Starting projection for wannerization of BiTeI

General discussion around the EPW software

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zega14
Posts: 14
Joined: Wed Oct 21, 2020 8:05 pm
Affiliation: University of Arkansas

Starting projection for wannerization of BiTeI

Post by zega14 »

Dear All

I hope everyone is doing great. I am new to EPW and I want to do electron-phonon calculation for BiTeI. What starting projections shall I use for Bi, Te, and I excluding the simplest random projection? Thank you.

Sincerely, Zegnet

hlee
Posts: 294
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Starting projection for wannerization of BiTeI

Post by hlee »

Dear zega14:

This type of question needs to be asked in the Wannier90 mailing list.

Shortly speaking, the choice for initial projections is materials-dependent and you need to check the orbital characters in the band manifold you need to consider.

Sincerely,

H. Lee

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