KPOINT BSE: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:KPOINT_BSE}} | |||
{{TAGDEF|KPOINT_BSE|[integer] (optionally [integer],[integer],[integer])}} | {{TAGDEF|KPOINT_BSE|[integer] (optionally [integer],[integer],[integer])}} | ||
| Line 17: | Line 19: | ||
where <math>\bold{b}_{i}</math> are the reciprocal lattice vectors of the unit cell. | where <math>\bold{b}_{i}</math> are the reciprocal lattice vectors of the unit cell. | ||
== Related | == Related tags and articles == | ||
{{TAG|BSE calculations}} | {{TAG|BSE calculations}} | ||
| Line 23: | Line 25: | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Many-Body Perturbation Theory]] [[Category:BSE]] | [[Category:INCAR tags]][[Category:Many-Body Perturbation Theory]] [[Category:BSE]] | ||
Revision as of 16:43, 6 April 2022
KPOINT_BSE = [integer] (optionally [integer],[integer],[integer])
Descprition: The flag KPOINT_BSE allows to calculate the dielectric matrix at one of the kpoints used to sample the Brillouin zone.
In the simplest form one can specify
KPOINT_BSE = index_of_k-point
It is best to select the desired k-point from the list of k-points in the OUTCAR file. Additionally a shift by an arbitrary reciprocal lattice vector can be supplied by specifying three additional integer numbers:
KPOINT_BSE = index_of_k-point n1 n2 n3
This allows to calculate the dielectric function at a k-point outside of the first Brillouin zone corresponding to
where are the reciprocal lattice vectors of the unit cell.