ELPH SELFEN IKPT: Difference between revisions
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{{DISPLAYTITLE:ELPH_SELFEN_IKPT}} | {{DISPLAYTITLE:ELPH_SELFEN_IKPT}} | ||
{{TAGDEF|ELPH_SELFEN_IKPT|[real array]|All k-points}} | {{TAGDEF|ELPH_SELFEN_IKPT|[real array]|All k-points}} | ||
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{{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. | {{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 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}}. | |||
Latest revision as of 14:26, 18 December 2024
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.