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khsrali / LTB-Symm

LTB-Symm is a publicly available code that does two things: large scale tight-binding (LTB) calculation of 2D materials, and checks topological symmetries (Symm) of their wave functions.
https://ltb-symm.readthedocs.io
GNU General Public License v3.0
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Relaxed structure #6

Closed khsrali closed 1 year ago

khsrali commented 1 year ago

@LamaKing I get different results than Mattia's for the relaxed structure at magic angle . I remember you said something about the source of Mattia's structures. Do you remember?

LamaKing commented 1 year ago

So, I just meant to be careful as to how to relax the structures. In the PRB (10.1103/PhysRevB.98.235137) they use REBO but in the PRX (10.1103/PhysRevX.9.041010) they use Tersoff. Also, are we using exactly the same supercell as theirs? In any case, I think the relaxation were all done by Davide Mandelli, I think either Erio or Andrea can drop him an email if we need some help.

khsrali commented 1 year ago

Thanks Andrea, the problem now is solved. I understand the minor difference in our results with them is coming from the relaxation. Which at this point, I trust more on Jin's protocol for relaxing than others.