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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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Normal vector is global #5

Closed khsrali closed 1 year ago

khsrali commented 1 year ago

We have to implement a normal vector as function of position. This is essential for buckled structure.

LamaKing commented 1 year ago

Somewhat cryptic comment. What do you mean by global normal vector? Which then becomes "as a function of the position" in the comment...

khsrali commented 1 year ago

A normal vector to the plain is required to calculate deviation from \pi bond. to \sigma bond. So far we were estimating ez=(0,0,1) as a normal vector across the whole bi-layer. This approximation works well for non buckled or bend structure. Once any of these deformation is introduced, we needed to estimate ez(x,y). I recently implemented this feature.