ELPH_SELFEN_GAPS

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Revision as of 15:22, 30 September 2024 by Miranda.henrique (talk | contribs) (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...")
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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.

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