ELPH MODE: Difference between revisions
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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. | ||
Latest revision as of 08:57, 5 February 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 = 0