ELPH MODE: Difference between revisions
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* {{TAGO|ELPH_SELFEN_CARRIER_DEN|-1e21 -1e20 -1e19 -1e18 -1e17 -1e16 0 1e16 1e17 1e18 1e19 1e20 1e21}} | * {{TAGO|ELPH_SELFEN_CARRIER_DEN|-1e21 -1e20 -1e19 -1e18 -1e17 -1e16 0 1e16 1e17 1e18 1e19 1e20 1e21}} | ||
* {{TAGO|ELPH_SELFEN_DELTA|0}} | * {{TAGO|ELPH_SELFEN_DELTA|0}} | ||
<!--* {{TAGO|ELPH_SELFEN_IMAG_SKIP|True}} | |||
* {{TAGO|ELPH_SELFEN_BROAD_TOL|1e-4}} | |||
* {{TAGO|ELPH_WF_REDISTRIBUTE|True}}--> | |||
==Related tags and articles== | ==Related tags and articles== | ||
Revision as of 15:03, 16 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 = 0