ELPH SELFEN KPTS: Difference between revisions
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{{TAGDEF|ELPH_SELFEN_KPTS|[real array]|All k-points}} | {{TAGDEF|ELPH_SELFEN_KPTS|[real array]|All k-points}} | ||
Description: | Description: Computes the electron self-energy due to electron-phonon for a list of k-points specified by their fractional coordinates. | ||
---- | ---- | ||
For example, to select | For example, to select 4 different <b>k</b>-points we specify their coordinates in the {{FILE|INCAR}} file | ||
{{TAGBL|ELPH_SELFEN_KPTS}} = \ | |||
{{TAGBL| | 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 {{FILE|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 matching of the user input coordinates with the ones generated from the {{FILE|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. | ||
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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}}. | 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}}. | ||
==Related tags and articles== | |||
* {{TAG|ELPH_RUN}} | |||
* {{FILE|KPOINTS_ELPH}} | |||
* {{TAG|ELPH_SELFEN_GAPS}} | |||
* {{TAG|ELPH_SELFEN_BAND_START}} | |||
* {{TAG|ELPH_SELFEN_BAND_STOP}} | |||
* {{TAG|ELPH_SELFEN_IKPT}} | |||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | |||
Latest revision as of 14:35, 19 December 2024
ELPH_SELFEN_KPTS = [real array]
Default: ELPH_SELFEN_KPTS = All k-points
Description: Computes the electron self-energy due to electron-phonon for a list of k-points specified by their fractional coordinates.
For example, to select 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.