Stage_1/DOS OUTCAR.out output for 1025: Optical_PFA2PTFE6_geofrom1012
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.25 20:35:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical_PFA2PTFE6_geofrom1012
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 606
ICHARG = 11
LOPTICS = .TRUE.
CSHIFT = 0.1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.73 0.32
NEDOS = 3000
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.46 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06
0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06
1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06
1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Optical_PFA2PTFE6_geofrom1012
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 0.375 0.563 0.853- 20 1.36 19 1.37 2 1.58 5 1.69
2 0.246 0.665 0.912- 57 1.09 21 1.36 55 1.44 1 1.58
3 0.311 0.704 0.171- 23 1.35 24 1.36 55 1.36 22 1.37
4 0.271 0.454 0.584- 26 1.36 25 1.37 5 1.56 8 1.58
5 0.391 0.447 0.707- 27 1.36 56 1.41 4 1.56 1 1.69
6 0.491 0.189 0.705- 28 1.35 30 1.35 29 1.35 56 1.39
7 0.095 0.287 0.757- 31 1.35 32 1.37 10 1.58 8 1.59
8 0.139 0.339 0.594- 34 1.35 33 1.36 4 1.58 7 1.59
9 0.878 0.399 0.943- 36 1.36 35 1.37 12 1.60 10 1.64
10 0.932 0.277 0.820- 38 1.34 37 1.37 7 1.58 9 1.64
11 0.818 0.684 0.816- 39 1.36 40 1.36 12 1.57 14 1.58
12 0.784 0.546 0.916- 42 1.35 41 1.37 11 1.57 9 1.60
13 0.721 0.726 0.529- 44 1.35 43 1.36 16 1.55 14 1.57
14 0.823 0.648 0.645- 46 1.36 45 1.36 13 1.57 11 1.58
15 0.924 0.906 0.407- 48 1.36 47 1.37 18 1.54 16 1.55
16 0.770 0.882 0.479- 50 1.36 49 1.37 13 1.55 15 1.55
17 0.835 0.088 0.189- 58 1.09 52 1.36 51 1.37 18 1.53
18 0.933 0.054 0.322- 54 1.37 53 1.38 17 1.53 15 1.54
19 0.409 0.478 0.974- 1 1.37
20 0.479 0.669 0.828- 1 1.36
21 0.213 0.766 0.805- 2 1.36
22 0.208 0.596 0.200- 3 1.37
23 0.287 0.818 0.264- 3 1.35
24 0.447 0.648 0.203- 3 1.36
25 0.336 0.425 0.451- 4 1.37
26 0.222 0.596 0.576- 4 1.36
27 0.516 0.490 0.636- 5 1.36
28 0.560 0.222 0.577- 6 1.35
29 0.406 0.069 0.680- 6 1.35
30 0.591 0.149 0.809- 6 1.35
31 0.152 0.150 0.775- 7 1.35
32 0.165 0.383 0.853- 7 1.37
33 0.186 0.216 0.522- 8 1.36
34 0.025 0.399 0.519- 8 1.35
35 0.774 0.321 0.021- 9 1.37
36 0.989 0.430 0.039- 9 1.36
37 0.932 0.149 0.901- 10 1.37
38 0.835 0.257 0.710- 10 1.34
39 0.717 0.791 0.846- 11 1.36
40 0.951 0.739 0.861- 11 1.36
41 0.768 0.604 0.055- 12 1.37
42 0.653 0.488 0.872- 12 1.35
43 0.715 0.635 0.410- 13 1.36
44 0.581 0.746 0.580- 13 1.35
45 0.795 0.501 0.632- 14 1.36
46 0.965 0.670 0.600- 14 1.36
47 0.030 0.916 0.515- 15 1.37
48 0.958 0.791 0.316- 15 1.36
49 0.760 0.973 0.600- 16 1.37
50 0.665 0.923 0.378- 16 1.36
51 0.813 0.964 0.105- 17 1.37
52 0.701 0.147 0.226- 17 1.36
53 0.075 0.065 0.270- 18 1.38
54 0.910 0.165 0.423- 18 1.37
55 0.303 0.755 0.029- 3 1.36 2 1.44
56 0.407 0.303 0.764- 6 1.39 5 1.41
57 0.147 0.606 0.951- 2 1.09
58 0.896 0.170 0.126- 17 1.09
LATTYP: Found a simple cubic cell.
ALAT = 9.0396103300
Lattice vectors:
A1 = ( 9.0396103300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.0396103300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 9.0396103300)
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
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
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
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 738.6677
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
position of ions in fractional coordinates (direct lattice)
0.375067750 0.563257070 0.853110120
0.245526780 0.664590140 0.911926760
0.310764760 0.703562720 0.171132510
0.270966650 0.454159030 0.584078990
0.391120200 0.447262370 0.707050850
0.491346670 0.188795140 0.705216510
0.095193420 0.287488700 0.757123540
0.139213390 0.338977300 0.594361770
0.877719560 0.398737750 0.942697620
0.931952980 0.276589250 0.819836190
0.818071090 0.684075180 0.816297060
0.783824760 0.545896710 0.916090850
0.720790090 0.726448340 0.529390550
0.823423570 0.647843470 0.645250920
0.924401230 0.906458900 0.407206540
0.769942510 0.882482450 0.478607280
0.834701100 0.088146380 0.188924570
0.933020620 0.054285860 0.322364990
0.409416320 0.477973990 0.974024130
0.479091860 0.668934280 0.828323820
0.213370380 0.765945220 0.805457520
0.208358120 0.596210500 0.199521250
0.286945820 0.817763540 0.263671900
0.446909780 0.648322190 0.202916150
0.336252040 0.424575820 0.451007640
0.221976960 0.595876850 0.575842740
0.516347110 0.489768310 0.636147500
0.559919210 0.222219870 0.577383890
0.406169350 0.068702110 0.679546840
0.591355440 0.148812780 0.808757360
0.152394350 0.150459170 0.774586110
0.164717910 0.382683790 0.853238140
0.185640990 0.216147930 0.521550260
0.025352080 0.399124160 0.518619770
0.774098880 0.321270990 0.021439780
0.989198750 0.430039720 0.039254730
0.932428940 0.148649390 0.900941320
0.835017720 0.256881360 0.709832360
0.716641430 0.790515540 0.845584410
0.950824270 0.738569720 0.860786350
0.767892350 0.603562180 0.055300330
0.653336670 0.487585360 0.871753580
0.715131510 0.634816240 0.409602410
0.581182860 0.745853170 0.579760660
0.794795740 0.500806090 0.632271530
0.965077140 0.669972360 0.600328120
0.029789510 0.916365670 0.515350380
0.958343950 0.791428820 0.316150940
0.759966210 0.972592480 0.599959430
0.664682310 0.923113240 0.378346590
0.813150750 0.963896890 0.104874390
0.700708630 0.146767770 0.225848260
0.075409440 0.065418120 0.269879730
0.909993950 0.164965190 0.422782530
0.303100010 0.754780590 0.029346310
0.407266040 0.302820840 0.763721380
0.147058550 0.606097840 0.951240010
0.896258290 0.169630650 0.125754940
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
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.036874746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.036874746 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.036874746 0.000000000 0.000000000 0.333333333
Length of vectors
0.036874746 0.036874746 0.036874746
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.333333 0.000000 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
0.333333 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.036875 0.000000 0.000000 2.000000
0.000000 0.036875 0.000000 2.000000
0.000000 0.000000 0.036875 2.000000
0.036875 0.036875 0.000000 2.000000
0.000000 0.036875 0.036875 2.000000
0.036875 0.000000 0.036875 2.000000
-0.036875 0.036875 0.000000 2.000000
-0.036875 0.000000 0.036875 2.000000
0.000000 -0.036875 0.036875 2.000000
0.036875 0.036875 0.036875 2.000000
-0.036875 0.036875 0.036875 2.000000
-0.036875 -0.036875 0.036875 2.000000
0.036875 -0.036875 0.036875 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 606
number of dos NEDOS = 3000 number of ions NIONS = 58
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 4255 max aug-charges IRDMAX= 3993
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 18 36 2 2
NGX,Y,Z is equivalent to a cutoff of 11.03, 11.03, 11.03 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.07, 22.07, 22.07 a.u.
SYSTEM = Optical_PFA2PTFE6_geofrom1012
POSCAR = Optical_PFA2PTFE6_geofrom1012
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 11 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 14.74 14.74 14.74*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00025 -0.00025 -0.00025 -0.00025
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.187E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 19.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 338.0000 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 = 38 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 = 0.41E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.74 85.94
Fermi-wavevector in a.u.,A,eV,Ry = 1.261529 2.383945 21.653077 1.591456
Thomas-Fermi vector in A = 2.394984
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(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
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
no mixing
using additional bands 437
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.03687475 0.00000000 0.00000000 0.074
0.00000000 0.03687475 0.00000000 0.074
0.00000000 0.00000000 0.03687475 0.074
0.03687475 0.03687475 0.00000000 0.074
0.00000000 0.03687475 0.03687475 0.074
0.03687475 0.00000000 0.03687475 0.074
-0.03687475 0.03687475 0.00000000 0.074
-0.03687475 0.00000000 0.03687475 0.074
0.00000000 -0.03687475 0.03687475 0.074
0.03687475 0.03687475 0.03687475 0.074
-0.03687475 0.03687475 0.03687475 0.074
-0.03687475 -0.03687475 0.03687475 0.074
0.03687475 -0.03687475 0.03687475 0.074
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.33333333 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
0.33333333 -0.33333333 0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.37506775 0.56325707 0.85311012
0.24552678 0.66459014 0.91192676
0.31076476 0.70356272 0.17113251
0.27096665 0.45415903 0.58407899
0.39112020 0.44726237 0.70705085
0.49134667 0.18879514 0.70521651
0.09519342 0.28748870 0.75712354
0.13921339 0.33897730 0.59436177
0.87771956 0.39873775 0.94269762
0.93195298 0.27658925 0.81983619
0.81807109 0.68407518 0.81629706
0.78382476 0.54589671 0.91609085
0.72079009 0.72644834 0.52939055
0.82342357 0.64784347 0.64525092
0.92440123 0.90645890 0.40720654
0.76994251 0.88248245 0.47860728
0.83470110 0.08814638 0.18892457
0.93302062 0.05428586 0.32236499
0.40941632 0.47797399 0.97402413
0.47909186 0.66893428 0.82832382
0.21337038 0.76594522 0.80545752
0.20835812 0.59621050 0.19952125
0.28694582 0.81776354 0.26367190
0.44690978 0.64832219 0.20291615
0.33625204 0.42457582 0.45100764
0.22197696 0.59587685 0.57584274
0.51634711 0.48976831 0.63614750
0.55991921 0.22221987 0.57738389
0.40616935 0.06870211 0.67954684
0.59135544 0.14881278 0.80875736
0.15239435 0.15045917 0.77458611
0.16471791 0.38268379 0.85323814
0.18564099 0.21614793 0.52155026
0.02535208 0.39912416 0.51861977
0.77409888 0.32127099 0.02143978
0.98919875 0.43003972 0.03925473
0.93242894 0.14864939 0.90094132
0.83501772 0.25688136 0.70983236
0.71664143 0.79051554 0.84558441
0.95082427 0.73856972 0.86078635
0.76789235 0.60356218 0.05530033
0.65333667 0.48758536 0.87175358
0.71513151 0.63481624 0.40960241
0.58118286 0.74585317 0.57976066
0.79479574 0.50080609 0.63227153
0.96507714 0.66997236 0.60032812
0.02978951 0.91636567 0.51535038
0.95834395 0.79142882 0.31615094
0.75996621 0.97259248 0.59995943
0.66468231 0.92311324 0.37834659
0.81315075 0.96389689 0.10487439
0.70070863 0.14676777 0.22584826
0.07540944 0.06541812 0.26987973
0.90999395 0.16496519 0.42278253
0.30310001 0.75478059 0.02934631
0.40726604 0.30282084 0.76372138
0.14705855 0.60609784 0.95124001
0.89625829 0.16963065 0.12575494
position of ions in cartesian coordinates (Angst):
3.39046631 5.09162443 7.71178305
2.21946642 6.00763589 8.24346256
2.80919233 6.35993283 1.54697121
2.44943293 4.10542066 5.27984647
3.53557420 4.04307754 6.39146417
4.44158243 1.70663450 6.37488245
0.86051142 2.59878582 6.84410177
1.25843480 3.06422270 5.37279880
7.93424280 3.60443388 8.52161914
8.42449179 2.50025904 7.41099969
7.39504388 6.18377306 7.37900734
7.08547040 4.93469354 8.28110431
6.51566154 6.56680992 4.78548428
7.44342821 5.85625252 5.83281688
8.35622691 8.19403524 3.68098845
6.95998027 7.97729747 4.32642331
7.54537269 0.79680893 1.70780449
8.43414283 0.49072302 2.91405389
3.70096400 4.32069862 8.80479859
4.33080373 6.04690523 7.48772456
1.92878509 6.92384632 7.28102212
1.88347621 5.38951059 1.80359435
2.59387840 7.39226374 2.38349123
4.03989026 5.86057997 1.83428293
3.03958741 3.83799997 4.07693332
2.00658522 5.38649453 5.20539398
4.66757667 4.42731467 5.75052551
5.06145147 2.00878103 5.21932538
3.67161265 0.62104030 6.14283863
5.34562274 1.34520954 7.31085139
1.37758554 1.36009227 7.00195660
1.48898572 3.45931234 7.71294030
1.67812221 1.95389306 4.71461112
0.22917292 3.60792688 4.68812063
6.99755223 2.90416456 0.19380726
8.94197124 3.88739150 0.35484746
8.42879428 1.34373256 8.14415846
7.54823481 2.32210740 6.41660793
6.47815927 7.14595244 7.64375357
8.59508089 6.67638247 7.78117318
6.94144762 5.45596692 0.49989343
5.90590891 4.40758166 7.88031267
6.46451019 5.73849144 3.70264618
5.25366658 6.74222202 5.24081045
7.18464378 4.52709190 5.71548825
8.72392128 6.05628907 5.42673227
0.26928556 8.28358858 4.65856662
8.66305587 7.15420814 2.85788130
6.86979840 8.79185703 5.42339946
6.00846908 8.34458398 3.42010574
7.35056592 8.71325228 0.94802362
6.33413297 1.32672345 2.04158026
0.68167195 0.59135431 2.43960760
8.22599071 1.49122104 3.82178933
2.73990598 6.82292242 0.26527921
3.68152630 2.73738239 6.90374368
1.32935199 5.47888830 8.59883902
8.10182570 1.53339498 1.13677565
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13397
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 13406
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 13406
k-point 4 : 0.0000 0.0000 0.3333 plane waves: 13406
k-point 5 : 0.3333 0.3333 0.0000 plane waves: 13449
k-point 6 : 0.0000 0.3333 0.3333 plane waves: 13449
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 13449
k-point 8 : -0.3333 0.3333 0.0000 plane waves: 13449
k-point 9 : -0.3333 0.0000 0.3333 plane waves: 13449
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 13449
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 13409
k-point 12 : -0.3333 0.3333 0.3333 plane waves: 13409
k-point 13 : -0.3333-0.3333 0.3333 plane waves: 13409
k-point 14 : 0.3333-0.3333 0.3333 plane waves: 13409
maximum and minimum number of plane-waves per node : 13449 13397
maximum number of plane-waves: 13449
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 14
IXMIN= -15 IYMIN= -15 IZMIN= -15
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
NGZ is ok and might be reduce to 60
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 750348. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 19635. kBytes
fftplans : 20519. kBytes
grid : 50707. kBytes
one-center: 178. kBytes
wavefun : 629309. kBytes
initial charge density was supplied:
number of electron 338.0000018 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 4091
Maximum index for augmentation-charges 1229 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.196
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 16968
total energy-change (2. order) : 0.2014059E+04 (-0.1280873E+05)
number of electron 338.0000018 magnetization
augmentation part 338.0000018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15939.96060025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.67500319
PAW double counting = 30889.66801585 -31088.48539787
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1625.25171953
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2014.05850948 eV
energy without entropy = 2014.05850948 energy(sigma->0) = 2014.05850948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 19752
total energy-change (2. order) :-0.2240559E+04 (-0.2132783E+04)
number of electron 338.0000018 magnetization
augmentation part 338.0000018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15939.96060025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.67500319
PAW double counting = 30889.66801585 -31088.48539787
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3865.81073193
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.50050292 eV
energy without entropy = -226.50050292 energy(sigma->0) = -226.50050292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 19653
total energy-change (2. order) :-0.9309596E+02 (-0.9183212E+02)
number of electron 338.0000018 magnetization
augmentation part 338.0000018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15939.96060025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.67500319
PAW double counting = 30889.66801585 -31088.48539787
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3958.90669601
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -319.59646700 eV
energy without entropy = -319.59646700 energy(sigma->0) = -319.59646700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 19122
total energy-change (2. order) :-0.6462809E+00 (-0.6461775E+00)
number of electron 338.0000018 magnetization
augmentation part 338.0000018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15939.96060025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.67500319
PAW double counting = 30889.66801585 -31088.48539787
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3959.55297689
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.24274788 eV
energy without entropy = -320.24274788 energy(sigma->0) = -320.24274788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 19284
total energy-change (2. order) :-0.3938429E-02 (-0.3938383E-02)
number of electron 338.0000018 magnetization
augmentation part 338.0000018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15939.96060025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.67500319
PAW double counting = 30889.66801585 -31088.48539787
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3959.55691531
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.24668630 eV
energy without entropy = -320.24668630 energy(sigma->0) = -320.24668630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 18969
total energy-change (2. order) :-0.3327065E-04 (-0.3327041E-04)
number of electron 338.0000018 magnetization
augmentation part 338.0000018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15939.96060025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.67500319
PAW double counting = 30889.66801585 -31088.48539787
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3959.55694858
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.24671958 eV
energy without entropy = -320.24671958 energy(sigma->0) = -320.24671958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 14352
total energy-change (2. order) :-0.3351925E-06 (-0.3351011E-06)
number of electron 338.0000018 magnetization
augmentation part 338.0000018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15939.96060025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.67500319
PAW double counting = 30889.66801585 -31088.48539787
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3959.55694892
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.24671991 eV
energy without entropy = -320.24671991 energy(sigma->0) = -320.24671991
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4692 2 -57.6562 3 -60.4662 4 -58.7346 5 -58.6118
6 -60.8149 7 -59.1697 8 -59.0040 9 -59.2233 10 -59.2679
11 -59.0763 12 -59.0516 13 -58.8301 14 -58.9999 15 -58.6536
16 -58.7376 17 -57.5179 18 -58.2886 19 -81.3570 20 -81.3647
21 -81.0345 22 -81.4725 23 -81.3579 24 -81.1603 25 -81.5071
26 -81.7377 27 -81.6318 28 -81.6840 29 -81.4160 30 -81.4903
31 -81.9071 32 -82.3778 33 -81.7057 34 -81.8825 35 -81.8981
36 -82.1613 37 -81.9414 38 -82.0972 39 -81.7909 40 -81.9964
41 -81.7367 42 -81.8518 43 -81.6194 44 -81.6470 45 -81.9939
46 -81.9723 47 -81.4621 48 -81.6243 49 -81.6978 50 -81.6714
51 -80.9181 52 -80.8285 53 -81.3284 54 -81.4563 55 -77.2510
56 -77.6578 57 -38.2410 58 -37.9483
E-fermi : -2.3334 XC(G=0): -7.9792 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3963 2.00000
2 -28.2510 2.00000
3 -28.1216 2.00000
4 -27.9904 2.00000
5 -27.9552 2.00000
6 -27.7785 2.00000
7 -27.6650 2.00000
8 -27.5841 2.00000
9 -27.4743 2.00000
10 -27.3751 2.00000
11 -27.2823 2.00000
12 -27.1964 2.00000
13 -26.9984 2.00000
14 -26.9197 2.00000
15 -26.8040 2.00000
16 -26.5597 2.00000
17 -26.4200 2.00000
18 -26.3205 2.00000
19 -26.1591 2.00000
20 -26.1275 2.00000
21 -26.0419 2.00000
22 -26.0126 2.00000
23 -25.9320 2.00000
24 -25.9087 2.00000
25 -25.8554 2.00000
26 -25.8351 2.00000
27 -25.8146 2.00000
28 -25.6852 2.00000
29 -25.6045 2.00000
30 -25.5987 2.00000
31 -25.5633 2.00000
32 -25.5427 2.00000
33 -25.4932 2.00000
34 -25.4400 2.00000
35 -25.3678 2.00000
36 -24.8802 2.00000
37 -22.7552 2.00000
38 -22.3164 2.00000
39 -15.8130 2.00000
40 -15.6876 2.00000
41 -15.4991 2.00000
42 -15.2449 2.00000
43 -14.8470 2.00000
44 -14.4841 2.00000
45 -14.2403 2.00000
46 -13.8799 2.00000
47 -13.4357 2.00000
48 -12.9995 2.00000
49 -12.6620 2.00000
50 -12.5503 2.00000
51 -12.1723 2.00000
52 -11.7886 2.00000
53 -11.4835 2.00000
54 -11.3318 2.00000
55 -11.0951 2.00000
56 -11.0265 2.00000
57 -10.7891 2.00000
58 -10.6346 2.00000
59 -10.5055 2.00000
60 -10.4734 2.00000
61 -10.2851 2.00000
62 -10.2062 2.00000
63 -10.1596 2.00000
64 -10.0937 2.00000
65 -10.0668 2.00000
66 -9.8928 2.00000
67 -9.8720 2.00000
68 -9.7825 2.00000
69 -9.7604 2.00000
70 -9.7209 2.00000
71 -9.6328 2.00000
72 -9.6139 2.00000
73 -9.5289 2.00000
74 -9.5007 2.00000
75 -9.4496 2.00000
76 -9.3549 2.00000
77 -9.2892 2.00000
78 -9.2595 2.00000
79 -9.1854 2.00000
80 -9.0831 2.00000
81 -9.0311 2.00000
82 -8.9965 2.00000
83 -8.9143 2.00000
84 -8.8672 2.00000
85 -8.8380 2.00000
86 -8.7368 2.00000
87 -8.6481 2.00000
88 -8.4917 2.00000
89 -8.4291 2.00000
90 -8.2430 2.00000
91 -8.1025 2.00000
92 -7.9626 2.00000
93 -7.9528 2.00000
94 -7.2643 2.00000
95 -7.0886 2.00000
96 -6.9426 2.00000
97 -6.8461 2.00000
98 -6.7658 2.00000
99 -6.5855 2.00000
100 -6.5503 2.00000
101 -6.5012 2.00000
102 -6.4696 2.00000
103 -6.3943 2.00000
104 -6.3627 2.00000
105 -6.2925 2.00000
106 -6.2250 2.00000
107 -6.1843 2.00000
108 -6.1004 2.00000
109 -6.0703 2.00000
110 -6.0175 2.00000
111 -5.9523 2.00000
112 -5.8926 2.00000
113 -5.8621 2.00000
114 -5.7986 2.00000
115 -5.7908 2.00000
116 -5.7411 2.00000
117 -5.7246 2.00000
118 -5.6650 2.00000
119 -5.6363 2.00000
120 -5.6161 2.00000
121 -5.5543 2.00000
122 -5.5291 2.00000
123 -5.4768 2.00000
124 -5.4485 2.00000
125 -5.4366 2.00000
126 -5.3510 2.00000
127 -5.2947 2.00000
128 -5.2796 2.00000
129 -5.2167 2.00000
130 -5.2073 2.00000
131 -5.1886 2.00000
132 -5.1431 2.00000
133 -5.0958 2.00000
134 -5.0730 2.00000
135 -5.0270 2.00000
136 -5.0067 2.00000
137 -4.9668 2.00000
138 -4.9345 2.00000
139 -4.8707 2.00000
140 -4.8446 2.00000
141 -4.8278 2.00000
142 -4.8071 2.00000
143 -4.7826 2.00000
144 -4.7348 2.00000
145 -4.7067 2.00000
146 -4.7006 2.00000
147 -4.6711 2.00000
148 -4.6466 2.00000
149 -4.6002 2.00000
150 -4.5476 2.00000
151 -4.4174 2.00000
152 -4.4065 2.00000
153 -4.3478 2.00000
154 -4.3383 2.00000
155 -4.2988 2.00000
156 -4.2131 2.00000
157 -4.1908 2.00000
158 -4.1614 2.00000
159 -4.1213 2.00000
160 -4.0898 2.00000
161 -3.9526 2.00000
162 -3.8590 2.00000
163 -3.5349 2.00000
164 -3.4403 2.00000
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
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0.867E+02 -.196E+03 -.206E+03 -.914E+02 0.229E+03 0.249E+03 0.460E+01 -.334E+02 -.430E+02 0.564E-01 0.303E-01 -.721E-01
0.429E+03 -.116E+03 0.309E+03 -.470E+03 0.131E+03 -.345E+03 0.401E+02 -.154E+02 0.360E+02 0.121E+00 0.792E-01 -.505E-01
0.987E+02 0.173E+03 0.180E+03 -.107E+03 -.216E+03 -.211E+03 0.868E+01 0.427E+02 0.307E+02 0.309E-01 0.137E+00 0.130E+00
0.443E+03 -.175E+03 0.470E+00 -.492E+03 0.197E+03 0.117E+02 0.485E+02 -.213E+02 -.121E+02 0.165E+00 -.725E-01 -.204E-02
-.467E+03 -.897E+02 0.261E+03 0.518E+03 0.941E+02 -.278E+03 -.503E+02 -.442E+01 0.176E+02 -.195E+00 0.804E-02 0.278E-01
0.586E+02 -.258E+03 0.217E+02 -.665E+02 0.298E+03 0.137E+02 0.781E+01 -.403E+02 -.353E+02 -.288E-01 -.108E+00 -.140E+00
-.376E+02 -.374E+03 -.302E+02 0.493E+02 0.415E+03 0.153E+02 -.117E+02 -.411E+02 0.147E+02 -.575E-02 0.827E-01 0.711E-01
0.595E+02 0.178E+03 -.236E+03 -.794E+02 -.185E+03 0.273E+03 0.199E+02 0.705E+01 -.365E+02 0.751E-02 -.861E-01 -.208E-01
0.416E+02 0.987E+01 -.386E+02 -.465E+02 -.128E+02 0.405E+02 0.503E+01 0.296E+01 -.207E+01 -.284E-01 -.120E-01 0.485E-02
-.409E+02 -.316E+02 0.964E+01 0.442E+02 0.359E+02 -.131E+02 -.321E+01 -.430E+01 0.338E+01 -.148E-01 -.208E-01 0.192E-01
-----------------------------------------------------------------------------------------------
0.209E+02 -.145E+02 0.177E+02 -.213E-12 -.426E-12 0.599E-12 -.209E+02 0.147E+02 -.173E+02 -.174E-03 -.239E+00 -.373E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.39047 5.09162 7.71178 -0.072685 0.038825 0.196859
2.21947 6.00764 8.24346 0.014747 0.091459 -0.119554
2.80919 6.35993 1.54697 0.069698 -0.106721 0.033408
2.44943 4.10542 5.27985 0.102987 -0.024240 -0.114125
3.53557 4.04308 6.39146 0.146164 0.048280 0.115367
4.44158 1.70663 6.37488 0.008535 -0.195872 -0.078184
0.86051 2.59879 6.84410 -0.019464 -0.167065 0.147976
1.25843 3.06422 5.37280 0.021735 -0.072218 -0.003701
7.93424 3.60443 8.52162 -0.119080 0.018197 -0.014904
8.42449 2.50026 7.41100 0.109346 0.149429 0.199715
7.39504 6.18377 7.37901 0.018617 0.078374 -0.059508
7.08547 4.93469 8.28110 -0.233488 -0.176071 0.029269
6.51566 6.56681 4.78548 0.119748 0.029117 -0.039707
7.44343 5.85625 5.83282 -0.023115 -0.008661 0.067711
8.35623 8.19404 3.68099 0.094625 0.018088 0.106603
6.95998 7.97730 4.32642 -0.113554 0.041760 0.151289
7.54537 0.79681 1.70780 -0.118890 -0.125247 -0.065758
8.43414 0.49072 2.91405 0.063242 0.134535 -0.024840
3.70096 4.32070 8.80480 0.024404 0.054460 -0.092369
4.33080 6.04691 7.48772 -0.059338 -0.079142 -0.045974
1.92879 6.92385 7.28102 -0.024135 0.064450 -0.052315
1.88348 5.38951 1.80359 0.071005 0.026219 0.066399
2.59388 7.39226 2.38349 -0.032586 0.090485 -0.005068
4.03989 5.86058 1.83428 -0.100942 0.020168 0.126283
3.03959 3.83800 4.07693 0.036251 -0.065873 0.037925
2.00659 5.38649 5.20539 -0.112231 -0.051148 0.083886
4.66758 4.42731 5.75053 -0.038302 0.008440 0.038075
5.06145 2.00878 5.21933 0.096778 0.069308 0.002005
3.67161 0.62104 6.14284 -0.033261 0.060228 0.061979
5.34562 1.34521 7.31085 -0.025125 0.023677 0.036266
1.37759 1.36009 7.00196 0.047241 0.112692 0.071807
1.48899 3.45931 7.71294 -0.011548 -0.038767 -0.045780
1.67812 1.95389 4.71461 -0.067679 -0.029351 -0.030967
0.22917 3.60793 4.68812 -0.073908 0.029494 -0.015194
6.99755 2.90416 0.19381 0.008627 0.033155 -0.010428
8.94197 3.88739 0.35485 -0.008079 -0.074969 0.042494
8.42879 1.34373 8.14416 -0.025559 0.030994 -0.090963
7.54823 2.32211 6.41661 -0.160239 0.004082 -0.141132
6.47816 7.14595 7.64375 0.055465 -0.079466 0.012345
8.59508 6.67638 7.78117 0.056800 -0.003700 0.010585
6.94145 5.45597 0.49989 0.014969 -0.025697 -0.076471
5.90591 4.40758 7.88031 0.268613 0.047986 0.005333
6.46451 5.73849 3.70265 0.079572 0.054219 -0.044596
5.25367 6.74222 5.24081 -0.039337 0.111457 0.051153
7.18464 4.52709 5.71549 -0.017010 0.033386 -0.101882
8.72392 6.05629 5.42673 -0.146398 -0.034032 -0.007116
0.26929 8.28359 4.65857 0.044151 0.055760 -0.031903
8.66306 7.15421 2.85788 -0.018164 0.016434 -0.073126
6.86980 8.79186 5.42340 0.019098 0.005850 -0.027437
6.00847 8.34458 3.42011 0.003656 0.005474 0.045178
7.35057 8.71325 0.94802 -0.044443 -0.076188 -0.008140
6.33413 1.32672 2.04158 -0.000446 -0.050434 0.066993
0.68167 0.59135 2.43961 0.048316 -0.065343 0.022037
8.22599 1.49122 3.82179 -0.085415 0.014680 -0.018306
2.73991 6.82292 0.26528 -0.031316 -0.190214 -0.149249
3.68153 2.73738 6.90374 0.015259 0.091951 -0.011092
1.32935 5.47889 8.59884 0.137511 0.032022 -0.159794
8.10183 1.53339 1.13678 0.058580 -0.004718 -0.069356
-----------------------------------------------------------------------------------
total drift: -0.009344 -0.007430 -0.000645
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.2467199102 eV
energy without entropy= -320.2467199102 energy(sigma->0) = -320.24671991
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
--------------------------------------------------------------------------------------
361.661 0.000 -0.179 -0.041 1.113 0.011
-0.179 0.041 361.792 0.000 2.161 -0.007
1.113 -0.011 2.161 0.007 359.982 0.000
--------------------------------------------------------------------------------------
sumrule: sum of plasma frequencies squared should yield (valence only): 630.944
Anomalous Hall contribution (eV) 2/pi Imag((f_n-f_m)<u_m| d/dk_a u_n> <u_m| d/dk_b u_n>^*)
--------------------------------------------------------------------------------------
0.000 -0.001 0.000
0.001 0.000 -0.001
-0.000 0.001 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
0.27164 0.00031 0.00035 0.00035 0.00305 0.00208 0.00011
0.54328 0.00062 0.00070 0.00070 0.00166 0.00118 0.00004
0.81492 0.00093 0.00106 0.00106 0.00112 0.00085 -0.00000
1.08656 0.00126 0.00143 0.00143 0.00083 0.00069 -0.00003
1.35821 0.00159 0.00181 0.00181 0.00066 0.00061 -0.00005
1.62985 0.00193 0.00220 0.00221 0.00053 0.00056 -0.00008
1.90149 0.00229 0.00261 0.00262 0.00044 0.00054 -0.00010
2.17313 0.00267 0.00305 0.00307 0.00037 0.00054 -0.00013
2.44477 0.00307 0.00352 0.00354 0.00032 0.00055 -0.00016
2.71641 0.00351 0.00402 0.00405 0.00027 0.00057 -0.00019
2.98805 0.00397 0.00457 0.00461 0.00022 0.00060 -0.00023
3.25969 0.00449 0.00517 0.00522 0.00018 0.00064 -0.00028
3.53134 0.00505 0.00584 0.00590 0.00014 0.00069 -0.00034
3.80298 0.00568 0.00659 0.00667 0.00010 0.00076 -0.00041
4.07462 0.00639 0.00745 0.00756 0.00006 0.00084 -0.00049
4.34626 0.00720 0.00844 0.00859 0.00001 0.00094 -0.00061
4.61790 0.00816 0.00961 0.00982 -0.00004 0.00108 -0.00076
4.88954 0.00932 0.01102 0.01132 -0.00010 0.00125 -0.00098
5.16118 0.01077 0.01280 0.01322 -0.00017 0.00147 -0.00129
5.43282 0.01272 0.01515 0.01577 -0.00026 0.00176 -0.00179
5.70447 0.01578 0.01868 0.01954 -0.00032 0.00208 -0.00268
5.97611 0.02421 0.02697 0.02702 0.00018 0.00175 -0.00473
6.24775 0.04289 0.04413 0.04838 0.00092 0.00380 -0.00821
6.51939 0.05989 0.05795 0.08814 -0.00084 0.00967 -0.02311
6.79103 0.12778 0.12861 0.14249 -0.03399 0.04259 -0.05431
7.06267 0.18009 0.29540 0.42485 -0.04356 0.14761 -0.11964
7.33431 0.19876 0.35059 0.45537 -0.05364 0.15200 -0.12378
7.60595 0.20392 0.30869 0.30686 -0.04638 0.05498 -0.06039
7.87760 0.27344 0.39493 0.39384 0.04431 -0.02619 -0.02322
8.14924 0.38320 0.44525 0.51114 0.00374 -0.00386 -0.08185
8.42088 0.53509 0.68927 0.76739 0.06380 -0.06015 -0.00966
8.69252 0.78793 1.06397 1.04868 0.01357 0.09526 -0.02169
8.96416 0.85539 1.20749 1.08382 -0.04498 0.01146 -0.00166
9.23580 0.81505 1.41359 1.36821 -0.04080 0.01037 -0.14900
9.50744 1.13718 1.63149 1.34210 -0.09397 0.07829 -0.11670
9.77908 1.05265 1.42991 1.26947 -0.05910 0.14306 -0.00893
10.05072 1.00759 1.44781 1.22708 -0.10566 0.14208 0.04373
10.32237 1.15213 1.47827 1.22296 -0.17759 0.20639 -0.00428
10.59401 1.29531 1.29287 1.29811 -0.16963 0.19254 0.00706
10.86565 1.34560 1.22852 1.36671 -0.08828 0.14618 -0.02355
11.13729 1.40335 1.17034 1.41253 0.00220 0.07444 0.05619
11.40893 1.40510 1.20274 1.45366 0.06101 0.04284 0.04804
11.68057 1.51269 1.26504 1.48295 0.07870 -0.01504 0.05369
11.95221 1.61518 1.38352 1.44517 0.11389 -0.02651 0.00976
12.22385 1.66133 1.51819 1.53575 0.10830 0.05365 0.13999
12.49550 1.86680 1.81422 1.75002 0.02826 0.05873 0.15061
12.76714 1.75530 1.78469 1.85163 0.06139 0.08675 0.18322
13.03878 1.69233 1.88997 1.88788 -0.00067 -0.04383 0.07220
13.31042 1.81768 1.93286 1.94780 -0.09584 -0.02889 0.03625
13.58206 1.84541 2.01413 1.84561 -0.10866 0.04120 0.00791
13.85370 1.81036 1.88753 1.74100 -0.04221 -0.02464 0.03991
14.12534 1.78938 1.74834 1.67472 0.04007 0.04045 0.00391
14.39698 1.77394 1.69695 1.61978 -0.00671 0.06575 -0.01270
14.66863 1.76736 1.67911 1.51319 -0.01320 0.08044 0.04062
14.94027 1.56468 1.52836 1.42793 -0.02338 0.13997 0.04295
15.21191 1.47667 1.42102 1.36203 -0.01408 0.09535 0.09638
15.48355 1.38717 1.38959 1.35428 0.00855 0.07900 0.08620
15.75519 1.32453 1.38050 1.32906 -0.00739 0.05391 0.02657
16.02683 1.33282 1.41703 1.29393 0.01476 0.07037 -0.01491
16.29847 1.29486 1.36528 1.27798 0.02211 0.08110 -0.00711
16.57011 1.28320 1.27650 1.27769 0.02297 0.05977 0.01804
16.84176 1.30820 1.25732 1.31733 0.07048 0.06863 0.02930
17.11340 1.31814 1.26350 1.36466 0.05733 0.04561 0.06081
17.38504 1.38455 1.32894 1.30587 0.07880 0.05642 0.08343
17.65668 1.35474 1.29079 1.22777 0.04074 0.00225 0.09362
17.92832 1.25242 1.28290 1.17851 0.02342 -0.00312 0.07998
18.19996 1.20766 1.25211 1.15535 0.01027 -0.00362 0.03807
18.47160 1.19732 1.18906 1.09758 0.00787 -0.01641 0.01146
18.74324 1.18576 1.11060 1.02332 0.04764 -0.04115 0.00744
19.01489 1.13609 1.02657 1.00502 0.04159 -0.05114 -0.00235
19.28653 1.10698 1.01726 1.00408 -0.03067 -0.05038 -0.01858
19.55817 1.01677 1.01712 0.95329 -0.02793 -0.06084 0.02992
19.82981 0.97111 0.94297 0.94323 -0.02641 -0.01314 0.00916
20.10145 0.92211 0.84656 0.89223 -0.00625 -0.00988 0.02634
20.37309 0.88694 0.79845 0.88654 0.00481 -0.02292 0.01549
20.64473 0.83628 0.79503 0.85468 0.00832 -0.02779 0.00121
20.91637 0.78583 0.77911 0.81589 0.00501 -0.03195 -0.00441
21.18801 0.77199 0.74550 0.79232 -0.01673 -0.03412 -0.02193
21.45966 0.72897 0.75210 0.76300 -0.01427 -0.02768 -0.01886
21.73130 0.70337 0.73186 0.77514 -0.01566 -0.03322 -0.02222
22.00294 0.68210 0.72967 0.72879 -0.00883 -0.03847 -0.02209
22.27458 0.66087 0.69624 0.69434 0.00560 -0.02309 -0.03153
22.54622 0.66120 0.67941 0.66966 0.00004 -0.01459 -0.02780
22.81786 0.64841 0.65596 0.65874 -0.00113 -0.01028 -0.02944
23.08950 0.63905 0.65048 0.65443 0.00671 0.00723 -0.03347
23.36114 0.64068 0.65347 0.65480 0.00107 0.00143 -0.03298
23.63279 0.64061 0.63182 0.64204 0.00890 0.01357 -0.03903
23.90443 0.62194 0.63295 0.62994 0.02222 0.00660 -0.03910
24.17607 0.61833 0.60910 0.62398 0.02479 0.00984 -0.03479
24.44771 0.61549 0.60529 0.61889 0.03115 0.00759 -0.02686
24.71935 0.61672 0.61084 0.60956 0.01851 0.00804 -0.02963
24.99099 0.62434 0.61487 0.60125 0.01229 0.00704 -0.02670
25.26263 0.60632 0.60949 0.59638 -0.00386 0.01069 -0.02666
25.53427 0.59619 0.60491 0.59346 -0.01230 0.00875 -0.01453
25.80592 0.59723 0.60103 0.58318 -0.00594 0.00910 -0.01889
26.07756 0.59910 0.59272 0.56969 0.00199 -0.00606 -0.02621
26.34920 0.59518 0.58367 0.56167 0.00413 -0.00154 -0.02224
26.62084 0.59672 0.57449 0.56130 0.00673 0.00033 -0.00785
26.89248 0.57457 0.55114 0.56795 0.00203 0.00211 -0.00364
27.16412 0.57758 0.54003 0.56296 -0.00071 -0.01475 0.00516
27.43576 0.56836 0.53035 0.55183 0.00323 -0.01089 -0.00461
27.70740 0.56023 0.53813 0.54611 -0.00655 -0.00894 -0.00752
27.97905 0.55992 0.54288 0.55416 -0.00694 -0.01199 -0.00650
28.25069 0.54609 0.53076 0.54432 -0.00008 -0.00183 -0.00248
28.52233 0.53640 0.52769 0.52784 0.01253 -0.00044 0.00031
28.79397 0.52190 0.52129 0.51765 0.00497 -0.00909 0.00245
29.06561 0.51303 0.51038 0.51575 -0.00386 -0.02163 0.00142
29.33725 0.50731 0.49815 0.50185 -0.00224 -0.01262 -0.00450
29.60889 0.50454 0.48629 0.49065 0.00363 -0.01457 -0.00114
29.88053 0.49485 0.47423 0.48322 0.00029 -0.00924 0.00519
30.15217 0.49303 0.46695 0.47497 -0.00294 -0.01025 0.00865
30.42382 0.48415 0.45977 0.46898 0.00151 -0.01303 0.00449
30.69546 0.46361 0.44624 0.45769 -0.00282 -0.01078 0.00987
30.96710 0.45429 0.44032 0.45054 -0.00373 -0.00786 0.00457
31.23874 0.44341 0.42242 0.44058 -0.00558 -0.00883 0.00593
31.51038 0.44152 0.41783 0.42876 -0.00742 -0.00621 0.00696
31.78202 0.42931 0.41197 0.41561 -0.00198 -0.00531 0.00594
32.05366 0.41446 0.40319 0.41243 -0.00204 -0.00595 0.00166
32.32530 0.41988 0.40065 0.40512 -0.01580 0.00100 0.00306
32.59695 0.40685 0.39087 0.39575 -0.00634 0.00025 0.00007
32.86859 0.40308 0.38428 0.39075 -0.01204 0.00158 -0.00251
33.14023 0.39727 0.37925 0.38399 -0.00855 -0.00021 0.00066
33.41187 0.38783 0.37507 0.37769 -0.00949 0.00109 -0.00031
33.68351 0.37828 0.37156 0.36692 -0.00974 -0.00030 0.00566
33.95515 0.37415 0.36442 0.36267 -0.01186 0.00222 0.00456
34.22679 0.37002 0.36291 0.35451 -0.00656 0.00054 0.00138
34.49843 0.36013 0.35801 0.35042 -0.00319 0.00458 0.00312
34.77008 0.34942 0.35342 0.34665 -0.00159 0.00589 0.00064
35.04172 0.33775 0.34049 0.33667 -0.00234 0.00279 0.00546
35.31336 0.32551 0.33130 0.32609 -0.00202 0.00281 0.00701
35.58500 0.32313 0.32053 0.32453 -0.00067 0.00416 0.00550
35.85664 0.32191 0.31472 0.32106 -0.00292 0.00357 -0.00036
36.12828 0.31150 0.30914 0.31216 -0.00234 0.00178 -0.00155
36.39992 0.30578 0.30116 0.29596 -0.00264 0.00253 -0.00129
36.67156 0.29981 0.29519 0.28890 -0.00070 0.00402 -0.00162
36.94321 0.29758 0.28742 0.28642 0.00026 0.00563 0.00112
37.21485 0.29181 0.28441 0.28076 0.00071 0.00743 -0.00069
37.48649 0.28411 0.27919 0.27951 0.00339 0.00693 0.00424
37.75813 0.27815 0.27794 0.27175 0.00291 0.00727 0.00308
38.02977 0.27088 0.27805 0.26576 0.00651 0.00836 0.00504
38.30141 0.26546 0.27270 0.25775 0.00122 0.00429 0.00647
38.57305 0.25892 0.26716 0.25585 -0.00078 0.00379 0.00663
38.84469 0.25400 0.26011 0.25299 0.00192 0.00322 0.00273
39.11634 0.24861 0.24950 0.25072 -0.00018 0.00190 0.00306
39.38798 0.24746 0.24992 0.24304 -0.00087 0.00218 0.00135
39.65962 0.24075 0.24581 0.24033 0.00078 -0.00058 0.00402
39.93126 0.24087 0.24432 0.23554 0.00300 -0.00286 0.00521
40.20290 0.23400 0.24002 0.23339 0.00156 -0.00383 0.00274
40.47454 0.22945 0.23018 0.22525 0.00068 -0.00151 0.00069
40.74618 0.22464 0.22657 0.22795 0.00129 -0.00220 0.00016
41.01782 0.21796 0.22128 0.22041 0.00076 -0.00263 0.00046
41.28946 0.21741 0.22048 0.21751 -0.00109 -0.00397 -0.00090
41.56111 0.21100 0.21433 0.21141 0.00108 -0.00527 0.00113
41.83275 0.20745 0.20967 0.21159 0.00426 -0.00589 -0.00171
42.10439 0.20396 0.20061 0.20801 0.00301 -0.00678 -0.00172
42.37603 0.19682 0.19622 0.19959 0.00310 -0.00819 -0.00095
42.64767 0.19058 0.19204 0.19496 0.00472 -0.00697 -0.00055
42.91931 0.18477 0.18746 0.18839 0.00412 -0.00573 -0.00078
43.19095 0.17804 0.17866 0.18116 0.00147 -0.00498 -0.00123
43.46259 0.17072 0.17196 0.17346 0.00127 -0.00631 -0.00051
43.73424 0.15956 0.16098 0.16036 0.00208 -0.00551 -0.00238
44.00588 0.14537 0.14842 0.14798 0.00243 -0.00513 -0.00114
44.27752 0.13192 0.13551 0.13566 0.00015 -0.00418 -0.00209
44.54916 0.11973 0.12262 0.12444 -0.00019 -0.00479 -0.00194
44.82080 0.10842 0.11000 0.11207 0.00019 -0.00511 -0.00125
45.09244 0.09792 0.09845 0.10186 -0.00082 -0.00360 -0.00127
45.36408 0.09084 0.08875 0.09257 -0.00154 -0.00180 -0.00123
45.63572 0.08327 0.08125 0.08620 -0.00060 -0.00258 -0.00057
45.90737 0.07799 0.07716 0.08018 -0.00065 -0.00291 -0.00059
46.17901 0.07450 0.07291 0.07546 -0.00018 -0.00111 -0.00092
46.45065 0.07051 0.06935 0.07249 -0.00008 -0.00213 -0.00005
46.72229 0.06836 0.06700 0.06958 0.00119 -0.00270 -0.00045
46.99393 0.06647 0.06593 0.06687 0.00181 -0.00295 -0.00041
47.26557 0.06384 0.06336 0.06400 0.00121 -0.00243 0.00073
47.53721 0.06070 0.06001 0.06120 0.00051 -0.00287 0.00043
47.80885 0.05836 0.05732 0.05875 0.00086 -0.00226 0.00073
48.08050 0.05509 0.05287 0.05596 0.00041 -0.00319 0.00012
48.35214 0.05107 0.04936 0.05201 -0.00042 -0.00184 0.00093
48.62378 0.04660 0.04523 0.04702 -0.00024 -0.00152 0.00055
48.89542 0.04269 0.04079 0.04324 -0.00129 -0.00102 0.00071
49.16706 0.03822 0.03729 0.03925 -0.00026 -0.00069 0.00087
49.43870 0.03463 0.03423 0.03522 -0.00038 -0.00048 0.00067
49.71034 0.03165 0.03120 0.03286 0.00033 0.00004 0.00095
49.98198 0.02889 0.02918 0.02985 0.00034 -0.00048 0.00096
50.25362 0.02673 0.02702 0.02755 -0.00037 -0.00073 0.00075
50.52527 0.02455 0.02509 0.02574 -0.00006 -0.00065 0.00041
50.79691 0.02363 0.02379 0.02488 -0.00064 -0.00063 0.00022
51.06855 0.02233 0.02242 0.02352 -0.00025 -0.00005 0.00019
51.34019 0.02124 0.02071 0.02242 -0.00050 0.00022 -0.00011
51.61183 0.02056 0.01993 0.02121 -0.00002 0.00005 0.00062
51.88347 0.01959 0.01886 0.02051 -0.00021 0.00006 -0.00001
52.15511 0.01902 0.01802 0.01968 -0.00004 -0.00012 0.00043
52.42675 0.01814 0.01772 0.01849 -0.00016 0.00005 0.00036
52.69840 0.01757 0.01715 0.01765 -0.00037 -0.00043 0.00027
52.97004 0.01720 0.01634 0.01692 -0.00012 -0.00027 0.00036
53.24168 0.01682 0.01551 0.01673 -0.00033 0.00001 0.00039
53.51332 0.01613 0.01484 0.01546 -0.00028 0.00025 0.00072
53.78496 0.01571 0.01449 0.01487 -0.00003 -0.00004 0.00006
54.05660 0.01483 0.01381 0.01395 -0.00003 0.00000 0.00043
54.32824 0.01415 0.01315 0.01365 0.00035 -0.00011 0.00035
54.59988 0.01366 0.01260 0.01304 0.00028 -0.00012 0.00011
54.87153 0.01309 0.01199 0.01268 -0.00004 -0.00020 0.00017
55.14317 0.01238 0.01162 0.01229 0.00030 0.00008 0.00021
55.41481 0.01168 0.01111 0.01213 0.00024 -0.00012 0.00023
55.68645 0.01157 0.01114 0.01156 0.00028 -0.00032 0.00044
55.95809 0.01128 0.01084 0.01181 0.00026 -0.00045 0.00030
56.22973 0.01115 0.01089 0.01139 0.00022 -0.00025 0.00033
56.50137 0.01089 0.01083 0.01120 0.00002 -0.00063 0.00045
56.77301 0.01102 0.01075 0.01096 0.00006 -0.00022 0.00026
57.04466 0.01079 0.01063 0.01108 -0.00008 -0.00053 0.00050
57.31630 0.01103 0.01067 0.01108 0.00009 -0.00055 0.00035
57.58794 0.01111 0.01075 0.01079 -0.00006 -0.00038 0.00040
57.85958 0.01090 0.01068 0.01069 -0.00012 -0.00025 0.00016
58.13122 0.01058 0.01059 0.01046 -0.00030 -0.00015 0.00038
58.40286 0.01043 0.01058 0.01018 -0.00031 -0.00014 0.00024
58.67450 0.01049 0.01074 0.01016 -0.00049 -0.00023 0.00033
58.94614 0.01035 0.01070 0.00999 -0.00063 -0.00021 0.00030
59.21779 0.01026 0.01067 0.01007 -0.00017 -0.00034 0.00019
59.48943 0.01019 0.01055 0.00996 -0.00030 -0.00023 0.00009
59.76107 0.01008 0.01049 0.01007 -0.00030 -0.00044 0.00009
60.03271 0.01017 0.01056 0.00984 -0.00023 -0.00020 -0.00001
60.30435 0.01002 0.01036 0.00970 -0.00015 -0.00024 -0.00000
60.57599 0.00974 0.00998 0.00969 0.00002 -0.00013 -0.00001
60.84763 0.00949 0.00995 0.01007 0.00007 -0.00025 -0.00002
61.11927 0.00970 0.00989 0.00990 0.00003 -0.00035 -0.00018
61.39091 0.00961 0.00967 0.01000 -0.00003 -0.00043 -0.00014
61.66256 0.00924 0.00945 0.00976 -0.00016 -0.00070 -0.00051
61.93420 0.00895 0.00925 0.00978 -0.00016 -0.00079 -0.00047
62.20584 0.00886 0.00918 0.00975 -0.00031 -0.00059 -0.00024
62.47748 0.00889 0.00919 0.00958 -0.00014 -0.00070 -0.00041
62.74912 0.00899 0.00911 0.00947 0.00000 -0.00068 -0.00040
63.02076 0.00905 0.00916 0.00923 -0.00011 -0.00078 -0.00051
63.29240 0.00881 0.00930 0.00944 0.00008 -0.00081 -0.00025
63.56404 0.00877 0.00921 0.00923 0.00024 -0.00048 -0.00037
63.83569 0.00890 0.00910 0.00915 0.00035 -0.00060 -0.00027
64.10733 0.00861 0.00864 0.00906 0.00007 -0.00023 -0.00013
64.37897 0.00804 0.00831 0.00872 0.00010 -0.00021 -0.00015
64.65061 0.00752 0.00784 0.00816 0.00023 -0.00040 -0.00005
64.92225 0.00682 0.00705 0.00736 0.00018 -0.00036 -0.00022
65.19389 0.00596 0.00597 0.00641 0.00020 -0.00035 -0.00020
65.46553 0.00516 0.00499 0.00542 0.00028 -0.00039 -0.00006
65.73717 0.00450 0.00426 0.00466 0.00012 -0.00034 0.00003
66.00882 0.00394 0.00381 0.00406 0.00015 -0.00025 -0.00004
66.28046 0.00352 0.00339 0.00350 0.00008 -0.00025 -0.00020
66.55210 0.00300 0.00278 0.00283 0.00017 -0.00014 -0.00025
66.82374 0.00229 0.00224 0.00228 0.00010 -0.00004 -0.00018
67.09538 0.00179 0.00162 0.00168 0.00004 -0.00006 -0.00015
67.36702 0.00124 0.00115 0.00122 -0.00002 -0.00000 -0.00004
67.63866 0.00084 0.00081 0.00084 -0.00002 0.00006 -0.00006
67.91030 0.00057 0.00057 0.00058 0.00000 0.00001 -0.00002
68.18195 0.00049 0.00049 0.00049 -0.00000 0.00000 -0.00001
68.45359 0.00045 0.00045 0.00045 -0.00001 -0.00000 -0.00001
68.72523 0.00043 0.00043 0.00043 -0.00001 -0.00000 -0.00001
68.99687 0.00041 0.00041 0.00041 -0.00001 -0.00000 -0.00001
69.26851 0.00040 0.00039 0.00040 -0.00001 -0.00000 -0.00001
69.54015 0.00038 0.00038 0.00038 -0.00001 -0.00000 -0.00001
69.81179 0.00037 0.00037 0.00037 -0.00001 -0.00000 -0.00000
70.08343 0.00036 0.00036 0.00036 -0.00001 -0.00000 -0.00000
70.35507 0.00035 0.00035 0.00035 -0.00001 -0.00000 -0.00000
70.62672 0.00034 0.00034 0.00034 -0.00001 -0.00000 -0.00000
70.89836 0.00034 0.00033 0.00034 -0.00001 -0.00000 -0.00000
71.17000 0.00033 0.00033 0.00033 -0.00001 -0.00000 -0.00000
71.44164 0.00032 0.00032 0.00032 -0.00001 -0.00000 -0.00000
71.71328 0.00031 0.00031 0.00031 -0.00001 -0.00000 -0.00000
71.98492 0.00031 0.00031 0.00031 -0.00001 -0.00000 -0.00000
72.25656 0.00030 0.00030 0.00030 -0.00001 -0.00000 -0.00000
72.52820 0.00030 0.00030 0.00030 -0.00001 -0.00000 -0.00000
72.79985 0.00029 0.00029 0.00029 -0.00001 -0.00000 -0.00000
73.07149 0.00029 0.00029 0.00029 -0.00001 -0.00000 -0.00000
73.34313 0.00028 0.00028 0.00028 -0.00001 -0.00000 -0.00000
73.61477 0.00028 0.00028 0.00028 -0.00001 -0.00000 -0.00000
73.88641 0.00027 0.00027 0.00027 -0.00001 -0.00000 -0.00000
74.15805 0.00027 0.00027 0.00027 -0.00001 -0.00000 -0.00000
74.42969 0.00026 0.00026 0.00026 -0.00001 -0.00000 -0.00000
74.70133 0.00026 0.00026 0.00026 -0.00001 -0.00000 -0.00000
74.97298 0.00025 0.00025 0.00025 -0.00001 -0.00000 -0.00000
75.24462 0.00025 0.00025 0.00025 -0.00001 -0.00000 -0.00000
75.51626 0.00025 0.00025 0.00024 -0.00001 -0.00000 -0.00000
75.78790 0.00024 0.00024 0.00024 -0.00001 -0.00000 -0.00000
76.05954 0.00024 0.00024 0.00024 -0.00001 -0.00000 -0.00000
76.33118 0.00023 0.00023 0.00023 -0.00001 -0.00000 -0.00000
76.60282 0.00023 0.00023 0.00023 -0.00001 -0.00000 -0.00000
76.87446 0.00023 0.00023 0.00023 -0.00001 -0.00000 -0.00000
77.14611 0.00022 0.00022 0.00022 -0.00001 -0.00000 -0.00000
77.41775 0.00022 0.00022 0.00022 -0.00001 -0.00000 -0.00000
77.68939 0.00022 0.00022 0.00022 -0.00001 -0.00000 -0.00000
77.96103 0.00021 0.00021 0.00021 -0.00001 -0.00000 -0.00000
78.23267 0.00021 0.00021 0.00021 -0.00001 -0.00000 -0.00000
78.50431 0.00021 0.00021 0.00021 -0.00001 -0.00000 -0.00000
78.77595 0.00021 0.00021 0.00021 -0.00001 -0.00000 -0.00000
79.04759 0.00020 0.00020 0.00020 -0.00001 -0.00000 -0.00000
79.31924 0.00020 0.00020 0.00020 -0.00001 -0.00000 -0.00000
79.59088 0.00020 0.00020 0.00020 -0.00001 -0.00000 -0.00000
79.86252 0.00019 0.00019 0.00019 -0.00001 -0.00000 -0.00000
80.13416 0.00019 0.00019 0.00019 -0.00001 -0.00000 -0.00000
80.40580 0.00019 0.00019 0.00019 -0.00001 -0.00000 -0.00000
80.67744 0.00019 0.00019 0.00019 -0.00001 -0.00000 -0.00000
80.94908 0.00018 0.00018 0.00018 -0.00001 -0.00000 -0.00000
81.22072 0.00018 0.00018 0.00018 -0.00001 -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 2.03123 2.08139 2.07221 0.00050 0.04143 -0.00223
0.27164 2.03165 2.08187 2.07268 -0.00780 0.03590 -0.00258
0.54328 2.03291 2.08329 2.07411 -0.00865 0.03544 -0.00266
0.81492 2.03501 2.08569 2.07651 -0.00887 0.03548 -0.00274
1.08656 2.03798 2.08906 2.07990 -0.00901 0.03566 -0.00285
1.35821 2.04184 2.09345 2.08429 -0.00913 0.03592 -0.00300
1.62985 2.04661 2.09888 2.08975 -0.00927 0.03626 -0.00319
1.90149 2.05235 2.10541 2.09630 -0.00943 0.03668 -0.00342
2.17313 2.05908 2.11310 2.10402 -0.00962 0.03719 -0.00370
2.44477 2.06687 2.12202 2.11298 -0.00983 0.03778 -0.00404
2.71641 2.07580 2.13225 2.12328 -0.01008 0.03847 -0.00444
2.98805 2.08595 2.14390 2.13501 -0.01037 0.03928 -0.00491
3.25969 2.09743 2.15712 2.14834 -0.01070 0.04021 -0.00548
3.53134 2.11035 2.17205 2.16341 -0.01108 0.04128 -0.00616
3.80298 2.12489 2.18890 2.18046 -0.01153 0.04253 -0.00698
4.07462 2.14125 2.20793 2.19975 -0.01205 0.04398 -0.00798
4.34626 2.15967 2.22945 2.22162 -0.01266 0.04567 -0.00919
4.61790 2.18048 2.25389 2.24655 -0.01339 0.04768 -0.01070
4.88954 2.20414 2.28180 2.27514 -0.01426 0.05009 -0.01262
5.16118 2.23130 2.31400 2.30829 -0.01532 0.05301 -0.01510
5.43282 2.26296 2.35170 2.34737 -0.01662 0.05666 -0.01843
5.70447 2.30103 2.39702 2.39470 -0.01823 0.06131 -0.02310
5.97611 2.35017 2.45470 2.45512 -0.02010 0.06759 -0.02982
6.24775 2.38721 2.50674 2.52618 -0.02758 0.08235 -0.04087
6.51939 2.46432 2.60388 2.62607 -0.03587 0.09984 -0.05716
6.79103 2.52017 2.70619 2.72804 -0.04455 0.12988 -0.07790
7.06267 2.54440 2.82694 2.85090 -0.06717 0.19733 -0.05491
7.33431 2.56297 2.67571 2.55400 -0.00051 -0.05723 0.04366
7.60595 2.63500 2.71668 2.67870 0.06320 -0.06091 0.05575
7.87760 2.72695 2.91256 2.82597 0.03133 -0.02249 0.03993
8.14924 2.85703 2.98215 2.96622 -0.02545 0.03523 0.03193
8.42088 2.89632 3.16250 3.05184 -0.00893 0.11139 0.06069
8.69252 2.91012 3.15831 2.93733 -0.09174 0.05534 0.02317
8.96416 2.70605 2.90761 2.78949 -0.06530 0.07776 0.00653
9.23580 2.78007 2.87593 2.76323 -0.06074 0.05542 -0.01026
9.50744 2.70922 2.50943 2.43768 -0.04481 0.14282 0.14187
9.77908 2.48642 2.31981 2.28701 -0.03326 0.10454 0.16734
10.05072 2.60009 2.27927 2.36519 -0.07242 0.08062 0.10871
10.32237 2.65264 2.11042 2.31953 -0.01018 0.04500 0.03945
10.59401 2.51307 2.01186 2.31990 0.11077 -0.04971 0.07867
10.86565 2.47823 2.01013 2.30017 0.16266 -0.11692 0.12095
11.13729 2.38422 2.10953 2.23003 0.20293 -0.12009 0.11425
11.40893 2.38701 2.18073 2.19853 0.12177 -0.09844 0.06892
11.68057 2.34508 2.21902 2.08098 0.09338 -0.07934 0.08853
11.95221 2.22535 2.29625 2.09540 0.03426 -0.02225 0.09707
12.22385 2.23337 2.29007 2.16099 -0.01307 0.04161 0.15055
12.49550 2.06943 2.21666 2.09390 -0.01273 -0.03134 0.06801
12.76714 1.78749 1.95672 1.92175 -0.10899 -0.06676 -0.05723
13.03878 1.82822 1.94941 1.78479 -0.09733 -0.09072 -0.09887
13.31042 1.77799 1.69001 1.57857 -0.04606 0.03597 -0.02943
13.58206 1.63766 1.54516 1.34415 0.04180 -0.00259 -0.02554
13.85370 1.44385 1.24927 1.27212 0.09508 0.03834 -0.02389
14.12534 1.43697 1.27185 1.23505 0.05523 0.08268 -0.02223
14.39698 1.25466 1.18833 1.12603 0.00887 0.00994 0.01749
14.66863 1.14905 1.10829 1.04651 0.01424 0.06546 0.04024
14.94027 1.00538 0.99408 1.04345 0.01558 0.00129 0.01432
15.21191 0.99394 1.01952 1.06824 0.07301 -0.05008 0.02449
15.48355 1.00909 1.03133 1.08100 0.03573 -0.05205 -0.05855
15.75519 1.04715 1.06640 1.04471 0.03670 -0.02401 -0.06581
16.02683 1.05463 1.03084 1.04002 0.05520 -0.04022 -0.03107
16.29847 1.02636 0.91222 1.03737 0.03647 -0.04602 0.00648
16.57011 1.05367 0.94284 1.03905 0.05368 -0.06585 0.01119
16.84176 1.04479 0.94434 1.02895 0.02848 -0.08465 0.03056
17.11340 1.03194 0.99005 0.94234 0.02218 -0.08422 0.03599
17.38504 0.97774 0.90576 0.84965 -0.00327 -0.10652 0.00233
17.65668 0.82875 0.85588 0.78842 -0.04153 -0.11097 -0.02625
17.92832 0.79899 0.81212 0.79890 -0.02693 -0.08453 -0.05827
18.19996 0.80246 0.73093 0.75635 -0.02407 -0.08019 -0.09499
18.47160 0.79076 0.67121 0.71352 0.01590 -0.09325 -0.05835
18.74324 0.74781 0.64671 0.71556 -0.01441 -0.08237 -0.05305
19.01489 0.68939 0.65153 0.75606 -0.05894 -0.05807 -0.05418
19.28653 0.64604 0.68565 0.72601 -0.05466 -0.04383 -0.01786
19.55817 0.61136 0.63348 0.71633 -0.01956 -0.01599 -0.02343
19.82981 0.62720 0.57864 0.70150 0.01254 0.00059 -0.03079
20.10145 0.61838 0.59803 0.70155 0.00319 -0.02373 -0.04314
20.37309 0.61874 0.64190 0.70456 0.01498 -0.03174 -0.04484
20.64473 0.61666 0.67325 0.67960 -0.00829 -0.02626 -0.05841
20.91637 0.63556 0.67234 0.68952 -0.01836 -0.02490 -0.05408
21.18801 0.64476 0.69183 0.68169 -0.01165 -0.01441 -0.05843
21.45966 0.64609 0.70532 0.70633 0.00407 -0.00715 -0.04072
21.73130 0.67328 0.69570 0.69817 -0.00030 -0.00718 -0.03458
22.00294 0.68628 0.69855 0.67078 0.01406 0.00069 -0.03897
22.27458 0.70921 0.68990 0.68526 0.01204 0.02012 -0.03213
22.54622 0.72905 0.69945 0.70464 0.00735 0.01299 -0.02442
22.81786 0.72405 0.71695 0.72279 0.00917 0.02175 -0.02243
23.08950 0.73764 0.72534 0.73781 0.01158 0.01633 -0.02483
23.36114 0.75547 0.73035 0.73125 0.00486 0.00792 -0.02306
23.63279 0.75027 0.73324 0.73091 0.02181 0.00185 -0.01258
23.90443 0.75063 0.72863 0.73574 0.01270 0.00045 -0.00827
24.17607 0.75908 0.73623 0.74205 0.00710 -0.00489 0.00447
24.44771 0.76645 0.75062 0.73921 -0.00924 -0.00425 0.00634
24.71935 0.77050 0.75973 0.74638 -0.01590 -0.00880 0.00394
24.99099 0.76177 0.74946 0.74325 -0.02635 -0.00678 0.00630
25.26263 0.75545 0.74923 0.74588 -0.01998 -0.01071 0.01020
25.53427 0.75408 0.73762 0.73864 -0.00967 -0.01692 0.01271
25.80592 0.76199 0.73612 0.73601 0.00160 -0.01704 0.00442
26.07756 0.75833 0.72365 0.73542 0.00266 -0.01947 0.00891
26.34920 0.75060 0.72497 0.74737 -0.00274 -0.01622 0.02362
26.62084 0.73904 0.71228 0.75155 -0.00278 -0.01049 0.02650
26.89248 0.73522 0.70957 0.74521 -0.01134 -0.02301 0.01691
27.16412 0.73785 0.71713 0.73468 -0.00368 -0.02042 0.01166
27.43576 0.72766 0.72308 0.72970 -0.00944 -0.00746 0.00127
27.70740 0.72155 0.73081 0.73615 -0.00985 -0.01187 0.00761
27.97905 0.71986 0.72305 0.72914 -0.00037 -0.00753 0.01189
28.25069 0.70144 0.70817 0.71004 0.00810 -0.00465 0.01362
28.52233 0.70891 0.70869 0.70595 0.00090 -0.01268 0.01346
28.79397 0.69796 0.70088 0.70909 -0.01311 -0.01809 0.00726
29.06561 0.70203 0.69298 0.69999 -0.00924 -0.01024 0.00676
29.33725 0.70374 0.68779 0.69169 -0.00080 -0.00593 0.00931
29.60889 0.69958 0.68194 0.69367 -0.00635 0.00035 0.01289
29.88053 0.69467 0.68546 0.69277 -0.00669 -0.00155 0.01469
30.15217 0.69353 0.68512 0.69345 -0.00746 -0.00474 0.00567
30.42382 0.67478 0.67804 0.68531 -0.00530 0.00062 0.00855
30.69546 0.67435 0.67907 0.68285 -0.00951 0.00237 0.00513
30.96710 0.68017 0.67710 0.68314 -0.00704 0.00379 0.00126
31.23874 0.68118 0.67561 0.67344 -0.00837 0.00487 0.00186
31.51038 0.67773 0.68355 0.67533 -0.00145 0.00569 0.00064
31.78202 0.67338 0.68279 0.67783 -0.00417 0.00248 -0.00009
32.05366 0.67914 0.68439 0.68228 -0.01189 0.00934 -0.00140
32.32530 0.68044 0.68338 0.67689 -0.00768 0.00470 -0.00180
32.59695 0.67612 0.68222 0.67796 -0.00190 0.00352 -0.00253
32.86859 0.67752 0.68668 0.68054 -0.00301 0.00258 0.00122
33.14023 0.67391 0.68487 0.67845 0.00014 0.00297 0.00025
33.41187 0.67251 0.68711 0.67758 0.00229 0.00432 0.00487
33.68351 0.67198 0.68785 0.67456 0.00342 0.00264 0.00524
33.95515 0.67386 0.68368 0.68071 0.00586 0.00203 -0.00157
34.22679 0.66666 0.68678 0.67805 0.00726 0.00391 0.00148
34.49843 0.66502 0.68139 0.68027 0.00745 0.00193 -0.00102
34.77008 0.66341 0.67568 0.67744 0.00464 0.00214 0.00322
35.04172 0.66228 0.67091 0.67278 0.00638 -0.00219 0.00242
35.31336 0.66811 0.67151 0.67605 0.00494 -0.00059 -0.00110
35.58500 0.67558 0.67278 0.67785 0.00130 0.00093 -0.00508
35.85664 0.67189 0.67617 0.67354 0.00374 -0.00363 -0.00528
36.12828 0.67253 0.67607 0.66930 0.00426 -0.00186 -0.00321
36.39992 0.67164 0.67894 0.67159 0.00576 0.00015 0.00051
36.67156 0.67583 0.68031 0.67641 0.00535 0.00033 0.00247
36.94321 0.67668 0.68169 0.68234 0.00413 0.00013 0.00045
37.21485 0.67250 0.68454 0.68343 0.00578 -0.00322 0.00113
37.48649 0.67134 0.68660 0.68210 0.00536 -0.00210 0.00431
37.75813 0.67187 0.68910 0.68195 0.00335 -0.00379 0.00260
38.02977 0.67535 0.68671 0.68136 0.00143 -0.00725 0.00164
38.30141 0.67442 0.68324 0.68451 -0.00152 -0.00899 0.00065
38.57305 0.67738 0.68207 0.68730 0.00157 -0.00782 -0.00227
38.84469 0.67786 0.67875 0.69039 0.00230 -0.00892 -0.00479
39.11634 0.68053 0.68393 0.68724 0.00010 -0.00923 -0.00178
39.38798 0.68192 0.68589 0.68822 0.00194 -0.00880 -0.00316
39.65962 0.68169 0.68544 0.69017 0.00359 -0.01329 -0.00090
39.93126 0.68126 0.68476 0.68900 0.00204 -0.00956 -0.00331
40.20290 0.67810 0.67964 0.68685 0.00017 -0.00651 -0.00638
40.47454 0.68027 0.67899 0.69006 -0.00026 -0.00666 -0.00373
40.74618 0.67786 0.68116 0.68957 0.00187 -0.00798 -0.00446
41.01782 0.67983 0.68068 0.68636 -0.00052 -0.00873 -0.00293
41.28946 0.67918 0.68031 0.68566 0.00149 -0.00771 -0.00202
41.56111 0.67716 0.67648 0.68616 0.00473 -0.00832 -0.00478
41.83275 0.67729 0.67414 0.68621 0.00329 -0.00610 -0.00341
42.10439 0.67353 0.67204 0.67797 0.00075 -0.00531 -0.00206
42.37603 0.67138 0.67377 0.67735 0.00168 -0.00477 -0.00104
42.64767 0.66878 0.67181 0.67395 0.00012 -0.00227 -0.00077
42.91931 0.66695 0.66799 0.67183 -0.00198 -0.00230 -0.00244
43.19095 0.66490 0.66410 0.66678 -0.00133 -0.00285 -0.00173
43.46259 0.66034 0.66169 0.66376 -0.00094 -0.00304 -0.00170
43.73424 0.65422 0.65621 0.65853 -0.00097 -0.00044 -0.00273
44.00588 0.65444 0.65529 0.65908 -0.00258 -0.00031 -0.00135
44.27752 0.65609 0.65423 0.66005 -0.00260 -0.00058 -0.00054
44.54916 0.66119 0.65850 0.66387 -0.00167 0.00011 -0.00074
44.82080 0.66603 0.66373 0.66808 -0.00188 -0.00024 -0.00047
45.09244 0.67310 0.66963 0.67450 -0.00116 0.00214 0.00039
45.36408 0.68084 0.67776 0.68216 -0.00049 0.00061 0.00123
45.63572 0.68794 0.68756 0.68954 0.00013 -0.00048 0.00010
45.90737 0.69666 0.69583 0.69657 0.00064 0.00119 0.00031
46.17901 0.70355 0.70256 0.70429 0.00065 0.00072 0.00027
46.45065 0.71040 0.71002 0.71097 0.00073 -0.00111 0.00050
46.72229 0.71607 0.71572 0.71644 0.00146 -0.00083 0.00046
46.99393 0.72056 0.72150 0.72101 0.00013 0.00004 0.00108
47.26557 0.72436 0.72381 0.72510 -0.00095 -0.00003 0.00090
47.53721 0.72804 0.72757 0.72947 -0.00094 0.00037 0.00092
47.80885 0.73162 0.73031 0.73271 -0.00063 0.00100 -0.00012
48.08050 0.73388 0.73418 0.73584 -0.00153 0.00068 0.00022
48.35214 0.73734 0.73729 0.73840 -0.00067 0.00237 0.00035
48.62378 0.74072 0.74157 0.74169 -0.00139 0.00125 -0.00023
48.89542 0.74464 0.74555 0.74636 -0.00045 0.00130 0.00034
49.16706 0.74924 0.75119 0.75066 0.00017 0.00126 -0.00015
49.43870 0.75415 0.75567 0.75516 0.00016 0.00104 -0.00044
49.71034 0.75946 0.76042 0.76088 -0.00000 0.00054 0.00001
49.98198 0.76411 0.76524 0.76540 -0.00026 -0.00005 -0.00042
50.25362 0.76952 0.77014 0.77081 -0.00066 0.00060 -0.00095
50.52527 0.77467 0.77463 0.77556 -0.00026 0.00049 -0.00082
50.79691 0.77948 0.77948 0.78031 -0.00013 0.00049 -0.00059
51.06855 0.78392 0.78341 0.78466 -0.00015 0.00074 -0.00076
51.34019 0.78823 0.78784 0.78839 -0.00001 0.00042 -0.00027
51.61183 0.79195 0.79182 0.79221 0.00031 -0.00003 -0.00037
51.88347 0.79592 0.79588 0.79617 -0.00007 -0.00023 -0.00048
52.15511 0.79938 0.79960 0.79941 0.00000 -0.00015 -0.00023
52.42675 0.80295 0.80335 0.80275 -0.00013 -0.00040 -0.00046
52.69840 0.80669 0.80626 0.80638 -0.00009 -0.00029 -0.00049
52.97004 0.80973 0.80941 0.80989 0.00030 -0.00007 -0.00039
53.24168 0.81250 0.81253 0.81261 0.00002 0.00014 -0.00015
53.51332 0.81551 0.81580 0.81560 0.00051 -0.00027 -0.00072
53.78496 0.81810 0.81858 0.81825 0.00026 -0.00044 -0.00057
54.05660 0.82058 0.82142 0.82163 0.00046 -0.00045 -0.00043
54.32824 0.82357 0.82413 0.82444 0.00022 -0.00049 -0.00069
54.59988 0.82626 0.82705 0.82747 0.00009 -0.00049 -0.00057
54.87153 0.82878 0.82973 0.83009 0.00010 -0.00046 -0.00049
55.14317 0.83136 0.83258 0.83278 0.00017 -0.00059 -0.00037
55.41481 0.83422 0.83538 0.83548 0.00003 -0.00076 -0.00031
55.68645 0.83711 0.83796 0.83808 0.00001 -0.00063 -0.00045
55.95809 0.83944 0.84052 0.84050 -0.00014 -0.00069 -0.00043
56.22973 0.84192 0.84299 0.84257 -0.00021 -0.00061 -0.00046
56.50137 0.84428 0.84537 0.84501 -0.00027 -0.00061 -0.00047
56.77301 0.84651 0.84731 0.84704 -0.00031 -0.00045 -0.00058
57.04466 0.84885 0.84952 0.84942 -0.00011 -0.00066 -0.00063
57.31630 0.85078 0.85163 0.85121 -0.00004 -0.00034 -0.00059
57.58794 0.85249 0.85342 0.85299 -0.00049 -0.00020 -0.00071
57.85958 0.85425 0.85525 0.85493 -0.00027 -0.00028 -0.00071
58.13122 0.85605 0.85717 0.85675 -0.00039 -0.00030 -0.00062
58.40286 0.85784 0.85873 0.85847 -0.00020 -0.00057 -0.00072
58.67450 0.85982 0.86077 0.86045 -0.00028 -0.00049 -0.00071
58.94614 0.86116 0.86210 0.86216 0.00024 -0.00049 -0.00089
59.21779 0.86295 0.86367 0.86398 0.00014 -0.00051 -0.00074
59.48943 0.86454 0.86498 0.86552 0.00008 -0.00047 -0.00091
59.76107 0.86599 0.86660 0.86702 0.00010 -0.00053 -0.00082
60.03271 0.86747 0.86799 0.86832 0.00036 -0.00034 -0.00083
60.30435 0.86864 0.86900 0.86999 0.00036 -0.00047 -0.00074
60.57599 0.87012 0.87042 0.87156 0.00030 -0.00056 -0.00082
60.84763 0.87161 0.87203 0.87306 0.00008 -0.00080 -0.00080
61.11927 0.87295 0.87312 0.87405 0.00016 -0.00057 -0.00090
61.39091 0.87411 0.87443 0.87536 -0.00006 -0.00084 -0.00084
61.66256 0.87512 0.87558 0.87635 0.00014 -0.00073 -0.00089
61.93420 0.87658 0.87692 0.87768 -0.00001 -0.00049 -0.00038
62.20584 0.87795 0.87819 0.87859 0.00022 -0.00035 -0.00058
62.47748 0.87930 0.87944 0.87970 0.00031 -0.00047 -0.00046
62.74912 0.88030 0.88055 0.88074 0.00035 -0.00034 -0.00050
63.02076 0.88131 0.88165 0.88189 0.00030 -0.00029 -0.00035
63.29240 0.88213 0.88252 0.88284 0.00056 -0.00001 -0.00035
63.56404 0.88320 0.88313 0.88352 0.00037 0.00010 -0.00031
63.83569 0.88389 0.88382 0.88435 0.00006 0.00009 -0.00005
64.10733 0.88443 0.88438 0.88504 0.00006 0.00014 -0.00021
64.37897 0.88484 0.88503 0.88546 0.00023 -0.00024 -0.00024
64.65061 0.88563 0.88554 0.88590 0.00012 -0.00004 -0.00034
64.92225 0.88635 0.88609 0.88654 0.00004 -0.00006 -0.00028
65.19389 0.88723 0.88699 0.88723 0.00012 -0.00004 -0.00019
65.46553 0.88836 0.88804 0.88834 -0.00006 -0.00001 -0.00017
65.73717 0.88959 0.88954 0.88962 -0.00002 0.00009 -0.00021
66.00882 0.89077 0.89086 0.89083 -0.00004 0.00001 -0.00041
66.28046 0.89197 0.89199 0.89198 -0.00008 0.00013 -0.00035
66.55210 0.89294 0.89310 0.89317 -0.00000 0.00010 -0.00025
66.82374 0.89414 0.89428 0.89446 -0.00015 0.00005 -0.00020
67.09538 0.89547 0.89563 0.89582 -0.00015 0.00003 -0.00009
67.36702 0.89680 0.89702 0.89720 -0.00005 0.00001 -0.00013
67.63866 0.89829 0.89848 0.89863 -0.00004 -0.00006 -0.00014
67.91030 0.89975 0.89992 0.90009 -0.00003 -0.00012 -0.00016
68.18195 0.90115 0.90130 0.90150 -0.00003 -0.00013 -0.00018
68.45359 0.90243 0.90257 0.90277 -0.00002 -0.00014 -0.00019
68.72523 0.90363 0.90376 0.90397 -0.00001 -0.00015 -0.00020
68.99687 0.90477 0.90489 0.90512 -0.00001 -0.00016 -0.00020
69.26851 0.90586 0.90599 0.90621 -0.00001 -0.00017 -0.00020
69.54015 0.90692 0.90704 0.90727 -0.00000 -0.00017 -0.00021
69.81179 0.90794 0.90806 0.90830 -0.00000 -0.00018 -0.00021
70.08343 0.90894 0.90905 0.90929 0.00000 -0.00019 -0.00021
70.35507 0.90991 0.91002 0.91026 0.00000 -0.00019 -0.00021
70.62672 0.91085 0.91096 0.91121 0.00001 -0.00020 -0.00021
70.89836 0.91178 0.91188 0.91213 0.00001 -0.00020 -0.00021
71.17000 0.91268 0.91278 0.91303 0.00001 -0.00020 -0.00021
71.44164 0.91356 0.91366 0.91391 0.00001 -0.00021 -0.00021
71.71328 0.91442 0.91452 0.91477 0.00001 -0.00021 -0.00021
71.98492 0.91527 0.91536 0.91562 0.00001 -0.00021 -0.00021
72.25656 0.91610 0.91619 0.91645 0.00001 -0.00022 -0.00021
72.52820 0.91691 0.91700 0.91726 0.00001 -0.00022 -0.00021
72.79985 0.91771 0.91780 0.91805 0.00001 -0.00022 -0.00021
73.07149 0.91849 0.91858 0.91884 0.00001 -0.00022 -0.00021
73.34313 0.91926 0.91935 0.91960 0.00001 -0.00023 -0.00021
73.61477 0.92002 0.92010 0.92036 0.00001 -0.00023 -0.00021
73.88641 0.92076 0.92084 0.92110 0.00002 -0.00023 -0.00020
74.15805 0.92149 0.92157 0.92183 0.00002 -0.00023 -0.00020
74.42969 0.92221 0.92229 0.92254 0.00002 -0.00023 -0.00020
74.70133 0.92291 0.92299 0.92325 0.00002 -0.00023 -0.00020
74.97298 0.92361 0.92368 0.92394 0.00002 -0.00023 -0.00020
75.24462 0.92429 0.92437 0.92462 0.00002 -0.00023 -0.00020
75.51626 0.92496 0.92504 0.92529 0.00002 -0.00023 -0.00020
75.78790 0.92562 0.92570 0.92595 0.00002 -0.00024 -0.00020
76.05954 0.92628 0.92635 0.92660 0.00002 -0.00024 -0.00020
76.33118 0.92692 0.92699 0.92724 0.00002 -0.00024 -0.00019
76.60282 0.92755 0.92762 0.92787 0.00002 -0.00024 -0.00019
76.87446 0.92817 0.92824 0.92849 0.00002 -0.00024 -0.00019
77.14611 0.92879 0.92885 0.92910 0.00002 -0.00024 -0.00019
77.41775 0.92939 0.92946 0.92971 0.00002 -0.00024 -0.00019
77.68939 0.92999 0.93005 0.93030 0.00002 -0.00024 -0.00019
77.96103 0.93057 0.93064 0.93088 0.00002 -0.00024 -0.00019
78.23267 0.93115 0.93122 0.93146 0.00002 -0.00024 -0.00019
78.50431 0.93172 0.93179 0.93203 0.00002 -0.00024 -0.00019
78.77595 0.93229 0.93235 0.93259 0.00002 -0.00024 -0.00018
79.04759 0.93284 0.93290 0.93315 0.00002 -0.00024 -0.00018
79.31924 0.93339 0.93345 0.93369 0.00002 -0.00024 -0.00018
79.59088 0.93393 0.93399 0.93423 0.00002 -0.00024 -0.00018
79.86252 0.93446 0.93452 0.93476 0.00002 -0.00024 -0.00018
80.13416 0.93499 0.93504 0.93528 0.00002 -0.00024 -0.00018
80.40580 0.93551 0.93556 0.93580 0.00002 -0.00024 -0.00018
80.67744 0.93602 0.93607 0.93631 0.00002 -0.00024 -0.00018
80.94908 0.93653 0.93658 0.93681 0.00002 -0.00024 -0.00017
81.22072 0.93702 0.93708 0.93731 0.00002 -0.00023 -0.00017
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 7.59251 7.96182 7.89420 -0.03099 0.28179 -0.01779
0.27164 0.75986 0.79687 0.79011 -0.00311 0.02823 -0.00181
0.54328 0.38086 0.39949 0.39611 -0.00158 0.01419 -0.00094
0.81492 0.25494 0.26751 0.26526 -0.00108 0.00954 -0.00067
1.08656 0.19231 0.20188 0.20020 -0.00083 0.00725 -0.00055
1.35821 0.15500 0.16282 0.16147 -0.00069 0.00589 -0.00050
1.62985 0.13036 0.13704 0.13593 -0.00061 0.00501 -0.00047
1.90149 0.11298 0.11888 0.11793 -0.00055 0.00440 -0.00046
2.17313 0.10014 0.10549 0.10467 -0.00051 0.00396 -0.00047
2.44477 0.09035 0.09531 0.09459 -0.00049 0.00364 -0.00049
2.71641 0.08271 0.08739 0.08675 -0.00048 0.00340 -0.00052
2.98805 0.07666 0.08114 0.08057 -0.00047 0.00323 -0.00056
3.25969 0.07182 0.07617 0.07567 -0.00048 0.00310 -0.00062
3.53134 0.06793 0.07222 0.07179 -0.00049 0.00303 -0.00068
3.80298 0.06483 0.06912 0.06875 -0.00051 0.00299 -0.00077
4.07462 0.06240 0.06674 0.06645 -0.00053 0.00300 -0.00089
4.34626 0.06057 0.06501 0.06480 -0.00057 0.00305 -0.00103
4.61790 0.05929 0.06391 0.06380 -0.00062 0.00314 -0.00123
4.88954 0.05857 0.06345 0.06348 -0.00068 0.00330 -0.00149
5.16118 0.05848 0.06372 0.06392 -0.00076 0.00353 -0.00188
5.43282 0.05921 0.06492 0.06537 -0.00087 0.00384 -0.00247
5.70447 0.06139 0.06766 0.06844 -0.00096 0.00423 -0.00350
5.97611 0.06942 0.07567 0.07573 -0.00049 0.00401 -0.00573
6.24775 0.08727 0.09234 0.09725 0.00003 0.00645 -0.00953
6.51939 0.10487 0.10721 0.13813 -0.00194 0.01275 -0.02489
6.79103 0.17262 0.17895 0.19348 -0.03535 0.04648 -0.05670
7.06267 0.22387 0.34757 0.47784 -0.04567 0.15370 -0.12129
7.33431 0.24137 0.39616 0.49741 -0.05366 0.15021 -0.12250
7.60595 0.24691 0.35365 0.35100 -0.04457 0.05329 -0.05889
7.87760 0.31730 0.44371 0.44027 0.04515 -0.02682 -0.02218
8.14924 0.42899 0.49397 0.55959 0.00304 -0.00296 -0.08109
8.42088 0.58027 0.74089 0.81638 0.06365 -0.05738 -0.00817
8.69252 0.83213 1.11392 1.09336 0.01138 0.09640 -0.02118
8.96416 0.89329 1.24987 1.12366 -0.04640 0.01324 -0.00149
9.23580 0.85370 1.45436 1.40659 -0.04210 0.01141 -0.14933
9.50744 1.17316 1.66302 1.37213 -0.09491 0.08136 -0.11359
9.77908 1.08277 1.45670 1.29543 -0.05977 0.14522 -0.00540
10.05072 1.03947 1.47320 1.25425 -0.10719 0.14373 0.04594
10.32237 1.18427 1.49958 1.24842 -0.17782 0.20731 -0.00361
10.59401 1.32372 1.31174 1.32294 -0.16745 0.19155 0.00857
10.86565 1.37278 1.24687 1.39063 -0.08522 0.14392 -0.02124
11.13729 1.42811 1.19019 1.43455 0.00600 0.07223 0.05829
11.40893 1.42943 1.22340 1.47466 0.06315 0.04109 0.04923
11.68057 1.53571 1.28584 1.50131 0.08032 -0.01642 0.05524
11.95221 1.63554 1.40528 1.46342 0.11444 -0.02690 0.01138
12.22385 1.68157 1.53935 1.55478 0.10808 0.05443 0.14257
12.49550 1.88394 1.83383 1.76754 0.02811 0.05818 0.15174
12.76714 1.76735 1.79952 1.86603 0.05954 0.08567 0.18222
13.03878 1.70496 1.90461 1.89991 -0.00221 -0.04531 0.07059
13.31042 1.82934 1.94306 1.95642 -0.09653 -0.02828 0.03585
13.58206 1.85476 2.02210 1.85045 -0.10801 0.04112 0.00754
13.85370 1.81656 1.89083 1.74478 -0.04077 -0.02404 0.03956
14.12534 1.79556 1.75215 1.67798 0.04088 0.04170 0.00357
14.39698 1.77730 1.69947 1.62140 -0.00660 0.06583 -0.01245
14.66863 1.76929 1.68052 1.51366 -0.01301 0.08141 0.04120
14.94027 1.56457 1.52813 1.42839 -0.02319 0.13998 0.04312
15.21191 1.47644 1.42118 1.36286 -0.01305 0.09467 0.09674
15.48355 1.38719 1.38991 1.35529 0.00901 0.07832 0.08540
15.75519 1.32508 1.38132 1.32955 -0.00693 0.05365 0.02571
16.02683 1.33345 1.41739 1.29438 0.01547 0.06986 -0.01530
16.29847 1.29509 1.36406 1.27839 0.02254 0.08055 -0.00702
16.57011 1.28380 1.27576 1.27812 0.02363 0.05897 0.01817
16.84176 1.30870 1.25659 1.31766 0.07080 0.06760 0.02969
17.11340 1.31850 1.26339 1.36394 0.05759 0.04462 0.06127
17.38504 1.38429 1.32778 1.30409 0.07877 0.05517 0.08345
17.65668 1.35269 1.28910 1.22529 0.04024 0.00098 0.09332
17.92832 1.25011 1.28077 1.17624 0.02312 -0.00406 0.07932
18.19996 1.20546 1.24909 1.15262 0.00999 -0.00449 0.03699
18.47160 1.19504 1.18542 1.09441 0.00808 -0.01743 0.01083
18.74324 1.18304 1.10677 1.02022 0.04749 -0.04204 0.00688
19.01489 1.13277 1.02285 1.00244 0.04095 -0.05174 -0.00293
19.28653 1.10325 1.01399 1.00120 -0.03125 -0.05083 -0.01875
19.55817 1.01273 1.01333 0.95035 -0.02813 -0.06099 0.02969
19.82981 0.96731 0.93865 0.94017 -0.02626 -0.01312 0.00886
20.10145 0.91827 0.84252 0.88922 -0.00622 -0.01012 0.02590
20.37309 0.88316 0.79491 0.88362 0.00498 -0.02323 0.01505
20.64473 0.83253 0.79184 0.85153 0.00824 -0.02805 0.00064
20.91637 0.78232 0.77594 0.81290 0.00482 -0.03219 -0.00494
21.18801 0.76861 0.74258 0.78928 -0.01684 -0.03426 -0.02250
21.45966 0.72564 0.74934 0.76025 -0.01423 -0.02774 -0.01924
21.73130 0.70035 0.72903 0.77235 -0.01567 -0.03328 -0.02253
22.00294 0.67923 0.72691 0.72576 -0.00870 -0.03847 -0.02245
22.27458 0.65824 0.69343 0.69149 0.00571 -0.02290 -0.03182
22.54622 0.65879 0.67672 0.66702 0.00010 -0.01447 -0.02801
22.81786 0.64596 0.65347 0.65630 -0.00105 -0.01008 -0.02963
23.08950 0.63675 0.64808 0.65215 0.00681 0.00738 -0.03369
23.36114 0.63858 0.65115 0.65248 0.00110 0.00150 -0.03319
23.63279 0.63848 0.62955 0.63974 0.00909 0.01358 -0.03914
23.90443 0.61984 0.63066 0.62771 0.02233 0.00660 -0.03917
24.17607 0.61633 0.60691 0.62184 0.02485 0.00980 -0.03474
24.44771 0.61357 0.60324 0.61674 0.03107 0.00756 -0.02680
24.71935 0.61486 0.60889 0.60750 0.01838 0.00796 -0.02960
24.99099 0.62243 0.61285 0.59919 0.01208 0.00699 -0.02665
25.26263 0.60437 0.60750 0.59436 -0.00401 0.01061 -0.02658
25.53427 0.59425 0.60284 0.59140 -0.01237 0.00862 -0.01443
25.80592 0.59538 0.59898 0.58113 -0.00592 0.00897 -0.01886
26.07756 0.59724 0.59059 0.56765 0.00201 -0.00621 -0.02614
26.34920 0.59328 0.58157 0.55975 0.00411 -0.00167 -0.02205
26.62084 0.59475 0.57231 0.55943 0.00671 0.00025 -0.00764
26.89248 0.57259 0.54897 0.56604 0.00194 0.00194 -0.00352
27.16412 0.57564 0.53794 0.56099 -0.00073 -0.01490 0.00524
27.43576 0.56636 0.52832 0.54985 0.00316 -0.01093 -0.00461
27.70740 0.55821 0.53618 0.54420 -0.00662 -0.00903 -0.00747
27.97905 0.55791 0.54090 0.55222 -0.00694 -0.01205 -0.00641
28.25069 0.54396 0.52868 0.54225 -0.00002 -0.00186 -0.00238
28.52233 0.53436 0.52564 0.52577 0.01254 -0.00053 0.00041
28.79397 0.51979 0.51921 0.51562 0.00487 -0.00922 0.00250
29.06561 0.51097 0.50825 0.51367 -0.00392 -0.02170 0.00146
29.33725 0.50528 0.49602 0.49974 -0.00224 -0.01266 -0.00444
29.60889 0.50251 0.48413 0.48858 0.00359 -0.01456 -0.00105
29.88053 0.49280 0.47212 0.48116 0.00024 -0.00925 0.00530
30.15217 0.49099 0.46486 0.47293 -0.00299 -0.01028 0.00869
30.42382 0.48200 0.45764 0.46691 0.00148 -0.01302 0.00455
30.69546 0.46148 0.44414 0.45561 -0.00288 -0.01076 0.00990
30.96710 0.45222 0.43823 0.44849 -0.00378 -0.00784 0.00457
31.23874 0.44137 0.42033 0.43848 -0.00564 -0.00880 0.00594
31.51038 0.43947 0.41582 0.42670 -0.00743 -0.00617 0.00696
31.78202 0.42725 0.40996 0.41357 -0.00201 -0.00529 0.00594
32.05366 0.41245 0.40122 0.41044 -0.00211 -0.00589 0.00165
32.32530 0.41789 0.39869 0.40311 -0.01585 0.00103 0.00305
32.59695 0.40485 0.38892 0.39377 -0.00635 0.00027 0.00006
32.86859 0.40112 0.38237 0.38880 -0.01206 0.00159 -0.00250
33.14023 0.39530 0.37734 0.38204 -0.00855 -0.00020 0.00066
33.41187 0.38586 0.37319 0.37576 -0.00947 0.00112 -0.00028
33.68351 0.37632 0.36970 0.36498 -0.00972 -0.00029 0.00570
33.95515 0.37222 0.36255 0.36079 -0.01182 0.00223 0.00455
34.22679 0.36806 0.36107 0.35263 -0.00652 0.00056 0.00139
34.49843 0.35818 0.35616 0.34856 -0.00315 0.00459 0.00311
34.77008 0.34748 0.35155 0.34479 -0.00157 0.00591 0.00066
35.04172 0.33582 0.33861 0.33480 -0.00230 0.00278 0.00547
35.31336 0.32363 0.32943 0.32425 -0.00199 0.00280 0.00701
35.58500 0.32130 0.31869 0.32271 -0.00066 0.00417 0.00547
35.85664 0.32007 0.31291 0.31924 -0.00290 0.00355 -0.00039
36.12828 0.30969 0.30734 0.31032 -0.00232 0.00177 -0.00157
36.39992 0.30397 0.29939 0.29415 -0.00261 0.00253 -0.00128
36.67156 0.29804 0.29345 0.28713 -0.00067 0.00402 -0.00160
36.94321 0.29582 0.28570 0.28470 0.00028 0.00563 0.00113
37.21485 0.29005 0.28271 0.27905 0.00074 0.00741 -0.00068
37.48649 0.28235 0.27751 0.27781 0.00342 0.00692 0.00427
37.75813 0.27641 0.27629 0.27006 0.00293 0.00725 0.00309
38.02977 0.26917 0.27640 0.26408 0.00652 0.00832 0.00505
38.30141 0.26375 0.27105 0.25610 0.00121 0.00425 0.00647
38.57305 0.25724 0.26551 0.25422 -0.00077 0.00375 0.00662
38.84469 0.25234 0.25846 0.25139 0.00193 0.00318 0.00271
39.11634 0.24697 0.24788 0.24912 -0.00018 0.00185 0.00306
39.38798 0.24584 0.24833 0.24145 -0.00086 0.00213 0.00133
39.65962 0.23915 0.24422 0.23876 0.00080 -0.00065 0.00401
39.93126 0.23927 0.24274 0.23398 0.00301 -0.00291 0.00519
40.20290 0.23240 0.23842 0.23183 0.00156 -0.00386 0.00271
40.47454 0.22787 0.22859 0.22372 0.00068 -0.00155 0.00067
40.74618 0.22306 0.22501 0.22643 0.00130 -0.00224 0.00013
41.01782 0.21639 0.21972 0.21888 0.00075 -0.00267 0.00044
41.28946 0.21585 0.21893 0.21598 -0.00108 -0.00401 -0.00091
41.56111 0.20945 0.21277 0.20990 0.00110 -0.00531 0.00111
41.83275 0.20591 0.20811 0.21009 0.00428 -0.00592 -0.00173
42.10439 0.20240 0.19905 0.20648 0.00302 -0.00681 -0.00172
42.37603 0.19527 0.19468 0.19806 0.00311 -0.00822 -0.00096
42.64767 0.18902 0.19050 0.19343 0.00472 -0.00698 -0.00055
42.91931 0.18322 0.18591 0.18686 0.00411 -0.00574 -0.00079
43.19095 0.17649 0.17711 0.17961 0.00147 -0.00499 -0.00124
43.46259 0.16915 0.17041 0.17191 0.00127 -0.00633 -0.00052
43.73424 0.15798 0.15940 0.15879 0.00208 -0.00551 -0.00240
44.00588 0.14379 0.14685 0.14643 0.00242 -0.00514 -0.00114
44.27752 0.13037 0.13394 0.13412 0.00013 -0.00418 -0.00209
44.54916 0.11820 0.12109 0.12292 -0.00020 -0.00479 -0.00194
44.82080 0.10693 0.10850 0.11058 0.00019 -0.00511 -0.00125
45.09244 0.09647 0.09698 0.10041 -0.00082 -0.00359 -0.00127
45.36408 0.08943 0.08733 0.09117 -0.00154 -0.00180 -0.00123
45.63572 0.08190 0.07988 0.08483 -0.00060 -0.00258 -0.00057
45.90737 0.07666 0.07583 0.07885 -0.00064 -0.00290 -0.00059
46.17901 0.07322 0.07162 0.07418 -0.00018 -0.00111 -0.00092
46.45065 0.06927 0.06811 0.07124 -0.00008 -0.00213 -0.00005
46.72229 0.06714 0.06578 0.06837 0.00119 -0.00270 -0.00045
46.99393 0.06528 0.06475 0.06569 0.00181 -0.00295 -0.00040
47.26557 0.06267 0.06219 0.06283 0.00121 -0.00243 0.00074
47.53721 0.05956 0.05886 0.06006 0.00050 -0.00287 0.00044
47.80885 0.05724 0.05619 0.05763 0.00086 -0.00226 0.00073
48.08050 0.05398 0.05177 0.05486 0.00040 -0.00318 0.00012
48.35214 0.04998 0.04827 0.05092 -0.00042 -0.00183 0.00093
48.62378 0.04554 0.04417 0.04595 -0.00024 -0.00151 0.00054
48.89542 0.04165 0.03975 0.04220 -0.00129 -0.00102 0.00071
49.16706 0.03720 0.03627 0.03823 -0.00026 -0.00068 0.00087
49.43870 0.03363 0.03324 0.03423 -0.00038 -0.00048 0.00067
49.71034 0.03068 0.03024 0.03189 0.00033 0.00005 0.00095
49.98198 0.02795 0.02824 0.02891 0.00034 -0.00048 0.00096
50.25362 0.02582 0.02610 0.02664 -0.00037 -0.00073 0.00075
50.52527 0.02365 0.02419 0.02485 -0.00006 -0.00064 0.00041
50.79691 0.02276 0.02292 0.02401 -0.00064 -0.00063 0.00022
51.06855 0.02148 0.02158 0.02268 -0.00025 -0.00005 0.00019
51.34019 0.02042 0.01988 0.02160 -0.00050 0.00022 -0.00011
51.61183 0.01975 0.01912 0.02041 -0.00002 0.00005 0.00062
51.88347 0.01881 0.01807 0.01972 -0.00021 0.00006 -0.00001
52.15511 0.01825 0.01726 0.01891 -0.00004 -0.00012 0.00043
52.42675 0.01739 0.01697 0.01774 -0.00016 0.00004 0.00036
52.69840 0.01684 0.01641 0.01692 -0.00037 -0.00043 0.00027
52.97004 0.01648 0.01562 0.01620 -0.00012 -0.00027 0.00036
53.24168 0.01612 0.01480 0.01603 -0.00033 0.00001 0.00038
53.51332 0.01544 0.01415 0.01477 -0.00028 0.00025 0.00071
53.78496 0.01504 0.01382 0.01420 -0.00003 -0.00004 0.00005
54.05660 0.01416 0.01315 0.01329 -0.00003 0.00000 0.00042
54.32824 0.01350 0.01250 0.01301 0.00035 -0.00011 0.00034
54.59988 0.01302 0.01196 0.01241 0.00028 -0.00013 0.00011
54.87153 0.01246 0.01137 0.01206 -0.00004 -0.00021 0.00016
55.14317 0.01177 0.01101 0.01169 0.00030 0.00008 0.00021
55.41481 0.01108 0.01051 0.01154 0.00024 -0.00013 0.00023
55.68645 0.01098 0.01056 0.01098 0.00028 -0.00032 0.00044
55.95809 0.01070 0.01027 0.01124 0.00026 -0.00045 0.00030
56.22973 0.01059 0.01033 0.01083 0.00022 -0.00025 0.00032
56.50137 0.01034 0.01029 0.01065 0.00002 -0.00063 0.00045
56.77301 0.01048 0.01021 0.01042 0.00006 -0.00022 0.00026
57.04466 0.01026 0.01011 0.01056 -0.00008 -0.00054 0.00050
57.31630 0.01051 0.01016 0.01056 0.00009 -0.00055 0.00035
57.58794 0.01059 0.01024 0.01028 -0.00006 -0.00038 0.00040
57.85958 0.01039 0.01018 0.01019 -0.00012 -0.00025 0.00016
58.13122 0.01008 0.01010 0.00997 -0.00031 -0.00015 0.00037
58.40286 0.00995 0.01010 0.00969 -0.00031 -0.00014 0.00024
58.67450 0.01001 0.01027 0.00968 -0.00049 -0.00023 0.00033
58.94614 0.00988 0.01023 0.00952 -0.00063 -0.00022 0.00030
59.21779 0.00979 0.01021 0.00961 -0.00017 -0.00034 0.00019
59.48943 0.00973 0.01010 0.00950 -0.00030 -0.00023 0.00009
59.76107 0.00963 0.01005 0.00962 -0.00030 -0.00045 0.00008
60.03271 0.00973 0.01012 0.00940 -0.00023 -0.00020 -0.00001
60.30435 0.00958 0.00992 0.00927 -0.00014 -0.00024 -0.00000
60.57599 0.00931 0.00955 0.00926 0.00002 -0.00013 -0.00002
60.84763 0.00907 0.00953 0.00965 0.00007 -0.00025 -0.00002
61.11927 0.00929 0.00948 0.00949 0.00003 -0.00035 -0.00018
61.39091 0.00920 0.00927 0.00959 -0.00003 -0.00043 -0.00014
61.66256 0.00884 0.00905 0.00936 -0.00016 -0.00070 -0.00052
61.93420 0.00855 0.00885 0.00939 -0.00016 -0.00079 -0.00047
62.20584 0.00847 0.00879 0.00936 -0.00031 -0.00059 -0.00024
62.47748 0.00851 0.00880 0.00920 -0.00014 -0.00070 -0.00041
62.74912 0.00861 0.00873 0.00909 0.00001 -0.00068 -0.00040
63.02076 0.00867 0.00878 0.00886 -0.00010 -0.00078 -0.00051
63.29240 0.00843 0.00893 0.00907 0.00008 -0.00081 -0.00026
63.56404 0.00840 0.00884 0.00887 0.00024 -0.00048 -0.00037
63.83569 0.00854 0.00874 0.00878 0.00035 -0.00060 -0.00027
64.10733 0.00825 0.00828 0.00870 0.00007 -0.00023 -0.00013
64.37897 0.00768 0.00796 0.00837 0.00010 -0.00021 -0.00015
64.65061 0.00716 0.00749 0.00781 0.00023 -0.00040 -0.00005
64.92225 0.00647 0.00670 0.00701 0.00018 -0.00036 -0.00022
65.19389 0.00562 0.00562 0.00606 0.00020 -0.00035 -0.00020
65.46553 0.00482 0.00465 0.00507 0.00028 -0.00039 -0.00006
65.73717 0.00416 0.00393 0.00432 0.00012 -0.00034 0.00003
66.00882 0.00361 0.00348 0.00373 0.00015 -0.00025 -0.00005
66.28046 0.00319 0.00306 0.00317 0.00008 -0.00025 -0.00020
66.55210 0.00268 0.00246 0.00251 0.00017 -0.00014 -0.00025
66.82374 0.00197 0.00192 0.00196 0.00010 -0.00004 -0.00018
67.09538 0.00148 0.00131 0.00137 0.00004 -0.00006 -0.00015
67.36702 0.00093 0.00085 0.00092 -0.00002 -0.00000 -0.00004
67.63866 0.00054 0.00051 0.00054 -0.00002 0.00006 -0.00006
67.91030 0.00028 0.00027 0.00029 0.00000 0.00001 -0.00002
68.18195 0.00020 0.00020 0.00020 -0.00000 0.00000 -0.00001
68.45359 0.00017 0.00017 0.00017 -0.00001 -0.00000 -0.00001
68.72523 0.00015 0.00015 0.00015 -0.00001 -0.00000 -0.00001
68.99687 0.00014 0.00013 0.00014 -0.00001 -0.00000 -0.00001
69.26851 0.00012 0.00012 0.00013 -0.00001 -0.00000 -0.00001
69.54015 0.00012 0.00011 0.00012 -0.00001 -0.00000 -0.00001
69.81179 0.00011 0.00011 0.00011 -0.00001 -0.00000 -0.00001
70.08343 0.00010 0.00010 0.00010 -0.00001 -0.00000 -0.00001
70.35507 0.00010 0.00010 0.00010 -0.00001 -0.00000 -0.00000
70.62672 0.00009 0.00009 0.00009 -0.00001 -0.00000 -0.00000
70.89836 0.00009 0.00009 0.00009 -0.00001 -0.00000 -0.00000
71.17000 0.00008 0.00008 0.00008 -0.00001 -0.00000 -0.00000
71.44164 0.00008 0.00008 0.00008 -0.00001 -0.00000 -0.00000
71.71328 0.00008 0.00008 0.00008 -0.00001 -0.00000 -0.00000
71.98492 0.00007 0.00007 0.00007 -0.00001 -0.00000 -0.00000
72.25656 0.00007 0.00007 0.00007 -0.00001 -0.00000 -0.00000
72.52820 0.00007 0.00007 0.00007 -0.00001 -0.00000 -0.00000
72.79985 0.00006 0.00006 0.00007 -0.00001 -0.00000 -0.00000
73.07149 0.00006 0.00006 0.00006 -0.00001 -0.00000 -0.00000
73.34313 0.00006 0.00006 0.00006 -0.00001 -0.00000 -0.00000
73.61477 0.00006 0.00006 0.00006 -0.00001 -0.00000 -0.00000
73.88641 0.00006 0.00006 0.00006 -0.00001 -0.00000 -0.00000
74.15805 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000
74.42969 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000
74.70133 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000
74.97298 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000
75.24462 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000
75.51626 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000
75.78790 0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00000
76.05954 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000
76.33118 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000
76.60282 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000
76.87446 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000
77.14611 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000
77.41775 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000
77.68939 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000
77.96103 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000
78.23267 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00000
78.50431 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000
78.77595 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000
79.04759 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000
79.31924 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000
79.59088 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000
79.86252 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000
80.13416 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000
80.40580 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000
80.67744 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000
80.94908 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000
81.22072 0.00003 0.00003 0.00003 -0.00001 -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 2.03099 2.08112 2.07193 -0.00891 0.03509 -0.00259
0.27164 2.03140 2.08159 2.07240 -0.00892 0.03512 -0.00261
0.54328 2.03266 2.08301 2.07383 -0.00895 0.03521 -0.00266
0.81492 2.03476 2.08540 2.07623 -0.00901 0.03537 -0.00273
1.08656 2.03773 2.08878 2.07961 -0.00908 0.03558 -0.00285
1.35821 2.04159 2.09316 2.08401 -0.00918 0.03586 -0.00299
1.62985 2.04636 2.09859 2.08946 -0.00930 0.03622 -0.00318
1.90149 2.05209 2.10512 2.09601 -0.00945 0.03664 -0.00341
2.17313 2.05881 2.11280 2.10372 -0.00963 0.03715 -0.00369
2.44477 2.06660 2.12171 2.11267 -0.00984 0.03775 -0.00402
2.71641 2.07553 2.13193 2.12296 -0.01008 0.03844 -0.00442
2.98805 2.08567 2.14358 2.13469 -0.01037 0.03924 -0.00490
3.25969 2.09713 2.15678 2.14800 -0.01070 0.04017 -0.00547
3.53134 2.11005 2.17170 2.16306 -0.01108 0.04125 -0.00614
3.80298 2.12458 2.18854 2.18009 -0.01153 0.04249 -0.00696
4.07462 2.14092 2.20755 2.19936 -0.01205 0.04394 -0.00795
4.34626 2.15932 2.22904 2.22121 -0.01266 0.04563 -0.00916
4.61790 2.18011 2.25345 2.24610 -0.01338 0.04764 -0.01067
4.88954 2.20375 2.28134 2.27466 -0.01425 0.05004 -0.01258
5.16118 2.23087 2.31349 2.30777 -0.01531 0.05296 -0.01505
5.43282 2.26249 2.35113 2.34678 -0.01661 0.05660 -0.01837
5.70447 2.30048 2.39637 2.39402 -0.01821 0.06125 -0.02301
5.97611 2.34937 2.45382 2.45424 -0.02010 0.06754 -0.02967
6.24775 2.38583 2.50533 2.52464 -0.02761 0.08224 -0.04062
6.51939 2.46250 2.60216 2.62339 -0.03586 0.09957 -0.05645
6.79103 2.51633 2.70242 2.72399 -0.04346 0.12861 -0.07629
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75.24462 0.92429 0.92437 0.92462 0.00002 -0.00023 -0.00020
75.51626 0.92496 0.92504 0.92529 0.00002 -0.00023 -0.00020
75.78790 0.92563 0.92570 0.92595 0.00002 -0.00024 -0.00020
76.05954 0.92628 0.92635 0.92660 0.00002 -0.00024 -0.00020
76.33118 0.92692 0.92699 0.92724 0.00002 -0.00024 -0.00019
76.60282 0.92755 0.92762 0.92787 0.00002 -0.00024 -0.00019
76.87446 0.92817 0.92824 0.92849 0.00002 -0.00024 -0.00019
77.14611 0.92879 0.92885 0.92910 0.00002 -0.00024 -0.00019
77.41775 0.92939 0.92946 0.92971 0.00002 -0.00024 -0.00019
77.68939 0.92999 0.93005 0.93030 0.00002 -0.00024 -0.00019
77.96103 0.93058 0.93064 0.93089 0.00002 -0.00024 -0.00019
78.23267 0.93115 0.93122 0.93146 0.00002 -0.00024 -0.00019
78.50431 0.93173 0.93179 0.93203 0.00002 -0.00024 -0.00019
78.77595 0.93229 0.93235 0.93259 0.00002 -0.00024 -0.00018
79.04759 0.93284 0.93290 0.93315 0.00002 -0.00024 -0.00018
79.31924 0.93339 0.93345 0.93369 0.00002 -0.00024 -0.00018
79.59088 0.93393 0.93399 0.93423 0.00002 -0.00024 -0.00018
79.86252 0.93447 0.93452 0.93476 0.00002 -0.00024 -0.00018
80.13416 0.93499 0.93505 0.93529 0.00002 -0.00024 -0.00018
80.40580 0.93551 0.93556 0.93580 0.00002 -0.00024 -0.00018
80.67744 0.93602 0.93607 0.93631 0.00002 -0.00024 -0.00018
80.94908 0.93653 0.93658 0.93682 0.00002 -0.00023 -0.00017
81.22072 0.93703 0.93708 0.93731 0.00002 -0.00023 -0.00017
The outermost node in the dielectric function lies at epsilon= -1.0
--------------------------------------------------------------------------------------------------------
volume of typ 1: 4.7 %
volume of typ 2: 7.6 %
volume of typ 3: 0.4 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.669 1.291 0.076 2.036
2 0.670 1.355 0.069 2.094
3 0.636 1.290 0.135 2.062
4 0.668 1.339 0.082 2.088
5 0.665 1.316 0.073 2.053
6 0.634 1.286 0.136 2.057
7 0.669 1.323 0.079 2.071
8 0.665 1.331 0.083 2.079
9 0.668 1.298 0.076 2.042
10 0.665 1.314 0.082 2.061
11 0.666 1.335 0.083 2.083
12 0.668 1.324 0.081 2.073
13 0.667 1.346 0.084 2.096
14 0.669 1.339 0.082 2.090
15 0.666 1.349 0.082 2.097
16 0.669 1.347 0.081 2.098
17 0.672 1.374 0.080 2.126
18 0.671 1.352 0.081 2.105
19 1.484 3.725 0.012 5.220
20 1.485 3.735 0.012 5.233
21 1.481 3.730 0.012 5.223
22 1.482 3.728 0.011 5.222
23 1.483 3.731 0.012 5.226
24 1.483 3.728 0.012 5.223
25 1.484 3.720 0.012 5.216
26 1.484 3.726 0.012 5.222
27 1.485 3.736 0.013 5.234
28 1.484 3.732 0.012 5.228
29 1.484 3.730 0.012 5.226
30 1.483 3.732 0.012 5.228
31 1.486 3.724 0.013 5.223
32 1.484 3.741 0.011 5.236
33 1.485 3.725 0.012 5.222
34 1.484 3.730 0.012 5.227
35 1.486 3.727 0.012 5.225
36 1.484 3.725 0.012 5.221
37 1.485 3.724 0.012 5.221
38 1.484 3.734 0.013 5.232
39 1.485 3.722 0.012 5.219
40 1.484 3.728 0.012 5.224
41 1.484 3.716 0.012 5.212
42 1.485 3.745 0.013 5.243
43 1.484 3.719 0.012 5.215
44 1.484 3.728 0.012 5.225
45 1.486 3.735 0.012 5.233
46 1.486 3.730 0.012 5.228
47 1.483 3.722 0.012 5.217
48 1.483 3.722 0.012 5.216
49 1.483 3.722 0.011 5.217
50 1.485 3.722 0.012 5.219
51 1.480 3.723 0.011 5.214
52 1.481 3.725 0.011 5.217
53 1.483 3.719 0.011 5.212
54 1.483 3.727 0.011 5.221
55 1.255 2.928 0.020 4.203
56 1.245 2.951 0.019 4.214
57 0.168 0.002 0.000 0.170
58 0.171 0.003 0.000 0.174
--------------------------------------------------
tot 68.21 163.98 2.01 234.21
total amount of memory used by VASP MPI-rank0 750348. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 19635. kBytes
fftplans : 20519. kBytes
grid : 50707. kBytes
one-center: 178. kBytes
wavefun : 629309. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 317.594
User time (sec): 289.255
System time (sec): 28.339
Elapsed time (sec): 318.354
Maximum memory used (kb): 1991012.
Average memory used (kb): N/A
Minor page faults: 145081
Major page faults: 0
Voluntary context switches: 14257