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
Inquiry About EPW Support for Spin-Polarized Calculations (nspin=2)
Moderator: stiwari
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Taifeng Liu
- Posts: 5
- Joined: Fri Sep 20, 2024 8:21 am
- Affiliation: Henan University
Re: Inquiry About EPW Support for Spin-Polarized Calculations (nspin=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 (no 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.
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 (no 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.