0.500000 0.00462963 8 t-inv F
0.000000 0.166667 -0.333333 0.00462963 8 t-inv F
0.000000 -0.166667 0.333333 0.00462963 8 t-inv F
-0.166667 -0.500000 -0.166667 0.00462963 8 t-inv F
0.166667 0.500000 0.166667 0.00462963 8 t-inv F
-0.500000 -0.333333 -0.333333 0.00462963 8 t-inv F
0.500000 0.333333 0.333333 0.00462963 8 t-inv F
-0.333333 0.000000 0.166667 0.00462963 8 t-inv F
0.333333 0.000000 -0.166667 0.00462963 8 t-inv F
0.166667 -0.166667 0.000000 0.00462963 9 t-inv F
0.000000 -0.166667 0.166667 0.00462963 9 t-inv F
0.000000 0.166667 -0.166667 0.00462963 9 t-inv F
0.166667 0.000000 -0.166667 0.00462963 9 t-inv F
-0.166667 0.000000 0.166667 0.00462963 9 t-inv F
0.166667 0.166667 0.333333 0.00462963 9 t-inv F
-0.166667 -0.166667 -0.333333 0.00462963 9 t-inv F
-0.166667 -0.333333 -0.166667 0.00462963 9 t-inv F
0.166667 0.333333 0.166667 0.00462963 9 t-inv F
-0.333333 -0.166667 -0.166667 0.00462963 9 t-inv F
0.333333 0.166667 0.166667 0.00462963 9 t-inv F
-0.333333 -0.333333 0.000000 0.00462963 10 t-inv F
0.000000 0.333333 0.333333 0.00462963 10 t-inv F
0.000000 -0.333333 -0.333333 0.00462963 10 t-inv F
0.333333 0.000000 0.333333 0.00462963 10 t-inv F
-0.333333 0.000000 -0.333333 0.00462963 10 t-inv F
-0.500000 -0.333333 0.000000 0.00462963 11 t-inv F
0.000000 0.500000 0.333333 0.00462963 11 t-inv F
0.000000 -0.500000 -0.333333 0.00462963 11 t-inv F
0.333333 0.000000 0.500000 0.00462963 11 t-inv F
-0.333333 0.000000 -0.500000 0.00462963 11 t-inv F
0.333333 0.333333 -0.166667 0.00462963 11 t-inv F
-0.333333 -0.333333 0.166667 0.00462963 11 t-inv F
0.500000 0.166667 0.500000 0.00462963 11 t-inv F
-0.500000 -0.166667 -0.500000 0.00462963 11 t-inv F
0.333333 0.500000 0.000000 0.00462963 11 t-inv F
-0.333333 -0.500000 0.000000 0.00462963 11 t-inv F
0.166667 -0.333333 -0.333333 0.00462963 11 t-inv F
-0.166667 0.333333 0.333333 0.00462963 11 t-inv F
0.500000 0.500000 0.166667 0.00462963 11 t-inv F
-0.500000 -0.500000 -0.166667 0.00462963 11 t-inv F
0.000000 0.333333 0.500000 0.00462963 11 t-inv F
0.000000 -0.333333 -0.500000 0.00462963 11 t-inv F
-0.333333 0.166667 -0.333333 0.00462963 11 t-inv F
0.333333 -0.166667 0.333333 0.00462963 11 t-inv F
0.166667 0.500000 0.500000 0.00462963 11 t-inv F
-0.166667 -0.500000 -0.500000 0.00462963 11 t-inv F
0.500000 0.000000 0.333333 0.00462963 11 t-inv F
-0.500000 0.000000 -0.333333 0.00462963 11 t-inv F
0.333333 -0.333333 0.000000 0.00462963 12 t-inv F
0.000000 -0.333333 0.333333 0.00462963 12 t-inv F
0.000000 0.333333 -0.333333 0.00462963 12 t-inv F
0.333333 0.000000 -0.333333 0.00462963 12 t-inv F
-0.333333 0.000000 0.333333 0.00462963 12 t-inv F
0.333333 0.333333 0.666667 0.00462963 12 t-inv F
-0.333333 -0.333333 -0.666667 0.00462963 12 t-inv F
-0.333333 -0.666667 -0.333333 0.00462963 12 t-inv F
0.333333 0.666667 0.333333 0.00462963 12 t-inv F
-0.666667 -0.333333 -0.333333 0.00462963 12 t-inv F
0.666667 0.333333 0.333333 0.00462963 12 t-inv F
0.000000 0.500000 0.500000 0.00462963 13 t-inv F
0.500000 0.000000 0.500000 0.00462963 13 t-inv F
-0.500000 -0.333333 -0.166667 0.00462963 14 t-inv F
0.166667 0.500000 0.333333 0.00462963 14 t-inv F
-0.166667 -0.500000 -0.333333 0.00462963 14 t-inv F
0.333333 0.166667 0.500000 0.00462963 14 t-inv F
-0.333333 -0.166667 -0.500000 0.00462963 14 t-inv F
0.333333 0.166667 -0.166667 0.00462963 14 t-inv F
-0.333333 -0.166667 0.166667 0.00462963 14 t-inv F
0.500000 0.166667 0.333333 0.00462963 14 t-inv F
-0.500000 -0.166667 -0.333333 0.00462963 14 t-inv F
0.166667 -0.333333 -0.166667 0.00462963 14 t-inv F
-0.166667 0.333333 0.166667 0.00462963 14 t-inv F
0.166667 0.333333 -0.166667 0.00462963 14 t-inv F
-0.166667 -0.333333 0.166667 0.00462963 14 t-inv F
0.166667 -0.166667 -0.333333 0.00462963 14 t-inv F
-0.166667 0.166667 0.333333 0.00462963 14 t-inv F
0.333333 0.500000 0.166667 0.00462963 14 t-inv F
-0.333333 -0.500000 -0.166667 0.00462963 14 t-inv F
-0.166667 0.166667 -0.333333 0.00462963 14 t-inv F
0.166667 -0.166667 0.333333 0.00462963 14 t-inv F
-0.333333 0.166667 -0.166667 0.00462963 14 t-inv F
0.333333 -0.166667 0.166667 0.00462963 14 t-inv F
0.166667 0.333333 0.500000 0.00462963 14 t-inv F
-0.166667 -0.333333 -0.500000 0.00462963 14 t-inv F
0.333333 -0.333333 -0.166667 0.00462963 15 t-inv F
0.166667 -0.333333 0.333333 0.00462963 15 t-inv F
-0.166667 0.333333 -0.333333 0.00462963 15 t-inv F
0.333333 0.166667 -0.333333 0.00462963 15 t-inv F
-0.333333 -0.166667 0.333333 0.00462963 15 t-inv F
-0.333333 -0.666667 -0.500000 0.00462963 15 t-inv F
0.333333 0.666667 0.500000 0.00462963 15 t-inv F
0.166667 0.500000 -0.166667 0.00462963 15 t-inv F
-0.166667 -0.500000 0.166667 0.00462963 15 t-inv F
-0.666667 -0.166667 -0.333333 0.00462963 15 t-inv F
0.666667 0.166667 0.333333 0.00462963 15 t-inv F
0.500000 0.666667 0.333333 0.00462963 15 t-inv F
-0.500000 -0.666667 -0.333333 0.00462963 15 t-inv F
-0.166667 0.166667 0.500000 0.00462963 15 t-inv F
0.166667 -0.166667 -0.500000 0.00462963 15 t-inv F
-0.333333 -0.666667 -0.166667 0.00462963 15 t-inv F
0.333333 0.666667 0.166667 0.00462963 15 t-inv F
0.333333 0.500000 0.666667 0.00462963 15 t-inv F
-0.333333 -0.500000 -0.666667 0.00462963 15 t-inv F
0.500000 -0.166667 0.166667 0.00462963 15 t-inv F
-0.500000 0.166667 -0.166667 0.00462963 15 t-inv F
-0.166667 -0.333333 -0.666667 0.00462963 15 t-inv F
0.166667 0.333333 0.666667 0.00462963 15 t-inv F
0.333333 -0.500000 -0.166667 0.00462963 16 t-inv F
0.166667 -0.333333 0.500000 0.00462963 16 t-inv F
-0.166667 0.333333 -0.500000 0.00462963 16 t-inv F
0.500000 0.166667 -0.333333 0.00462963 16 t-inv F
-0.500000 -0.166667 0.333333 0.00462963 16 t-inv F
0.500000 0.333333 0.833333 0.00462963 16 t-inv F
-0.500000 -0.333333 -0.833333 0.00462963 16 t-inv F
-0.333333 -0.833333 -0.500000 0.00462963 16 t-inv F
0.333333 0.833333 0.500000 0.00462963 16 t-inv F
0.166667 0.500000 -0.333333 0.00462963 16 t-inv F
-0.166667 -0.500000 0.333333 0.00462963 16 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 16 k-points in BZ NKDIM = 216 number of bands NBANDS= 150
number of dos NEDOS = 3000 number of ions NIONS = 10
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 27000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4871
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60
support grid NGXF= 60 NGYF= 60 NGZF= 60
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.72, 6.72, 6.72 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.44, 13.44, 13.44 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 262.5 eV 19.29 Ry 4.39 a.u. 9.80 9.80 9.80*2*pi/ulx,y,z
ENINI = 262.5 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 3 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.126E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90114.82107.87 35.45
Ionic Valenz
ZVAL = 9.00 13.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 84.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.17E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.89 194.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.084523 2.049451 16.003027 1.176189
Thomas-Fermi vector in A = 2.220615
Write flags
LWAVE = 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 = 10 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
FOCKCORR= 1 mode to apply convergence corrections
LFOCKACE= T use Adeptively-Compressed-Exchange operator
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 2 reduce k-point grid by
NKREDY = 2 reduce k-point grid by
NKREDZ = 2 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.0000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.0000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
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 = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
old parameters found on file WAVECAR:
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.005
-0.01588179 0.01588179 0.01588179 0.037
-0.03176358 0.03176358 0.03176358 0.037
-0.04764537 0.04764537 0.04764537 0.019
0.00000000 0.00000000 0.03176358 0.028
-0.01588179 0.01588179 0.04764537 0.111
-0.03176358 0.03176358 0.06352716 0.111
0.04764537 -0.04764537 -0.01588179 0.111
0.03176358 -0.03176358 0.00000000 0.056
0.00000000 0.00000000 0.06352716 0.028
-0.01588179 0.01588179 0.07940895 0.111
0.06352716 -0.06352716 0.00000000 0.056
0.00000000 0.00000000 0.09529074 0.014
0.00000000 0.03176358 0.06352716 0.111
0.07940895 -0.04764537 -0.01588179 0.111
0.09529074 -0.06352716 -0.00000000 0.056
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.005
0.16666667 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.037
0.50000000 0.00000000 0.00000000 0.019
0.16666667 0.16666667 0.00000000 0.028
0.33333333 0.16666667 0.00000000 0.111
0.50000000 0.16666667 0.00000000 0.111
-0.33333333 0.16666667 0.00000000 0.111
-0.16666667 0.16666667 0.00000000 0.056
0.33333333 0.33333333 0.00000000 0.028
0.50000000 0.33333333 0.00000000 0.111
-0.33333333 0.33333333 0.00000000 0.056
0.50000000 0.50000000 0.00000000 0.014
0.50000000 0.33333333 0.16666667 0.111
-0.33333333 0.33333333 0.16666667 0.111
-0.33333333 0.50000000 0.16666667 0.056
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75747178 0.24252822 0.24252822
0.24252822 0.75747178 0.75747178
0.24252822 0.24252822 0.75747178
0.75747178 0.75747178 0.24252822
0.24252822 0.75747178 0.24252822
0.75747178 0.24252822 0.75747178
position of ions in cartesian coordinates (Angst):
2.62354985 2.62354985 2.62354985
7.87064956 7.87064956 7.87064956
0.00000000 0.00000000 0.00000000
5.24709971 5.24709971 5.24709971
2.54513951 5.24709971 5.24709971
7.94905991 5.24709971 5.24709971
5.24709971 5.24709971 2.54513951
5.24709971 5.24709971 7.94905991
5.24709971 2.54513951 5.24709971
5.24709971 7.94905991 5.24709971
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2741
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 2788
k-point 3 : 0.3333 0.0000 0.0000 plane waves: 2788
k-point 4 : 0.5000 0.0000 0.0000 plane waves: 2788
k-point 5 : 0.1667 0.1667 0.0000 plane waves: 2786
k-point 6 : 0.3333 0.1667 0.0000 plane waves: 2790
k-point 7 : 0.5000 0.1667 0.0000 plane waves: 2792
k-point 8 : -0.3333 0.1667 0.0000 plane waves: 2796
k-point 9 : -0.1667 0.1667 0.0000 plane waves: 2790
k-point 10 : 0.3333 0.3333 0.0000 plane waves: 2798
k-point 11 : 0.5000 0.3333 0.0000 plane waves: 2806
k-point 12 : -0.3333 0.3333 0.0000 plane waves: 2774
k-point 13 : 0.5000 0.5000 0.0000 plane waves: 2778
k-point 14 : 0.5000 0.3333 0.1667 plane waves: 2781
k-point 15 : -0.3333 0.3333 0.1667 plane waves: 2778
k-point 16 : -0.3333 0.5000 0.1667 plane waves: 2802
maximum and minimum number of plane-waves per node : 513 437
maximum number of plane-waves: 2806
maximum index in each direction:
IXMAX= 10 IYMAX= 9 IZMAX= 9
IXMIN= -10 IYMIN= -10 IZMIN= -9
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 40 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.414 (default was 1.131)
energy cutoff for augmentation 1049.9
for species 2 augmentation radius 1.347 (default was 1.077)
energy cutoff for augmentation 1049.9
for species 3 augmentation radius 1.406 (default was 1.125)
energy cutoff for augmentation 1049.9
for species 4 augmentation radius 1.176 (default was 0.941)
energy cutoff for augmentation 1049.9
real space projection operators:
total allocation : 1107.61 KBytes
max/ min on nodes : 191.55 181.31
Maximum index for augmentation-charges in exchange 194
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 49635. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 4969. kBytes
fftplans : 427. kBytes
grid : 720. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 428. kBytes
wavefun : 12900. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 19 NGZ = 19
(NGX = 60 NGY = 60 NGZ = 60)
gives a total of 6859 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 271 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4112011E+02 (-0.1643713E+00)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 2.9513105 magnetization 0.0000663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.84984340
-exchange EXHF = 212.71984602
-V(xc)+E(xc) XCENC = 134.41657753
PAW double counting = 7275.04178792 -7213.00194295
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -602.00328948
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.12010677 eV
energy without entropy = -41.12010677 energy(sigma->0) = -41.12010677
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1306817E+00 (-0.1116630E+00)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 3.0227657 magnetization 0.0000679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1667.59975566
-exchange EXHF = 212.82494801
-V(xc)+E(xc) XCENC = 134.54284458
PAW double counting = 7565.51109005 -7503.07417307
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -601.01249993
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.25078842 eV
energy without entropy = -41.25078842 energy(sigma->0) = -41.25078842
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8362826E-01 (-0.5204746E-01)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 3.0550620 magnetization 0.0000499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1668.53712201
-exchange EXHF = 212.93135680
-V(xc)+E(xc) XCENC = 134.67093307
PAW double counting = 7962.25565164 -7899.37916189
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -600.83283187
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.33441668 eV
energy without entropy = -41.33441668 energy(sigma->0) = -41.33441668
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3901581E-01 (-0.2297257E-01)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 3.0714914 magnetization 0.0000433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1669.05119916
-exchange EXHF = 213.03368489
-V(xc)+E(xc) XCENC = 134.78404735
PAW double counting = 8295.48374882 -8232.30014111
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -600.88033087
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.37343249 eV
energy without entropy = -41.37343249 energy(sigma->0) = -41.37343249
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1781932E-01 (-0.1091462E-01)
number of electron 84.0000199 magnetization -0.0000000
augmentation part 3.0825787 magnetization 0.0000383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1670.03221797
-exchange EXHF = 213.13569472
-V(xc)+E(xc) XCENC = 134.88486240
PAW double counting = 8477.85288908 -8414.52524669
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -600.26399094
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.39125181 eV
energy without entropy = -41.39125181 energy(sigma->0) = -41.39125181
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8785014E-02 (-0.5482065E-02)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 3.0899116 magnetization 0.0000300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1670.99802049
-exchange EXHF = 213.21542363
-V(xc)+E(xc) XCENC = 134.94971329
PAW double counting = 8545.00796390 -8481.61374906
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.51812570
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40003683 eV
energy without entropy = -41.40003683 energy(sigma->0) = -41.40003683
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4495270E-02 (-0.2746162E-02)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.0946343 magnetization 0.0000217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.52729325
-exchange EXHF = 213.26361249
-V(xc)+E(xc) XCENC = 134.97690316
PAW double counting = 8559.56779233 -8496.12801320
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.11429123
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40453210 eV
energy without entropy = -41.40453210 energy(sigma->0) = -41.40453210
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2249001E-02 (-0.1328974E-02)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.0981195 magnetization 0.0000150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.69372910
-exchange EXHF = 213.28823280
-V(xc)+E(xc) XCENC = 134.98275868
PAW double counting = 8558.73069968 -8495.25112103
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.02037972
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40678110 eV
energy without entropy = -41.40678110 energy(sigma->0) = -41.40678110
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1091604E-02 (-0.6367084E-03)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1005270 magnetization 0.0000100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.74500704
-exchange EXHF = 213.30179640
-V(xc)+E(xc) XCENC = 134.98304151
PAW double counting = 8556.62882061 -8493.11723883
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.01604295
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40787270 eV
energy without entropy = -41.40787270 energy(sigma->0) = -41.40787270
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5221115E-03 (-0.3005025E-03)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1021305 magnetization 0.0000064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.77079075
-exchange EXHF = 213.31066618
-V(xc)+E(xc) XCENC = 134.98313478
PAW double counting = 8556.59155822 -8493.05548334
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.02423750
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40839482 eV
energy without entropy = -41.40839482 energy(sigma->0) = -41.40839482
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2473369E-03 (-0.1424428E-03)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1032441 magnetization 0.0000036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.79193940
-exchange EXHF = 213.31704250
-V(xc)+E(xc) XCENC = 134.98379355
PAW double counting = 8558.03301142 -8494.47949976
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.02780804
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40864215 eV
energy without entropy = -41.40864215 energy(sigma->0) = -41.40864215
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1172832E-03 (-0.6726077E-04)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1041081 magnetization 0.0000021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.80744640
-exchange EXHF = 213.32140926
-V(xc)+E(xc) XCENC = 134.98460335
PAW double counting = 8559.58842651 -8496.02343389
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.02907585
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40875944 eV
energy without entropy = -41.40875944 energy(sigma->0) = -41.40875944
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5560484E-04 (-0.3212140E-04)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1047276 magnetization 0.0000014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.82002482
-exchange EXHF = 213.32425306
-V(xc)+E(xc) XCENC = 134.98541182
PAW double counting = 8560.48695378 -8496.91483251
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.02733396
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40881504 eV
energy without entropy = -41.40881504 energy(sigma->0) = -41.40881504
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2656586E-04 (-0.1541477E-04)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1051293 magnetization 0.0000011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.82530372
-exchange EXHF = 213.32595603
-V(xc)+E(xc) XCENC = 134.98597846
PAW double counting = 8560.87178910 -8497.29496804
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.02905103
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40884161 eV
energy without entropy = -41.40884161 energy(sigma->0) = -41.40884161
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1270262E-04 (-0.7410024E-05)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1053975 magnetization 0.0000008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.82494629
-exchange EXHF = 213.32696497
-V(xc)+E(xc) XCENC = 134.98632838
PAW double counting = 8561.04632684 -8497.46611934
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.03416645
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40885431 eV
energy without entropy = -41.40885431 energy(sigma->0) = -41.40885431
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6115971E-05 (-0.3569469E-05)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1055998 magnetization 0.0000006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.82459987
-exchange EXHF = 213.32822088
-V(xc)+E(xc) XCENC = 134.98662804
PAW double counting = 8561.18329649 -8497.60067671
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.03792881
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40886043 eV
energy without entropy = -41.40886043 energy(sigma->0) = -41.40886043
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8352
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 -44.4406 2 -44.4406 3 -92.6234 4 -68.4610 5 -88.6719
6 -88.6719 7 -88.6719 8 -88.6719 9 -88.6719 10 -88.6719
E-fermi : 0.3192 XC(G=0): -6.7068 alpha+bet : -8.7441
Fermi energy: 0.3192103614
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8631 1.00000
2 -20.8408 1.00000
3 -15.8526 1.00000
4 -15.8526 1.00000
5 -15.5840 1.00000
6 -15.0339 1.00000
7 -15.0339 1.00000
8 -15.0339 1.00000
9 -14.9464 1.00000
10 -14.9463 1.00000
11 -14.9463 1.00000
12 -14.0008 1.00000
13 -14.0008 1.00000
14 -6.9164 1.00000
15 -6.9164 1.00000
16 -6.9162 1.00000
17 -6.7679 1.00000
18 -6.7679 1.00000
19 -6.7677 1.00000
20 -6.1699 1.00000
21 -3.6226 1.00000
22 -3.6226 1.00000
23 -3.6224 1.00000
24 -3.4228 1.00000
25 -3.4228 1.00000
26 -2.9273 1.00000
27 -2.9272 1.00000
28 -2.9272 1.00000
29 -1.6421 1.00000
30 -1.6421 1.00000
31 -1.6419 1.00000
32 -1.6307 1.00000
33 -1.6306 1.00000
34 -1.6306 1.00000
35 -1.2854 1.00000
36 -1.2849 1.00000
37 -1.2849 1.00000
38 -0.9828 1.00000
39 -0.9828 1.00000
40 -0.9826 1.00000
41 0.0931 1.00000
42 0.0931 1.00000
43 3.1090 0.00000
44 7.2960 0.00000
45 7.3452 0.00000
46 7.3453 0.00000
47 7.3453 0.00000
48 7.6317 0.00000
49 7.6317 0.00000
50 8.9191 0.00000
51 8.9191 0.00000
52 8.9191 0.00000
53 9.0562 0.00000
54 10.0571 0.00000
55 10.1501 0.00000
56 10.1502 0.00000
57 10.1502 0.00000
58 10.9213 0.00000
59 10.9213 0.00000
60 12.7171 0.00000
61 12.7172 0.00000
62 12.7172 0.00000
63 13.1244 0.00000
64 13.1244 0.00000
65 13.1247 0.00000
66 13.2103 0.00000
67 13.2104 0.00000
68 13.2104 0.00000
69 13.7294 0.00000
70 13.7294 0.00000
71 13.7294 0.00000
72 15.8764 0.00000
73 15.8764 0.00000
74 16.3335 0.00000
75 16.5762 0.00000
76 16.8553 0.00000
77 16.8553 0.00000
78 16.8555 0.00000
79 16.9335 0.00000
80 16.9336 0.00000
81 16.9336 0.00000
82 17.3998 0.00000
83 17.3998 0.00000
84 17.3998 0.00000
85 18.0705 0.00000
86 18.0705 0.00000
87 18.0707 0.00000
88 18.5182 0.00000
89 18.5182 0.00000
90 18.7328 0.00000
91 18.7328 0.00000
92 19.0826 0.00000
93 19.0826 0.00000
94 19.0827 0.00000
95 19.1256 0.00000
96 19.1262 0.00000
97 19.1262 0.00000
98 19.7811 0.00000
99 19.7811 0.00000
100 19.7811 0.00000
101 19.8797 0.00000
102 19.8797 0.00000
103 19.8799 0.00000
104 19.8946 0.00000
105 20.8926 0.00000
106 20.8927 0.00000
107 20.8927 0.00000
108 21.0377 0.00000
109 21.0380 0.00000
110 21.0380 0.00000
111 21.4716 0.00000
112 22.2481 0.00000
113 22.2481 0.00000
114 22.2636 0.00000
115 22.2636 0.00000
116 22.2636 0.00000
117 22.6345 0.00000
118 22.8819 0.00000
119 22.8819 0.00000
120 23.3814 0.00000
121 24.6866 0.00000
122 24.6867 0.00000
123 24.6868 0.00000
124 25.3984 0.00000
125 25.3985 0.00000
126 26.9700 0.00000
127 27.6050 0.00000
128 28.3442 0.00000
129 28.3659 0.00000
130 28.4327 0.00000
131 28.5260 0.00000
132 28.6295 0.00000
133 28.7321 0.00000
134 28.8050 0.00000
135 28.9456 0.00000
136 29.0149 0.00000
137 29.0419 0.00000
138 29.1639 0.00000
139 29.3036 0.00000
140 29.4005 0.00000
141 29.5212 0.00000
142 29.6072 0.00000
143 29.7706 0.00000
144 30.1597 0.00000
145 30.3611 0.00000
146 30.6184 0.00000
147 30.7918 0.00000
148 30.8434 0.00000
149 31.0338 0.00000
150 31.3573 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -20.8612 1.00000
2 -20.8420 1.00000
3 -15.8562 1.00000
4 -15.8562 1.00000
5 -15.5626 1.00000
6 -15.0691 1.00000
7 -15.0249 1.00000
8 -15.0249 1.00000
9 -14.9464 1.00000
10 -14.9463 1.00000
11 -14.9463 1.00000
12 -14.0086 1.00000
13 -14.0086 1.00000
14 -6.8932 1.00000
15 -6.8930 1.00000
16 -6.8604 1.00000
17 -6.7624 1.00000
18 -6.7622 1.00000
19 -6.7330 1.00000
20 -6.0634 1.00000
21 -3.8529 1.00000
22 -3.8528 1.00000
23 -3.7827 1.00000
24 -3.0868 1.00000
25 -3.0867 1.00000
26 -2.9512 1.00000
27 -2.9086 1.00000
28 -2.9085 1.00000
29 -1.8456 1.00000
30 -1.8455 1.00000
31 -1.7899 1.00000
32 -1.6052 1.00000
33 -1.5095 1.00000
34 -1.5093 1.00000
35 -1.4168 1.00000
36 -1.2729 1.00000
37 -1.2725 1.00000
38 -1.0721 1.00000
39 -1.0719 1.00000
40 -1.0300 1.00000
41 -0.0731 1.00000
42 -0.0731 1.00000
43 3.4685 0.00000
44 7.2465 0.00000
45 7.5526 0.00000
46 7.6691 0.00000
47 7.6692 0.00000
48 7.8311 0.00000
49 7.8311 0.00000
50 9.0505 0.00000
51 9.0772 0.00000
52 9.0772 0.00000
53 9.2244 0.00000
54 9.4849 0.00000
55 10.2552 0.00000
56 10.2553 0.00000
57 10.7376 0.00000
58 10.7823 0.00000
59 10.7824 0.00000
60 12.2756 0.00000
61 12.6091 0.00000
62 12.6092 0.00000
63 12.9025 0.00000
64 12.9736 0.00000
65 12.9737 0.00000
66 13.3337 0.00000
67 13.3354 0.00000
68 13.3355 0.00000
69 13.4028 0.00000
70 13.4030 0.00000
71 13.6432 0.00000
72 15.5145 0.00000
73 15.5145 0.00000
74 16.0726 0.00000
75 16.2519 0.00000
76 16.2520 0.00000
77 16.3733 0.00000
78 16.6007 0.00000
79 16.8032 0.00000
80 16.8034 0.00000
81 17.1364 0.00000
82 17.2458 0.00000
83 17.2460 0.00000
84 17.3771 0.00000
85 17.7036 0.00000
86 17.7038 0.00000
87 17.7200 0.00000
88 18.5008 0.00000
89 18.5008 0.00000
90 18.6545 0.00000
91 18.6548 0.00000
92 18.8709 0.00000
93 18.8709 0.00000
94 18.9312 0.00000
95 19.0259 0.00000
96 19.6616 0.00000
97 19.6618 0.00000
98 19.7299 0.00000
99 19.9330 0.00000
100 20.1189 0.00000
101 20.1190 0.00000
102 20.2921 0.00000
103 20.2922 0.00000
104 20.5052 0.00000
105 20.5716 0.00000
106 20.5716 0.00000
107 20.7316 0.00000
108 21.1160 0.00000
109 21.7478 0.00000
110 22.0654 0.00000
111 22.0654 0.00000
112 22.5990 0.00000
113 22.5990 0.00000
114 23.1674 0.00000
115 23.1676 0.00000
116 23.2258 0.00000
117 23.3986 0.00000
118 23.3987 0.00000
119 23.4425 0.00000
120 23.9995 0.00000
121 24.6795 0.00000
122 24.6796 0.00000
123 25.0660 0.00000
124 25.0661 0.00000
125 25.1857 0.00000
126 26.0364 0.00000
127 26.2971 0.00000
128 27.1094 0.00000
129 27.5527 0.00000
130 27.7074 0.00000
131 27.7389 0.00000
132 27.8037 0.00000
133 27.8459 0.00000
134 28.4326 0.00000
135 28.4678 0.00000
136 28.5356 0.00000
137 28.5870 0.00000
138 28.6837 0.00000
139 28.8043 0.00000
140 28.8387 0.00000
141 28.9239 0.00000
142 29.0720 0.00000
143 29.1207 0.00000
144 29.3620 0.00000
145 29.5635 0.00000
146 29.8446 0.00000
147 30.2264 0.00000
148 30.3429 0.00000
149 30.9709 0.00000
150 31.1379 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -20.8563 1.00000
2 -20.8453 1.00000
3 -15.8631 1.00000
4 -15.8631 1.00000
5 -15.5078 1.00000
6 -15.1515 1.00000
7 -15.0069 1.00000
8 -15.0069 1.00000
9 -14.9463 1.00000
10 -14.9462 1.00000
11 -14.9461 1.00000
12 -14.0245 1.00000
13 -14.0245 1.00000
14 -6.8378 1.00000
15 -6.8376 1.00000
16 -6.7597 1.00000
17 -6.7595 1.00000
18 -6.7381 1.00000
19 -6.6651 1.00000
20 -5.8017 1.00000
21 -4.1349 1.00000
22 -4.0409 1.00000
23 -4.0408 1.00000
24 -2.9757 1.00000
25 -2.8779 1.00000
26 -2.8779 1.00000
27 -2.5809 1.00000
28 -2.5808 1.00000
29 -2.2413 1.00000
30 -2.0556 1.00000
31 -2.0554 1.00000
32 -1.5285 1.00000
33 -1.5034 1.00000
34 -1.4651 1.00000
35 -1.4649 1.00000
36 -1.4109 1.00000
37 -1.4107 1.00000
38 -1.1756 1.00000
39 -1.1752 1.00000
40 -1.1489 1.00000
41 -0.3891 1.00000
42 -0.3889 1.00000
43 4.2768 0.00000
44 6.7488 0.00000
45 8.1291 0.00000
46 8.3080 0.00000
47 8.3081 0.00000
48 8.4379 0.00000
49 8.4381 0.00000
50 8.9102 0.00000
51 9.4905 0.00000
52 9.4906 0.00000
53 9.6593 0.00000
54 10.0178 0.00000
55 10.0454 0.00000
56 10.0454 0.00000
57 10.8012 0.00000
58 10.8013 0.00000
59 11.0391 0.00000
60 11.4352 0.00000
61 12.1685 0.00000
62 12.3209 0.00000
63 12.3211 0.00000
64 12.8005 0.00000
65 12.8007 0.00000
66 13.0004 0.00000
67 13.0005 0.00000
68 13.0872 0.00000
69 13.2561 0.00000
70 13.2563 0.00000
71 13.9474 0.00000
72 14.6005 0.00000
73 14.6005 0.00000
74 15.2781 0.00000
75 15.3652 0.00000
76 15.3653 0.00000
77 15.7850 0.00000
78 16.1285 0.00000
79 16.1288 0.00000
80 16.1290 0.00000
81 16.6351 0.00000
82 17.2684 0.00000
83 17.2687 0.00000
84 17.6686 0.00000
85 17.6735 0.00000
86 17.6735 0.00000
87 18.2427 0.00000
88 18.2429 0.00000
89 18.6045 0.00000
90 18.6045 0.00000
91 18.7794 0.00000
92 18.8660 0.00000
93 19.1536 0.00000
94 19.1537 0.00000
95 19.1899 0.00000
96 19.5741 0.00000
97 20.2220 0.00000
98 20.2221 0.00000
99 20.3348 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 2.250 4.733 0.017 7.000
2 2.250 4.733 0.017 7.000
3 0.657 0.558 9.982 11.198
4 0.178 0.146 9.410 9.734
5 1.589 3.588 0.000 5.178
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8 1.589 3.588 0.000 5.178
9 1.589 3.588 0.000 5.178
10 1.589 3.588 0.000 5.178
--------------------------------------------------
tot 14.871 31.701 19.426 65.998
magnetization (x)
# of ion s p d tot
------------------------------------------
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2 0.000 -0.000 -0.000 0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.000 0.000 0.000 0.000
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
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-.614E+02 -.380E-02 -.325E-02 0.624E+02 0.000E+00 -.518E-15 -.104E+01 0.173E-17 -.520E-17
0.614E+02 0.380E-02 0.325E-02 -.624E+02 0.000E+00 0.206E-15 0.104E+01 0.520E-17 -.520E-17
-.324E-02 -.481E-02 -.614E+02 -.116E-13 0.178E-14 0.624E+02 0.000E+00 0.520E-17 -.104E+01
0.324E-02 0.481E-02 0.614E+02 0.709E-14 0.888E-15 -.624E+02 -.173E-17 -.173E-17 0.104E+01
-.383E-02 -.614E+02 -.480E-02 -.119E-14 0.624E+02 -.348E-14 -.520E-17 -.104E+01 0.694E-17
0.383E-02 0.614E+02 0.480E-02 0.564E-14 -.624E+02 0.310E-14 0.520E-17 0.104E+01 0.520E-17
-----------------------------------------------------------------------------------------------
0.321E-06 0.436E-07 0.445E-06 -.733E-16 0.000E+00 -.748E-14 -.224E-15 0.000E+00 0.121E-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 -0.273492 0.000000 0.000000
7.94906 5.24710 5.24710 0.273492 0.000000 0.000000
5.24710 5.24710 2.54514 0.000000 0.000000 -0.273492
5.24710 5.24710 7.94906 0.000000 0.000000 0.273492
5.24710 2.54514 5.24710 0.000000 -0.273492 0.000000
5.24710 7.94906 5.24710 0.000000 0.273492 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -41.4088604257 eV
energy without entropy= -41.4088604257 energy(sigma->0) = -41.40886043
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
--------------------------------------------------------------------------------------
337.304 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 337.304 0.000 0.000 0.000
0.000 0.000 0.000 -0.000 337.304 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
0.21136 0.00090 0.00090 0.00090 -0.00000 0.00000 0.00000
0.42272 0.00182 0.00182 0.00182 -0.00000 0.00000 0.00000
0.63407 0.00275 0.00275 0.00275 -0.00000 0.00000 0.00000
0.84543 0.00372 0.00372 0.00372 0.00000 0.00000 0.00000
1.05679 0.00474 0.00474 0.00474 0.00000 0.00000 0.00000
1.26815 0.00582 0.00582 0.00582 0.00000 0.00000 0.00000
1.47951 0.00698 0.00698 0.00698 0.00000 0.00000 0.00000
1.69087 0.00825 0.00825 0.00825 0.00000 0.00000 -0.00000
1.90222 0.00966 0.00966 0.00966 0.00000 0.00000 -0.00000
2.11358 0.01127 0.01127 0.01127 0.00000 0.00000 -0.00000
2.32494 0.01314 0.01314 0.01314 0.00000 0.00000 -0.00000
2.53630 0.01538 0.01538 0.01538 0.00000 0.00000 -0.00000
2.74766 0.01822 0.01822 0.01822 0.00000 0.00000 -0.00000
2.95902 0.02214 0.02214 0.02214 0.00000 0.00000 -0.00000
3.17037 0.02882 0.02882 0.02882 0.00000 0.00000 -0.00000
3.38173 0.05006 0.05006 0.05006 0.00000 0.00000 0.00000
3.59309 0.09048 0.09048 0.09048 0.00000 0.00000 0.00000
3.80445 0.06643 0.06643 0.06643 0.00000 0.00000 -0.00000
4.01581 0.10591 0.10591 0.10591 0.00000 0.00000 -0.00000
4.22717 0.18916 0.18916 0.18916 0.00000 0.00000 -0.00000
4.43852 0.39011 0.39011 0.39011 0.00000 0.00000 -0.00000
4.64988 0.52669 0.52669 0.52669 0.00000 -0.00000 -0.00000
4.86124 0.55908 0.55908 0.55908 0.00000 0.00000 -0.00000
5.07260 0.75536 0.75536 0.75536 0.00000 0.00000 -0.00000
5.28396 1.40090 1.40090 1.40090 0.00000 0.00000 -0.00000
5.49531 1.13679 1.13679 1.13679 0.00000 0.00000 0.00000
5.70667 1.25883 1.25883 1.25883 0.00000 0.00000 -0.00000
5.91803 1.15415 1.15415 1.15415 0.00000 0.00000 -0.00000
6.12939 0.53106 0.53106 0.53106 0.00000 -0.00000 0.00000
6.34075 0.53495 0.53495 0.53495 -0.00000 -0.00000 0.00000
6.55211 0.77556 0.77556 0.77556 0.00000 0.00000 0.00000
6.76346 0.73630 0.73630 0.73630 0.00000 0.00000 -0.00000
6.97482 0.97248 0.97248 0.97248 0.00000 -0.00000 -0.00000
7.18618 1.54494 1.54494 1.54494 0.00000 0.00000 -0.00000
7.39754 1.76746 1.76746 1.76746 0.00000 0.00000 -0.00000
7.60890 1.55347 1.55347 1.55347 0.00000 0.00000 -0.00000
7.82026 1.30040 1.30040 1.30040 -0.00000 0.00000 0.00000
8.03161 1.62569 1.62569 1.62569 0.00000 0.00000 0.00000
8.24297 1.68462 1.68462 1.68462 0.00000 -0.00000 -0.00000
8.45433 1.70666 1.70666 1.70666 0.00000 -0.00000 -0.00000
8.66569 1.77966 1.77966 1.77966 0.00000 0.00000 -0.00000
8.87705 2.01727 2.01727 2.01727 0.00000 0.00000 -0.00000
9.08841 2.24690 2.24690 2.24690 0.00000 0.00000 -0.00000
9.29976 2.08255 2.08255 2.08255 0.00000 0.00000 -0.00000
9.51112 2.05591 2.05591 2.05591 0.00000 0.00000 0.00000
9.72248 2.31901 2.31901 2.31901 0.00000 -0.00000 -0.00000
9.93384 2.40009 2.40009 2.40009 0.00000 -0.00000 -0.00000
10.14520 3.04756 3.04756 3.04756 0.00000 0.00000 -0.00000
10.35656 3.07023 3.07023 3.07023 -0.00000 -0.00000 -0.00000
10.56791 2.79856 2.79856 2.79856 0.00000 0.00000 0.00000
10.77927 3.15149 3.15149 3.15149 0.00000 0.00000 -0.00000
10.99063 3.24985 3.24985 3.24985 0.00000 0.00000 -0.00000
11.20199 3.44357 3.44357 3.44357 0.00000 -0.00000 0.00000
11.41335 3.06680 3.06680 3.06680 -0.00000 -0.00000 0.00000
11.62470 2.79363 2.79363 2.79363 -0.00000 0.00000 0.00000
11.83606 2.61022 2.61022 2.61022 -0.00000 -0.00000 0.00000
12.04742 2.50391 2.50391 2.50391 -0.00000 -0.00000 0.00000
12.25878 2.44952 2.44952 2.44952 -0.00000 0.00000 -0.00000
12.47014 2.48661 2.48661 2.48661 -0.00000 0.00000 -0.00000
12.68150 2.52846 2.52846 2.52846 0.00000 0.00000 0.00000
12.89285 2.37646 2.37646 2.37646 0.00000 0.00000 0.00000
13.10421 2.40763 2.40763 2.40763 0.00000 0.00000 0.00000
13.31557 2.29428 2.29428 2.29428 0.00000 0.00000 -0.00000
13.52693 2.24677 2.24677 2.24677 0.00000 0.00000 0.00000
13.73829 2.34951 2.34951 2.34951 0.00000 0.00000 0.00000
13.94965 2.47939 2.47939 2.47939 0.00000 0.00000 0.00000
14.16100 2.98435 2.98435 2.98435 0.00000 0.00000 0.00000
14.37236 2.92324 2.92324 2.92324 0.00000 -0.00000 0.00000
14.58372 2.51809 2.51809 2.51809 0.00000 -0.00000 0.00000
14.79508 2.30212 2.30212 2.30212 -0.00000 -0.00000 0.00000
15.00644 2.43773 2.43773 2.43773 -0.00000 -0.00000 0.00000
15.21780 2.58841 2.58841 2.58841 -0.00000 -0.00000 0.00000
15.42915 2.69694 2.69694 2.69694 -0.00000 -0.00000 0.00000
15.64051 2.96984 2.96984 2.96984 -0.00000 -0.00000 0.00000
15.85187 2.88851 2.88851 2.88851 -0.00000 -0.00000 -0.00000
16.06323 2.72267 2.72267 2.72267 -0.00000 -0.00000 -0.00000
16.27459 3.15157 3.15157 3.15157 -0.00000 -0.00000 -0.00000
16.48594 2.98848 2.98848 2.98848 -0.00000 -0.00000 -0.00000
16.69730 3.03529 3.03529 3.03529 -0.00000 -0.00000 0.00000
16.90866 2.57532 2.57532 2.57532 -0.00000 -0.00000 0.00000
17.12002 2.34742 2.34742 2.34742 -0.00000 -0.00000 0.00000
17.33138 2.28724 2.28724 2.28724 0.00000 0.00000 -0.00000
17.54274 2.11626 2.11626 2.11626 -0.00000 0.00000 -0.00000
17.75409 1.83111 1.83111 1.83111 -0.00000 -0.00000 0.00000
17.96545 1.32111 1.32111 1.32111 -0.00000 -0.00000 0.00000
18.17681 1.25416 1.25416 1.25416 -0.00000 -0.00000 -0.00000
18.38817 1.11834 1.11834 1.11834 0.00000 0.00000 -0.00000
18.59953 1.16853 1.16853 1.16853 0.00000 0.00000 -0.00000
18.81089 1.06926 1.06926 1.06926 -0.00000 -0.00000 0.00000
19.02224 1.05317 1.05317 1.05317 -0.00000 0.00000 -0.00000
19.23360 0.95677 0.95677 0.95677 -0.00000 -0.00000 0.00000
19.44496 1.04394 1.04394 1.04394 -0.00000 -0.00000 0.00000
19.65632 1.07084 1.07084 1.07084 -0.00000 -0.00000 0.00000
19.86768 0.95354 0.95354 0.95354 -0.00000 -0.00000 0.00000
20.07904 0.90060 0.90060 0.90060 0.00000 -0.00000 0.00000
20.29039 0.73393 0.73393 0.73393 -0.00000 0.00000 0.00000
20.50175 0.65601 0.65601 0.65601 -0.00000 -0.00000 0.00000
20.71311 0.64508 0.64508 0.64508 -0.00000 -0.00000 0.00000
20.92447 0.65922 0.65922 0.65922 -0.00000 -0.00000 0.00000
21.13583 0.62751 0.62751 0.62751 -0.00000 -0.00000 0.00000
21.34719 0.64785 0.64785 0.64785 -0.00000 -0.00000 0.00000
21.55854 0.63161 0.63161 0.63161 -0.00000 0.00000 -0.00000
21.76990 0.61717 0.61717 0.61717 -0.00000 -0.00000 0.00000
21.98126 0.60868 0.60868 0.60868 0.00000 0.00000 -0.00000
22.19262 0.61952 0.61952 0.61952 -0.00000 -0.00000 -0.00000
22.40398 0.54089 0.54089 0.54089 -0.00000 0.00000 -0.00000
22.61533 0.54565 0.54565 0.54565 0.00000 0.00000 -0.00000
22.82669 0.52748 0.52748 0.52748 0.00000 0.00000 -0.00000
23.03805 0.47166 0.47166 0.47166 -0.00000 -0.00000 -0.00000
23.24941 0.55891 0.55891 0.55891 -0.00000 -0.00000 -0.00000
23.46077 0.58590 0.58590 0.58590 0.00000 -0.00000 -0.00000
23.67213 0.53076 0.53076 0.53076 0.00000 -0.00000 0.00000
23.88348 0.53860 0.53860 0.53860 -0.00000 -0.00000 0.00000
24.09484 0.46737 0.46737 0.46737 -0.00000 -0.00000 0.00000
24.30620 0.48670 0.48670 0.48670 -0.00000 -0.00000 0.00000
24.51756 0.47113 0.47113 0.47113 0.00000 -0.00000 0.00000
24.72892 0.44619 0.44619 0.44619 0.00000 0.00000 0.00000
24.94028 0.45619 0.45619 0.45619 0.00000 -0.00000 0.00000
25.15163 0.45825 0.45825 0.45825 0.00000 0.00000 0.00000
25.36299 0.44362 0.44362 0.44362 0.00000 -0.00000 -0.00000
25.57435 0.44758 0.44758 0.44758 0.00000 -0.00000 0.00000
25.78571 0.37786 0.37786 0.37786 -0.00000 -0.00000 0.00000
25.99707 0.35359 0.35359 0.35359 0.00000 -0.00000 -0.00000
26.20843 0.30134 0.30134 0.30134 0.00000 0.00000 -0.00000
26.41978 0.30692 0.30692 0.30692 -0.00000 0.00000 0.00000
26.63114 0.35037 0.35037 0.35037 0.00000 0.00000 0.00000
26.84250 0.32538 0.32538 0.32538 0.00000 0.00000 0.00000
27.05386 0.34545 0.34545 0.34545 -0.00000 -0.00000 0.00000
27.26522 0.30330 0.30330 0.30330 -0.00000 -0.00000 -0.00000
27.47657 0.28199 0.28199 0.28199 -0.00000 -0.00000 0.00000
27.68793 0.26756 0.26756 0.26756 -0.00000 -0.00000 0.00000
27.89929 0.25809 0.25809 0.25809 0.00000 -0.00000 0.00000
28.11065 0.26356 0.26356 0.26356 0.00000 -0.00000 0.00000
28.32201 0.26253 0.26253 0.26253 -0.00000 0.00000 -0.00000
28.53337 0.23789 0.23789 0.23789 -0.00000 -0.00000 0.00000
28.74472 0.21471 0.21471 0.21471 -0.00000 -0.00000 0.00000
28.95608 0.20737 0.20737 0.20737 -0.00000 0.00000 0.00000
29.16744 0.20617 0.20617 0.20617 0.00000 -0.00000 0.00000
29.37880 0.19984 0.19984 0.19984 -0.00000 -0.00000 0.00000
29.59016 0.18704 0.18704 0.18704 0.00000 -0.00000 0.00000
29.80152 0.17410 0.17410 0.17410 0.00000 -0.00000 0.00000
30.01287 0.17290 0.17290 0.17290 0.00000 0.00000 0.00000
30.22423 0.18576 0.18576 0.18576 0.00000 0.00000 -0.00000
30.43559 0.19218 0.19218 0.19218 -0.00000 0.00000 0.00000
30.64695 0.16499 0.16499 0.16499 0.00000 0.00000 0.00000
30.85831 0.15196 0.15196 0.15196 0.00000 0.00000 -0.00000
31.06967 0.14114 0.14114 0.14114 0.00000 0.00000 0.00000
31.28102 0.14180 0.14180 0.14180 0.00000 0.00000 0.00000
31.49238 0.14747 0.14747 0.14747 0.00000 0.00000 -0.00000
31.70374 0.13965 0.13965 0.13965 0.00000 0.00000 -0.00000
31.91510 0.12796 0.12796 0.12796 0.00000 0.00000 -0.00000
32.12646 0.12098 0.12098 0.12098 0.00000 0.00000 0.00000
32.33782 0.10613 0.10613 0.10613 0.00000 0.00000 -0.00000
32.54917 0.09305 0.09305 0.09305 0.00000 0.00000 -0.00000
32.76053 0.09128 0.09128 0.09128 0.00000 0.00000 0.00000
32.97189 0.08502 0.08502 0.08502 -0.00000 -0.00000 0.00000
33.18325 0.07670 0.07670 0.07670 -0.00000 0.00000 -0.00000
33.39461 0.06792 0.06792 0.06792 -0.00000 0.00000 0.00000
33.60596 0.05817 0.05817 0.05817 0.00000 0.00000 0.00000
33.81732 0.05392 0.05392 0.05392 0.00000 -0.00000 0.00000
34.02868 0.05780 0.05780 0.05780 0.00000 -0.00000 0.00000
34.24004 0.04965 0.04965 0.04965 -0.00000 -0.00000 0.00000
34.45140 0.04258 0.04258 0.04258 -0.00000 -0.00000 0.00000
34.66276 0.03924 0.03924 0.03924 0.00000 0.00000 -0.00000
34.87411 0.04006 0.04006 0.04006 0.00000 0.00000 -0.00000
35.08547 0.03779 0.03779 0.03779 0.00000 0.00000 0.00000
35.29683 0.03855 0.03855 0.03855 0.00000 0.00000 0.00000
35.50819 0.04095 0.04095 0.04095 0.00000 0.00000 0.00000
35.71955 0.04338 0.04338 0.04338 0.00000 -0.00000 0.00000
35.93091 0.03303 0.03303 0.03303 0.00000 -0.00000 0.00000
36.14226 0.03289 0.03289 0.03289 0.00000 -0.00000 0.00000
36.35362 0.03547 0.03547 0.03547 0.00000 0.00000 -0.00000
36.56498 0.03479 0.03479 0.03479 0.00000 0.00000 -0.00000
36.77634 0.03203 0.03203 0.03203 0.00000 0.00000 0.00000
36.98770 0.03070 0.03070 0.03070 0.00000 0.00000 0.00000
37.19906 0.02973 0.02973 0.02973 -0.00000 0.00000 0.00000
37.41041 0.03484 0.03484 0.03484 -0.00000 -0.00000 0.00000
37.62177 0.03160 0.03160 0.03160 -0.00000 -0.00000 0.00000
37.83313 0.02924 0.02924 0.02924 -0.00000 -0.00000 -0.00000
38.04449 0.02655 0.02655 0.02655 -0.00000 -0.00000 -0.00000
38.25585 0.02473 0.02473 0.02473 -0.00000 -0.00000 0.00000
38.46720 0.02273 0.02273 0.02273 -0.00000 -0.00000 0.00000
38.67856 0.02305 0.02305 0.02305 -0.00000 0.00000 0.00000
38.88992 0.02590 0.02590 0.02590 -0.00000 0.00000 -0.00000
39.10128 0.02733 0.02733 0.02733 -0.00000 -0.00000 -0.00000
39.31264 0.02679 0.02679 0.02679 0.00000 -0.00000 -0.00000
39.52400 0.02759 0.02759 0.02759 0.00000 0.00000 0.00000
39.73535 0.02862 0.02862 0.02862 0.00000 0.00000 0.00000
39.94671 0.03089 0.03089 0.03089 0.00000 0.00000 0.00000
40.15807 0.03174 0.03174 0.03174 0.00000 0.00000 0.00000
40.36943 0.03402 0.03402 0.03402 0.00000 0.00000 0.00000
40.58079 0.02556 0.02556 0.02556 0.00000 0.00000 0.00000
40.79215 0.02604 0.02604 0.02604 0.00000 0.00000 -0.00000
41.00350 0.02736 0.02736 0.02736 0.00000 0.00000 0.00000
41.21486 0.02675 0.02675 0.02675 -0.00000 -0.00000 0.00000
41.42622 0.02672 0.02672 0.02672 -0.00000 -0.00000 0.00000
41.63758 0.03030 0.03030 0.03030 -0.00000 -0.00000 0.00000
41.84894 0.02752 0.02752 0.02752 -0.00000 -0.00000 0.00000
42.06030 0.02620 0.02620 0.02620 0.00000 -0.00000 0.00000
42.27165 0.02732 0.02732 0.02732 0.00000 0.00000 0.00000
42.48301 0.02789 0.02789 0.02789 -0.00000 -0.00000 0.00000
42.69437 0.02980 0.02980 0.02980 0.00000 -0.00000 0.00000
42.90573 0.02541 0.02541 0.02541 0.00000 -0.00000 0.00000
43.11709 0.02526 0.02526 0.02526 0.00000 0.00000 0.00000
43.32845 0.02375 0.02375 0.02375 -0.00000 -0.00000 -0.00000
43.53980 0.02339 0.02339 0.02339 0.00000 -0.00000 -0.00000
43.75116 0.02284 0.02284 0.02284 0.00000 -0.00000 0.00000
43.96252 0.02395 0.02395 0.02395 -0.00000 -0.00000 -0.00000
44.17388 0.02210 0.02210 0.02210 -0.00000 0.00000 -0.00000
44.38524 0.02035 0.02035 0.02035 -0.00000 -0.00000 0.00000
44.59659 0.02021 0.02021 0.02021 -0.00000 -0.00000 0.00000
44.80795 0.02001 0.02001 0.02001 -0.00000 -0.00000 0.00000
45.01931 0.01817 0.01817 0.01817 -0.00000 -0.00000 0.00000
45.23067 0.01726 0.01726 0.01726 -0.00000 -0.00000 -0.00000
45.44203 0.01521 0.01521 0.01521 0.00000 0.00000 -0.00000
45.65339 0.01455 0.01455 0.01455 0.00000 0.00000 -0.00000
45.86474 0.01350 0.01350 0.01350 0.00000 0.00000 -0.00000
46.07610 0.01122 0.01122 0.01122 0.00000 -0.00000 -0.00000
46.28746 0.00787 0.00787 0.00787 0.00000 -0.00000 -0.00000
46.49882 0.00635 0.00635 0.00635 0.00000 -0.00000 -0.00000
46.71018 0.00479 0.00479 0.00479 0.00000 -0.00000 -0.00000
46.92154 0.00452 0.00452 0.00452 0.00000 -0.00000 -0.00000
47.13289 0.00335 0.00335 0.00335 -0.00000 0.00000 -0.00000
47.34425 0.00246 0.00246 0.00246 0.00000 0.00000 -0.00000
47.55561 0.00256 0.00256 0.00256 0.00000 0.00000 -0.00000
47.76697 0.00205 0.00205 0.00205 0.00000 0.00000 -0.00000
47.97833 0.00175 0.00175 0.00175 0.00000 -0.00000 -0.00000
48.18969 0.00164 0.00164 0.00164 0.00000 0.00000 -0.00000
48.40104 0.00156 0.00156 0.00156 0.00000 0.00000 -0.00000
48.61240 0.00156 0.00156 0.00156 0.00000 -0.00000 -0.00000
48.82376 0.00131 0.00131 0.00131 0.00000 -0.00000 -0.00000
49.03512 0.00126 0.00126 0.00126 0.00000 0.00000 -0.00000
49.24648 0.00127 0.00127 0.00127 0.00000 0.00000 -0.00000
49.45783 0.00127 0.00127 0.00127 0.00000 0.00000 -0.00000
49.66919 0.00123 0.00123 0.00123 0.00000 0.00000 -0.00000
49.88055 0.00123 0.00123 0.00123 0.00000 0.00000 -0.00000
50.09191 0.00119 0.00119 0.00119 0.00000 0.00000 -0.00000
50.30327 0.00112 0.00112 0.00112 0.00000 0.00000 -0.00000
50.51463 0.00113 0.00113 0.00113 0.00000 0.00000 -0.00000
50.72598 0.00109 0.00109 0.00109 0.00000 0.00000 -0.00000
50.93734 0.00102 0.00102 0.00102 0.00000 0.00000 -0.00000
51.14870 0.00100 0.00100 0.00100 0.00000 -0.00000 -0.00000
51.36006 0.00092 0.00092 0.00092 0.00000 0.00000 -0.00000
51.57142 0.00089 0.00089 0.00089 0.00000 -0.00000 -0.00000
51.78278 0.00086 0.00086 0.00086 0.00000 0.00000 -0.00000
51.99413 0.00082 0.00082 0.00082 0.00000 0.00000 -0.00000
52.20549 0.00078 0.00078 0.00078 0.00000 0.00000 -0.00000
52.41685 0.00074 0.00074 0.00074 0.00000 0.00000 -0.00000
52.62821 0.00070 0.00070 0.00070 0.00000 0.00000 -0.00000
52.83957 0.00068 0.00068 0.00068 0.00000 0.00000 -0.00000
53.05093 0.00065 0.00065 0.00065 0.00000 0.00000 -0.00000
53.26228 0.00064 0.00064 0.00064 0.00000 0.00000 -0.00000
53.47364 0.00062 0.00062 0.00062 0.00000 0.00000 -0.00000
53.68500 0.00061 0.00061 0.00061 0.00000 0.00000 -0.00000
53.89636 0.00060 0.00060 0.00060 0.00000 0.00000 -0.00000
54.10772 0.00059 0.00059 0.00059 0.00000 0.00000 -0.00000
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54.53043 0.00057 0.00057 0.00057 0.00000 0.00000 0.00000
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55.16451 0.00055 0.00055 0.00055 0.00000 0.00000 0.00000
55.37587 0.00054 0.00054 0.00054 0.00000 0.00000 0.00000
55.58722 0.00053 0.00053 0.00053 0.00000 0.00000 0.00000
55.79858 0.00052 0.00052 0.00052 0.00000 0.00000 0.00000
56.00994 0.00051 0.00051 0.00051 0.00000 0.00000 0.00000
56.22130 0.00051 0.00051 0.00051 0.00000 0.00000 0.00000
56.43266 0.00050 0.00050 0.00050 0.00000 0.00000 0.00000
56.64402 0.00049 0.00049 0.00049 0.00000 0.00000 0.00000
56.85537 0.00048 0.00048 0.00048 0.00000 0.00000 0.00000
57.06673 0.00048 0.00048 0.00048 0.00000 0.00000 0.00000
57.27809 0.00047 0.00047 0.00047 0.00000 0.00000 0.00000
57.48945 0.00046 0.00046 0.00046 0.00000 0.00000 0.00000
57.70081 0.00046 0.00046 0.00046 0.00000 0.00000 0.00000
57.91217 0.00045 0.00045 0.00045 0.00000 0.00000 0.00000
58.12352 0.00045 0.00045 0.00045 0.00000 0.00000 0.00000
58.33488 0.00044 0.00044 0.00044 0.00000 0.00000 0.00000
58.54624 0.00043 0.00043 0.00043 0.00000 0.00000 0.00000
58.75760 0.00043 0.00043 0.00043 0.00000 0.00000 0.00000
58.96896 0.00042 0.00042 0.00042 0.00000 0.00000 0.00000
59.18032 0.00042 0.00042 0.00042 0.00000 0.00000 0.00000
59.39167 0.00041 0.00041 0.00041 0.00000 0.00000 0.00000
59.60303 0.00041 0.00041 0.00041 0.00000 0.00000 0.00000
59.81439 0.00040 0.00040 0.00040 0.00000 0.00000 0.00000
60.02575 0.00039 0.00039 0.00039 0.00000 0.00000 0.00000
60.23711 0.00039 0.00039 0.00039 0.00000 0.00000 0.00000
60.44846 0.00038 0.00038 0.00038 0.00000 0.00000 0.00000
60.65982 0.00038 0.00038 0.00038 0.00000 0.00000 0.00000
60.87118 0.00038 0.00038 0.00038 0.00000 0.00000 0.00000
61.08254 0.00037 0.00037 0.00037 0.00000 0.00000 0.00000
61.29390 0.00037 0.00037 0.00037 0.00000 0.00000 0.00000
61.50526 0.00036 0.00036 0.00036 0.00000 0.00000 0.00000
61.71661 0.00036 0.00036 0.00036 0.00000 0.00000 0.00000
61.92797 0.00035 0.00035 0.00035 0.00000 0.00000 0.00000
62.13933 0.00035 0.00035 0.00035 0.00000 0.00000 0.00000
62.35069 0.00034 0.00034 0.00034 0.00000 0.00000 0.00000
62.56205 0.00034 0.00034 0.00034 0.00000 0.00000 0.00000
62.77341 0.00034 0.00034 0.00034 0.00000 0.00000 0.00000
62.98476 0.00033 0.00033 0.00033 0.00000 0.00000 0.00000
63.19612 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 2.89516 2.89516 2.89516 0.00000 0.00000 -0.00000
0.21136 2.89611 2.89611 2.89611 0.00000 0.00000 -0.00000
0.42272 2.89898 2.89898 2.89898 0.00000 0.00000 -0.00000
0.63407 2.90380 2.90380 2.90380 0.00000 0.00000 -0.00000
0.84543 2.91063 2.91063 2.91063 0.00000 0.00000 -0.00000
1.05679 2.91955 2.91955 2.91955 0.00000 0.00000 -0.00000
1.26815 2.93067 2.93067 2.93067 0.00000 0.00000 -0.00000
1.47951 2.94416 2.94416 2.94416 0.00000 0.00000 -0.00000
1.69087 2.96022 2.96022 2.96022 0.00000 0.00000 -0.00000
1.90222 2.97910 2.97910 2.97910 0.00000 0.00000 -0.00000
2.11358 3.00114 3.00114 3.00114 0.00000 0.00000 -0.00000
2.32494 3.02683 3.02683 3.02683 0.00000 0.00000 -0.00000
2.53630 3.05682 3.05682 3.05682 0.00000 0.00000 -0.00000
2.74766 3.09207 3.09207 3.09207 0.00000 0.00000 -0.00000
2.95902 3.13420 3.13420 3.13420 0.00000 0.00000 -0.00000
3.17037 3.18642 3.18642 3.18642 0.00000 0.00000 -0.00000
3.38173 3.25555 3.25555 3.25555 0.00000 0.00000 -0.00000
3.59309 3.27218 3.27218 3.27218 0.00000 0.00000 -0.00000
3.80445 3.36495 3.36495 3.36495 0.00000 0.00000 -0.00000
4.01581 3.47428 3.47428 3.47428 0.00000 0.00000 -0.00000
4.22717 3.64572 3.64572 3.64572 0.00000 0.00000 -0.00000
4.43852 3.60582 3.60582 3.60582 0.00000 0.00000 -0.00000
4.64988 3.77627 3.77627 3.77627 0.00000 0.00000 -0.00000
4.86124 3.71651 3.71651 3.71651 0.00000 0.00000 -0.00000
5.07260 3.89159 3.89159 3.89159 0.00000 0.00000 -0.00000
5.28396 3.97767 3.97767 3.97767 0.00000 0.00000 0.00000
5.49531 2.95213 2.95213 2.95213 -0.00000 -0.00000 -0.00000
5.70667 3.60040 3.60040 3.60040 -0.00000 -0.00000 -0.00000
5.91803 2.49044 2.49044 2.49044 -0.00000 -0.00000 -0.00000
6.12939 2.99162 2.99162 2.99162 -0.00000 -0.00000 0.00000
6.34075 3.30356 3.30356 3.30356 0.00000 -0.00000 -0.00000
6.55211 3.51550 3.51550 3.51550 0.00000 -0.00000 -0.00000
6.76346 3.70295 3.70295 3.70295 0.00000 -0.00000 -0.00000
6.97482 3.78418 3.78418 3.78418 0.00000 0.00000 -0.00000
7.18618 4.12213 4.12213 4.12213 0.00000 0.00000 -0.00000
7.39754 3.27694 3.27694 3.27694 0.00000 0.00000 -0.00000
7.60890 3.24261 3.24261 3.24261 -0.00000 -0.00000 0.00000
7.82026 3.34948 3.34948 3.34948 -0.00000 -0.00000 0.00000
8.03161 3.47365 3.47365 3.47365 0.00000 -0.00000 -0.00000
8.24297 3.44593 3.44593 3.44593 0.00000 -0.00000 -0.00000
8.45433 3.29384 3.29384 3.29384 0.00000 0.00000 -0.00000
8.66569 3.34125 3.34125 3.34125 0.00000 0.00000 -0.00000
8.87705 3.64008 3.64008 3.64008 0.00000 0.00000 -0.00000
9.08841 3.18201 3.18201 3.18201 -0.00000 -0.00000 0.00000
9.29976 3.09716 3.09716 3.09716 -0.00000 -0.00000 0.00000
9.51112 3.25097 3.25097 3.25097 -0.00000 -0.00000 -0.00000
9.72248 3.36856 3.36856 3.36856 -0.00000 -0.00000 -0.00000
9.93384 3.38875 3.38875 3.38875 -0.00000 -0.00000 0.00000
10.14520 3.19730 3.19730 3.19730 -0.00000 -0.00000 0.00000
10.35656 2.53184 2.53184 2.53184 -0.00000 -0.00000 0.00000
10.56791 2.77608 2.77608 2.77608 0.00000 0.00000 0.00000
10.77927 2.65163 2.65163 2.65163 -0.00000 -0.00000 0.00000
10.99063 2.42356 2.42356 2.42356 -0.00000 -0.00000 0.00000
11.20199 1.91944 1.91944 1.91944 -0.00000 -0.00000 0.00000
11.41335 1.48076 1.48076 1.48076 -0.00000 -0.00000 0.00000
11.62470 1.50845 1.50845 1.50845 -0.00000 0.00000 0.00000
11.83606 1.40348 1.40348 1.40348 -0.00000 -0.00000 0.00000
12.04742 1.59777 1.59777 1.59777 -0.00000 0.00000 -0.00000
12.25878 1.47580 1.47580 1.47580 0.00000 0.00000 -0.00000
12.47014 1.55158 1.55158 1.55158 -0.00000 0.00000 0.00000
12.68150 1.39558 1.39558 1.39558 -0.00000 -0.00000 0.00000
12.89285 1.41527 1.41527 1.41527 -0.00000 -0.00000 0.00000
13.10421 1.33561 1.33561 1.33561 -0.00000 -0.00000 0.00000
13.31557 1.39203 1.39203 1.39203 -0.00000 -0.00000 0.00000
13.52693 1.52643 1.52643 1.52643 -0.00000 -0.00000 0.00000
13.73829 1.58819 1.58819 1.58819 -0.00000 -0.00000 0.00000
13.94965 1.66523 1.66523 1.66523 -0.00000 -0.00000 0.00000
14.16100 1.50832 1.50832 1.50832 -0.00000 -0.00000 0.00000
14.37236 0.94095 0.94095 0.94095 -0.00000 -0.00000 -0.00000
14.58372 0.81593 0.81593 0.81593 -0.00000 -0.00000 -0.00000
14.79508 0.99260 0.99260 0.99260 -0.00000 -0.00000 -0.00000
15.00644 1.16129 1.16129 1.16129 -0.00000 -0.00000 0.00000
15.21780 1.24395 1.24395 1.24395 -0.00000 -0.00000 -0.00000
15.42915 1.05537 1.05537 1.05537 -0.00000 -0.00000 -0.00000
15.64051 0.93631 0.93631 0.93631 -0.00000 -0.00000 -0.00000
15.85187 0.59639 0.59639 0.59639 -0.00000 -0.00000 -0.00000
16.06323 0.60523 0.60523 0.60523 -0.00000 -0.00000 -0.00000
16.27459 0.52280 0.52280 0.52280 -0.00000 -0.00000 -0.00000
16.48594 0.09357 0.09357 0.09357 -0.00000 -0.00000 0.00000
16.69730 -0.29198 -0.29198 -0.29198 0.00000 -0.00000 0.00000
16.90866 -0.59373 -0.59373 -0.59373 0.00000 0.00000 -0.00000
17.12002 -0.55991 -0.55991 -0.55991 0.00000 0.00000 -0.00000
17.33138 -0.45685 -0.45685 -0.45685 -0.00000 0.00000 -0.00000
17.54274 -0.85792 -0.85792 -0.85792 -0.00000 -0.00000 0.00000
17.75409 -0.91418 -0.91418 -0.91418 0.00000 -0.00000 0.00000
17.96545 -0.84024 -0.84024 -0.84024 0.00000 0.00000 -0.00000
18.17681 -0.57745 -0.57745 -0.57745 0.00000 0.00000 -0.00000
18.38817 -0.50055 -0.50055 -0.50055 0.00000 0.00000 0.00000
18.59953 -0.36678 -0.36678 -0.36678 -0.00000 -0.00000 0.00000
18.81089 -0.29293 -0.29293 -0.29293 -0.00000 -0.00000 0.00000
19.02224 -0.29847 -0.29847 -0.29847 -0.00000 -0.00000 0.00000
19.23360 -0.21816 -0.21816 -0.21816 -0.00000 -0.00000 0.00000
19.44496 -0.11935 -0.11935 -0.11935 -0.00000 0.00000 0.00000
19.65632 -0.21754 -0.21754 -0.21754 0.00000 -0.00000 0.00000
19.86768 -0.25511 -0.25511 -0.25511 0.00000 0.00000 0.00000
20.07904 -0.25752 -0.25752 -0.25752 -0.00000 -0.00000 0.00000
20.29039 -0.26630 -0.26630 -0.26630 -0.00000 0.00000 -0.00000
20.50175 -0.13669 -0.13669 -0.13669 -0.00000 -0.00000 -0.00000
20.71311 -0.03373 -0.03373 -0.03373 -0.00000 -0.00000 0.00000
20.92447 0.00383 0.00383 0.00383 -0.00000 -0.00000 0.00000
21.13583 0.03077 0.03077 0.03077 0.00000 0.00000 -0.00000
21.34719 0.07868 0.07868 0.07868 0.00000 0.00000 -0.00000
21.55854 0.05971 0.05971 0.05971 0.00000 0.00000 0.00000
21.76990 0.09397 0.09397 0.09397 0.00000 0.00000 -0.00000
21.98126 0.11857 0.11857 0.11857 0.00000 0.00000 -0.00000
22.19262 0.09879 0.09879 0.09879 0.00000 0.00000 -0.00000
22.40398 0.11527 0.11527 0.11527 0.00000 0.00000 -0.00000
22.61533 0.16631 0.16631 0.16631 0.00000 0.00000 0.00000
22.82669 0.15383 0.15383 0.15383 0.00000 -0.00000 0.00000
23.03805 0.23130 0.23130 0.23130 -0.00000 -0.00000 0.00000
23.24941 0.27893 0.27893 0.27893 0.00000 0.00000 0.00000
23.46077 0.22120 0.22120 0.22120 0.00000 -0.00000 0.00000
23.67213 0.19811 0.19811 0.19811 0.00000 0.00000 0.00000
23.88348 0.20760 0.20760 0.20760 -0.00000 -0.00000 0.00000
24.09484 0.22198 0.22198 0.22198 0.00000 0.00000 -0.00000
24.30620 0.22884 0.22884 0.22884 0.00000 0.00000 -0.00000
24.51756 0.24320 0.24320 0.24320 0.00000 0.00000 0.00000
24.72892 0.24971 0.24971 0.24971 0.00000 0.00000 0.00000
24.94028 0.25956 0.25956 0.25956 -0.00000 0.00000 -0.00000
25.15163 0.26871 0.26871 0.26871 -0.00000 0.00000 -0.00000
25.36299 0.25331 0.25331 0.25331 -0.00000 -0.00000 0.00000
25.57435 0.24521 0.24521 0.24521 -0.00000 0.00000 -0.00000
25.78571 0.22001 0.22001 0.22001 -0.00000 0.00000 -0.00000
25.99707 0.24977 0.24977 0.24977 0.00000 0.00000 -0.00000
26.20843 0.27401 0.27401 0.27401 -0.00000 0.00000 0.00000
26.41978 0.32949 0.32949 0.32949 -0.00000 0.00000 0.00000
26.63114 0.34893 0.34893 0.34893 0.00000 0.00000 0.00000
26.84250 0.33082 0.33082 0.33082 -0.00000 -0.00000 -0.00000
27.05386 0.31618 0.31618 0.31618 -0.00000 -0.00000 -0.00000
27.26522 0.30648 0.30648 0.30648 -0.00000 -0.00000 -0.00000
27.47657 0.33640 0.33640 0.33640 -0.00000 -0.00000 -0.00000
27.68793 0.33434 0.33434 0.33434 -0.00000 -0.00000 -0.00000
27.89929 0.35692 0.35692 0.35692 0.00000 0.00000 -0.00000
28.11065 0.37794 0.37794 0.37794 -0.00000 0.00000 -0.00000
28.32201 0.35556 0.35556 0.35556 -0.00000 0.00000 -0.00000
28.53337 0.36559 0.36559 0.36559 -0.00000 -0.00000 -0.00000
28.74472 0.37124 0.37124 0.37124 0.00000 0.00000 -0.00000
28.95608 0.40633 0.40633 0.40633 0.00000 0.00000 -0.00000
29.16744 0.40302 0.40302 0.40302 0.00000 -0.00000 -0.00000
29.37880 0.41458 0.41458 0.41458 0.00000 0.00000 -0.00000
29.59016 0.41621 0.41621 0.41621 0.00000 0.00000 -0.00000
29.80152 0.43035 0.43035 0.43035 0.00000 0.00000 -0.00000
30.01287 0.45791 0.45791 0.45791 -0.00000 0.00000 -0.00000
30.22423 0.46038 0.46038 0.46038 -0.00000 0.00000 -0.00000
30.43559 0.44497 0.44497 0.44497 -0.00000 0.00000 -0.00000
30.64695 0.44294 0.44294 0.44294 0.00000 0.00000 -0.00000
30.85831 0.45469 0.45469 0.45469 0.00000 0.00000 -0.00000
31.06967 0.46809 0.46809 0.46809 0.00000 -0.00000 -0.00000
31.28102 0.48437 0.48437 0.48437 -0.00000 0.00000 -0.00000
31.49238 0.48542 0.48542 0.48542 -0.00000 0.00000 -0.00000
31.70374 0.48361 0.48361 0.48361 -0.00000 0.00000 -0.00000
31.91510 0.48405 0.48405 0.48405 -0.00000 -0.00000 -0.00000
32.12646 0.49144 0.49144 0.49144 -0.00000 -0.00000 -0.00000
32.33782 0.49336 0.49336 0.49336 -0.00000 -0.00000 -0.00000
32.54917 0.50570 0.50570 0.50570 -0.00000 -0.00000 0.00000
32.76053 0.51641 0.51641 0.51641 -0.00000 -0.00000 -0.00000
32.97189 0.52100 0.52100 0.52100 -0.00000 -0.00000 -0.00000
33.18325 0.52729 0.52729 0.52729 -0.00000 -0.00000 0.00000
33.39461 0.53552 0.53552 0.53552 -0.00000 -0.00000 -0.00000
33.60596 0.54700 0.54700 0.54700 -0.00000 -0.00000 -0.00000
33.81732 0.56238 0.56238 0.56238 -0.00000 -0.00000 -0.00000
34.02868 0.57179 0.57179 0.57179 -0.00000 -0.00000 -0.00000
34.24004 0.57472 0.57472 0.57472 -0.00000 -0.00000 -0.00000
34.45140 0.58643 0.58643 0.58643 -0.00000 -0.00000 -0.00000
34.66276 0.59780 0.59780 0.59780 -0.00000 0.00000 -0.00000
34.87411 0.60816 0.60816 0.60816 -0.00000 -0.00000 -0.00000
35.08547 0.61572 0.61572 0.61572 -0.00000 -0.00000 -0.00000
35.29683 0.62561 0.62561 0.62561 -0.00000 -0.00000 -0.00000
35.50819 0.63295 0.63295 0.63295 -0.00000 -0.00000 0.00000
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35.93091 0.63782 0.63782 0.63782 -0.00000 -0.00000 -0.00000
36.14226 0.65006 0.65006 0.65006 -0.00000 -0.00000 -0.00000
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36.56498 0.65904 0.65904 0.65904 -0.00000 -0.00000 -0.00000
36.77634 0.66415 0.66415 0.66415 -0.00000 -0.00000 -0.00000
36.98770 0.67071 0.67071 0.67071 -0.00000 -0.00000 0.00000
37.19906 0.67916 0.67916 0.67916 -0.00000 -0.00000 -0.00000
37.41041 0.68190 0.68190 0.68190 -0.00000 -0.00000 -0.00000
37.62177 0.68332 0.68332 0.68332 -0.00000 0.00000 -0.00000
37.83313 0.68798 0.68798 0.68798 -0.00000 0.00000 -0.00000
38.04449 0.69315 0.69315 0.69315 -0.00000 -0.00000 -0.00000
38.25585 0.69909 0.69909 0.69909 -0.00000 -0.00000 -0.00000
38.46720 0.70473 0.70473 0.70473 -0.00000 0.00000 -0.00000
38.67856 0.71254 0.71254 0.71254 -0.00000 0.00000 -0.00000
38.88992 0.71884 0.71884 0.71884 -0.00000 -0.00000 -0.00000
39.10128 0.72091 0.72091 0.72091 -0.00000 -0.00000 -0.00000
39.31264 0.72499 0.72499 0.72499 -0.00000 0.00000 0.00000
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40.15807 0.73581 0.73581 0.73581 -0.00000 -0.00000 0.00000
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42.69437 0.76457 0.76457 0.76457 -0.00000 0.00000 -0.00000
42.90573 0.76596 0.76596 0.76596 -0.00000 0.00000 -0.00000
43.11709 0.76919 0.76919 0.76919 -0.00000 -0.00000 -0.00000
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45.23067 0.78595 0.78595 0.78595 0.00000 0.00000 -0.00000
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45.65339 0.78973 0.78973 0.78973 -0.00000 -0.00000 -0.00000
45.86474 0.79083 0.79083 0.79083 -0.00000 -0.00000 -0.00000
46.07610 0.79218 0.79218 0.79218 -0.00000 -0.00000 -0.00000
46.28746 0.79412 0.79412 0.79412 -0.00000 -0.00000 -0.00000
46.49882 0.79811 0.79811 0.79811 -0.00000 -0.00000 -0.00000
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47.76697 0.81540 0.81540 0.81540 -0.00000 -0.00000 -0.00000
47.97833 0.81806 0.81806 0.81806 -0.00000 -0.00000 -0.00000
48.18969 0.82051 0.82051 0.82051 -0.00000 -0.00000 -0.00000
48.40104 0.82290 0.82290 0.82290 -0.00000 -0.00000 -0.00000
48.61240 0.82499 0.82499 0.82499 -0.00000 -0.00000 -0.00000
48.82376 0.82717 0.82717 0.82717 -0.00000 -0.00000 -0.00000
49.03512 0.82936 0.82936 0.82936 -0.00000 -0.00000 -0.00000
49.24648 0.83137 0.83137 0.83137 -0.00000 -0.00000 -0.00000
49.45783 0.83335 0.83335 0.83335 -0.00000 -0.00000 -0.00000
49.66919 0.83523 0.83523 0.83523 -0.00000 -0.00000 -0.00000
49.88055 0.83705 0.83705 0.83705 -0.00000 -0.00000 -0.00000
50.09191 0.83883 0.83883 0.83883 -0.00000 -0.00000 -0.00000
50.30327 0.84061 0.84061 0.84061 -0.00000 -0.00000 -0.00000
50.51463 0.84230 0.84230 0.84230 -0.00000 -0.00000 -0.00000
50.72598 0.84395 0.84395 0.84395 -0.00000 -0.00000 -0.00000
50.93734 0.84560 0.84560 0.84560 -0.00000 -0.00000 -0.00000
51.14870 0.84719 0.84719 0.84719 -0.00000 -0.00000 -0.00000
51.36006 0.84879 0.84879 0.84879 -0.00000 -0.00000 -0.00000
51.57142 0.85033 0.85033 0.85033 -0.00000 -0.00000 -0.00000
51.78278 0.85185 0.85185 0.85185 -0.00000 -0.00000 -0.00000
51.99413 0.85334 0.85334 0.85334 -0.00000 -0.00000 -0.00000
52.20549 0.85481 0.85481 0.85481 -0.00000 -0.00000 -0.00000
52.41685 0.85627 0.85627 0.85627 -0.00000 -0.00000 -0.00000
52.62821 0.85769 0.85769 0.85769 -0.00000 -0.00000 -0.00000
52.83957 0.85910 0.85910 0.85910 -0.00000 -0.00000 -0.00000
53.05093 0.86049 0.86049 0.86049 -0.00000 -0.00000 -0.00000
53.26228 0.86184 0.86184 0.86184 -0.00000 -0.00000 -0.00000
53.47364 0.86318 0.86318 0.86318 -0.00000 -0.00000 -0.00000
53.68500 0.86448 0.86448 0.86448 -0.00000 -0.00000 -0.00000
53.89636 0.86577 0.86577 0.86577 -0.00000 -0.00000 -0.00000
54.10772 0.86703 0.86703 0.86703 -0.00000 -0.00000 -0.00000
54.31908 0.86827 0.86827 0.86827 -0.00000 -0.00000 -0.00000
54.53043 0.86949 0.86949 0.86949 -0.00000 -0.00000 -0.00000
54.74179 0.87069 0.87069 0.87069 -0.00000 -0.00000 -0.00000
54.95315 0.87187 0.87187 0.87187 -0.00000 -0.00000 -0.00000
55.16451 0.87303 0.87303 0.87303 -0.00000 -0.00000 -0.00000
55.37587 0.87418 0.87418 0.87418 -0.00000 -0.00000 -0.00000
55.58722 0.87531 0.87531 0.87531 -0.00000 -0.00000 -0.00000
55.79858 0.87642 0.87642 0.87642 -0.00000 -0.00000 -0.00000
56.00994 0.87751 0.87751 0.87751 -0.00000 -0.00000 -0.00000
56.22130 0.87859 0.87859 0.87859 -0.00000 -0.00000 -0.00000
56.43266 0.87965 0.87965 0.87965 -0.00000 -0.00000 -0.00000
56.64402 0.88069 0.88069 0.88069 -0.00000 -0.00000 -0.00000
56.85537 0.88173 0.88173 0.88173 -0.00000 -0.00000 -0.00000
57.06673 0.88274 0.88274 0.88274 -0.00000 -0.00000 -0.00000
57.27809 0.88374 0.88374 0.88374 -0.00000 -0.00000 -0.00000
57.48945 0.88473 0.88473 0.88473 -0.00000 -0.00000 -0.00000
57.70081 0.88570 0.88570 0.88570 -0.00000 -0.00000 -0.00000
57.91217 0.88666 0.88666 0.88666 -0.00000 -0.00000 -0.00000
58.12352 0.88761 0.88761 0.88761 -0.00000 -0.00000 -0.00000
58.33488 0.88855 0.88855 0.88855 -0.00000 -0.00000 -0.00000
58.54624 0.88947 0.88947 0.88947 -0.00000 -0.00000 -0.00000
58.75760 0.89038 0.89038 0.89038 -0.00000 -0.00000 -0.00000
58.96896 0.89127 0.89127 0.89127 -0.00000 -0.00000 -0.00000
59.18032 0.89216 0.89216 0.89216 -0.00000 -0.00000 -0.00000
59.39167 0.89303 0.89303 0.89303 -0.00000 -0.00000 -0.00000
59.60303 0.89389 0.89389 0.89389 -0.00000 -0.00000 -0.00000
59.81439 0.89475 0.89475 0.89475 -0.00000 -0.00000 -0.00000
60.02575 0.89559 0.89559 0.89559 -0.00000 -0.00000 -0.00000
60.23711 0.89641 0.89641 0.89641 -0.00000 -0.00000 -0.00000
60.44846 0.89723 0.89723 0.89723 -0.00000 -0.00000 -0.00000
60.65982 0.89804 0.89804 0.89804 -0.00000 -0.00000 -0.00000
60.87118 0.89884 0.89884 0.89884 -0.00000 -0.00000 -0.00000
61.08254 0.89963 0.89963 0.89963 -0.00000 -0.00000 -0.00000
61.29390 0.90041 0.90041 0.90041 -0.00000 -0.00000 -0.00000
61.50526 0.90117 0.90117 0.90117 -0.00000 -0.00000 -0.00000
61.71661 0.90193 0.90193 0.90193 -0.00000 -0.00000 -0.00000
61.92797 0.90268 0.90268 0.90268 -0.00000 -0.00000 -0.00000
62.13933 0.90342 0.90342 0.90342 -0.00000 -0.00000 -0.00000
62.35069 0.90416 0.90416 0.90416 -0.00000 -0.00000 -0.00000
62.56205 0.90488 0.90488 0.90488 -0.00000 -0.00000 -0.00000
62.77341 0.90559 0.90559 0.90559 -0.00000 -0.00000 -0.00000
62.98476 0.90630 0.90630 0.90630 -0.00000 -0.00000 -0.00000
63.19612 0.90700 0.90700 0.90700 -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 17.93258 17.93258 17.93258 -0.00000 -0.00000 -0.00000
0.21136 1.79505 1.79505 1.79505 -0.00000 -0.00000 -0.00000
0.42272 0.90025 0.90025 0.90025 -0.00000 -0.00000 -0.00000
0.63407 0.60322 0.60322 0.60322 -0.00000 -0.00000 -0.00000
0.84543 0.45569 0.45569 0.45569 -0.00000 -0.00000 -0.00000
1.05679 0.36800 0.36800 0.36800 -0.00000 0.00000 -0.00000
1.26815 0.31029 0.31029 0.31029 -0.00000 0.00000 -0.00000
1.47951 0.26978 0.26978 0.26978 0.00000 0.00000 -0.00000
1.69087 0.24010 0.24010 0.24010 0.00000 0.00000 -0.00000
1.90222 0.21774 0.21774 0.21774 0.00000 0.00000 -0.00000
2.11358 0.20062 0.20062 0.20062 0.00000 0.00000 -0.00000
2.32494 0.18749 0.18749 0.18749 0.00000 0.00000 -0.00000
2.53630 0.17757 0.17757 0.17757 0.00000 0.00000 -0.00000
2.74766 0.17050 0.17050 0.17050 0.00000 0.00000 -0.00000
2.95902 0.16640 0.16640 0.16640 0.00000 0.00000 -0.00000
3.17037 0.16676 0.16676 0.16676 0.00000 -0.00000 0.00000
3.38173 0.18360 0.18360 0.18360 -0.00000 -0.00000 0.00000
3.59309 0.21671 0.21671 0.21671 -0.00000 -0.00000 0.00000
3.80445 0.19079 0.19079 0.19079 0.00000 0.00000 0.00000
4.01581 0.22917 0.22917 0.22917 0.00000 0.00000 0.00000
4.22717 0.31482 0.31482 0.31482 0.00000 0.00000 0.00000
4.43852 0.50692 0.50692 0.50692 0.00000 0.00000 0.00000
4.64988 0.64690 0.64690 0.64690 -0.00000 -0.00000 0.00000
4.86124 0.67075 0.67075 0.67075 -0.00000 -0.00000 -0.00000
5.07260 0.86973 0.86973 0.86973 0.00000 0.00000 -0.00000
5.28396 1.51584 1.51584 1.51584 0.00000 0.00000 -0.00000
5.49531 1.20488 1.20488 1.20488 0.00000 0.00000 -0.00000
5.70667 1.35238 1.35238 1.35238 0.00000 -0.00000 0.00000
5.91803 1.20127 1.20127 1.20127 0.00000 0.00000 0.00000
6.12939 0.59590 0.59590 0.59590 -0.00000 0.00000 -0.00000
6.34075 0.60753 0.60753 0.60753 0.00000 -0.00000 -0.00000
6.55211 0.85252 0.85252 0.85252 0.00000 -0.00000 -0.00000
6.76346 0.81667 0.81667 0.81667 -0.00000 -0.00000 0.00000
6.97482 1.05205 1.05205 1.05205 0.00000 0.00000 0.00000
7.18618 1.63344 1.63344 1.63344 -0.00000 -0.00000 0.00000
7.39754 1.82764 1.82764 1.82764 -0.00000 -0.00000 0.00000
7.60890 1.61195 1.61195 1.61195 -0.00000 -0.00000 0.00000
7.82026 1.36022 1.36022 1.36022 -0.00000 -0.00000 -0.00000
8.03161 1.68726 1.68726 1.68726 -0.00000 -0.00000 0.00000
8.24297 1.74400 1.74400 1.74400 -0.00000 -0.00000 -0.00000
8.45433 1.76037 1.76037 1.76037 -0.00000 -0.00000 -0.00000
8.66569 1.83323 1.83323 1.83323 -0.00000 0.00000 -0.00000
8.87705 2.07761 2.07761 2.07761 0.00000 0.00000 -0.00000
9.08841 2.29434 2.29434 2.29434 0.00000 0.00000 -0.00000
9.29976 2.12720 2.12720 2.12720 -0.00000 0.00000 -0.00000
9.51112 2.10316 2.10316 2.10316 -0.00000 0.00000 -0.00000
9.72248 2.36792 2.36792 2.36792 -0.00000 0.00000 0.00000
9.93384 2.44828 2.44828 2.44828 0.00000 0.00000 0.00000
10.14520 3.09069 3.09069 3.09069 0.00000 0.00000 -0.00000
10.35656 3.09860 3.09860 3.09860 0.00000 0.00000 -0.00000
10.56791 2.83239 2.83239 2.83239 -0.00000 0.00000 0.00000
10.77927 3.18217 3.18217 3.18217 -0.00000 -0.00000 0.00000
10.99063 3.27590 3.27590 3.27590 -0.00000 0.00000 -0.00000
11.20199 3.45964 3.45964 3.45964 -0.00000 0.00000 -0.00000
11.41335 3.07450 3.07450 3.07450 0.00000 0.00000 -0.00000
11.62470 2.80216 2.80216 2.80216 0.00000 0.00000 -0.00000
11.83606 2.61656 2.61656 2.61656 0.00000 0.00000 -0.00000
12.04742 2.51394 2.51394 2.51394 -0.00000 -0.00000 -0.00000
12.25878 2.45695 2.45695 2.45695 -0.00000 -0.00000 -0.00000
12.47014 2.49538 2.49538 2.49538 -0.00000 -0.00000 0.00000
12.68150 2.53437 2.53437 2.53437 -0.00000 -0.00000 0.00000
12.89285 2.38275 2.38275 2.38275 -0.00000 -0.00000 0.00000
13.10421 2.41241 2.41241 2.41241 0.00000 -0.00000 0.00000
13.31557 2.30000 2.30000 2.30000 0.00000 0.00000 -0.00000
13.52693 2.25457 2.25457 2.25457 0.00000 0.00000 -0.00000
13.73829 2.35805 2.35805 2.35805 -0.00000 0.00000 -0.00000
13.94965 2.48896 2.48896 2.48896 -0.00000 0.00000 -0.00000
14.16100 2.99161 2.99161 2.99161 0.00000 0.00000 -0.00000
14.37236 2.92200 2.92200 2.92200 0.00000 0.00000 -0.00000
14.58372 2.51527 2.51527 2.51527 -0.00000 0.00000 0.00000
14.79508 2.30189 2.30189 2.30189 -0.00000 0.00000 0.00000
15.00644 2.43989 2.43989 2.43989 -0.00000 -0.00000 -0.00000
15.21780 2.59188 2.59188 2.59188 0.00000 0.00000 -0.00000
15.42915 2.69754 2.69754 2.69754 -0.00000 0.00000 -0.00000
15.64051 2.96902 2.96902 2.96902 -0.00000 0.00000 -0.00000
15.85187 2.88315 2.88315 2.88315 0.00000 -0.00000 -0.00000
16.06323 2.71766 2.71766 2.71766 0.00000 -0.00000 -0.00000
16.27459 3.14584 3.14584 3.14584 -0.00000 -0.00000 0.00000
16.48594 2.97736 2.97736 2.97736 0.00000 0.00000 -0.00000
16.69730 3.01949 3.01949 3.01949 0.00000 0.00000 -0.00000
16.90866 2.55603 2.55603 2.55603 0.00000 0.00000 0.00000
17.12002 2.32894 2.32894 2.32894 0.00000 -0.00000 -0.00000
17.33138 2.27056 2.27056 2.27056 0.00000 0.00000 0.00000
17.54274 2.09466 2.09466 2.09466 -0.00000 -0.00000 0.00000
17.75409 1.80930 1.80930 1.80930 -0.00000 -0.00000 0.00000
17.96545 1.30040 1.30040 1.30040 -0.00000 -0.00000 0.00000
18.17681 1.23676 1.23676 1.23676 -0.00000 -0.00000 0.00000
18.38817 1.10187 1.10187 1.10187 0.00000 -0.00000 0.00000
18.59953 1.15379 1.15379 1.15379 -0.00000 -0.00000 0.00000
18.81089 1.05553 1.05553 1.05553 0.00000 -0.00000 -0.00000
19.02224 1.03942 1.03942 1.03942 -0.00000 0.00000 -0.00000
19.23360 0.94403 0.94403 0.94403 -0.00000 0.00000 -0.00000
19.44496 1.03246 1.03246 1.03246 0.00000 0.00000 -0.00000
19.65632 1.05838 1.05838 1.05838 0.00000 0.00000 0.00000
19.86768 0.94083 0.94083 0.94083 0.00000 -0.00000 0.00000
20.07904 0.88802 0.88802 0.88802 0.00000 0.00000 0.00000
20.29039 0.72133 0.72133 0.72133 0.00000 0.00000 0.00000
20.50175 0.64488 0.64488 0.64488 -0.00000 0.00000 0.00000
20.71311 0.63511 0.63511 0.63511 0.00000 0.00000 0.00000
20.92447 0.64969 0.64969 0.64969 0.00000 0.00000 -0.00000
21.13583 0.61832 0.61832 0.61832 0.00000 0.00000 -0.00000
21.34719 0.63922 0.63922 0.63922 -0.00000 -0.00000 -0.00000
21.55854 0.62284 0.62284 0.62284 0.00000 -0.00000 -0.00000
21.76990 0.60882 0.60882 0.60882 0.00000 -0.00000 0.00000
21.98126 0.60065 0.60065 0.60065 0.00000 -0.00000 0.00000
22.19262 0.61135 0.61135 0.61135 -0.00000 0.00000 0.00000
22.40398 0.53296 0.53296 0.53296 0.00000 -0.00000 0.00000
22.61533 0.53828 0.53828 0.53828 0.00000 0.00000 -0.00000
22.82669 0.52002 0.52002 0.52002 -0.00000 0.00000 -0.00000
23.03805 0.46500 0.46500 0.46500 -0.00000 -0.00000 -0.00000
23.24941 0.55273 0.55273 0.55273 -0.00000 0.00000 0.00000
23.46077 0.57924 0.57924 0.57924 -0.00000 -0.00000 0.00000
23.67213 0.52394 0.52394 0.52394 -0.00000 -0.00000 -0.00000
23.88348 0.53195 0.53195 0.53195 -0.00000 -0.00000 -0.00000
24.09484 0.46091 0.46091 0.46091 -0.00000 -0.00000 -0.00000
24.30620 0.48033 0.48033 0.48033 -0.00000 0.00000 0.00000
24.51756 0.46495 0.46495 0.46495 0.00000 0.00000 0.00000
24.72892 0.44011 0.44011 0.44011 -0.00000 0.00000 -0.00000
24.94028 0.45023 0.45023 0.45023 -0.00000 -0.00000 0.00000
25.15163 0.45244 0.45244 0.45244 -0.00000 0.00000 -0.00000
25.36299 0.43772 0.43772 0.43772 -0.00000 -0.00000 0.00000
25.57435 0.44167 0.44167 0.44167 -0.00000 -0.00000 0.00000
25.78571 0.37178 0.37178 0.37178 -0.00000 -0.00000 0.00000
25.99707 0.34781 0.34781 0.34781 -0.00000 -0.00000 0.00000
26.20843 0.29579 0.29579 0.29579 0.00000 -0.00000 0.00000
26.41978 0.30185 0.30185 0.30185 0.00000 0.00000 0.00000
26.63114 0.34550 0.34550 0.34550 0.00000 -0.00000 -0.00000
26.84250 0.32040 0.32040 0.32040 -0.00000 -0.00000 0.00000
27.05386 0.34038 0.34038 0.34038 -0.00000 0.00000 0.00000
27.26522 0.29819 0.29819 0.29819 0.00000 0.00000 -0.00000
27.47657 0.27716 0.27716 0.27716 0.00000 0.00000 0.00000
27.68793 0.26273 0.26273 0.26273 -0.00000 -0.00000 0.00000
27.89929 0.25347 0.25347 0.25347 -0.00000 -0.00000 0.00000
28.11065 0.25915 0.25915 0.25915 -0.00000 -0.00000 0.00000
28.32201 0.25796 0.25796 0.25796 -0.00000 -0.00000 0.00000
28.53337 0.23344 0.23344 0.23344 -0.00000 -0.00000 0.00000
28.74472 0.21032 0.21032 0.21032 -0.00000 -0.00000 0.00000
28.95608 0.20328 0.20328 0.20328 -0.00000 -0.00000 0.00000
29.16744 0.20207 0.20207 0.20207 0.00000 0.00000 0.00000
29.37880 0.19585 0.19585 0.19585 0.00000 0.00000 0.00000
29.59016 0.18308 0.18308 0.18308 0.00000 0.00000 -0.00000
29.80152 0.17027 0.17027 0.17027 -0.00000 -0.00000 0.00000
30.01287 0.16930 0.16930 0.16930 0.00000 0.00000 0.00000
30.22423 0.18219 0.18219 0.18219 0.00000 0.00000 0.00000
30.43559 0.18852 0.18852 0.18852 0.00000 0.00000 0.00000
30.64695 0.16134 0.16134 0.16134 -0.00000 -0.00000 -0.00000
30.85831 0.14842 0.14842 0.14842 -0.00000 0.00000 0.00000
31.06967 0.13771 0.13771 0.13771 -0.00000 0.00000 -0.00000
31.28102 0.13851 0.13851 0.13851 0.00000 0.00000 0.00000
31.49238 0.14420 0.14420 0.14420 0.00000 0.00000 0.00000
31.70374 0.13639 0.13639 0.13639 0.00000 0.00000 0.00000
31.91510 0.12472 0.12472 0.12472 0.00000 0.00000 -0.00000
32.12646 0.11782 0.11782 0.11782 0.00000 0.00000 -0.00000
32.33782 0.10299 0.10299 0.10299 -0.00000 0.00000 0.00000
32.54917 0.09001 0.09001 0.09001 -0.00000 0.00000 0.00000
32.76053 0.08833 0.08833 0.08833 -0.00000 0.00000 0.00000
32.97189 0.08211 0.08211 0.08211 0.00000 0.00000 0.00000
33.18325 0.07385 0.07385 0.07385 -0.00000 -0.00000 0.00000
33.39461 0.06513 0.06513 0.06513 -0.00000 -0.00000 -0.00000
33.60596 0.05547 0.05547 0.05547 0.00000 -0.00000 -0.00000
33.81732 0.05133 0.05133 0.05133 -0.00000 -0.00000 -0.00000
34.02868 0.05529 0.05529 0.05529 -0.00000 -0.00000 -0.00000
34.24004 0.04716 0.04716 0.04716 0.00000 -0.00000 -0.00000
34.45140 0.04018 0.04018 0.04018 0.00000 -0.00000 -0.00000
34.66276 0.03692 0.03692 0.03692 0.00000 0.00000 -0.00000
34.87411 0.03781 0.03781 0.03781 -0.00000 0.00000 -0.00000
35.08547 0.03559 0.03559 0.03559 -0.00000 -0.00000 0.00000
35.29683 0.03643 0.03643 0.03643 -0.00000 -0.00000 0.00000
35.50819 0.03888 0.03888 0.03888 -0.00000 -0.00000 -0.00000
35.71955 0.04132 0.04132 0.04132 0.00000 0.00000 -0.00000
35.93091 0.03101 0.03101 0.03101 0.00000 0.00000 0.00000
36.14226 0.03095 0.03095 0.03095 0.00000 0.00000 0.00000
36.35362 0.03357 0.03357 0.03357 -0.00000 0.00000 0.00000
36.56498 0.03292 0.03292 0.03292 -0.00000 0.00000 0.00000
36.77634 0.03020 0.03020 0.03020 -0.00000 -0.00000 0.00000
36.98770 0.02892 0.02892 0.02892 -0.00000 -0.00000 0.00000
37.19906 0.02801 0.02801 0.02801 -0.00000 -0.00000 0.00000
37.41041 0.03314 0.03314 0.03314 -0.00000 -0.00000 0.00000
37.62177 0.02991 0.02991 0.02991 -0.00000 0.00000 0.00000
37.83313 0.02759 0.02759 0.02759 -0.00000 0.00000 -0.00000
38.04449 0.02493 0.02493 0.02493 0.00000 0.00000 0.00000
38.25585 0.02316 0.02316 0.02316 0.00000 0.00000 0.00000
38.46720 0.02120 0.02120 0.02120 0.00000 0.00000 -0.00000
38.67856 0.02156 0.02156 0.02156 -0.00000 0.00000 -0.00000
38.88992 0.02445 0.02445 0.02445 -0.00000 -0.00000 -0.00000
39.10128 0.02590 0.02590 0.02590 0.00000 -0.00000 -0.00000
39.31264 0.02539 0.02539 0.02539 0.00000 -0.00000 -0.00000
39.52400 0.02622 0.02622 0.02622 -0.00000 -0.00000 0.00000
39.73535 0.02728 0.02728 0.02728 -0.00000 0.00000 0.00000
39.94671 0.02957 0.02957 0.02957 -0.00000 0.00000 -0.00000
40.15807 0.03042 0.03042 0.03042 -0.00000 0.00000 -0.00000
40.36943 0.03272 0.03272 0.03272 0.00000 0.00000 -0.00000
40.58079 0.02427 0.02427 0.02427 -0.00000 0.00000 0.00000
40.79215 0.02480 0.02480 0.02480 0.00000 0.00000 0.00000
41.00350 0.02612 0.02612 0.02612 -0.00000 0.00000 -0.00000
41.21486 0.02554 0.02554 0.02554 0.00000 0.00000 -0.00000
41.42622 0.02553 0.02553 0.02553 0.00000 0.00000 -0.00000
41.63758 0.02914 0.02914 0.02914 0.00000 -0.00000 0.00000
41.84894 0.02635 0.02635 0.02635 -0.00000 -0.00000 0.00000
42.06030 0.02506 0.02506 0.02506 -0.00000 -0.00000 0.00000
42.27165 0.02620 0.02620 0.02620 0.00000 0.00000 -0.00000
42.48301 0.02679 0.02679 0.02679 0.00000 -0.00000 -0.00000
42.69437 0.02870 0.02870 0.02870 0.00000 0.00000 -0.00000
42.90573 0.02432 0.02432 0.02432 0.00000 0.00000 -0.00000
43.11709 0.02419 0.02419 0.02419 -0.00000 0.00000 0.00000
43.32845 0.02269 0.02269 0.02269 0.00000 0.00000 -0.00000
43.53980 0.02236 0.02236 0.02236 0.00000 0.00000 -0.00000
43.75116 0.02181 0.02181 0.02181 0.00000 0.00000 0.00000
43.96252 0.02293 0.02293 0.02293 -0.00000 -0.00000 -0.00000
44.17388 0.02110 0.02110 0.02110 0.00000 -0.00000 -0.00000
44.38524 0.01936 0.01936 0.01936 -0.00000 0.00000 -0.00000
44.59659 0.01923 0.01923 0.01923 0.00000 0.00000 -0.00000
44.80795 0.01904 0.01904 0.01904 0.00000 0.00000 -0.00000
45.01931 0.01721 0.01721 0.01721 0.00000 -0.00000 -0.00000
45.23067 0.01631 0.01631 0.01631 0.00000 -0.00000 0.00000
45.44203 0.01428 0.01428 0.01428 0.00000 0.00000 0.00000
45.65339 0.01363 0.01363 0.01363 0.00000 -0.00000 -0.00000
45.86474 0.01259 0.01259 0.01259 0.00000 -0.00000 0.00000
46.07610 0.01032 0.01032 0.01032 0.00000 -0.00000 0.00000
46.28746 0.00698 0.00698 0.00698 0.00000 -0.00000 -0.00000
46.49882 0.00548 0.00548 0.00548 0.00000 0.00000 -0.00000
46.71018 0.00394 0.00394 0.00394 0.00000 -0.00000 -0.00000
46.92154 0.00368 0.00368 0.00368 0.00000 -0.00000 -0.00000
47.13289 0.00253 0.00253 0.00253 0.00000 0.00000 -0.00000
47.34425 0.00166 0.00166 0.00166 0.00000 -0.00000 -0.00000
47.55561 0.00177 0.00177 0.00177 0.00000 -0.00000 0.00000
47.76697 0.00128 0.00128 0.00128 0.00000 -0.00000 -0.00000
47.97833 0.00099 0.00099 0.00099 0.00000 -0.00000 -0.00000
48.18969 0.00089 0.00089 0.00089 0.00000 -0.00000 -0.00000
48.40104 0.00083 0.00083 0.00083 0.00000 -0.00000 -0.00000
48.61240 0.00084 0.00084 0.00084 0.00000 -0.00000 -0.00000
48.82376 0.00060 0.00060 0.00060 0.00000 -0.00000 -0.00000
49.03512 0.00056 0.00056 0.00056 0.00000 -0.00000 -0.00000
49.24648 0.00059 0.00059 0.00059 0.00000 0.00000 -0.00000
49.45783 0.00059 0.00059 0.00059 0.00000 -0.00000 -0.00000
49.66919 0.00057 0.00057 0.00057 0.00000 -0.00000 -0.00000
49.88055 0.00057 0.00057 0.00057 0.00000 -0.00000 -0.00000
50.09191 0.00054 0.00054 0.00054 0.00000 -0.00000 -0.00000
50.30327 0.00049 0.00049 0.00049 0.00000 -0.00000 -0.00000
50.51463 0.00050 0.00050 0.00050 0.00000 -0.00000 -0.00000
50.72598 0.00047 0.00047 0.00047 0.00000 -0.00000 -0.00000
50.93734 0.00042 0.00042 0.00042 0.00000 -0.00000 -0.00000
51.14870 0.00040 0.00040 0.00040 0.00000 -0.00000 -0.00000
51.36006 0.00033 0.00033 0.00033 0.00000 0.00000 -0.00000
51.57142 0.00031 0.00031 0.00031 0.00000 0.00000 -0.00000
51.78278 0.00029 0.00029 0.00029 0.00000 -0.00000 -0.00000
51.99413 0.00026 0.00026 0.00026 0.00000 -0.00000 -0.00000
52.20549 0.00022 0.00022 0.00022 0.00000 -0.00000 -0.00000
52.41685 0.00019 0.00019 0.00019 0.00000 -0.00000 -0.00000
52.62821 0.00016 0.00016 0.00016 0.00000 -0.00000 -0.00000
52.83957 0.00014 0.00014 0.00014 0.00000 -0.00000 -0.00000
53.05093 0.00012 0.00012 0.00012 0.00000 -0.00000 -0.00000
53.26228 0.00012 0.00012 0.00012 0.00000 -0.00000 -0.00000
53.47364 0.00011 0.00011 0.00011 0.00000 -0.00000 -0.00000
53.68500 0.00011 0.00011 0.00011 0.00000 -0.00000 -0.00000
53.89636 0.00010 0.00010 0.00010 0.00000 -0.00000 -0.00000
54.10772 0.00010 0.00010 0.00010 0.00000 -0.00000 -0.00000
54.31908 0.00010 0.00010 0.00010 0.00000 -0.00000 -0.00000
54.53043 0.00009 0.00009 0.00009 0.00000 -0.00000 -0.00000
54.74179 0.00009 0.00009 0.00009 0.00000 -0.00000 -0.00000
54.95315 0.00009 0.00009 0.00009 0.00000 -0.00000 -0.00000
55.16451 0.00009 0.00009 0.00009 0.00000 -0.00000 -0.00000
55.37587 0.00008 0.00008 0.00008 0.00000 -0.00000 -0.00000
55.58722 0.00008 0.00008 0.00008 0.00000 -0.00000 -0.00000
55.79858 0.00008 0.00008 0.00008 0.00000 -0.00000 -0.00000
56.00994 0.00008 0.00008 0.00008 0.00000 -0.00000 -0.00000
56.22130 0.00007 0.00007 0.00007 0.00000 -0.00000 -0.00000
56.43266 0.00007 0.00007 0.00007 0.00000 -0.00000 -0.00000
56.64402 0.00007 0.00007 0.00007 0.00000 -0.00000 -0.00000
56.85537 0.00007 0.00007 0.00007 0.00000 -0.00000 -0.00000
57.06673 0.00007 0.00007 0.00007 0.00000 -0.00000 -0.00000
57.27809 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
57.48945 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
57.70081 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
57.91217 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
58.12352 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
58.33488 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
58.54624 0.00006 0.00006 0.00006 0.00000 -0.00000 -0.00000
58.75760 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
58.96896 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
59.18032 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
59.39167 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
59.60303 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
59.81439 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
60.02575 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
60.23711 0.00005 0.00005 0.00005 0.00000 -0.00000 -0.00000
60.44846 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
60.65982 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
60.87118 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
61.08254 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
61.29390 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
61.50526 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
61.71661 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
61.92797 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
62.13933 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
62.35069 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
62.56205 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
62.77341 0.00004 0.00004 0.00004 0.00000 -0.00000 -0.00000
62.98476 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000
63.19612 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 2.89424 2.89424 2.89424 0.00000 0.00000 -0.00000
0.21136 2.89518 2.89518 2.89518 0.00000 0.00000 -0.00000
0.42272 2.89804 2.89804 2.89804 0.00000 0.00000 -0.00000
0.63407 2.90285 2.90285 2.90285 0.00000 0.00000 -0.00000
0.84543 2.90967 2.90967 2.90967 0.00000 0.00000 -0.00000
1.05679 2.91857 2.91857 2.91857 0.00000 0.00000 -0.00000
1.26815 2.92968 2.92968 2.92968 0.00000 0.00000 -0.00000
1.47951 2.94315 2.94315 2.94315 0.00000 0.00000 -0.00000
1.69087 2.95917 2.95917 2.95917 0.00000 0.00000 -0.00000
1.90222 2.97801 2.97801 2.97801 0.00000 0.00000 -0.00000
2.11358 3.00001 3.00001 3.00001 0.00000 0.00000 -0.00000
2.32494 3.02564 3.02564 3.02564 0.00000 0.00000 -0.00000
2.53630 3.05554 3.05554 3.05554 0.00000 0.00000 -0.00000
2.74766 3.09069 3.09069 3.09069 0.00000 0.00000 -0.00000
2.95902 3.13266 3.13266 3.13266 0.00000 0.00000 -0.00000
3.17037 3.18458 3.18458 3.18458 0.00000 0.00000 -0.00000
3.38173 3.25258 3.25258 3.25258 0.00000 0.00000 -0.00000
3.59309 3.26694 3.26694 3.26694 0.00000 0.00000 -0.00000
3.80445 3.36156 3.36156 3.36156 0.00000 0.00000 -0.00000
4.01581 3.46906 3.46906 3.46906 0.00000 0.00000 -0.00000
4.22717 3.63699 3.63699 3.63699 0.00000 0.00000 -0.00000
4.43852 3.58776 3.58776 3.58776 -0.00000 -0.00000 -0.00000
4.64988 3.75296 3.75296 3.75296 0.00000 -0.00000 -0.00000
4.86124 3.69373 3.69373 3.69373 0.00000 0.00000 -0.00000
5.07260 3.86193 3.86193 3.86193 0.00000 0.00000 -0.00000
5.28396 3.92295 3.92295 3.92295 0.00000 0.00000 -0.00000
5.49531 2.91138 2.91138 2.91138 -0.00000 -0.00000 0.00000
5.70667 3.55578 3.55578 3.55578 -0.00000 -0.00000 0.00000
5.91803 2.45138 2.45138 2.45138 -0.00000 -0.00000 0.00000
6.12939 2.97528 2.97528 2.97528 -0.00000 -0.00000 -0.00000
6.34075 3.28731 3.28731 3.28731 -0.00000 -0.00000 0.00000
6.55211 3.49139 3.49139 3.49139 -0.00000 -0.00000 0.00000
6.76346 3.68179 3.68179 3.68179 -0.00000 -0.00000 0.00000
6.97482 3.75658 3.75658 3.75658 -0.00000 -0.00000 0.00000
7.18618 4.07844 4.07844 4.07844 -0.00000 -0.00000 0.00000
7.39754 3.22861 3.22861 3.22861 -0.00000 0.00000 -0.00000
7.60890 3.20153 3.20153 3.20153 0.00000 0.00000 -0.00000
7.82026 3.31708 3.31708 3.31708 0.00000 0.00000 -0.00000
8.03161 3.43275 3.43275 3.43275 0.00000 0.00000 -0.00000
8.24297 3.40503 3.40503 3.40503 0.00000 0.00000 -0.00000
8.45433 3.25369 3.25369 3.25369 0.00000 0.00000 -0.00000
8.66569 3.30003 3.30003 3.30003 0.00000 0.00000 -0.00000
8.87705 3.59428 3.59428 3.59428 0.00000 0.00000 -0.00000
9.08841 3.13205 3.13205 3.13205 -0.00000 0.00000 -0.00000
9.29976 3.05239 3.05239 3.05239 0.00000 0.00000 0.00000
9.51112 3.20791 3.20791 3.20791 0.00000 0.00000 0.00000
9.72248 3.32062 3.32062 3.32062 0.00000 0.00000 0.00000
9.93384 3.34089 3.34089 3.34089 0.00000 0.00000 -0.00000
10.14520 3.13647 3.13647 3.13647 -0.00000 -0.00000 0.00000
10.35656 2.47193 2.47193 2.47193 -0.00000 -0.00000 0.00000
10.56791 2.72326 2.72326 2.72326 -0.00000 -0.00000 0.00000
10.77927 2.59268 2.59268 2.59268 -0.00000 0.00000 -0.00000
10.99063 2.36426 2.36426 2.36426 0.00000 0.00000 -0.00000
11.20199 1.85725 1.85725 1.85725 0.00000 0.00000 -0.00000
11.41335 1.42693 1.42693 1.42693 0.00000 -0.00000 -0.00000
11.62470 1.46046 1.46046 1.46046 0.00000 0.00000 -0.00000
11.83606 1.35947 1.35947 1.35947 -0.00000 -0.00000 0.00000
12.04742 1.55639 1.55639 1.55639 -0.00000 -0.00000 0.00000
12.25878 1.43613 1.43613 1.43613 -0.00000 -0.00000 0.00000
12.47014 1.51180 1.51180 1.51180 0.00000 -0.00000 0.00000
12.68150 1.35562 1.35562 1.35562 0.00000 0.00000 0.00000
12.89285 1.37860 1.37860 1.37860 0.00000 0.00000 -0.00000
13.10421 1.29881 1.29881 1.29881 0.00000 0.00000 0.00000
13.31557 1.35763 1.35763 1.35763 0.00000 0.00000 -0.00000
13.52693 1.49343 1.49343 1.49343 -0.00000 0.00000 -0.00000
13.73829 1.55415 1.55415 1.55415 -0.00000 0.00000 -0.00000
13.94965 1.62997 1.62997 1.62997 0.00000 0.00000 -0.00000
14.16100 1.46572 1.46572 1.46572 0.00000 0.00000 0.00000
14.37236 0.90002 0.90002 0.90002 0.00000 -0.00000 0.00000
14.58372 0.78153 0.78153 0.78153 0.00000 -0.00000 0.00000
14.79508 0.96175 0.96175 0.96175 -0.00000 -0.00000 0.00000
15.00644 1.12882 1.12882 1.12882 0.00000 0.00000 -0.00000
15.21780 1.20996 1.20996 1.20996 0.00000 0.00000 -0.00000
15.42915 1.02055 1.02055 1.02055 0.00000 -0.00000 -0.00000
15.64051 0.89807 0.89807 0.89807 0.00000 -0.00000 0.00000
15.85187 0.55993 0.55993 0.55993 0.00000 -0.00000 0.00000
16.06323 0.57167 0.57167 0.57167 -0.00000 -0.00000 0.00000
16.27459 0.48366 0.48366 0.48366 0.00000 0.00000 0.00000
16.48594 0.05738 0.05738 0.05738 0.00000 0.00000 0.00000
16.69730 -0.32867 -0.32867 -0.32867 -0.00000 -0.00000 0.00000
16.90866 -0.62409 -0.62409 -0.62409 -0.00000 -0.00000 0.00000
17.12002 -0.58734 -0.58734 -0.58734 -0.00000 -0.00000 0.00000
17.33138 -0.48330 -0.48330 -0.48330 -0.00000 -0.00000 0.00000
17.54274 -0.88202 -0.88202 -0.88202 -0.00000 -0.00000 0.00000
17.75409 -0.93486 -0.93486 -0.93486 -0.00000 -0.00000 0.00000
17.96545 -0.85457 -0.85457 -0.85457 0.00000 0.00000 -0.00000
18.17681 -0.59111 -0.59111 -0.59111 0.00000 0.00000 -0.00000
18.38817 -0.51247 -0.51247 -0.51247 -0.00000 0.00000 -0.00000
18.59953 -0.37934 -0.37934 -0.37934 0.00000 -0.00000 -0.00000
18.81089 -0.30414 -0.30414 -0.30414 0.00000 0.00000 -0.00000
19.02224 -0.30944 -0.30944 -0.30944 0.00000 0.00000 -0.00000
19.23360 -0.22792 -0.22792 -0.22792 0.00000 -0.00000 0.00000
19.44496 -0.13005 -0.13005 -0.13005 0.00000 -0.00000 0.00000
19.65632 -0.22844 -0.22844 -0.22844 0.00000 -0.00000 0.00000
19.86768 -0.26462 -0.26462 -0.26462 0.00000 -0.00000 0.00000
20.07904 -0.26647 -0.26647 -0.26647 0.00000 0.00000 -0.00000
20.29039 -0.27341 -0.27341 -0.27341 0.00000 -0.00000 -0.00000
20.50175 -0.14298 -0.14298 -0.14298 0.00000 0.00000 0.00000
20.71311 -0.03987 -0.03987 -0.03987 0.00000 -0.00000 -0.00000
20.92447 -0.00241 -0.00241 -0.00241 0.00000 0.00000 -0.00000
21.13583 0.02494 0.02494 0.02494 -0.00000 -0.00000 -0.00000
21.34719 0.07268 0.07268 0.07268 -0.00000 -0.00000 -0.00000
21.55854 0.05393 0.05393 0.05393 -0.00000 0.00000 0.00000
21.76990 0.08836 0.08836 0.08836 -0.00000 0.00000 0.00000
21.98126 0.11309 0.11309 0.11309 -0.00000 0.00000 -0.00000
22.19262 0.09322 0.09322 0.09322 -0.00000 0.00000 -0.00000
22.40398 0.11053 0.11053 0.11053 -0.00000 0.00000 -0.00000
22.61533 0.16154 0.16154 0.16154 -0.00000 0.00000 -0.00000
22.82669 0.14925 0.14925 0.14925 -0.00000 -0.00000 -0.00000
23.03805 0.22732 0.22732 0.22732 -0.00000 -0.00000 0.00000
23.24941 0.27414 0.27414 0.27414 -0.00000 0.00000 0.00000
23.46077 0.21622 0.21622 0.21622 -0.00000 -0.00000 -0.00000
23.67213 0.19368 0.19368 0.19368 -0.00000 -0.00000 -0.00000
23.88348 0.20310 0.20310 0.20310 -0.00000 -0.00000 0.00000
24.09484 0.21819 0.21819 0.21819 -0.00000 0.00000 0.00000
24.30620 0.22487 0.22487 0.22487 -0.00000 0.00000 0.00000
24.51756 0.23940 0.23940 0.23940 0.00000 -0.00000 0.00000
24.72892 0.24616 0.24616 0.24616 -0.00000 -0.00000 0.00000
24.94028 0.25593 0.25593 0.25593 -0.00000 -0.00000 0.00000
25.15163 0.26508 0.26508 0.26508 0.00000 0.00000 0.00000
25.36299 0.24984 0.24984 0.24984 -0.00000 -0.00000 0.00000
25.57435 0.24171 0.24171 0.24171 -0.00000 -0.00000 0.00000
25.78571 0.21713 0.21713 0.21713 0.00000 0.00000 0.00000
25.99707 0.24708 0.24708 0.24708 0.00000 0.00000 0.00000
26.20843 0.27177 0.27177 0.27177 0.00000 0.00000 0.00000
26.41978 0.32721 0.32721 0.32721 0.00000 0.00000 -0.00000
26.63114 0.34630 0.34630 0.34630 -0.00000 -0.00000 0.00000
26.84250 0.32845 0.32845 0.32845 -0.00000 0.00000 0.00000
27.05386 0.31363 0.31363 0.31363 0.00000 0.00000 -0.00000
27.26522 0.30429 0.30429 0.30429 -0.00000 -0.00000 0.00000
27.47657 0.33438 0.33438 0.33438 -0.00000 -0.00000 0.00000
27.68793 0.33245 0.33245 0.33245 -0.00000 -0.00000 0.00000
27.89929 0.35510 0.35510 0.35510 -0.00000 -0.00000 0.00000
28.11065 0.37609 0.37609 0.37609 -0.00000 0.00000 -0.00000
28.32201 0.35372 0.35372 0.35372 0.00000 0.00000 0.00000
28.53337 0.36395 0.36395 0.36395 0.00000 -0.00000 -0.00000
28.74472 0.36978 0.36978 0.36978 0.00000 0.00000 0.00000
28.95608 0.40493 0.40493 0.40493 0.00000 0.00000 -0.00000
29.16744 0.40163 0.40163 0.40163 0.00000 0.00000 -0.00000
29.37880 0.41325 0.41325 0.41325 0.00000 0.00000 -0.00000
29.59016 0.41498 0.41498 0.41498 0.00000 0.00000 -0.00000
29.80152 0.42922 0.42922 0.42922 0.00000 0.00000 0.00000
30.01287 0.45679 0.45679 0.45679 0.00000 0.00000 -0.00000
30.22423 0.45918 0.45918 0.45918 0.00000 -0.00000 0.00000
30.43559 0.44372 0.44372 0.44372 -0.00000 -0.00000 -0.00000
30.64695 0.44189 0.44189 0.44189 -0.00000 -0.00000 -0.00000
30.85831 0.45374 0.45374 0.45374 0.00000 -0.00000 0.00000
31.06967 0.46721 0.46721 0.46721 0.00000 0.00000 0.00000
31.28102 0.48349 0.48349 0.48349 0.00000 0.00000 0.00000
31.49238 0.48450 0.48450 0.48450 0.00000 0.00000 -0.00000
31.70374 0.48275 0.48275 0.48275 -0.00000 -0.00000 -0.00000
31.91510 0.48327 0.48327 0.48327 -0.00000 0.00000 -0.00000
32.12646 0.49071 0.49071 0.49071 -0.00000 0.00000 -0.00000
32.33782 0.49273 0.49273 0.49273 -0.00000 -0.00000 0.00000
32.54917 0.50516 0.50516 0.50516 0.00000 0.00000 -0.00000
32.76053 0.51587 0.51587 0.51587 0.00000 -0.00000 -0.00000
32.97189 0.52051 0.52051 0.52051 0.00000 -0.00000 -0.00000
33.18325 0.52685 0.52685 0.52685 0.00000 -0.00000 -0.00000
33.39461 0.53513 0.53513 0.53513 -0.00000 -0.00000 -0.00000
33.60596 0.54668 0.54668 0.54668 0.00000 -0.00000 0.00000
33.81732 0.56208 0.56208 0.56208 -0.00000 -0.00000 0.00000
34.02868 0.57147 0.57147 0.57147 0.00000 -0.00000 0.00000
34.24004 0.57445 0.57445 0.57445 0.00000 -0.00000 0.00000
34.45140 0.58621 0.58621 0.58621 -0.00000 0.00000 -0.00000
34.66276 0.59760 0.59760 0.59760 -0.00000 0.00000 0.00000
34.87411 0.60795 0.60795 0.60795 -0.00000 -0.00000 0.00000
35.08547 0.61553 0.61553 0.61553 -0.00000 -0.00000 0.00000
35.29683 0.62541 0.62541 0.62541 0.00000 0.00000 0.00000
35.50819 0.63273 0.63273 0.63273 0.00000 0.00000 -0.00000
35.71955 0.63238 0.63238 0.63238 0.00000 0.00000 0.00000
35.93091 0.63766 0.63766 0.63766 -0.00000 -0.00000 0.00000
36.14226 0.64990 0.64990 0.64990 -0.00000 -0.00000 0.00000
36.35362 0.65522 0.65522 0.65522 -0.00000 -0.00000 0.00000
36.56498 0.65887 0.65887 0.65887 0.00000 -0.00000 0.00000
36.77634 0.66400 0.66400 0.66400 0.00000 -0.00000 0.00000
36.98770 0.67056 0.67056 0.67056 0.00000 0.00000 0.00000
37.19906 0.67902 0.67902 0.67902 0.00000 -0.00000 0.00000
37.41041 0.68172 0.68172 0.68172 0.00000 0.00000 -0.00000
37.62177 0.68316 0.68316 0.68316 0.00000 0.00000 -0.00000
37.83313 0.68784 0.68784 0.68784 0.00000 0.00000 -0.00000
38.04449 0.69302 0.69302 0.69302 0.00000 -0.00000 -0.00000
38.25585 0.69898 0.69898 0.69898 0.00000 -0.00000 -0.00000
38.46720 0.70463 0.70463 0.70463 0.00000 -0.00000 -0.00000
38.67856 0.71244 0.71244 0.71244 0.00000 -0.00000 -0.00000
38.88992 0.71873 0.71873 0.71873 0.00000 -0.00000 -0.00000
39.10128 0.72078 0.72078 0.72078 0.00000 -0.00000 0.00000
39.31264 0.72487 0.72487 0.72487 -0.00000 -0.00000 0.00000
39.52400 0.72968 0.72968 0.72968 0.00000 0.00000 -0.00000
39.73535 0.73238 0.73238 0.73238 0.00000 0.00000 0.00000
39.94671 0.73634 0.73634 0.73634 0.00000 -0.00000 -0.00000
40.15807 0.73566 0.73566 0.73566 0.00000 0.00000 0.00000
40.36943 0.73628 0.73628 0.73628 0.00000 0.00000 0.00000
40.58079 0.73707 0.73707 0.73707 0.00000 -0.00000 0.00000
40.79215 0.74641 0.74641 0.74641 0.00000 -0.00000 0.00000
41.00350 0.74649 0.74649 0.74649 0.00000 -0.00000 -0.00000
41.21486 0.75142 0.75142 0.75142 0.00000 0.00000 0.00000
41.42622 0.75336 0.75336 0.75336 0.00000 -0.00000 0.00000
41.63758 0.75716 0.75716 0.75716 -0.00000 -0.00000 0.00000
41.84894 0.75502 0.75502 0.75502 -0.00000 -0.00000 0.00000
42.06030 0.76087 0.76087 0.76087 0.00000 0.00000 -0.00000
42.27165 0.76273 0.76273 0.76273 0.00000 -0.00000 -0.00000
42.48301 0.76634 0.76634 0.76634 -0.00000 -0.00000 -0.00000
42.69437 0.76444 0.76444 0.76444 0.00000 0.00000 -0.00000
42.90573 0.76585 0.76585 0.76585 -0.00000 -0.00000 0.00000
43.11709 0.76909 0.76909 0.76909 0.00000 -0.00000 0.00000
43.32845 0.77033 0.77033 0.77033 0.00000 -0.00000 -0.00000
43.53980 0.77403 0.77403 0.77403 0.00000 -0.00000 0.00000
43.75116 0.77612 0.77612 0.77612 -0.00000 -0.00000 0.00000
43.96252 0.77663 0.77663 0.77663 0.00000 -0.00000 -0.00000
44.17388 0.77777 0.77777 0.77777 0.00000 0.00000 -0.00000
44.38524 0.78038 0.78038 0.78038 0.00000 -0.00000 0.00000
44.59659 0.78176 0.78176 0.78176 0.00000 -0.00000 0.00000
44.80795 0.78320 0.78320 0.78320 0.00000 -0.00000 0.00000
45.01931 0.78448 0.78448 0.78448 -0.00000 -0.00000 0.00000
45.23067 0.78589 0.78589 0.78589 0.00000 -0.00000 0.00000
45.44203 0.78830 0.78830 0.78830 0.00000 -0.00000 0.00000
45.65339 0.78967 0.78967 0.78967 0.00000 -0.00000 0.00000
45.86474 0.79078 0.79078 0.79078 0.00000 -0.00000 0.00000
46.07610 0.79214 0.79214 0.79214 0.00000 -0.00000 0.00000
46.28746 0.79409 0.79409 0.79409 -0.00000 -0.00000 0.00000
46.49882 0.79809 0.79809 0.79809 -0.00000 -0.00000 0.00000
46.71018 0.80121 0.80121 0.80121 -0.00000 -0.00000 0.00000
46.92154 0.80432 0.80432 0.80432 -0.00000 -0.00000 0.00000
47.13289 0.80682 0.80682 0.80682 -0.00000 -0.00000 0.00000
47.34425 0.81013 0.81013 0.81013 -0.00000 -0.00000 0.00000
47.55561 0.81294 0.81294 0.81294 0.00000 -0.00000 0.00000
47.76697 0.81540 0.81540 0.81540 0.00000 -0.00000 0.00000
47.97833 0.81806 0.81806 0.81806 0.00000 -0.00000 0.00000
48.18969 0.82052 0.82052 0.82052 0.00000 -0.00000 0.00000
48.40104 0.82291 0.82291 0.82291 0.00000 -0.00000 0.00000
48.61240 0.82499 0.82499 0.82499 0.00000 -0.00000 0.00000
48.82376 0.82717 0.82717 0.82717 -0.00000 -0.00000 0.00000
49.03512 0.82937 0.82937 0.82937 0.00000 -0.00000 0.00000
49.24648 0.83137 0.83137 0.83137 0.00000 -0.00000 0.00000
49.45783 0.83336 0.83336 0.83336 -0.00000 -0.00000 0.00000
49.66919 0.83523 0.83523 0.83523 0.00000 -0.00000 0.00000
49.88055 0.83705 0.83705 0.83705 0.00000 -0.00000 0.00000
50.09191 0.83883 0.83883 0.83883 0.00000 -0.00000 0.00000
50.30327 0.84061 0.84061 0.84061 0.00000 -0.00000 0.00000
50.51463 0.84230 0.84230 0.84230 0.00000 -0.00000 0.00000
50.72598 0.84395 0.84395 0.84395 0.00000 -0.00000 0.00000
50.93734 0.84560 0.84560 0.84560 0.00000 -0.00000 0.00000
51.14870 0.84719 0.84719 0.84719 0.00000 -0.00000 0.00000
51.36006 0.84880 0.84880 0.84880 0.00000 -0.00000 0.00000
51.57142 0.85033 0.85033 0.85033 0.00000 -0.00000 0.00000
51.78278 0.85185 0.85185 0.85185 0.00000 -0.00000 0.00000
51.99413 0.85335 0.85335 0.85335 0.00000 -0.00000 0.00000
52.20549 0.85481 0.85481 0.85481 0.00000 -0.00000 0.00000
52.41685 0.85628 0.85628 0.85628 0.00000 -0.00000 0.00000
52.62821 0.85770 0.85770 0.85770 0.00000 -0.00000 0.00000
52.83957 0.85910 0.85910 0.85910 0.00000 -0.00000 0.00000
53.05093 0.86049 0.86049 0.86049 0.00000 -0.00000 0.00000
53.26228 0.86185 0.86185 0.86185 0.00000 -0.00000 0.00000
53.47364 0.86318 0.86318 0.86318 0.00000 -0.00000 0.00000
53.68500 0.86449 0.86449 0.86449 0.00000 -0.00000 0.00000
53.89636 0.86577 0.86577 0.86577 0.00000 -0.00000 0.00000
54.10772 0.86703 0.86703 0.86703 0.00000 -0.00000 0.00000
54.31908 0.86827 0.86827 0.86827 0.00000 -0.00000 0.00000
54.53043 0.86949 0.86949 0.86949 0.00000 -0.00000 0.00000
54.74179 0.87069 0.87069 0.87069 0.00000 -0.00000 0.00000
54.95315 0.87188 0.87188 0.87188 0.00000 -0.00000 0.00000
55.16451 0.87304 0.87304 0.87304 0.00000 -0.00000 0.00000
55.37587 0.87418 0.87418 0.87418 0.00000 -0.00000 0.00000
55.58722 0.87531 0.87531 0.87531 0.00000 -0.00000 0.00000
55.79858 0.87642 0.87642 0.87642 0.00000 -0.00000 0.00000
56.00994 0.87751 0.87751 0.87751 0.00000 -0.00000 0.00000
56.22130 0.87859 0.87859 0.87859 0.00000 -0.00000 0.00000
56.43266 0.87965 0.87965 0.87965 0.00000 -0.00000 0.00000
56.64402 0.88070 0.88070 0.88070 0.00000 -0.00000 0.00000
56.85537 0.88173 0.88173 0.88173 0.00000 -0.00000 0.00000
57.06673 0.88275 0.88275 0.88275 0.00000 -0.00000 0.00000
57.27809 0.88375 0.88375 0.88375 0.00000 -0.00000 0.00000
57.48945 0.88473 0.88473 0.88473 0.00000 -0.00000 0.00000
57.70081 0.88571 0.88571 0.88571 0.00000 -0.00000 0.00000
57.91217 0.88667 0.88667 0.88667 0.00000 -0.00000 0.00000
58.12352 0.88762 0.88762 0.88762 0.00000 -0.00000 0.00000
58.33488 0.88855 0.88855 0.88855 0.00000 -0.00000 0.00000
58.54624 0.88947 0.88947 0.88947 0.00000 -0.00000 0.00000
58.75760 0.89038 0.89038 0.89038 0.00000 -0.00000 0.00000
58.96896 0.89128 0.89128 0.89128 0.00000 -0.00000 0.00000
59.18032 0.89216 0.89216 0.89216 0.00000 -0.00000 0.00000
59.39167 0.89304 0.89304 0.89304 0.00000 -0.00000 0.00000
59.60303 0.89390 0.89390 0.89390 0.00000 -0.00000 0.00000
59.81439 0.89475 0.89475 0.89475 0.00000 -0.00000 0.00000
60.02575 0.89559 0.89559 0.89559 0.00000 -0.00000 0.00000
60.23711 0.89642 0.89642 0.89642 0.00000 -0.00000 0.00000
60.44846 0.89724 0.89724 0.89724 0.00000 -0.00000 0.00000
60.65982 0.89805 0.89805 0.89805 0.00000 -0.00000 0.00000
60.87118 0.89884 0.89884 0.89884 0.00000 -0.00000 0.00000
61.08254 0.89963 0.89963 0.89963 0.00000 -0.00000 0.00000
61.29390 0.90041 0.90041 0.90041 0.00000 -0.00000 0.00000
61.50526 0.90118 0.90118 0.90118 0.00000 -0.00000 0.00000
61.71661 0.90194 0.90194 0.90194 0.00000 -0.00000 0.00000
61.92797 0.90269 0.90269 0.90269 0.00000 -0.00000 0.00000
62.13933 0.90343 0.90343 0.90343 0.00000 -0.00000 0.00000
62.35069 0.90416 0.90416 0.90416 0.00000 -0.00000 0.00000
62.56205 0.90488 0.90488 0.90488 0.00000 -0.00000 0.00000
62.77341 0.90560 0.90560 0.90560 0.00000 -0.00000 0.00000
62.98476 0.90630 0.90630 0.90630 0.00000 -0.00000 0.00000
63.19612 0.90700 0.90700 0.90700 0.00000 -0.00000 0.00000
The outermost node in the dielectric function lies at epsilon= 20.9
--------------------------------------------------------------------------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 2.250 4.733 0.017 7.000
2 2.250 4.733 0.017 7.000
3 0.657 0.558 9.982 11.198
4 0.178 0.146 9.410 9.734
5 1.589 3.588 0.000 5.178
6 1.589 3.588 0.000 5.178
7 1.589 3.588 0.000 5.178
8 1.589 3.588 0.000 5.178
9 1.589 3.588 0.000 5.178
10 1.589 3.588 0.000 5.178
--------------------------------------------------
tot 14.871 31.701 19.426 65.998
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 0.000
2 0.000 -0.000 -0.000 0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.000 0.000 0.000 0.000
total amount of memory used by VASP MPI-rank0 60601. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 4969. kBytes
fftplans : 427. kBytes
grid : 720. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 1031. kBytes
wavefun : 12900. kBytes
fock_wrk : 10363. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6005.090
User time (sec): 5990.841
System time (sec): 14.248
Elapsed time (sec): 6041.053
Maximum memory used (kb): 195972.
Average memory used (kb): N/A
Minor page faults: 23602
Major page faults: 45
Voluntary context switches: 268919