EPW calculations for a magnetic structure

Discussion around electron-phonon

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EPW calculations for a magnetic structure

Post by Nasrin »

Dear EPW developers and users,

I have a magnetic structure with a defect. I know that EPW doesn't support magnetic calculations. If I do my electronic and phononic calculations in magnetic state, does it have influence on the accuracy of my epw calculations (I want to calculate electron-phonon coupling in my structure)?
Also, EPW doesn't support HSE functional. If I do only the electronic part of my calculation using HSE to get comparable electronic bandgap to experiment, does it lead to more accurate EPW calculation to obtain electron-phonon coupling?

Best regards,

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Re: EPW calculations for a magnetic structure

Post by sponce »

Dear Nasrin,

Indeed EPW does not support magnetic calculations.
You can try running EPW without magnetism as an approximation.

You can read external eigenvalues (.eig files), such as from calculations made with HSE.
It will not impact the electron-phonon matrix element directly but will have an impact on other physical properties that depend on eigenvalues (e.g. mobility, superconductivity etc).
In other words, it depend on what you want to compute.

Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com

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