KSPACING OPT - Revision history

Huebsch: /* Related tags and articles */

2026-03-20T15:34:15Z

Huebsch: Add DISPLAYTITLE (underscore in name); noun-phrase description; bold k throughout; fix math prose (where/Here); TAG|KGAMMA|T/F; Available template; group Related tags; HowTo sc; remove pre-category ----

2026-03-20T15:14:06Z

Add DISPLAYTITLE (underscore in name); noun-phrase description; bold k throughout; fix math prose (where/Here); TAG|KGAMMA|T/F; Available template; group Related tags; HowTo sc; remove pre-category ----

← Older revision		Revision as of 15:14, 20 March 2026
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	{{TAGDEF\|KSPACING_OPT\|[real]\|0.5}}		{{TAGDEF\|KSPACING_OPT\|[real]\|0.5}}
			{{DISPLAYTITLE:KSPACING_OPT}}
	~~Description: The tag~~ {{~~TAG\|~~KSPACING_OPT}} ~~determines the number of~~ k points for the {{TAG\|KPOINTS_OPT}} driver if the {{FILE\|KPOINTS_OPT}} file is not present.		Description: Spacing between '''k''' points in the automatically generated mesh for the {{TAG\|KPOINTS_OPT}} driver if the {{FILE\|KPOINTS_OPT}} file is not present.

	----		----

	{{TAG\|KSPACING_OPT}} is used to define the k-point mesh of the {{TAG\|KPOINTS_OPT}} driver, where the wave functions are computed non-self-consistently. This is useful to obtain the density of states on a mesh finer than the one used in the SCF run.		{{TAG\|KSPACING_OPT}} is used to define the '''k'''-point mesh of the {{TAG\|KPOINTS_OPT}} driver, where the wave functions are computed non-self-consistently. This is useful to obtain the density of states on a mesh finer than the one used in the SCF run.

	{{TAG\|KSPACING_OPT}} 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_OPT}} 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\_OPT} ))</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\_OPT} ))</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.		where <math>\mathrm{ceiling}( x )</math> returns the least integer that is equal or 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\|~~tip\|This feature is only available since VASP~~ 6.6.0.}}		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.
			{{Available\|6.6.0}}

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

	{{sc\|KSPACING_OPT\|~~Examples~~\|~~Examples~~ that use this tag}}		Files: {{FILE\|KPOINTS}}, {{FILE\|KPOINTS_OPT}}
	~~----~~
			{{sc\|KSPACING_OPT\|HowTo\|Workflows that use this tag}}

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

Miranda.henrique at 10:57, 20 March 2026

2026-03-20T10:57:15Z

← Older revision		Revision as of 10:57, 20 March 2026
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	{{TAGDEF\|KSPACING_OPT\|[real]\|0.5}}		{{TAGDEF\|KSPACING_OPT\|[real]\|0.5}}

	~~{{NB\|tip\|This feature is only available since VASP 6.6.0.}}~~

	Description: The tag {{TAG\|KSPACING_OPT}} determines the number of k points for the {{TAG\|KPOINTS_OPT}} driver if the {{FILE\|KPOINTS_OPT}} file is not present.		Description: The tag {{TAG\|KSPACING_OPT}} determines the number of k points for the {{TAG\|KPOINTS_OPT}} driver if the {{FILE\|KPOINTS_OPT}} file is not present.
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	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\|tip\|This feature is only available since VASP 6.6.0.}}

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

Miranda.henrique: Created new KSPACING_OPT wiki page with information about k-point mesh generation for the KPOINTS_OPT driver

2026-03-20T10:43:23Z

Created new KSPACING_OPT wiki page with information about k-point mesh generation for the KPOINTS_OPT driver

New page

{{TAGDEF|KSPACING_OPT|[real]|0.5}}

{{NB|tip|This feature is only available since VASP 6.6.0.}}

Description: The tag {{TAG|KSPACING_OPT}} determines the number of k points for the {{TAG|KPOINTS_OPT}} driver if the {{FILE|KPOINTS_OPT}} file is not present.

----

{{TAG|KSPACING_OPT}} is used to define the k-point mesh of the {{TAG|KPOINTS_OPT}} driver, where the wave functions are computed non-self-consistently. This is useful to obtain the density of states on a mesh finer than the one used in the SCF run.

{{TAG|KSPACING_OPT}} 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\_OPT} ))</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.

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

{{sc|KSPACING_OPT|Examples|Examples that use this tag}}
----

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

← Older revision		Revision as of 15:34, 20 March 2026
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	== Related tags and articles ==		== Related tags and articles ==
	Tags: {{TAG\|KSPACING}}, {{TAG\|KGAMMA}}, {{TAG\|~~KPOINTS_OPT~~}}		Tags: {{TAG\|KSPACING}}, {{TAG\|KGAMMA}}, {{TAG\|LKPOINTS_OPT}}

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