KPOINT BSE - Revision history

Huebsch at 12:51, 27 March 2026

2026-03-27T12:51:17Z

← Older revision		Revision as of 12:51, 27 March 2026
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	== Related tags and articles ==		== Related tags and articles ==
	~~{{TAG\|~~BSE calculations}}		[[BSE calculations]],

	{{sc\|KPOINT_BSE\|~~Examples~~\|~~Examples~~ that use this tag}}		{{sc\|KPOINT_BSE\|HowTo\|Workflows that use this tag}}
	~~----~~

	[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:Bethe-Salpeter equations]]		[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:Bethe-Salpeter equations]]

Liebetreu at 14:22, 14 October 2025

2025-10-14T14:22:54Z

← Older revision		Revision as of 14:22, 14 October 2025
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	This allows calculating 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> \mathbf{k} + n_{1} \mathbf{b}_{1}+ n_{2} \mathbf{b}_{2} + n_{3} \mathbf{b}_{3} </math>

	where <math>\~~bold~~{b}_{i}</math> are the reciprocal-lattice vectors of the unit cell.		where <math>\mathbf{b}_{i}</math> are the reciprocal-lattice vectors of the unit cell.
	{{NB\|warning\|We strongly recommend using {{TAG\|ANTIRES}}{{=}}2 for the finite wavevector calculations. The Tamm-Dancoff approximation can lead to unphysical results for the dielectric function at a finite wavevector.\|}}		{{NB\|warning\|We strongly recommend using {{TAG\|ANTIRES}}{{=}}2 for the finite wavevector calculations. The Tamm-Dancoff approximation can lead to unphysical results for the dielectric function at a finite wavevector.\|}}

Tal at 17:02, 5 February 2025

2025-02-05T17:02:35Z

← Older revision		Revision as of 17:02, 5 February 2025
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	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.
			{{NB\|warning\|We strongly recommend using {{TAG\|ANTIRES}}{{=}}2 for the finite wavevector calculations. The Tamm-Dancoff approximation can lead to unphysical results for the dielectric function at a finite wavevector.\|}}

	== Related tags and articles ==		== Related tags and articles ==

Huebsch at 12:09, 7 April 2022

2022-04-07T12:09:22Z

← Older revision		Revision as of 12:09, 7 April 2022
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	Description: {{TAG\|KPOINT_BSE}} specifies the k-point index at which VASP calculates the dielectric matrix.		Description: {{TAG\|KPOINT_BSE}} specifies the k-point index at which VASP calculates the dielectric matrix.
	----		----
	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
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	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>

Huebsch at 12:09, 7 April 2022

2022-04-07T12:09:04Z

← Older revision		Revision as of 12:09, 7 April 2022
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	----		----

	[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:Bethe-~~Salpether~~ equations]]		[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:Bethe-Salpeter equations]]

Huebsch at 12:08, 7 April 2022

2022-04-07T12:08:53Z

← Older revision		Revision as of 12:08, 7 April 2022
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	{{DISPLAYTITLE:KPOINT_BSE}}		{{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.
	----		----
	In the simplest form one can specify		In the simplest form one can specify
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	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 to calculate 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 articles ==		== Related tags and articles ==
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	----		----

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

Karsai: /* Related tags and articles */

2022-04-07T06:48:11Z

Karsai at 16:43, 6 April 2022

2022-04-06T16:43:46Z

← Older revision		Revision as of 16:43, 6 April 2022
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	This allows to calculate the dielectric function at a k-point outside of the first Brillouin zone corresponding to		This allows to calculate 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.

Karsai at 16:43, 6 April 2022

2022-04-06T16:43:29Z

← Older revision		Revision as of 16:43, 6 April 2022
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			{{DISPLAYTITLE:KPOINT_BSE}}

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

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	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 tags]][[Category:Many-Body Perturbation Theory]] [[Category:BSE]]

Karsai at 08:15, 27 April 2021

2021-04-27T08:15:30Z

← Older revision		Revision as of 08:15, 27 April 2021
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	KPOINT_BSE = index_of_k-point n1 n2 n3		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		This allows to calculate 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>

← Older revision		Revision as of 06:48, 7 April 2022
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	----		----

	[[Category:INCAR ~~tags~~]][[Category:Many-Body Perturbation Theory]] [[Category:BSE]]		[[Category:INCAR tag]][[Category:Many-Body Perturbation Theory]] [[Category:BSE]]