ELPH SELFEN IKPT: Difference between revisions
(Add related info and categories) |
(Add availability notice) |
||
| Line 3: | Line 3: | ||
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}}. | 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}}. | ||
{{Available|6.5.0}} | |||
---- | ---- | ||
Latest revision as of 14:26, 17 January 2025
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.
| Mind: Available as of VASP 6.5.0 |
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.