ELPH SELFEN GAPS: Difference between revisions
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This tag additionally activates the reporting of the value of the | This tag additionally activates the reporting of the value of the band-gap renormalization to the standard output, the {{FILE|OUTCAR}} file | ||
$ grep -A7 'KS-QP gap (meV)' OUTCAR | $ grep -A7 'KS-QP gap (meV)' OUTCAR | ||
and {{FILE|vaspout.h5}} file under | and the {{FILE|vaspout.h5}} file under | ||
$ h5ls -r vaspout.h5 | grep gap_renorm | $ h5ls -r vaspout.h5 | grep gap_renorm | ||
/results/electron_phonon/electrons/self_energy_1/direct_gap_renorm | /results/electron_phonon/electrons/self_energy_1/direct_gap_renorm | ||
/results/electron_phonon/electrons/self_energy_1/fundamental_gap_renorm` | /results/electron_phonon/electrons/self_energy_1/fundamental_gap_renorm` | ||
This output is reported once for each [[Electron-phonon_accumulators | electron-phonon accumulator]]. | |||
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 {{TAG|ELPH_SELFEN_KPTS}}, {{TAG|ELPH_SELFEN_IKPT}}, {{TAG|ELPH_SELFEN_BAND_START}} and {{TAG|ELPH_SELFEN_BAND_STOP}}. | 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 {{TAG|ELPH_SELFEN_KPTS}}, {{TAG|ELPH_SELFEN_IKPT}}, {{TAG|ELPH_SELFEN_BAND_START}} and {{TAG|ELPH_SELFEN_BAND_STOP}}. | ||
Revision as of 11:44, 26 February 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 band-gap renormalization to the standard output, the OUTCAR file
$ grep -A7 'KS-QP gap (meV)' OUTCAR
and the 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`
This output is reported once for each electron-phonon accumulator.
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.