ELPH RUN: Difference between revisions
(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...") |
(Remove elph release banner) |
||
Line 1: | Line 1: | ||
{{DISPLAYTITLE:ELPH_RUN}} | {{DISPLAYTITLE:ELPH_RUN}} | ||
{{TAGDEF|ELPH_RUN|[logical]|.false.}} | {{TAGDEF|ELPH_RUN|[logical]|.false.}} |
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.