LMAXPAW - Revision history

Singraber at 07:37, 24 October 2025

2025-10-24T07:37:40Z

← Older revision		Revision as of 07:37, 24 October 2025
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	{{TAG\|LMAXPAW}}=-1		{{TAG\|LMAXPAW}}=-1
	For {{~~TAGO~~\|LMAXPAW\|-1}}, no one-center correction terms are evaluated on the radial support grid, which effectively means that the behavior of US-PP's is recovered with PAW input datasets. Usually, this allows for somewhat faster calculations, and this switch might be of interest for relaxations and molecular dynamics runs. Energies should be evaluated with the default setting for {{TAG\|LMAXPAW}}. For spinpolarized calculations, results using LMAXPAW=-1 might differ significantly from conventional PAW calculations, hence the use of {{~~TAGO~~\|LMAXPAW\|-1}} is not recommended for magnetic materials, spin-polarized molecules or atoms.		For {{TAG\|LMAXPAW\|-1}}, no one-center correction terms are evaluated on the radial support grid, which effectively means that the behavior of US-PP's is recovered with PAW input datasets. Usually, this allows for somewhat faster calculations, and this switch might be of interest for relaxations and molecular dynamics runs. Energies should be evaluated with the default setting for {{TAG\|LMAXPAW}}. For spinpolarized calculations, results using LMAXPAW=-1 might differ significantly from conventional PAW calculations, hence the use of {{TAG\|LMAXPAW\|-1}} is not recommended for magnetic materials, spin-polarized molecules or atoms.

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

	[[Category:INCAR tag]][[Category:Projector-augmented-wave method]]		[[Category:INCAR tag]][[Category:Projector-augmented-wave method]]

Huebsch at 14:41, 17 October 2024

2024-10-17T14:41:45Z

← Older revision		Revision as of 14:41, 17 October 2024
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	{{TAGDEF\|LMAXPAW\|[integer]\|2''l''<sub> max</sub>, where ''l''<sub> max</sub> is the maximum angular quantum number of the PAW partial waves in the {{FILE\|POTCAR}} file.}}		{{TAGDEF\|LMAXPAW\|[integer]\|2''l''<sub> max</sub>, where ''l''<sub> max</sub> is the maximum angular quantum number of the PAW partial waves in the {{FILE\|POTCAR}} file.}}

	Description: ~~{{TAG\|LMAXPAW}} sets the~~ maximum ''l'' -quantum number for the evaluation of the one-center terms on the radial ~~support~~ grids in the PAW method.		Description: The maximum ''l''-quantum number for the evaluation of the one-center terms on the radial grids in the [[PAW method]].
	----		----
	Useful settings for LMAXPAW are for instance:		Useful settings for LMAXPAW are for instance:
Line 9:		Line 9:

	{{TAG\|LMAXPAW}}=-1		{{TAG\|LMAXPAW}}=-1
	For {{~~TAG~~\|LMAXPAW}}~~=-1~~, no one-center correction terms are evaluated on the radial support grid, which effectively means that the behavior of US-PP's is recovered with PAW input datasets. Usually, this allows for somewhat faster calculations, and this switch might be of interest for relaxations and molecular dynamics runs. Energies should be evaluated with the default setting for {{TAG\|LMAXPAW}}. For spinpolarized calculations, results using LMAXPAW=-1 might differ significantly from conventional PAW calculations, hence the use of LMAXPAW=-1 is not recommended for magnetic materials, spin-polarized molecules or atoms.		For {{TAGO\|LMAXPAW\|-1}}, no one-center correction terms are evaluated on the radial support grid, which effectively means that the behavior of US-PP's is recovered with PAW input datasets. Usually, this allows for somewhat faster calculations, and this switch might be of interest for relaxations and molecular dynamics runs. Energies should be evaluated with the default setting for {{TAG\|LMAXPAW}}. For spinpolarized calculations, results using LMAXPAW=-1 might differ significantly from conventional PAW calculations, hence the use of {{TAGO\|LMAXPAW\|-1}} is not recommended for magnetic materials, spin-polarized molecules or atoms.

	{{sc\|LMAXPAW\|Examples\|Examples that use this tag}}		{{sc\|LMAXPAW\|Examples\|Examples that use this tag}}
	~~----~~
	[[Category:INCAR tag]][[Category:~~Electronic minimization]][[Category:PAW~~]]		[[Category:INCAR tag]][[Category:Projector-augmented-wave method]]

Kresse: Discourage the use of LMAXPAW=-1

2022-11-10T13:02:32Z

Discourage the use of LMAXPAW=-1

← Older revision		Revision as of 13:02, 10 November 2022
Line 9:		Line 9:

	{{TAG\|LMAXPAW}}=-1		{{TAG\|LMAXPAW}}=-1
	For {{TAG\|LMAXPAW}}=-1, no one-center correction terms are evaluated on the radial support grid, which effectively means that the behavior of US-PP's is recovered with PAW input datasets. Usually, this allows ~~very efficient and fast~~ calculations, and this switch might be of interest for relaxations and molecular dynamics runs. Energies should be evaluated with the default setting for {{TAG\|LMAXPAW}}.		For {{TAG\|LMAXPAW}}=-1, no one-center correction terms are evaluated on the radial support grid, which effectively means that the behavior of US-PP's is recovered with PAW input datasets. Usually, this allows for somewhat faster calculations, and this switch might be of interest for relaxations and molecular dynamics runs. Energies should be evaluated with the default setting for {{TAG\|LMAXPAW}}. For spinpolarized calculations, results using LMAXPAW=-1 might differ significantly from conventional PAW calculations, hence the use of LMAXPAW=-1 is not recommended for magnetic materials, spin-polarized molecules or atoms.

	{{sc\|LMAXPAW\|Examples\|Examples that use this tag}}		{{sc\|LMAXPAW\|Examples\|Examples that use this tag}}
	----		----
	[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:PAW]]		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:PAW]]

Karsai at 14:34, 8 April 2022

2022-04-08T14:34:37Z

← Older revision		Revision as of 14:34, 8 April 2022
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	{{sc\|LMAXPAW\|Examples\|Examples that use this tag}}		{{sc\|LMAXPAW\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:PAW]]

	[[Category:INCAR]][[Category:Electronic minimization]][[Category:PAW]]

Huebsch at 13:53, 6 April 2022

2022-04-06T13:53:10Z

← Older revision		Revision as of 13:53, 6 April 2022
Line 9:		Line 9:

	{{TAG\|LMAXPAW}}=-1		{{TAG\|LMAXPAW}}=-1
	For {{TAG\|LMAXPAW}}=-1, no one-center correction terms are evaluated on the radial support grid, which effectively means that the behavior of US-PP's is recovered with PAW input datasets. Usually this allows very efficient and fast calculations, and this switch might be of interest for relaxations and molecular dynamics runs. Energies should be evaluated with the default setting for {{TAG\|LMAXPAW}}.		For {{TAG\|LMAXPAW}}=-1, no one-center correction terms are evaluated on the radial support grid, which effectively means that the behavior of US-PP's is recovered with PAW input datasets. Usually, this allows very efficient and fast calculations, and this switch might be of interest for relaxations and molecular dynamics runs. Energies should be evaluated with the default setting for {{TAG\|LMAXPAW}}.

	{{sc\|LMAXPAW\|Examples\|Examples that use this tag}}		{{sc\|LMAXPAW\|Examples\|Examples that use this tag}}
Line 15:		Line 15:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Electronic ~~Minimization~~]][[Category:PAW]]		[[Category:INCAR]][[Category:Electronic minimization]][[Category:PAW]]

Karsai at 11:15, 7 March 2019

2019-03-07T11:15:14Z

← Older revision		Revision as of 11:15, 7 March 2019
Line 15:		Line 15:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:PAW]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:PAW]]

Karsai at 10:17, 20 March 2017

2017-03-20T10:17:07Z

← Older revision		Revision as of 10:17, 20 March 2017
Line 10:		Line 10:
	{{TAG\|LMAXPAW}}=-1		{{TAG\|LMAXPAW}}=-1
	For {{TAG\|LMAXPAW}}=-1, no one-center correction terms are evaluated on the radial support grid, which effectively means that the behavior of US-PP's is recovered with PAW input datasets. Usually this allows very efficient and fast calculations, and this switch might be of interest for relaxations and molecular dynamics runs. Energies should be evaluated with the default setting for {{TAG\|LMAXPAW}}.		For {{TAG\|LMAXPAW}}=-1, no one-center correction terms are evaluated on the radial support grid, which effectively means that the behavior of US-PP's is recovered with PAW input datasets. Usually this allows very efficient and fast calculations, and this switch might be of interest for relaxations and molecular dynamics runs. Energies should be evaluated with the default setting for {{TAG\|LMAXPAW}}.

			{{sc\|LMAXPAW\|Examples\|Examples that use this tag}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:PAW]]		[[Category:INCAR]][[Category:PAW]]

Mmars at 14:40, 4 February 2011

2011-02-04T14:40:54Z

← Older revision		Revision as of 14:40, 4 February 2011
Line 2:		Line 2:

	Description: {{TAG\|LMAXPAW}} sets the maximum ''l'' -quantum number for the evaluation of the one-center terms on the radial support grids in the PAW method.		Description: {{TAG\|LMAXPAW}} sets the maximum ''l'' -quantum number for the evaluation of the one-center terms on the radial support grids in the PAW method.
			----
			Useful settings for LMAXPAW are for instance:

			{{TAG\|LMAXPAW}}= 0
			In this case, only spherical terms are evaluated on the radial grid. This does not mean that aspherical terms are totally neglected, because the compensation charges are always expanded up to 2''l''<sub> max</sub> on the plane wave grid.

			{{TAG\|LMAXPAW}}=-1
			For {{TAG\|LMAXPAW}}=-1, no one-center correction terms are evaluated on the radial support grid, which effectively means that the behavior of US-PP's is recovered with PAW input datasets. Usually this allows very efficient and fast calculations, and this switch might be of interest for relaxations and molecular dynamics runs. Energies should be evaluated with the default setting for {{TAG\|LMAXPAW}}.
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:PAW]]		[[Category:INCAR]][[Category:PAW]]

Mmars: Created page with '{{TAGDEF|LMAXPAW|[integer]|2''l''_max, where ''l''_max is the maximum angular quantum number of the PAW partial waves in the {{FILE|POTCAR}} file.}} Descri…'

2011-02-04T13:34:05Z

Created page with '{{TAGDEF|LMAXPAW|[integer]|2''l'' max, where ''l'' max is the maximum angular quantum number of the PAW partial waves in the {{FILE|POTCAR}} file.}} Descri…'

New page

{{TAGDEF|LMAXPAW|[integer]|2''l'' max, where ''l'' max is the maximum angular quantum number of the PAW partial waves in the {{FILE|POTCAR}} file.}}

Description: {{TAG|LMAXPAW}} sets the maximum ''l'' -quantum number for the evaluation of the one-center terms on the radial support grids in the PAW method.
----
[[The_VASP_Manual|Contents]]

[[Category:INCAR]][[Category:PAW]]