from Wannier orbitals to Bloch

[AmirhTalebi]

Dear EPW users

I am using EPW to find electron-phonon coupling for my system. I was wondering if somebody in this forum knows about my question:

"Is it possible to get electron phonon coupling matrix elements in Bloch basis" in this method?

Best regards and thanks
Amir

[hlee]

Dear Amir:

Yes, you can calculate the electron-phonon coupling matrix elements in the Bloch basis on both coarse grids (the same "regular" grids on which you performed non-self-consistent calculations) and fine grids (after generalized Wannier-Fourier interpolation).

For details, please read the EPW technical papers at (1) https://www.sciencedirect.com/science/a ... via%3Dihub or (2) https://www.sciencedirect.com/science/a ... via%3Dihub .

Sincerely,

H. Lee

[AmirhTalebi]

Dear H. Lee

thanks a lot for your reply and the papers.
However, from a practical point of view , is there any flag or suitable tutorial which I can apply/follow and find the e-phonon matrix elements in Bloch basis ?!
Or maybe as my last choice I have to write a script for that?


Best regards,

Amir

[hpaudya1]

Hi Amirh,

In addition to the Lee's suggestion, I would like to recommend you to go through the materials that we have form School 2018;
https://docs.epw-code.org/doc/School2018.html

I think Wednesday (Hands-on 1) may be helpful to find your answer.

Best,
Hari Paudyal