Dear All
I am trying to calculate the JDOS for gold. For this I have first
optimized the gold unit cell configuration and then introduced +2.5 to
-2.5% volume changes in the optimized unit cell. I have run the
calculations for all of the configurations created and calculated JDOS for
all of them. My interest is in the JDOS in 2.5 to 5 eV energy range. The
problem is that I find a very very sharp peak in the JDOS at around 3 eV
energy and this is a feture present in all the calculations. It shows
continuous variations in the magnitude and position as the volume is
varied. I understand that this kind of sharp peak can come because of the
contributions from parallel bands or from degeneracy in the bands at ~3
eV, but there are not many such features in the energy range in question.
Please can any body help me understand the origin of this peak or whether
it is an artefact of calculation? I have attached the structure, in1,
inop, injoint and inkram files along with a plot of JDOS for your perusal.
With regards
Sharat Chandra
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Gold optimized
F LATTICE,NONEQUIV.ATOMS: 1225_Fm-3m
MODE OF CALC=RELA unit=ang
7.794745 7.794745 7.794745 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Au NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 79.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
1
1 0 0 0.0000000
0 0-1 0.0000000
0-1 0 0.0000000
2
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
3
-1 0 0 0.0000000
0 0-1 0.0000000
0-1 0 0.0000000
4
0 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
5
0 0 1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
6
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
7
0 0 1 0.0000000
1 0 0 0.0000000
0-1 0 0.0000000
8
0 1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
9
0 0 1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
10
0 1 0 0.0000000
0 0-1 0.0000000
1 0 0 0.0000000
11
0 0 1 0.0000000
0-1 0 0.0000000
1 0 0 0.0000000
12
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
13
0-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
14
0 0-1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
15
0 0-1 0.0000000
1 0 0 0.0000000
0-1 0 0.0000000
16
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
17
-1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
18
1 0 0 0.0000000
0 0 1 0.0000000
0-1 0 0.0000000
19
-1 0 0 0.0000000
0 0 1 0.0000000
0-1 0 0.0000000
20
0-1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
21
0 0-1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
22
0-1 0 0.0000000
0 0-1 0.0000000
1 0 0 0.0000000
23
0 0-1 0.0000000
0-1 0 0.0000000
1 0 0 0.0000000
24
0 0 1 0.0000000
0 1 0 0.0000000
-1 0 0 0.0000000
25
0 1 0 0.0000000
0 0 1 0.0000000
-1 0 0 0.0000000
26
0 0 1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
27
0 1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
28
1 0 0 0.0000000
0 0-1 0.0000000
0 1 0 0.0000000
29
-1 0 0 0.0000000
0 0-1 0.0000000
0 1 0 0.0000000
30
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
31
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
32
0 0 1 0.0000000
-1 0 0 0.0000000
0 1 0 0.0000000
33
0 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
34
0 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
35
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
36
0 0-1 0.0000000
0 1 0 0.0000000
-1 0 0 0.0000000
37
0-1 0 0.0000000
0 0 1 0.0000000
-1 0 0 0.0000000
38
0 0-1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
39
0-1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
40
0 0-1 0.0000000
-1 0 0 0.0000000
0 1 0 0.0000000
41
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
42
0 0-1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
43
0-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
44
1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
45
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
46
-1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
47
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
48
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WFFIL (WFPRI, SUPWF)
9.00 12 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -3.77 0.005 STOP 1
2 0.30 0.010 CONT 1
0 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 3.5 emin/emax window
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10000 1 number of k-points, first k-point
-0.5 3.5 Emin, Emax for matrix elements
3 number of choices (columns in *outmat) - 0: MME into case.mme
1 Re xx
2 Re yy
3 Re zz
OFF ON/OFF writes MME to unit 4
Choices:
1......Re <x><x>
2......Re <y><y>
3......Re <z><z>
4......Re <x><y>
5......Re <x><z>
6......Re <y><z>
7......Im <x><y>
8......Im <x><z>
9......Im <y><z>
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1 20 : LOWER AND UPPER BANDINDEX
0.0000 0.00010 0.5000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV : output units eV / ryd / cm-1
1 : SWITCH
3 : NUMBER OF COLUMNS
0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY)
SWITCH:
0...JOINTDOS FOR EACH BAND COMBINATION
1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
2...DOS FOR EACH BAND
3...DOS AS SUM OVER ALL BANDS
4...Im(EPSILON)
5...Im(EPSILON) for each band combination
6...INTRABAND contributions
7...INTRABAND contributions including band analysis
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0.1 Gamma: broadening of interband spectrum
0.0 energy shift (scissors operator)
0 add intraband contributions? yes/no: 1/0
8.9162 8.9162 8.9162 plasma frequencies (from joint, opt 6)
0.20 0.20 0.20 Gammas for Drude terms