ELPH SELFEN GAPS: Difference between revisions

Revision as of 13:07, 19 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.

@@ Line 18: / Line 18: @@
 ==Related tags and articles==
-[[Electron-phonon potential from supercells]],
+[[Bandgap renormalization due to electron-phonon coupling|Bandstructure renormalization]],
-{{TAG | ELPH_SELFEN_BAND_START}},
+{{TAG|ELPH_RUN}},
-{{TAG | ELPH_SELFEN_BAND_STOP}},
+{{TAG|ELPH_SELFEN_BAND_START}},
-{{TAG | ELPH_SELFEN_KPTS}},
+{{TAG|ELPH_SELFEN_BAND_STOP}}.
-{{TAG | ELPH_SELFEN_IKPT}}
 [[Category:INCAR tag]][[Category:Electron-phonon_interactions]]