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

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

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

Related Tags and Sections

BSE calculations

Examples that use this tag

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