ELPH_SELFEN_GAPS

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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.