ELPH SELFEN GAPS: Difference between revisions
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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. | 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. | ||
{{Available|6.5.0}} | |||
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Revision as of 14:25, 17 January 2025
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.
| Mind: Available as of VASP 6.5.0 |
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.