ELPH SELFEN IKPT: Difference between revisions

Latest revision as of 09:10, 17 October 2024

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ELPH_SELFEN_IKPT = [real array]
Default: ELPH_SELFEN_IKPT = All k-points

Description: Compute the electron self-energy due to electron-phonon for a list of k-points specified by their index in the irreducible Brillouin zone generated from KPOINTS_ELPH.

For example, to select to compute for 4 different k points we specify their index in the INCAR file

ELPH_SELFEN_IKPT = 1 3 6 8

This tag can be used in combination with ELPH_SELFEN_BAND_START and ELPH_SELFEN_BAND_STOP to select the calculation of the electron-phonon self-energy for a particular set of k points and bands. Instead of specifying the indexes of the k points in the irreducible Brillouin zone, one can specify their reduced coordinates with ELPH_SELFEN_KPTS.

Instead of specifying the index of the k point appearing the in irreducible Brillouin zone, one can specify the reduced coordinates of the desired k-points using ELPH_SELFEN_KPTS.

@@ Line 14: / Line 14: @@
 {{TAG|ELPH_SELFEN_BAND_START}} and {{TAG|ELPH_SELFEN_BAND_STOP}} to select the calculation of the electron-phonon self-energy for a particular set of <b>k</b> points and bands.
 Instead of specifying the indexes of the <b>k</b> points in the irreducible Brillouin zone, one can specify their reduced coordinates with {{TAG|ELPH_SELFEN_KPTS}}.
+Instead of specifying the index of the <b>k</b> point appearing the in irreducible Brillouin zone, one can specify the reduced coordinates of the desired k-points using {{TAG|ELPH_SELFEN_KPTS}}.