KSPACING - Revision history

Huebsch at 15:05, 20 March 2026

2026-03-20T15:05:29Z

← Older revision		Revision as of 15:05, 20 March 2026
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	{{TAGDEF\|KSPACING\|[real]\|0.5}}		{{TAGDEF\|KSPACING\|[real]\|0.5}}
	Description: ~~The {{TAG\|KSPACING}} tag determines the number of~~ k points if the {{FILE\|KPOINTS}} file is not present.
			Description: Spacing between '''k''' points in automatically generated mesh if the {{FILE\|KPOINTS}} file is not present.

	----		----

	{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\AA^{-1}</math>. The number of k points increases when the spacing is decreased.		{{TAG\|KSPACING}} is the smallest allowed spacing between '''k''' points in units of <math>\AA^{-1}</math>. The number of '''k''' points increases when the spacing is decreased.
	The number of k points in the direction of the first, second and third reciprocal lattice
	vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>		The number of '''k''' points in the direction of the first, second and third reciprocal lattice
	~~with~~ <math>\mathrm{ceiling}( x )</math> ~~being the ceiling function which~~ returns the least integer that is equal or		vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>,
	larger than <math>x</math>. ~~In this equation~~, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.		where <math>\mathrm{ceiling}( x )</math> returns the least integer that is equal or
	The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA}}~~=True~~ (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA}}~~=False~~, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.		larger than <math>x</math>. Here, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.
	{{NB\|mind\|~~This implementation~~ is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file~~.}}~~
	~~If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as~~		The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA\|T}} (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA\|F}}, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.
	~~<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>~~		{{NB\|mind\|The definition of <math> N_i</math> is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file. We recommend using the {{TAG\|KSPACING}} tag and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.}}
	~~and rounding it to the nearest integer~~. We recommend using the {{TAG\|KSPACING}} tag ~~in the {{FILE\|INCAR}} file~~
	and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.

	== Related tags and articles ==		== Related tags and articles ==
	Tags: {{TAG\|KGAMMA}}, {{TAG\|~~KPOINTS_OPT~~}}		Tags: {{TAG\|KGAMMA}}, {{TAG\|KSPACING_OPT}}

	Files: {{FILE\|KPOINTS}}		Files: {{FILE\|KPOINTS}}, {{FILE\|KPOINTS_OPT}}

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

	[[Category:INCAR tag]][[Category:Crystal momentum]]		[[Category:INCAR tag]][[Category:Crystal momentum]]

Huebsch: Remove DISPLAYTITLE (no underscore in name); reword description to "The {{TAG|KSPACING}} tag determines…"

2026-03-20T14:54:10Z

Remove DISPLAYTITLE (no underscore in name); reword description to "The {{TAG|KSPACING}} tag determines…"

← Older revision		Revision as of 14:54, 20 March 2026
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	{{TAGDEF\|KSPACING\|[real]\|0.5}}		{{TAGDEF\|KSPACING\|[real]\|0.5}}
	~~{{DISPLAYTITLE:KSPACING}}~~		Description: The {{TAG\|KSPACING}} tag determines the number of k points if the {{FILE\|KPOINTS}} file is not present.
	Description: The ~~tag~~ {{TAG\|KSPACING}} determines the number of k points if the {{FILE\|KPOINTS}} file is not present.

	----		----

Huebsch: Add missing DISPLAYTITLE; fix double space and TAG→FILE in Description; remove deprecated pre-category ----; group Related tags section

2026-03-20T14:53:52Z

Add missing DISPLAYTITLE; fix double space and TAG→FILE in Description; remove deprecated pre-category ----; group Related tags section

← Older revision		Revision as of 14:53, 20 March 2026
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	{{TAGDEF\|KSPACING\|[real]\|0.5}}		{{TAGDEF\|KSPACING\|[real]\|0.5}}
			{{DISPLAYTITLE:KSPACING}}
	Description: The tag {{TAG\|KSPACING}} determines the number of k points if the {{~~TAG~~\|KPOINTS}} file		Description: The tag {{TAG\|KSPACING}} determines the number of k points if the {{FILE\|KPOINTS}} file is not present.
	is not present.

	----		----

	{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\AA^{-1}</math>. The number of k points increases when the spacing is decreased.		{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\AA^{-1}</math>. The number of k points increases when the spacing is decreased.
	The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>		The number of k points in the direction of the first, second and third reciprocal lattice
	with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.		vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>
	The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.		with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or
	{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}		larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.
	If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as		The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.
			{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}
			If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as
	<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>		<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>
	and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file		and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file
	and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.		and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|KGAMMA}}, {{~~FILE~~\|~~KPOINTS~~}}, {{~~TAG~~\|~~KPOINTS_OPT~~}}		Tags: {{TAG\|KGAMMA}}, {{TAG\|KPOINTS_OPT}}

			Files: {{FILE\|KPOINTS}}

	{{sc\|KSPACING\|Examples\|Examples that use this tag}}		{{sc\|KSPACING\|Examples\|Examples that use this tag}}
	~~----~~

	[[Category:INCAR tag]][[Category:Crystal momentum]]		[[Category:INCAR tag]][[Category:Crystal momentum]]

Miranda.henrique at 10:58, 20 March 2026

2026-03-20T10:58:33Z

← Older revision		Revision as of 10:58, 20 March 2026
Line 17:		Line 17:

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|KGAMMA}}, {{FILE\|KPOINTS}}		{{TAG\|KGAMMA}}, {{FILE\|KPOINTS}}, {{TAG\|KPOINTS_OPT}}

	{{sc\|KSPACING\|Examples\|Examples that use this tag}}		{{sc\|KSPACING\|Examples\|Examples that use this tag}}

Miranda.henrique: Undo revision 35257 by Miranda.henrique (talk)

2026-03-20T10:46:53Z

Undo revision 35257 by Miranda.henrique (talk)

← Older revision		Revision as of 10:46, 20 March 2026
Line 6:		Line 6:
	----		----

	{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\\AA^{-1}</math>. The number of k points increases when the spacing is decreased.		{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\AA^{-1}</math>. The number of k points increases when the spacing is decreased.
	The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \\mathrm{max}(1, \\mathrm{ceiling}( \| \\mathbf{b}_i\| 2\\pi / \\mathrm{KSPACING} ))</math>		The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>
	with <math>\\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \\mathbf{b}_i </math> are the reciprocal lattice vectors <math> \\mathbf{b}_i \\mathbf{a}_j = \\delta_{ij} </math>.		with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.
	The generated grid is centered at the <math>\\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\\Gamma</math> point as done for Monkhorst-Pack grids.		The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.
	{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}		{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}
	If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as		If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as
	<math> N_i= \\mathrm{int}(\\mathrm{max}(1, R_k\| \\mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\\pi/\\mathrm{KSPACING}</math>		<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>
	and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file		and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file
	and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.		and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.

	== Related tags and articles ==		== Related tags and articles ==
	~~{{TAG\|KSPACING_OPT}},~~ {{TAG\|KGAMMA}}, {{FILE\|KPOINTS}}		{{TAG\|KGAMMA}}, {{FILE\|KPOINTS}}

	{{sc\|KSPACING\|Examples\|Examples that use this tag}}		{{sc\|KSPACING\|Examples\|Examples that use this tag}}

Miranda.henrique: Added link to KSPACING_OPT in related tags section

2026-03-20T10:43:35Z

Added link to KSPACING_OPT in related tags section

← Older revision		Revision as of 10:43, 20 March 2026
Line 6:		Line 6:
	----		----

	{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\AA^{-1}</math>. The number of k points increases when the spacing is decreased.		{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\\AA^{-1}</math>. The number of k points increases when the spacing is decreased.
	The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>		The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \\mathrm{max}(1, \\mathrm{ceiling}( \| \\mathbf{b}_i\| 2\\pi / \\mathrm{KSPACING} ))</math>
	with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.		with <math>\\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \\mathbf{b}_i </math> are the reciprocal lattice vectors <math> \\mathbf{b}_i \\mathbf{a}_j = \\delta_{ij} </math>.
	The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.		The generated grid is centered at the <math>\\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\\Gamma</math> point as done for Monkhorst-Pack grids.
	{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}		{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}
	If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as		If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as
	<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>		<math> N_i= \\mathrm{int}(\\mathrm{max}(1, R_k\| \\mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\\pi/\\mathrm{KSPACING}</math>
	and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file		and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file
	and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.		and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|KGAMMA}}, {{FILE\|KPOINTS}}		{{TAG\|KSPACING_OPT}}, {{TAG\|KGAMMA}}, {{FILE\|KPOINTS}}

	{{sc\|KSPACING\|Examples\|Examples that use this tag}}		{{sc\|KSPACING\|Examples\|Examples that use this tag}}

Huebsch at 11:34, 21 October 2024

2024-10-21T11:34:14Z

← Older revision		Revision as of 11:34, 21 October 2024
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	----		----

	[[Category:INCAR tag]][[Category:~~Electronic minimization~~]]		[[Category:INCAR tag]][[Category:Crystal momentum]]

Huebsch at 07:13, 3 October 2023

2023-10-03T07:13:31Z

← Older revision		Revision as of 07:13, 3 October 2023
Line 9:		Line 9:
	The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>		The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>
	with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.		with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.
	The generated grid is ~~either centred~~ at the <math>\Gamma</math> point, i.e., includes the <math>\Gamma</math> point ~~when~~ {{TAG\|KGAMMA}}=~~.TRUE.~~, or is shifted away from the <math>\Gamma</math> point, as done for Monkhorst-Pack grids ~~when {{TAG\|KGAMMA}}=.FALSE. is set. The default is to include the <math>\Gamma</math> point~~.		The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.
	{{NB\|~~warning~~\|This implementation is not entirely ~~consistent~~ with the automatic k-point generation ~~(Mode{{=}}A)~~ used in the {{FILE\|KPOINTS}} file.}}		{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}
	If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as		If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as
	<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>		<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>

Miranda.henrique at 18:45, 1 September 2022

2022-09-01T18:45:38Z

← Older revision		Revision as of 18:45, 1 September 2022
Line 7:		Line 7:

	{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\AA^{-1}</math>. The number of k points increases when the spacing is decreased.		{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\AA^{-1}</math>. The number of k points increases when the spacing is decreased.
	The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \mathrm{max}(1, \~~lceil~~ \| \mathbf{b}_i\| / \mathrm{KSPACING} ~~\rceil~~)</math>		The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>
	with <math>\~~lceil~~ x ~~\rceil~~</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = ~~2 \pi~~ \delta_{ij} </math>.		with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.
	The generated grid is either centred at the <math>\Gamma</math> point, i.e., includes the <math>\Gamma</math> point when {{TAG\|KGAMMA}}=.TRUE., or is shifted away from the <math>\Gamma</math> point, as done for Monkhorst-Pack grids when {{TAG\|KGAMMA}}=.FALSE. is set. The default is to include the <math>\Gamma</math> point.		The generated grid is either centred at the <math>\Gamma</math> point, i.e., includes the <math>\Gamma</math> point when {{TAG\|KGAMMA}}=.TRUE., or is shifted away from the <math>\Gamma</math> point, as done for Monkhorst-Pack grids when {{TAG\|KGAMMA}}=.FALSE. is set. The default is to include the <math>\Gamma</math> point.
	{{NB\|warning\|This implementation is not entirely consistent with the automatic k-point generation (Mode{{=}}A) used in the {{FILE\|KPOINTS}} file.}}		{{NB\|warning\|This implementation is not entirely consistent with the automatic k-point generation (Mode{{=}}A) used in the {{FILE\|KPOINTS}} file.}}

Miranda.henrique at 18:40, 1 September 2022

2022-09-01T18:40:32Z

← Older revision		Revision as of 18:40, 1 September 2022
Line 12:		Line 12:
	{{NB\|warning\|This implementation is not entirely consistent with the automatic k-point generation (Mode{{=}}A) used in the {{FILE\|KPOINTS}} file.}}		{{NB\|warning\|This implementation is not entirely consistent with the automatic k-point generation (Mode{{=}}A) used in the {{FILE\|KPOINTS}} file.}}
	If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as		If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as
	<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=1/\mathrm{KSPACING}</math>		<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>
	and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file		and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file
	and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.		and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.

← Older revision		Revision as of 15:05, 20 March 2026
Line 1:		Line 1:
	{{TAGDEF\|KSPACING\|[real]\|0.5}}		{{TAGDEF\|KSPACING\|[real]\|0.5}}
	Description: ~~The {{TAG\|KSPACING}} tag determines the number of~~ k points if the {{FILE\|KPOINTS}} file is not present.
			Description: Spacing between '''k''' points in automatically generated mesh if the {{FILE\|KPOINTS}} file is not present.

	----		----

	{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\AA^{-1}</math>. The number of k points increases when the spacing is decreased.		{{TAG\|KSPACING}} is the smallest allowed spacing between '''k''' points in units of <math>\AA^{-1}</math>. The number of '''k''' points increases when the spacing is decreased.
	The number of k points in the direction of the first, second and third reciprocal lattice
	vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>		The number of '''k''' points in the direction of the first, second and third reciprocal lattice
	~~with~~ <math>\mathrm{ceiling}( x )</math> ~~being the ceiling function which~~ returns the least integer that is equal or		vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>,
	larger than <math>x</math>. ~~In this equation~~, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.		where <math>\mathrm{ceiling}( x )</math> returns the least integer that is equal or
	The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA}}~~=True~~ (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA}}~~=False~~, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.		larger than <math>x</math>. Here, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.
	{{NB\|mind\|~~This implementation~~ is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file~~.}}~~
	~~If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as~~		The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA\|T}} (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA\|F}}, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.
	~~<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>~~		{{NB\|mind\|The definition of <math> N_i</math> is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file. We recommend using the {{TAG\|KSPACING}} tag and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.}}
	~~and rounding it to the nearest integer~~. We recommend using the {{TAG\|KSPACING}} tag ~~in the {{FILE\|INCAR}} file~~
	and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.

	== Related tags and articles ==		== Related tags and articles ==
	Tags: {{TAG\|KGAMMA}}, {{TAG\|~~KPOINTS_OPT~~}}		Tags: {{TAG\|KGAMMA}}, {{TAG\|KSPACING_OPT}}

	Files: {{FILE\|KPOINTS}}		Files: {{FILE\|KPOINTS}}, {{FILE\|KPOINTS_OPT}}

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

	[[Category:INCAR tag]][[Category:Crystal momentum]]		[[Category:INCAR tag]][[Category:Crystal momentum]]

← Older revision		Revision as of 14:53, 20 March 2026
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	{{TAGDEF\|KSPACING\|[real]\|0.5}}		{{TAGDEF\|KSPACING\|[real]\|0.5}}
			{{DISPLAYTITLE:KSPACING}}
	Description: The tag {{TAG\|KSPACING}} determines the number of k points if the {{~~TAG~~\|KPOINTS}} file		Description: The tag {{TAG\|KSPACING}} determines the number of k points if the {{FILE\|KPOINTS}} file is not present.
	is not present.

	----		----

	{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\AA^{-1}</math>. The number of k points increases when the spacing is decreased.		{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\AA^{-1}</math>. The number of k points increases when the spacing is decreased.
	The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>		The number of k points in the direction of the first, second and third reciprocal lattice
	with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.		vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>
	The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.		with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or
	{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}		larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.
	If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as		The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.
			{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}
			If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as
	<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>		<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>
	and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file		and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file
	and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.		and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|KGAMMA}}, {{~~FILE~~\|~~KPOINTS~~}}, {{~~TAG~~\|~~KPOINTS_OPT~~}}		Tags: {{TAG\|KGAMMA}}, {{TAG\|KPOINTS_OPT}}

			Files: {{FILE\|KPOINTS}}

	{{sc\|KSPACING\|Examples\|Examples that use this tag}}		{{sc\|KSPACING\|Examples\|Examples that use this tag}}
	~~----~~

	[[Category:INCAR tag]][[Category:Crystal momentum]]		[[Category:INCAR tag]][[Category:Crystal momentum]]

← Older revision		Revision as of 10:46, 20 March 2026
Line 6:		Line 6:
	----		----

	{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\\AA^{-1}</math>. The number of k points increases when the spacing is decreased.		{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\AA^{-1}</math>. The number of k points increases when the spacing is decreased.
	The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \\mathrm{max}(1, \\mathrm{ceiling}( \| \\mathbf{b}_i\| 2\\pi / \\mathrm{KSPACING} ))</math>		The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>
	with <math>\\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \\mathbf{b}_i </math> are the reciprocal lattice vectors <math> \\mathbf{b}_i \\mathbf{a}_j = \\delta_{ij} </math>.		with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.
	The generated grid is centered at the <math>\\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\\Gamma</math> point as done for Monkhorst-Pack grids.		The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.
	{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}		{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}
	If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as		If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as
	<math> N_i= \\mathrm{int}(\\mathrm{max}(1, R_k\| \\mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\\pi/\\mathrm{KSPACING}</math>		<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>
	and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file		and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file
	and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.		and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.

	== Related tags and articles ==		== Related tags and articles ==
	~~{{TAG\|KSPACING_OPT}},~~ {{TAG\|KGAMMA}}, {{FILE\|KPOINTS}}		{{TAG\|KGAMMA}}, {{FILE\|KPOINTS}}

	{{sc\|KSPACING\|Examples\|Examples that use this tag}}		{{sc\|KSPACING\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 10:43, 20 March 2026
Line 6:		Line 6:
	----		----

	{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\AA^{-1}</math>. The number of k points increases when the spacing is decreased.		{{TAG\|KSPACING}} is the smallest allowed spacing between k points in units of <math>\\AA^{-1}</math>. The number of k points increases when the spacing is decreased.
	The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>		The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \\mathrm{max}(1, \\mathrm{ceiling}( \| \\mathbf{b}_i\| 2\\pi / \\mathrm{KSPACING} ))</math>
	with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.		with <math>\\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \\mathbf{b}_i </math> are the reciprocal lattice vectors <math> \\mathbf{b}_i \\mathbf{a}_j = \\delta_{ij} </math>.
	The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.		The generated grid is centered at the <math>\\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\\Gamma</math> point as done for Monkhorst-Pack grids.
	{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}		{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}
	If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as		If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as
	<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>		<math> N_i= \\mathrm{int}(\\mathrm{max}(1, R_k\| \\mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\\pi/\\mathrm{KSPACING}</math>
	and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file		and rounding it to the nearest integer. We recommend using the {{TAG\|KSPACING}} tag in the {{FILE\|INCAR}} file
	and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.		and avoiding the automatic mode via the {{FILE\|KPOINTS}} file.

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|KGAMMA}}, {{FILE\|KPOINTS}}		{{TAG\|KSPACING_OPT}}, {{TAG\|KGAMMA}}, {{FILE\|KPOINTS}}

	{{sc\|KSPACING\|Examples\|Examples that use this tag}}		{{sc\|KSPACING\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 07:13, 3 October 2023
Line 9:		Line 9:
	The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>		The number of k points in the direction of the first, second and third reciprocal lattice vector is determined by <math> N_i= \mathrm{max}(1, \mathrm{ceiling}( \| \mathbf{b}_i\| 2\pi / \mathrm{KSPACING} ))</math>
	with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.		with <math>\mathrm{ceiling}( x )</math> being the ceiling function which returns the least integer that is equal or larger than <math>x</math>. In this equation, <math> \mathbf{b}_i </math> are the reciprocal lattice vectors <math> \mathbf{b}_i \mathbf{a}_j = \delta_{ij} </math>.
	The generated grid is ~~either centred~~ at the <math>\Gamma</math> point, i.e., includes the <math>\Gamma</math> point ~~when~~ {{TAG\|KGAMMA}}=~~.TRUE.~~, or is shifted away from the <math>\Gamma</math> point, as done for Monkhorst-Pack grids ~~when {{TAG\|KGAMMA}}=.FALSE. is set. The default is to include the <math>\Gamma</math> point~~.		The generated grid is centered at the <math>\Gamma</math> point if {{TAG\|KGAMMA}}=True (default), i.e., includes the <math>\Gamma</math> point. For {{TAG\|KGAMMA}}=False, the grid is shifted away from the <math>\Gamma</math> point as done for Monkhorst-Pack grids.
	{{NB\|~~warning~~\|This implementation is not entirely ~~consistent~~ with the automatic k-point generation ~~(Mode{{=}}A)~~ used in the {{FILE\|KPOINTS}} file.}}		{{NB\|mind\|This implementation is not entirely identical with the deprecated [[KPOINTS#Automatic_k-point_mesh\|automatic k-point generation]] used in the {{FILE\|KPOINTS}} file.}}
	If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as		If the k points are generated using the [[KPOINTS#Automatic_k-point_mesh\|automatic mode]] in the {{FILE\|KPOINTS}} file, <math> N_i</math> is calculated as
	<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>		<math> N_i= \mathrm{int}(\mathrm{max}(1, R_k\| \mathbf{b}_i\| + 0.5)) </math> with <math>R_k=2\pi/\mathrm{KSPACING}</math>