KPOINT BSE

KPOINT_BSE = [integer] (optionally [integer],[integer],[integer]) 

Description: KPOINT_BSE specifies the k-point index at which VASP calculates the dielectric matrix.

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In the simplest form one can specify

  KPOINT_BSE = index_of_k-point

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

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

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

Related tags and articles

BSE calculations

Examples that use this tag

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