ELPH SELFEN GAPS: 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_RUN}} | ||
{{TAG|ELPH_SELFEN_BAND_START}} | * {{TAG|ELPH_SELFEN_BAND_START}} | ||
{{TAG|ELPH_SELFEN_BAND_STOP}} | * {{TAG|ELPH_SELFEN_BAND_STOP}} | ||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | [[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | ||
Latest revision as of 14:41, 19 December 2024
ELPH_SELFEN_GAPS = [logical]
Default: ELPH_SELFEN_GAPS = .false.
Description: Find the direct and indirect gaps and the valence and conduction Kohn-Sham states that form it and select to compute their self-energy due to electron-phonon coupling.
This tag additionally activates the reporting of the value of the bandgap renormalization to the OUTCAR file
$ grep -A7 'KS-QP gap (meV)' OUTCAR
and vaspout.h5 file under
$ h5ls -r vaspout.h5 | grep gap_renorm /results/electron_phonon/electrons/self_energy_1/direct_gap_renorm /results/electron_phonon/electrons/self_energy_1/fundamental_gap_renorm`
If instead, the computation of the self-energy for a particular set of states is desired, those can be manually specified using a combination of ELPH_SELFEN_KPTS, ELPH_SELFEN_IKPT, ELPH_SELFEN_BAND_START and ELPH_SELFEN_BAND_STOP.