Band unfolding with rotated structures |
- Date: 2024/06/21 00:20
- Name: Antonio Crepaldi
<antonio.crepaldi.lanza@gmail.com>
- Dear OpenMX developers and users,
I'm trying to unfold the bandstructure of a monolayer MoS2 supercell that is not an integer multiple of the unit cell (i.e. it is not an NxN supercell).
While I do not have problems with NxN supercells, when considering this rotated supercell, unfortunately, the code results in
Cannot assign atoms in the reference cell properly! Could be due to more than one same atom in the reference cell!
Check the input file, maybe the structure is highly disordered or you need to set the reference origin by yourself!
What am I missing? I don't think the unfolding routine only applies to integer supercells. Could you please provide me with some hint and help?
Thank you very much!
Antonio
Here is my input file for the unfolding:
System.CurrrentDirectory ./
System.Name MoS2_sc
level.of.stdout 1
level.of.fileout 1
Species.Number 2
<Definition.of.Atomic.Species
S S7.0-s2p2d1f1 S_PBE19
Mo Mo7.0-s3p2d2 Mo_PBE19
Definition.of.Atomic.Species>
Atoms.Number 63
Atoms.SpeciesAndCoordinates.Unit Ang
<Atoms.SpeciesAndCoordinates
1 S 6.9574281 10.8453293 12.5796000 3.0 3.0
2 S 15.3058743 12.0503659 12.5796000 3.0 3.0
3 S 1.7394666 0.6027713 12.5796000 3.0 3.0
4 S 17.3929858 6.0253095 12.5796000 3.0 3.0
5 S 15.3058743 3.6153628 12.5796000 3.0 3.0
6 S 13.2186897 1.2052896 12.5796000 3.0 3.0
7 S 18.4367973 11.4478476 12.5796000 3.0 3.0
8 S 16.3495397 9.0379009 12.5796000 3.0 3.0
9 S 14.2623550 6.6278277 12.5796000 3.0 3.0
10 S 12.1753166 4.2177546 12.5796000 3.0 3.0
11 S 10.0880589 1.8078079 12.5796000 3.0 3.0
12 S 4.8701704 8.4353826 12.5796000 3.0 3.0
13 S 13.2187627 9.6404192 12.5796000 3.0 3.0
14 S 10.0880589 10.2428110 12.5796000 3.0 3.0
15 S 11.1315781 7.2303460 12.5796000 3.0 3.0
16 S 5.9137628 5.4227912 12.5796000 3.0 3.0
17 S 8.0009474 7.8328643 12.5796000 3.0 3.0
18 S 3.8266512 3.0128445 12.5796000 3.0 3.0
19 S 4.8702435 0.0002531 12.5796000 3.0 3.0
20 S 6.9572820 2.4103262 12.5796000 3.0 3.0
21 S 9.0443935 4.8202729 12.5796000 3.0 3.0
22 S 4.8701704 8.4353826 9.4204000 3.0 3.0
23 S 11.1315781 7.2303460 9.4204000 3.0 3.0
24 S 17.3929858 6.0253095 9.4204000 3.0 3.0
25 S 1.7394666 0.6027713 9.4204000 3.0 3.0
26 S 3.8266512 3.0128445 9.4204000 3.0 3.0
27 S 5.9137628 5.4227912 9.4204000 3.0 3.0
28 S 8.0009474 7.8328643 9.4204000 3.0 3.0
29 S 6.9574281 10.8453293 9.4204000 3.0 3.0
30 S 4.8702435 0.0002531 9.4204000 3.0 3.0
31 S 6.9572820 2.4103262 9.4204000 3.0 3.0
32 S 9.0443935 4.8202729 9.4204000 3.0 3.0
33 S 10.0880589 10.2428110 9.4204000 3.0 3.0
34 S 13.2187627 9.6404192 9.4204000 3.0 3.0
35 S 10.0880589 1.8078079 9.4204000 3.0 3.0
36 S 12.1753166 4.2177546 9.4204000 3.0 3.0
37 S 15.3058743 3.6153628 9.4204000 3.0 3.0
38 S 14.2623550 6.6278277 9.4204000 3.0 3.0
39 S 16.3495397 9.0379009 9.4204000 3.0 3.0
40 S 18.4367973 11.4478476 9.4204000 3.0 3.0
41 S 13.2186897 1.2052896 9.4204000 3.0 3.0
42 S 15.3058743 12.0503659 9.4204000 3.0 3.0
43 Mo 8.6961642 11.4473415 11.0000000 7.0 7.0
44 Mo 10.7832757 5.4222851 11.0000000 7.0 7.0
45 Mo 3.4782757 1.2046570 11.0000000 7.0 7.0
46 Mo 5.5654604 3.6147302 11.0000000 7.0 7.0
47 Mo 7.6524988 6.0248034 11.0000000 7.0 7.0
48 Mo 9.7396104 8.4347500 11.0000000 7.0 7.0
49 Mo 11.8267950 10.8448232 11.0000000 7.0 7.0
50 Mo 6.6089796 0.6022652 11.0000000 7.0 7.0
51 Mo 8.6960911 3.0122119 11.0000000 7.0 7.0
52 Mo 16.0010912 7.2298399 11.0000000 7.0 7.0
53 Mo 12.8703873 7.8322317 11.0000000 7.0 7.0
54 Mo 14.9575719 10.2423049 11.0000000 7.0 7.0
55 Mo 17.0447565 12.6523780 11.0000000 7.0 7.0
56 Mo 11.8268680 2.4096936 11.0000000 7.0 7.0
57 Mo 18.0882027 9.6397866 11.0000000 7.0 7.0
58 Mo 20.1753873 12.0498598 11.0000000 7.0 7.0
59 Mo 14.9574989 1.8071753 11.0000000 7.0 7.0
60 Mo 17.0446835 4.2172485 11.0000000 7.0 7.0
61 Mo 4.5218680 6.6273216 11.0000000 7.0 7.0
62 Mo 6.6089796 9.0372683 11.0000000 7.0 7.0
63 Mo 13.9139066 4.8197668 11.0000000 7.0 7.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
14.6100000 0.0000000 0.0000000
7.3050000 12.6526311 0.0000000
0.0000000 0.0000000 25.0000000
Atoms.UnitVectors>
scf.restart on
orbitalOpt.Force.Skip on
scf.XcType GGA-PBE
scf.SpinPolarization nc
scf.SpinOrbit.Coupling on # On|Off, default=off
scf.ElectronicTemperature 300.0
scf.energycutoff 220.0
scf.maxIter 100
scf.EigenvalueSolver band
scf.Kgrid 1 1 1
scf.Mixing.Type rmm-diish #rmm-diisk
scf.Init.Mixing.Weight 0.001
scf.Min.Mixing.Weight 0.0001
scf.Max.Mixing.Weight 0.3
scf.Mixing.History 60
scf.Mixing.StartPulay 40
scf.Mixing.EveryPulay 1 # default=5
scf.criterion 1.0e-7
scf.dftD on # on|off, default=off
version.dftD 3 # 2|3, default=2
DFTD3.damp bj # zero|bj, default=bj
DFTD.Unit AU # Ang|AU
DFTD.rcut_dftD 100.0 # default=100 (DFTD.Unit)
DFTD.cncut_dftD 40 # default=40 (DFTD.Unit)
DFTD.IntDirection 1 1 1 # default=1 1 1 (1:on 0:off)
<Unfolding.ReferenceVectors
3.1880000 0.000000 0.000000
1.5940000 2.760889 0.000000
0.0000000 0.000000 25.000000
Unfolding.ReferenceVectors>
<Unfolding.Map
1 1
2 1
3 1
4 1
5 1
6 1
7 1
8 1
9 1
10 1
11 1
12 1
13 1
14 1
15 1
16 1
17 1
18 1
19 1
20 1
21 1
22 2
23 2
24 2
25 2
26 2
27 2
28 2
29 2
30 2
31 2
32 2
33 2
34 2
35 2
36 2
37 2
38 2
39 2
40 2
41 2
42 2
43 3
44 3
45 3
46 3
47 3
48 3
49 3
50 3
51 3
52 3
53 3
54 3
55 3
56 3
57 3
58 3
59 3
60 3
61 3
62 3
63 3
Unfolding.Map>
Unfolding.Electronic.Band on # on|off, default=off
Unfolding.LowerBound -8.0 # default=-10 eV
Unfolding.UpperBound 8.0 # default= 10 eV
Unfolding.Nkpoint 4
<Unfolding.kpoint
G 0.00000000000 0.00000000000 0.0000000000
K 0.33333333333 0.33333333333 0.0000000000
M 0.50000000000 0.00000000000 0.0000000000
G 0.00000000000 0.00000000000 0.0000000000
Unfolding.kpoint>
Unfolding.desired_totalnkpt 30
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