KPOINT BSE: Difference between revisions

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{{DISPLAYTITLE:KPOINT_BSE}}
{{TAGDEF|KPOINT_BSE|[integer] (optionally [integer],[integer],[integer])}}
{{TAGDEF|KPOINT_BSE|[integer] (optionally [integer],[integer],[integer])}}


Descprition: The flag {{TAG|KPOINT_BSE}} allows to calculate the dielectric matrix at one of the  kpoints used to sample the Brillouin zone.
Description: {{TAG|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
In the simplest form, one can specify


   KPOINT_BSE = index_of_k-point
   KPOINT_BSE = index_of_k-point


It is best to select the desired k-point from the list of k-points in the {{TAG|OUTCAR}} file. Additionally a shift by an arbitrary reciprocal lattice vector can be supplied by specifying three additional integer numbers:
Select the desired k point from the list of k points in the {{TAG|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
   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
This allows calculating the dielectric function at a k point outside of the first Brillouin zone corresponding to


<math> \bold{k} + n_{1} \bold{b}_{1}+ n_{2} \bold{b}_{2} + n_{3} \bold{b}_{3} </math>
:<math> \bold{k} + n_{1} \bold{b}_{1}+ n_{2} \bold{b}_{2} + n_{3} \bold{b}_{3} </math>


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 Tags and Sections ==
== Related tags and articles ==
{{TAG|BSE calculations}}
{{TAG|BSE calculations}}


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[[Category:INCAR]][[Category:Many-Body Perturbation Theory]] [[Category:BSE]]
[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:Bethe-Salpeter equations]]

Latest revision as of 12:09, 7 April 2022

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

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


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 calculating 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.

Related tags and articles

BSE calculations

Examples that use this tag