bandunfold for twist TMD heterostructure

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bandunfold for twist TMD heterostructure

Date: 2024/05/08 18:11
Name: Neil Xu <xxh@mail.bnu.edu.cn>: Dear Developer

It is helpful to utilize the band_unfold tool to analysis the TMD heterostructure's electronic structure. I tried to unfold the band of a twist system(MoSe2-WSe2) with 222 atoms and set the Unfolding.ReferenceVectors as a small unit cell with 6 atoms, but program rise error "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!"
Here is map part of my .dat file:
<Unfolding.Map
1 2
2 2
3 2
4 2
5 2
6 2
7 2
8 2
9 2
10 2
11 2
12 2
13 2
14 2
15 2
16 2
17 2
18 2
19 2
20 2
21 2
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 6
39 4
40 3
41 1
42 6
43 4
44 3
45 1
46 6
47 4
48 6
49 4
50 3
51 1
52 6
53 4
54 3
55 1
56 6
57 4
58 3
59 1
60 6
61 4
62 6
63 4
64 3
65 1
66 6
67 4
68 3
69 1
70 6
71 4
72 3
73 1
74 6
75 4
76 3
77 1
78 6
79 4
80 3
81 1
82 6
83 4
84 3
85 1
86 6
87 4
88 3
89 1
90 6
91 4
92 3
93 1
94 6
95 4
96 3
97 1
98 6
99 4
100 3
101 1
102 6
103 4
104 3
105 1
106 6
107 4
108 3
109 1
110 6
111 4
112 3
113 1
114 6
115 4
116 3
117 1
118 6
119 4
120 3
121 1
122 6
123 4
124 3
125 1
126 6
127 4
128 3
129 1
130 6
131 4
132 3
133 1
134 6
135 4
136 3
137 1
138 6
139 4
140 3
141 1
142 6
143 4
144 3
145 1
146 6
147 4
148 3
149 1
150 6
151 4
152 3
153 1
154 6
155 4
156 3
157 1
158 3
159 1
160 6
161 4
162 3
163 1
164 6
165 4
166 3
167 1
168 3
169 1
170 6
171 4
172 3
173 1
174 6
175 4
176 3
177 1
178 6
179 4
180 3
181 1
182 6
183 4
184 3
185 1
186 5
187 5
188 5
189 5
190 5
191 5
192 5
193 5
194 5
195 5
196 5
197 5
198 5
199 5
200 5
201 5
202 5
203 5
204 5
205 5
206 5
207 5
208 5
209 5
210 5
211 5
212 5
213 5
214 5
215 5
216 5
217 5
218 5
219 5
220 5
221 5
222 5
Unfolding.Map>

Page: [1]

Re: bandunfold for twist TMD heterostructure ( No.1 )

Date: 2024/05/08 18:12
Name: Neil Xu <xxh@mail.bnu.edu.cn>

<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Mo 16.2473363 2.7757520 3.7109537 7.00 7.00
2 Mo 15.9668226 6.0543388 3.7469789 7.00 7.00
3 Mo 13.5604908 0.9105925 3.7501764 7.00 7.00
4 Mo 13.2795557 4.1862765 3.7708987 7.00 7.00
5 Mo 13.0130655 7.4652974 3.7911448 7.00 7.00
6 Mo 12.7628486 10.7420611 3.7705344 7.00 7.00
7 Mo 10.5915298 2.3347173 3.7672346 7.00 7.00
8 Mo 10.3152339 5.6083258 3.7885688 7.00 7.00
9 Mo 10.0544746 8.8762239 3.7906704 7.00 7.00
10 Mo 9.8002880 12.1369020 3.7476761 7.00 7.00
11 Mo 9.5306649 15.3988432 3.6885160 7.00 7.00
12 Mo 7.9020512 0.4823948 3.7344832 7.00 7.00
13 Mo 7.6180627 3.7551282 3.7417501 7.00 7.00
14 Mo 7.3434970 7.0198127 3.7644916 7.00 7.00
15 Mo 7.0830100 10.2745528 3.7664416 7.00 7.00
16 Mo 6.8258546 13.5274279 3.7365066 7.00 7.00
17 Mo 4.9295269 1.8871357 3.6835809 7.00 7.00
18 Mo 4.6397369 5.1561840 3.7042087 7.00 7.00
19 Mo 4.3658389 8.4165027 3.7419461 7.00 7.00
20 Mo 4.1102579 11.6707525 3.7599474 7.00 7.00
21 Mo 1.9492654 3.2738524 3.6564404 7.00 7.00
22 Mo 1.6615591 6.5434504 3.6998272 7.00 7.00
23 Mo 1.3975277 9.8107126 3.7484315 7.00 7.00
24 Mo -0.7358535 1.3834724 3.6593896 7.00 7.00
25 Mo -1.0277351 4.6585327 3.6837003 7.00 7.00
26 Mo -1.3015061 7.9361999 3.7351809 7.00 7.00
27 Mo 6.5530808 16.7883026 3.7070199 7.00 7.00
28 Mo 3.8534250 14.9282057 3.7537264 7.00 7.00
29 Mo 1.1477792 13.0761290 3.7665180 7.00 7.00
30 Mo 0.8890862 16.3469052 3.7625959 7.00 7.00
31 Mo -1.5536346 11.2142184 3.7605680 7.00 7.00
32 Mo -1.8040783 14.4920270 3.7498737 7.00 7.00
33 Mo -4.2494730 9.3375830 3.7690973 7.00 7.00
34 Mo -4.4982437 12.6201804 3.7464275 7.00 7.00
35 Mo -4.7631109 15.8987832 3.7043521 7.00 7.00
36 Mo -7.4550062 14.0148011 3.7111771 7.00 7.00
37 Mo 2.2439815 0.0008953 3.6591837 7.00 7.00
38 Se 17.2655249 1.9132172 12.1246161 3.00 3.00
39 Se 17.3131835 1.9258349 8.7538164 3.00 3.00
40 Se 17.3599224 1.2133362 5.3600326 3.00 3.00
41 Se 17.3102210 1.2215296 2.0128068 3.00 3.00
42 Se 14.2973071 0.5033256 12.0713068 3.00 3.00
43 Se 14.3406477 0.5251007 8.6959459 3.00 3.00
44 Se 17.0648482 4.4751556 5.3843696 3.00 3.00
45 Se 17.0234045 4.5100977 2.0344994 3.00 3.00
46 Se 14.5777144 3.7866734 12.0836188 3.00 3.00
47 Se 14.6221033 3.7890165 8.7060681 3.00 3.00
48 Se 14.8595347 7.0538874 12.0682150 3.00 3.00
49 Se 14.8819969 7.0486184 8.6909903 3.00 3.00
50 Se 14.3838098 2.6107206 5.4205795 3.00 3.00
51 Se 14.3380235 2.6337434 2.0676933 3.00 3.00
52 Se 11.6237189 2.3622073 12.0586823 3.00 3.00
53 Se 11.6380574 2.3693819 8.6797391 3.00 3.00
54 Se 14.0967574 5.8883911 5.4505449 3.00 3.00
55 Se 14.0668187 5.9085866 2.0936624 3.00 3.00
56 Se 11.8963064 5.6395098 12.0591591 3.00 3.00
57 Se 11.9079023 5.6360639 8.6790178 3.00 3.00
58 Se 13.8341418 9.1860532 5.4587156 3.00 3.00
59 Se 13.8210319 9.1701440 2.1008945 3.00 3.00
60 Se 12.1615287 8.9009801 12.0577295 3.00 3.00
61 Se 12.1576767 8.9094598 8.6775217 3.00 3.00
62 Se 12.4257988 12.1543830 12.0816546 3.00 3.00
63 Se 12.4069216 12.1888811 8.7045259 3.00 3.00
64 Se 11.6805318 0.7694573 5.4398924 3.00 3.00
65 Se 11.6656090 0.7737146 2.0841063 3.00 3.00
66 Se 8.6756340 0.9432804 12.0700189 3.00 3.00
67 Se 8.6449648 0.9494748 8.6945878 3.00 3.00
68 Se 11.3942387 4.0364475 5.4573614 3.00 3.00
69 Se 11.3903011 4.0540448 2.0998406 3.00 3.00
70 Se 8.9473892 4.2265525 12.0730261 3.00 3.00
71 Se 8.9294809 4.2144144 8.6953029 3.00 3.00
72 Se 11.1257873 7.3171808 5.4753065 3.00 3.00
73 Se 11.1277486 7.3186964 2.1148417 3.00 3.00
74 Se 9.2072301 7.5031782 12.0614924 3.00 3.00
75 Se 9.1971708 7.4897591 8.6804989 3.00 3.00
76 Se 10.8795249 10.6026344 5.4507600 3.00 3.00
77 Se 10.8768150 10.5643672 2.0939577 3.00 3.00
78 Se 9.4584142 10.7650896 12.0664404 3.00 3.00
79 Se 9.4527983 10.7822137 8.6888075 3.00 3.00
80 Se 10.6243583 13.8726374 5.3881966 3.00 3.00
81 Se 10.6125830 13.8231197 2.0369805 3.00 3.00
82 Se 9.7154056 14.0274657 12.1059228 3.00 3.00
83 Se 9.7176673 14.0692365 8.7310570 3.00 3.00
84 Se 8.6877312 2.1968564 5.4231784 3.00 3.00
85 Se 8.7175656 2.1983933 2.0715984 3.00 3.00
86 Se 5.9909865 2.8175167 12.1150319 3.00 3.00
87 Se 5.9520971 2.8028117 8.7426326 3.00 3.00
88 Se 8.4055515 5.4584881 5.4444524 3.00 3.00
89 Se 8.4432408 5.4728790 2.0891125 3.00 3.00
90 Se 6.2576803 6.1088171 12.0913541 3.00 3.00
91 Se 6.2367300 6.0683243 8.7153579 3.00 3.00
92 Se 8.1516617 8.7255570 5.4557798 3.00 3.00
93 Se 8.1747804 8.7259037 2.0979338 3.00 3.00
94 Se 6.5078818 9.3809261 12.0618318 3.00 3.00
95 Se 6.5034330 9.3579305 8.6838028 3.00 3.00
96 Se 7.9127808 11.9888459 5.4273211 3.00 3.00
97 Se 7.9068908 11.9655439 2.0729394 3.00 3.00
98 Se 6.7521807 12.6448284 12.0650536 3.00 3.00
99 Se 6.7681842 12.6599706 8.6874452 3.00 3.00
100 Se 7.6591275 15.2449575 5.3823823 3.00 3.00
101 Se 7.6242384 15.2238308 2.0313706 3.00 3.00
102 Se 7.0054276 15.9129364 12.0999095 3.00 3.00
103 Se 7.0456540 15.9477330 8.7255019 3.00 3.00
104 Se 5.9966264 0.3453914 5.3808359 3.00 3.00
105 Se 6.0360818 0.3228012 2.0277389 3.00 3.00
106 Se 3.0074870 1.4173692 12.1532850 3.00 3.00
107 Se 2.9836663 1.4206284 8.7840138 3.00 3.00
108 Se 5.7022164 3.6006622 5.3816957 3.00 3.00
109 Se 5.7515165 3.6122225 2.0310831 3.00 3.00
110 Se 3.2915544 4.7124365 12.1342864 3.00 3.00
111 Se 3.2779587 4.6718378 8.7643490 3.00 3.00
112 Se 5.4257396 6.8551195 5.4117019 3.00 3.00
113 Se 5.4710332 6.8815790 2.0599354 3.00 3.00
114 Se 3.5568103 7.9951472 12.0832197 3.00 3.00
115 Se 3.5544740 7.9425982 8.7058862 3.00 3.00
116 Se 5.1800690 10.1134643 5.4360762 3.00 3.00
117 Se 5.1972912 10.1275636 2.0797203 3.00 3.00
118 Se 3.8057334 11.2570659 12.0444408 3.00 3.00
119 Se 3.8159135 11.2369090 8.6655914 3.00 3.00
120 Se 4.9452869 13.3740304 5.4290748 3.00 3.00
121 Se 4.9239840 13.3720709 2.0735061 3.00 3.00
122 Se 4.0528642 14.5149630 12.0465637 3.00 3.00
123 Se 4.0789624 14.5320232 8.6684773 3.00 3.00
124 Se 3.0279986 1.7254411 5.3318505 3.00 3.00
125 Se 3.0522941 1.7212419 1.9859990 3.00 3.00
126 Se 0.2997777 3.3147277 12.1531365 3.00 3.00
127 Se 0.3155540 3.2967228 8.7848118 3.00 3.00
128 Se 2.7331496 4.9755394 5.3551043 3.00 3.00
129 Se 2.7612068 5.0108993 2.0075104 3.00 3.00
130 Se 0.5859894 6.5982101 12.1099883 3.00 3.00
131 Se 0.5989988 6.5513209 8.7375594 3.00 3.00
132 Se 2.4593408 8.2372197 5.4044698 3.00 3.00
133 Se 2.4829750 8.2754063 2.0530048 3.00 3.00
134 Se 0.8550519 9.8604547 12.0539963 3.00 3.00
135 Se 0.8576169 9.8238053 8.6764088 3.00 3.00
136 Se 2.2159412 11.5100386 5.4398890 3.00 3.00
137 Se 2.2204102 11.5246608 2.0826645 3.00 3.00
138 Se 1.1091794 13.1092867 12.0312103 3.00 3.00
139 Se 1.1067873 13.1066900 8.6488522 3.00 3.00
140 Se 0.0677509 3.0927465 5.3313085 3.00 3.00
141 Se 0.0522863 3.1151018 1.9860510 3.00 3.00
142 Se -2.4020281 5.1978016 12.1108805 3.00 3.00
143 Se -2.3646436 5.1783910 8.7386881 3.00 3.00
144 Se -0.2262948 6.3550716 5.3763849 3.00 3.00
145 Se -0.2319930 6.3997153 2.0268342 3.00 3.00
146 Se -2.1182214 8.4603385 12.0706326 3.00 3.00
147 Se -2.1070245 8.4361264 8.6952566 3.00 3.00
148 Se -0.4933153 9.6409523 5.4276574 3.00 3.00
149 Se -0.4889430 9.6619351 2.0721358 3.00 3.00
150 Se -1.8489508 11.7046171 12.0459960 3.00 3.00
151 Se -1.8676574 11.7022047 8.6664635 3.00 3.00
152 Se -3.1768721 7.7595762 5.4278457 3.00 3.00
153 Se -3.1965606 7.7815512 2.0748817 3.00 3.00
154 Se -4.8251136 10.3023621 12.0615292 3.00 3.00
155 Se -4.8365739 10.3120147 8.6818800 3.00 3.00
156 Se 4.6871050 16.6324597 5.4144616 3.00 3.00
157 Se 4.6424901 16.6355537 2.0605617 3.00 3.00
158 Se 1.9706976 14.7841025 5.4426329 3.00 3.00
159 Se 1.9580055 14.7821234 2.0868811 3.00 3.00
160 Se 1.3709916 16.3706632 12.0419875 3.00 3.00
161 Se 1.3744684 16.3852635 8.6623163 3.00 3.00
162 Se -0.7430238 12.9327477 5.4399412 3.00 3.00
163 Se -0.7335190 12.9216683 2.0830209 3.00 3.00
164 Se -1.5797831 14.9555257 12.0521425 3.00 3.00
165 Se -1.6119825 14.9704990 8.6743879 3.00 3.00
166 Se -1.0048860 16.2156889 5.4267721 3.00 3.00
167 Se -0.9881011 16.1987275 2.0728092 3.00 3.00
168 Se -3.4366883 11.0648355 5.4376055 3.00 3.00
169 Se -3.4353002 11.0448027 2.0823617 3.00 3.00
170 Se -4.5506252 13.5502335 12.0781364 3.00 3.00
171 Se -4.5899725 13.5791605 8.7012935 3.00 3.00
172 Se -3.6964541 14.3583981 5.4085649 3.00 3.00
173 Se -3.6767759 14.3199346 2.0566620 3.00 3.00
174 Se -4.2692063 16.8172157 12.1071692 3.00 3.00
175 Se -4.3181357 16.8342090 8.7331470 3.00 3.00
176 Se -6.3799428 12.4836769 5.4191680 3.00 3.00
177 Se -6.3787783 12.4319190 2.0654091 3.00 3.00
178 Se -7.2584112 15.4171192 12.1268113 3.00 3.00
179 Se -7.2853799 15.4553411 8.7551438 3.00 3.00
180 Se -6.6548110 15.7577540 5.3605735 3.00 3.00
181 Se -6.6396454 15.7106064 2.0116221 3.00 3.00
182 Se 0.0097744 0.0221177 12.1492724 3.00 3.00
183 Se 0.0227514 0.0480310 8.7794172 3.00 3.00
184 Se -9.6143926 17.1280217 5.3341503 3.00 3.00
185 Se -9.6315868 17.1042785 1.9890313 3.00 3.00
186 W 16.2053963 0.3607170 10.4138691 6.00 6.00
187 W 16.4872781 3.6337692 10.4236102 6.00 6.00
188 W 13.5178260 2.2265268 10.3800087 6.00 6.00
189 W 13.7898533 5.4944568 10.3785370 6.00 6.00
190 W 14.0498840 8.7549335 10.3695606 6.00 6.00
191 W 10.5495193 0.8046022 10.3624176 6.00 6.00
192 W 10.8251548 4.0767053 10.3707271 6.00 6.00
193 W 11.0877834 7.3459670 10.3657337 6.00 6.00
194 W 11.3435751 10.6147763 10.3768659 6.00 6.00
195 W 11.6054450 13.8834289 10.4201216 6.00 6.00
196 W 7.8588003 2.6613024 10.3977820 6.00 6.00
197 W 8.1314470 5.9350468 10.3849436 6.00 6.00
198 W 8.3894910 9.2104353 10.3703285 6.00 6.00
199 W 8.6451425 12.4889154 10.3895701 6.00 6.00
200 W 8.9124906 15.7646856 10.4377212 6.00 6.00
201 W 4.8849535 1.2567288 10.4452241 6.00 6.00
202 W 5.1704350 4.5299916 10.4321411 6.00 6.00
203 W 5.4379166 7.8068664 10.3887705 6.00 6.00
204 W 5.6944453 11.0872583 10.3632508 6.00 6.00
205 W 5.9518743 14.3677655 10.3784331 6.00 6.00
206 W 2.1963851 3.1393074 10.4717253 6.00 6.00
207 W 2.4786624 6.4119608 10.4264241 6.00 6.00
208 W 2.7422191 9.6841718 10.3662597 6.00 6.00
209 W 2.9951374 12.9591312 10.3423900 6.00 6.00
210 W -0.7820958 1.7535920 10.4666905 6.00 6.00
211 W -0.4952125 5.0235858 10.4451854 6.00 6.00
212 W -0.2229457 8.2876342 10.3887040 6.00 6.00
213 W 0.0335243 11.5506736 10.3458450 6.00 6.00
214 W -3.1976736 6.8963268 10.3953948 6.00 6.00
215 W -2.9380112 10.1526472 10.3657830 6.00 6.00
216 W 3.2601470 16.2358005 10.3582593 6.00 6.00
217 W 0.2950884 14.8172334 10.3441133 6.00 6.00
218 W -2.6772288 13.4101536 10.3647119 6.00 6.00
219 W -2.4028243 16.6749798 10.3862126 6.00 6.00
220 W -5.6506308 12.0132587 10.3830945 6.00 6.00
221 W -5.3798619 15.2754228 10.4200745 6.00 6.00
222 W -8.0733638 17.1533290 10.4668772 6.00 6.00
Atoms.SpeciesAndCoordinates>

Re: bandunfold for twist TMD heterostructure ( No.2 )

Date: 2024/05/08 18:12
Name: Neil Xu <xxh@mail.bnu.edu.cn>

Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
19.9588935 -0.0000038 0.0000000
-9.9794501 17.2851491 0.0000000
0.0000000 0.0000000 30.0000000
Atoms.UnitVectors>
<Unfolding.ReferenceVectors
3.2816527601588596 -0.0000033495901844 0.0000000000000000
-1.6408292810422305 2.8419929882030388 0.0000000000000000
0.0000000000000000 0.0000000000000000 30.0000000000000000
Unfolding.ReferenceVectors>

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