Inquiry About EPW Support for Spin-Polarized Calculations (nspin=2)

General
1

Dear Developers,

I would like to investigate polarons in a magnetic material (e.g., MnO₂) using EPW, which requires spin-polarized calculations (nspin=2). However, it appears that EPW currently does not support nspin=2 configurations, though it does support spin-orbit coupling (SOC) calculations. Could you confirm whether this is indeed the case?

Thank you for your time and assistance!

Best regards,
Taifeng

2

Hello Taifeng,

It is true that EPW currently does not support spin-polarized calculations. There are ongoing efforts in that direction and hopefully in the later half of this year we might have support for spin-polarized calculations inside EPW.

However, you can include the spin-polarized bands (not the el-ph matrix) by supplying EPW with the “.eig” file for each spin, and perform two-separate calculations for each spins.

Best regards,
Sabya.