ELPH RUN: Difference between revisions
No edit summary |
|||
| Line 9: | Line 9: | ||
The most fundamental quantity we compute are the electron-phonon matrix elements. | The most fundamental quantity we compute are the electron-phonon matrix elements. | ||
These can simply be written to file when {{ | These can simply be written to file when {{TAG|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 {{ | Additionally, one can directly use these matrix elements to compute the electron self-energy due to electron-phonon coupling {{TAG|ELPH_DRIVER|EL}}. | ||
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]]. | 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]]. | ||
Latest revision as of 08:06, 24 October 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.