electron-phonon coupling at Gamma point

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attacc
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Joined: Tue Oct 17, 2017 3:40 pm
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electron-phonon coupling at Gamma point

Post by attacc »

Dear all

I have a simple question about the electron-phonon coupling at Gamma point.
In inhomogeneous systems, for example layered materials, the phonon frequencies and
the electron-phonon coupling at Gamma depend from the direction where they are calculated.

How this direction is decided in EPW?

best
Claudio Attaccalite

sponce
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Posts: 616
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

Re: electron-phonon coupling at Gamma point

Post by sponce »

Dear Claudio,

Sorry for the very late reply.

Exactly at \Gamma, its not decided. The code returns the value of \omega and g without the non-analytical part (exactly what you get from a direct DFPT calculation at \Gamma).

For info, the tolerance on "exactly \Gamma" is 1E-8 in crystal unit.

Hope this helps,
Best,
Samuel
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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