ELPH RUN: Difference between revisions
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Description: Select whether to run and electron-phonon calculation. | Description: Select whether to run and electron-phonon calculation. | ||
{{Available|6.5.0}} | |||
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* [[Bandgap renormalization due to electron-phonon coupling|Bandstructure renormalization]] | * [[Bandgap renormalization due to electron-phonon coupling|Bandstructure renormalization]] | ||
* [[Transport coefficients including electron-phonon scattering|Transport calculations]] | * [[Transport coefficients including electron-phonon scattering|Transport calculations]] | ||
* {{TAG|ELPH_TRANSPORT}} | |||
* {{TAG|ELPH_MODE}} | * {{TAG|ELPH_MODE}} | ||
* {{TAG|ELPH_DRIVER}} | * {{TAG|ELPH_DRIVER}} | ||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | [[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | ||
Latest revision as of 14:23, 17 January 2025
ELPH_RUN = [logical]
Default: ELPH_RUN = .false.
Description: Select whether to run and electron-phonon calculation.
| Mind: Available as of VASP 6.5.0 |
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.