ELPH SELFEN KPTS: Difference between revisions

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.

@@ Line 15: / Line 15: @@
 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 user should always check whether the matching found and reported in the {{FILE|OUTCAR}} is correct.
-We strongly recommend our users to carefully check whether the matching found and reported in the {{FILE|OUTCAR}} is correct.
+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.
-This tag can be used in combination with
+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}}.
-{{TAG|ELPH_SELFEN_IKPT}}, {{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.