ELPH MODE: Difference between revisions
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Description: Meta tag that selects reasonable defaults for electron-phonon calculations | Description: Meta tag that selects reasonable defaults for electron-phonon calculations | ||
{{Available|6.5.0}} | |||
---- | ---- | ||
The required {{FILE|INCAR}} settings for electron-phonon calculations depend on the type of calculation. | The required {{FILE|INCAR}} settings for electron-phonon calculations depend on the type of calculation. | ||
For example, computing the [[Bandgap renormalization due to electron-phonon coupling|renormalization of the electronic | For example, computing the [[Bandgap renormalization due to electron-phonon coupling|renormalization of the electronic band structure]] requires a different set of options than computing [[Transport coefficients including electron-phonon scattering|transport properties]]. | ||
The {{TAG|ELPH_MODE}} tag can help you get started with electron-phonon calculations by selecting reasonable default values for other {{FILE|INCAR}} tags based on the type of calculation. | The {{TAG|ELPH_MODE}} tag can help you get started with electron-phonon calculations by selecting reasonable default values for other {{FILE|INCAR}} tags based on the type of calculation. | ||
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== Tag options == | == Tag options == | ||
=== {{ | === {{TAG|ELPH_MODE|renorm}} - Band-gap renormalization === | ||
* {{ | * {{TAG|ELPH_RUN|True}} | ||
* {{ | * {{TAG|ELPH_SELFEN_FAN|True}} | ||
* {{ | * {{TAG|ELPH_SELFEN_DW|True}} | ||
* {{ | * {{TAG|ELPH_SELFEN_GAPS|True}} | ||
* {{ | * {{TAG|ELPH_NBANDS|-2}} | ||
* {{ | * {{TAG|ELPH_SELFEN_DELTA|0.01}} | ||
=== {{ | === {{TAG|ELPH_MODE|transport}} - Transport calculation === | ||
* {{ | * {{TAG|ELPH_RUN|True}} | ||
* {{ | * {{TAG|ELPH_TRANSPORT|True}} | ||
* {{ | * {{TAG|ELPH_SELFEN_FAN|True}} | ||
* {{ | * {{TAG|ELPH_SELFEN_DW|False}} | ||
* {{ | * {{TAG|ELPH_SCATTERING_APPROX|serta mrta_lambda}} | ||
* {{ | * {{TAG|ELPH_SELFEN_CARRIER_DEN|-1e21 -1e20 -1e19 -1e18 -1e17 -1e16 0 1e16 1e17 1e18 1e19 1e20 1e21}} | ||
* {{ | * {{TAG|ELPH_SELFEN_DELTA|0}} | ||
* {{TAG|ELPH_SELFEN_IMAG_SKIP|True}} | |||
* {{TAG|ELPH_SELFEN_BROAD_TOL|1e-4}} | |||
* {{TAG|ELPH_WF_REDISTRIBUTE|True}} | |||
==Related tags and articles== | ==Related tags and articles== | ||
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* {{TAG|ELPH_RUN}} | * {{TAG|ELPH_RUN}} | ||
* {{TAG|ELPH_TRANSPORT}} | * {{TAG|ELPH_TRANSPORT}} | ||
* {{TAG|ELPH_TRANSPORT_DRIVER}} | |||
* {{TAG|ELPH_DRIVER}} | * {{TAG|ELPH_DRIVER}} | ||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | [[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | ||
Latest revision as of 08:38, 24 October 2025
ELPH_MODE = [string]
Description: Meta tag that selects reasonable defaults for electron-phonon calculations
| Mind: Available as of VASP 6.5.0 |
The required INCAR settings for electron-phonon calculations depend on the type of calculation. For example, computing the renormalization of the electronic band structure requires a different set of options than computing transport properties. The ELPH_MODE tag can help you get started with electron-phonon calculations by selecting reasonable default values for other INCAR tags based on the type of calculation.
The individual tags that are set by ELPH_MODE can still be overwritten by specifying them explicitly in the INCAR file.
Tag options
ELPH_MODE = renorm - Band-gap renormalization
ELPH_RUN = TrueELPH_SELFEN_FAN = TrueELPH_SELFEN_DW = TrueELPH_SELFEN_GAPS = TrueELPH_NBANDS = -2ELPH_SELFEN_DELTA = 0.01
ELPH_MODE = transport - Transport calculation
ELPH_RUN = TrueELPH_TRANSPORT = TrueELPH_SELFEN_FAN = TrueELPH_SELFEN_DW = FalseELPH_SCATTERING_APPROX = serta mrta_lambdaELPH_SELFEN_CARRIER_DEN = -1e21 -1e20 -1e19 -1e18 -1e17 -1e16 0 1e16 1e17 1e18 1e19 1e20 1e21ELPH_SELFEN_DELTA = 0ELPH_SELFEN_IMAG_SKIP = TrueELPH_SELFEN_BROAD_TOL = 1e-4ELPH_WF_REDISTRIBUTE = True