ELPH SELFEN DELTA: Difference between revisions
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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_SELFEN_GAPS}}, | |||
{{TAG|ELPH_SELFEN_FAN}} | |||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | [[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | ||
Revision as of 13:07, 19 December 2024
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.
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.
Related tags and articles
Bandstructure renormalization, ELPH_RUN, ELPH_SELFEN_GAPS, ELPH_SELFEN_FAN