ELPH SELFEN DELTA: Difference between revisions
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Description: Complex imaginary shift to use when computing the self-energy due to electron-phonon coupling. | Description: Complex imaginary shift to use when computing the self-energy due to electron-phonon coupling. | ||
{{Available|6.5.0}} | |||
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==Related tags and articles== | ==Related tags and articles== | ||
[[Bandgap renormalization due to electron-phonon coupling|Bandstructure renormalization]] | * [[Bandgap renormalization due to electron-phonon coupling|Bandstructure renormalization]] | ||
{{TAG|ELPH_RUN}} | * {{TAG|ELPH_RUN}} | ||
{{TAG|ELPH_SELFEN_GAPS}} | * {{TAG|ELPH_SELFEN_GAPS}} | ||
{{TAG|ELPH_SELFEN_FAN}} | * {{TAG|ELPH_SELFEN_FAN}} | ||
* {{TAG|ELPH_SELFEN_STATIC}} | |||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | [[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | ||
Latest revision as of 14:24, 17 January 2025
ELPH_SELFEN_DELTA = [real array]
Default: ELPH_SELFEN_DELTA = 0.01
Description: Complex imaginary shift to use when computing the self-energy due to electron-phonon coupling.
| Mind: Available as of VASP 6.5.0 |
If the value is set to 0.0 then the tetrahedron method is used to perform the Brillouin zone integrals and evaluate only the imaginary part of the electron self-energy. This is the recommended option for transport calculations.
For bandgap renormalization since one is mainly interested in the real part of the self-energy due to electron-phonon coupling, a small finite value should be used and a dense k point mesh used.
If more than one value is specified, the number of self-energy accumulators is increased such that one exists for each value in this array. It is possible to compute the self-energy using the tetrahedron method and a finite complex shift in the same run.