ELPH SELFEN GAPS: Difference between revisions
(Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_GAPS}} {{TAGDEF|ELPH_SELFEN_GAPS|[logical]|.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 {{FILE|OUTCAR}} file $ grep -A7 'KS-QP gap (meV)' OUTCAR and {{FILE|vaspout.h5}} file un...") |
(Remove elph release banner) |
||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:ELPH_SELFEN_GAPS}} | {{DISPLAYTITLE:ELPH_SELFEN_GAPS}} | ||
{{TAGDEF|ELPH_SELFEN_GAPS|[logical]|.false.}} | {{TAGDEF|ELPH_SELFEN_GAPS|[logical]|.false.}} | ||
Revision as of 14:23, 18 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.