Request for suggestions on my 64-atom SiC supercell band structure calculation |
- Date: 2026/03/17 18:32
- Name: Wuyi.He
<Wuyi.He23@student.xjtlu.edu.cn>
- References: https://c.wss.ink/f/jfroz9yhvo3
- Dear team,
I would like to ask for some advice on my 64-atom SiC supercell band structure calculation.
My professor suggested that I post my parameter-setting file together with my band structure result and a literature result here, so that I can get feedback on possible modifications.
In this calculation, I used two k-path segments, and I will paste the data from my SiC.dat file directly in the comment below. I have also shared my own band structure figure and a literature figure for comparison in the URL link.
System.CurrrentDirectory ./
System.Name SiC
level.of.stdout 1
level.of.fileout 1
Filename.scfout SiC.scfout
DATA.PATH /gpfs/work/chips/wuyihe23/openmx3.9/DFT_DATA19
Species.Number 2
<Definition.of.Atomic.Species
C C6.0-s3p2d2 C_PBE19
Si Si7.0-s3p3d2 Si_PBE19
Definition.of.Atomic.Species>
Atoms.Number 64
Atoms.SpeciesAndCoordinates.Unit Frac # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0.125000000 0.125000000 0.125000000 2.0 2.0
2 C 0.375000000 0.375000000 0.125000000 2.0 2.0
3 C 0.375000000 0.125000000 0.375000000 2.0 2.0
4 C 0.125000000 0.375000000 0.375000000 2.0 2.0
5 C 0.625000000 0.125000000 0.125000000 2.0 2.0
6 C 0.875000000 0.375000000 0.125000000 2.0 2.0
7 C 0.875000000 0.125000000 0.375000000 2.0 2.0
8 C 0.625000000 0.375000000 0.375000000 2.0 2.0
9 C 0.125000000 0.625000000 0.125000000 2.0 2.0
10 C 0.375000000 0.875000000 0.125000000 2.0 2.0
11 C 0.375000000 0.625000000 0.375000000 2.0 2.0
12 C 0.125000000 0.875000000 0.375000000 2.0 2.0
13 C 0.625000000 0.625000000 0.125000000 2.0 2.0
14 C 0.875000000 0.875000000 0.125000000 2.0 2.0
15 C 0.875000000 0.625000000 0.375000000 2.0 2.0
16 C 0.625000000 0.875000000 0.375000000 2.0 2.0
17 C 0.125000000 0.125000000 0.625000000 2.0 2.0
18 C 0.375000000 0.375000000 0.625000000 2.0 2.0
19 C 0.375000000 0.125000000 0.875000000 2.0 2.0
20 C 0.125000000 0.375000000 0.875000000 2.0 2.0
21 C 0.625000000 0.125000000 0.625000000 2.0 2.0
22 C 0.875000000 0.375000000 0.625000000 2.0 2.0
23 C 0.875000000 0.125000000 0.875000000 2.0 2.0
24 C 0.625000000 0.375000000 0.875000000 2.0 2.0
25 C 0.125000000 0.625000000 0.625000000 2.0 2.0
26 C 0.375000000 0.875000000 0.625000000 2.0 2.0
27 C 0.375000000 0.625000000 0.875000000 2.0 2.0
28 C 0.125000000 0.875000000 0.875000000 2.0 2.0
29 C 0.625000000 0.625000000 0.625000000 2.0 2.0
30 C 0.875000000 0.875000000 0.625000000 2.0 2.0
31 C 0.875000000 0.625000000 0.875000000 2.0 2.0
32 C 0.625000000 0.875000000 0.875000000 2.0 2.0
33 Si 0.000000000 0.000000000 0.000000000 2.0 2.0
34 Si 0.000000000 0.250000000 0.250000000 2.0 2.0
35 Si 0.250000000 0.000000000 0.250000000 2.0 2.0
36 Si 0.250000000 0.250000000 0.000000000 2.0 2.0
37 Si 0.500000000 0.000000000 0.000000000 2.0 2.0
38 Si 0.500000000 0.250000000 0.250000000 2.0 2.0
39 Si 0.750000000 0.000000000 0.250000000 2.0 2.0
40 Si 0.750000000 0.250000000 0.000000000 2.0 2.0
41 Si 0.000000000 0.500000000 0.000000000 2.0 2.0
42 Si 0.000000000 0.750000000 0.250000000 2.0 2.0
43 Si 0.250000000 0.500000000 0.250000000 2.0 2.0
44 Si 0.250000000 0.750000000 0.000000000 2.0 2.0
45 Si 0.500000000 0.500000000 0.000000000 2.0 2.0
46 Si 0.500000000 0.750000000 0.250000000 2.0 2.0
47 Si 0.750000000 0.500000000 0.250000000 2.0 2.0
48 Si 0.750000000 0.750000000 0.000000000 2.0 2.0
49 Si 0.000000000 0.000000000 0.500000000 2.0 2.0
50 Si 0.000000000 0.250000000 0.750000000 2.0 2.0
51 Si 0.250000000 0.000000000 0.750000000 2.0 2.0
52 Si 0.250000000 0.250000000 0.500000000 2.0 2.0
53 Si 0.500000000 0.000000000 0.500000000 2.0 2.0
54 Si 0.500000000 0.250000000 0.750000000 2.0 2.0
55 Si 0.750000000 0.000000000 0.750000000 2.0 2.0
56 Si 0.750000000 0.250000000 0.500000000 2.0 2.0
57 Si 0.000000000 0.500000000 0.500000000 2.0 2.0
58 Si 0.000000000 0.750000000 0.750000000 2.0 2.0
59 Si 0.250000000 0.500000000 0.750000000 2.0 2.0
60 Si 0.250000000 0.750000000 0.500000000 2.0 2.0
61 Si 0.500000000 0.500000000 0.500000000 2.0 2.0
62 Si 0.500000000 0.750000000 0.750000000 2.0 2.0
63 Si 0.750000000 0.500000000 0.750000000 2.0 2.0
64 Si 0.750000000 0.750000000 0.500000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
8.6960000992 0.0000000000 0.0000000000
0.0000000000 8.6960000992 0.0000000000
0.0000000000 0.0000000000 8.6960000992
Atoms.UnitVectors>
scf.XcType GGA-PBE
scf.SpinPolarization Off
scf.SpinOrbit.Coupling Off
scf.ElectronicTemperature 300.0
scf.energycutoff 350.0
scf.maxIter 400
scf.EigenvalueSolver Band
scf.Kgrid 12 12 12
scf.Mixing.Type rmm-diish
scf.Min.Mixing.Weight 0.005
scf.Max.Mixing.Weight 0.300
scf.Mixing.History 20
scf.Mixing.StartPulay 7
scf.Mixing.EveryPulay 1
scf.criterion 1.0e-7
scf.lapack.dste dstevx
scf.Constraint.NC.Spin Off
scf.Constraint.NC.Spin.v 0.5
scf.restart off
scf.dftD on
MD.Type nomd
MD.maxIter 1
MD.TimeStep 1
MD.Opt.criterion 1.0e-5
MO.fileout off
num.HOMOs 4
num.LUMOs 1
HS.fileout off
Dos.fileout off
Dos.Erange -20.0 20.0
Dos.Kgrid 11 11 1
Band.dispersion on
Band.Nkpath 2
<Band.kpath
200 0.0 0.0 0.0 0.5 0.0 0.5 Gamma X
200 0.5 0.0 0.5 0.625 0.25 0.625 X U
Band.kpath>
The second kpath:
<Band.kpath
200 0.375 0.375 0.75 0.0 0.0 0.0 K Gamma
200 0.0 0.0 0.0 0.5 0.5 0.5 Gamma L
200 0.5 0.5 0.5 0.5 0.25 0.75 L W
200 0.5 0.25 0.75 0.5 0.0 0.5 W X
Band.kpath>
Could anyone please have a look and let me know:
- if my parameter settings are appropriate,
- if the chosen k-path is suitable for a 64-atom SiC supercell,
- if the band structure trend and band gap look reasonable,
- and what I should modify if something looks wrong?
From my current converted band data, the estimated band gap is about 1.339 eV, while the literature value is 2.646 eV. Since my present band structure was plotted using two k-path segments for a 64-atom SiC supercell, I am not fully sure whether this difference is mainly caused by the supercell/k-path choice, the calculation settings, or my interpretation of the band edges. I would really appreciate any suggestions on this point.
Any advice would be very helpful. Thank you in advance.
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