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quanshengwu / wannier_tools

WannierTools: An open-source software package for novel topological materials. Full documentation:
http://www.wanniertools.org
GNU General Public License v3.0
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Problem in using wanniertools- how to get correct structure? #108

Open good-mood-everyday opened 1 year ago

good-mood-everyday commented 1 year ago

I'm learning to use wanniertool and I found the biggest problem is getting the correct structure. I ran the example of Bi2Se3 and can easily get correct results. There's also no problem with the wt.in input file. But I don't know how this structure is obtained since it's not the usual primitive cell and the POSCAR-rotated I got is different. Below is my procedure and results.

I first downloaded Bi2Se3 from materials project and then used vaspkit to get the primitive cell. The (111) axis here should be the (001) direction of the conventional unit cell. Primitive Cell
1.00000000000000
2.0869746724003688 1.2049153889022781 9.6215819796344633 -2.0869746724003688 1.2049153889022781 9.6215819796344633 0.0000000000000001 -2.4098307778045660 9.6215819796344633 Bi Se 2 3 Direct 0.4001345084031698 0.4001345084031698 0.4001345084031698 0.5998654915968302 0.5998654915968302 0.5998654915968302 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2124976050510696 0.2124976050510696 0.2124976050510696 0.7875023949489304 0.7875023949489304 0.7875023949489304

image

Then I used this structure to get the wannier function and then used wanniertool. I set the SURFACE card as 1 -1 0 0 1 -1 so that this is the (0001) surface of Bi2Se3. But the result POSCAR-rotated and other figures are different from the example, which means this is wrong.

Rotated POSCAR by SURFACE card in wt.in by WannierTools 1.0 4.173949 0.000000 0.000000 -2.086975 3.614746 0.000000 0.000000 -2.409831 9.621582 Bi Se 2 3 Direct 0.400135 0.800269 0.200404 Bi 0.599865 0.199731 0.799596 Bi 0.000000 0.000000 0.000000 Se 0.212498 0.424995 0.637493 Se 0.787502 0.575005 0.362507 Se

surfdos_l

Can someone help on this? I think if the structure is correct, the following results should all be correct?

quanshengwu commented 1 year ago

Please shift the third coordinate of the atoms' position in POSCAR-rotated by 0.5 such that there is no dangling bond on the surface.

Here is the modified POSCAR-rotate


Rotated POSCAR by SURFACE card in wt.in by WannierTools
1.0
4.173949 0.000000 0.000000
-2.086975 3.614746 0.000000
0.000000 -2.409831 9.621582
Bi Se
2 3
Direct
0.400135 0.800269 0.700404 Bi
0.599865 0.199731 0.299596 Bi
0.000000 0.000000 0.500000 Se
0.212498 0.424995 0.137493 Se
0.787502 0.575005 0.862507 Se