ELPH SELFEN KPTS: Difference between revisions
(Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_KPTS}} {{TAGDEF|ELPH_SELFEN_KPTS|[real array]|All k-points}} Description: Compute the electron self-energy due to electron-phonon for a list of k-points specified by their reduced coordinates. ---- For example, to select to compute for 4 different <b>k</b> points we specify their coordinates in the {{FILE|INCAR}} file {{TAGBL|ELPH SELFEN KPTS}} = 0.0 0.0 0.0\ 0.5 0.5 0.0\ 0.5 0....") |
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The user should always check whether the matching found and reported in the {{FILE|OUTCAR}} is correct. | The user should always check whether the matching found and reported in the {{FILE|OUTCAR}} is correct. | ||
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. | ||
Instead of specifying the reduced coordinates, one can specify the index of the <b>k</b> point appearing the in irreducible Brillouin zone list using {{TAG|ELPH_SELFEN_IKPT}}. | |||
Latest revision as of 09:09, 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_KPTS = [real array]
Default: ELPH_SELFEN_KPTS = All k-points
Description: Compute the electron self-energy due to electron-phonon for a list of k-points specified by their reduced coordinates.
For example, to select to compute for 4 different k points we specify their coordinates in the INCAR file
ELPH SELFEN KPTS = 0.0 0.0 0.0\ 0.5 0.5 0.0\ 0.5 0.5 0.0\ 0.5 0.75 0.25
The matching of the user input coordinates with the ones generated from the KPOINTS_ELPH file in VASP is done by looking at the closest point in the full Brillouin zone, which is then mapped to the point in the irreducible Brillouin zone. The user should always check whether the matching found and reported in the OUTCAR is correct.
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 reduced coordinates, one can specify the index of the k point appearing the in irreducible Brillouin zone list using ELPH_SELFEN_IKPT.