ELPH SELFEN IKPT: Difference between revisions
(Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_IKPT}} {{TAGDEF|ELPH_SELFEN_IKPT|[real array]|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 {{FILE|KPOINTS_ELPH}}. ---- For example, to select to compute for 4 different <b>k</b> points we specify their index in the {{FILE|INCAR}} file {{TAGBL|ELPH_SELFEN_IKPT}} = 1 3 6 8 This tag can be u...") |
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This tag can be used in combination with | This tag can be used in combination with | ||
{{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 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 09:10, 17 October 2024
Warning: This page is under construction! This page contains information about the upcoming VASP 6.5.0 release. Content on this page is subject to change and may be missing important information.
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.