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...") |
(→Related tags and articles: Add transport tag to related info) |
||
| (3 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:ELPH_RUN}} | {{DISPLAYTITLE:ELPH_RUN}} | ||
{{TAGDEF|ELPH_RUN|[logical]|.false.}} | {{TAGDEF|ELPH_RUN|[logical]|.false.}} | ||
| Line 11: | Line 10: | ||
These can simply be written to file when {{TAGO|ELPH_DRIVER|MELS}} for further post-processing. | 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 compute the electron self-energy due to electron-phonon coupling {{TAGO|ELPH_DRIVER|EL}}. | Additionally, one can directly use these matrix elements to compute the electron self-energy due to electron-phonon coupling {{TAGO|ELPH_DRIVER|EL}}. | ||
The self-energy can in turn be used to compute the [[Bandgap_renormalization_due_to_electron-phonon_coupling|electronic | The self-energy can in turn be used to compute the [[Bandgap_renormalization_due_to_electron-phonon_coupling|renormalization of the electronic bandstructure]] or [[Transport_coefficients_including_electron-phonon_scattering|transport coefficients involving electron-phonon scattering]]. | ||
Additionally, the tag {{TAG|ELPH_MODE}} sets defaults for other {{FILE|INCAR}} tags depending on the quantities of interest. | Additionally, the tag {{TAG|ELPH_MODE}} sets defaults for other {{FILE|INCAR}} tags depending on the quantities of interest. | ||
==Related tags and articles== | |||
* [[Bandgap renormalization due to electron-phonon coupling|Bandstructure renormalization]] | |||
* [[Transport coefficients including electron-phonon scattering|Transport calculations]] | |||
* {{TAG|ELPH_TRANSPORT}} | |||
* {{TAG|ELPH_MODE}} | |||
* {{TAG|ELPH_DRIVER}} | |||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | |||
Latest revision as of 15:11, 20 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 renormalization of the electronic bandstructure or transport coefficients involving electron-phonon scattering.
Additionally, the tag ELPH_MODE sets defaults for other INCAR tags depending on the quantities of interest.