KPOINT BSE

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.

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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 the calculate the dielectric function at a k-point outside the first Brillouin zone corresponding to

${\mathbf {k}}+n_{1}{\mathbf {b}}_{1}+n_{2}{\mathbf {b}}_{2}+n_{3}{\mathbf {b}}_{3}$

where ${\mathbf {b}}_{i}$ are the reciprocal lattice vectors of the unit cell.

Related Tags and Sections

BSE calculations

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