ELPH RUN: Difference between revisions

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(Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_RUN}} {{TAGDEF|ELPH_RUN|[logical]|.false.}} Description: Select whether to run and electron-phonon calculation. ---- This flag determined whether an electron-phonon calculation should be performed. The most fundamental quantity we compute are the electron-phonon matrix elements. These can simply be written to file when {{TAGO|ELPH_DRIVER|MELS}} for further post-processing. Additionally, one can directly use these matrix elements to...")
 
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Revision as of 14:26, 18 December 2024

ELPH_RUN = [logical]
Default: ELPH_RUN = .false. 

Description: Select whether to run and electron-phonon calculation.


This flag determined whether an electron-phonon calculation should be performed. The most fundamental quantity we compute are the electron-phonon matrix elements.

These can simply be written to file when ELPH_DRIVER = MELS for further post-processing. Additionally, one can directly use these matrix elements to compute the electron self-energy due to electron-phonon coupling ELPH_DRIVER = EL. The self-energy can in turn be used to compute the electronic bands renormalization or transport coefficients with electron-phonon scattering.

Additionally, the tag ELPH_MODE sets defaults for other INCAR tags depending on the quantities of interest.