LNOAUGXC - Revision history

Ftran at 10:02, 28 February 2025

2025-02-28T10:02:08Z

← Older revision		Revision as of 10:02, 28 February 2025
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	{{TAGDEF\|LNOAUGXC\|.TRUE. {{!}} .FALSE. \|.FALSE.}}		{{TAGDEF\|LNOAUGXC\|.TRUE. {{!}} .FALSE. \|.FALSE.}}

	Description: {{TAG\|LNOAUGXC}} specifies if a ~~[[meta-GGA~~\|~~meta-GGA~~ functional]] is evaluated with a density that is augmented or not.		Description: {{TAG\|LNOAUGXC}} specifies if a {{TAG\|METAGGA}} functional is evaluated with a density that is augmented or not.
	----		----

Ftran at 15:17, 27 February 2025

2025-02-27T15:17:06Z

← Older revision		Revision as of 15:17, 27 February 2025
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	[[Category:INCAR tag]][[Category:Exchange-correlation functionals~~]][[Category:meta-GGA~~]][[Category:Projector-augmented-wave method]]		[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Projector-augmented-wave method]]

Huebsch at 11:02, 7 January 2025

2025-01-07T11:02:26Z

← Older revision		Revision as of 11:02, 7 January 2025
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	~~<!--~~
	[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]][[Category:Projector-augmented-wave method]]		[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]][[Category:Projector-augmented-wave method]]
	~~-->~~

Huebsch: Huebsch moved page Construction:LNOAUGXC to LNOAUGXC without leaving a redirect

2025-01-07T10:58:43Z

Huebsch moved page Construction:LNOAUGXC to LNOAUGXC without leaving a redirect

← Older revision	Revision as of 10:58, 7 January 2025
(No difference)

Huebsch at 08:27, 18 October 2024

2024-10-18T08:27:17Z

← Older revision		Revision as of 08:27, 18 October 2024
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	<!--		<!--
	[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]]		[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]][[Category:Projector-augmented-wave method]]
	-->		-->

Ftran at 07:09, 12 June 2024

2024-06-12T07:09:35Z

← Older revision		Revision as of 07:09, 12 June 2024
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	:<math>\tau_{\sigma}=\frac{1}{2}\sum_{i}\nabla\psi_{i\sigma}^{*}\cdot\nabla\psi_{i\sigma}</math>		:<math>\tau_{\sigma}=\frac{1}{2}\sum_{i}\nabla\psi_{i\sigma}^{*}\cdot\nabla\psi_{i\sigma}</math>
	should, in principle, be larger than the von Weizsäcker kinetic-energy density{{cite\|kurth:ijqc:1999}}		should, in principle, be larger than the von Weizsäcker kinetic-energy density{{cite\|kurth:ijqc:1999}}
	:<math>\tau_{\sigma}^{\textrm{W}}=\left\vert\nabla n_{\sigma}\right\vert^{2}~~/\left(~~8 n_{\sigma}~~\right)~~.</math>		:<math>\tau_{\sigma}^{\textrm{W}}=\frac{\left\vert\nabla n_{\sigma}\right\vert^{2}}{8 n_{\sigma}}.</math>
	However, this may not always be the case, particularly within the PAW spheres, when the pseudo density is augmented with the compensation charge. If {{TAG\|LNOAUGXC}}=.TRUE. is set in the {{FILE\|INCAR}} file, then the pseudo density is not augmented, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>.		However, this may not always be the case, particularly within the PAW spheres, when the pseudo density is augmented with the compensation charge. If {{TAG\|LNOAUGXC}}=.TRUE. is set in the {{FILE\|INCAR}} file, then the pseudo density is not augmented, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>.

Huebsch at 06:28, 12 June 2024

2024-06-12T06:28:35Z

← Older revision		Revision as of 06:28, 12 June 2024
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	{{TAGDEF\|LNOAUGXC\|.TRUE. {{!}} .FALSE. \|.FALSE.}}		{{TAGDEF\|LNOAUGXC\|.TRUE. {{!}} .FALSE. \|.FALSE.}}

	Description: {{TAG\|LNOAUGXC}} specifies if a ~~{{TAG~~\|~~METAGGA}} exchange~~-~~correlation~~ functional is evaluated with a density that is augmented or not.		Description: {{TAG\|LNOAUGXC}} specifies if a [[meta-GGA\|meta-GGA functional]] is evaluated with a density that is augmented or not.
	----		----

	The Kohn-Sham kinetic-energy density <math>\tau_{\sigma}=(1/2)\sum_{i}\nabla\psi_{i\sigma}^{*}\cdot\nabla\psi_{i\sigma}</math> should in principle be larger than the von Weizsäcker kinetic-energy density <math>\tau_{\sigma}^{\textrm{W}}=\left\vert\nabla~~\rho_~~{\sigma}\right\vert^{2}/\left(8~~\rho_~~{\sigma}\right)</math>~~.{{cite\|kurth:ijqc:1999}}~~ However, this may not be ~~always~~ the case, ~~in particular~~ within the PAW spheres when the pseudo density is augmented with the compensation charge. If {{TAG\|LNOAUGXC}}=.TRUE. in {{FILE\|INCAR}}, then the pseudo density is not augmented, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>.		The Kohn-Sham kinetic-energy density
			:<math>\tau_{\sigma}=\frac{1}{2}\sum_{i}\nabla\psi_{i\sigma}^{*}\cdot\nabla\psi_{i\sigma}</math>
			should, in principle, be larger than the von Weizsäcker kinetic-energy density{{cite\|kurth:ijqc:1999}}
			:<math>\tau_{\sigma}^{\textrm{W}}=\left\vert\nabla n_{\sigma}\right\vert^{2}/\left(8 n_{\sigma}\right).</math>
			However, this may not always be the case, particularly within the PAW spheres, when the pseudo density is augmented with the compensation charge. If {{TAG\|LNOAUGXC}}=.TRUE. is set in the {{FILE\|INCAR}} file, then the pseudo density is not augmented, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>.

	~~Not having~~ <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> ~~satisfied~~ can make the calculations unstable, in particular with the TPSS family of functionals.		A violation of <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> can make the calculations unstable, in particular with the TPSS family of functionals.
	{{NB\|mind\|		{{NB\|mind\|
	*This tag is available since VASP.6.5.0 and is a replacement of the compiler option [[Precompiler options#-DnoAugXCmeta\|-DnoAugXCmeta]] that was available until VASP.6.4.3.		*This tag is available since VASP.6.5.0 and is a replacement of the compiler option [[Precompiler options#-DnoAugXCmeta\|-DnoAugXCmeta]] that was available until VASP.6.4.3.
	*This option may negatively affect the results, therefore it should be used only for functionals, e.g. TPSS, for which the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> may lead to numerical problems.}}		*This option may negatively affect the results, therefore it should be used only for functionals, e.g., TPSS, for which the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> may lead to numerical problems.}}

	~~See {{TAG\|LTBOUNDLIBXC}} for a related tag.~~

	== Related tags and articles ==		== Related tags and articles ==
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	<references/>		<references/>

	~~----~~

	<!--		<!--
	[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]]		[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]]
	-->		-->

Ftran at 07:33, 11 June 2024

2024-06-11T07:33:18Z

← Older revision		Revision as of 07:33, 11 June 2024
Line 4:		Line 4:
	----		----

	The Kohn-Sham kinetic-energy density <math>\tau_{\sigma}=~~\frac{~~1}{2}\sum_{i}\nabla\psi_{i}^{*}\nabla\psi_{i}</math> should in principle be larger than the von Weizsäcker kinetic-energy density <math>\tau_{\sigma}^{\textrm{W}}=\left\vert\nabla\rho_{\sigma}\right\vert^{2}/\left(8\rho_{\sigma}\right)</math>.{{cite\|kurth:ijqc:1999}} However, this may not be always the case, in particular within the PAW spheres when the pseudo density is augmented with the compensation charge. If {{TAG\|LNOAUGXC}}=.TRUE. in {{FILE\|INCAR}}, then the pseudo density is not augmented, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>.		The Kohn-Sham kinetic-energy density <math>\tau_{\sigma}=(1/2)\sum_{i}\nabla\psi_{i\sigma}^{*}\cdot\nabla\psi_{i\sigma}</math> should in principle be larger than the von Weizsäcker kinetic-energy density <math>\tau_{\sigma}^{\textrm{W}}=\left\vert\nabla\rho_{\sigma}\right\vert^{2}/\left(8\rho_{\sigma}\right)</math>.{{cite\|kurth:ijqc:1999}} However, this may not be always the case, in particular within the PAW spheres when the pseudo density is augmented with the compensation charge. If {{TAG\|LNOAUGXC}}=.TRUE. in {{FILE\|INCAR}}, then the pseudo density is not augmented, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>.

	Not having <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> satisfied can make the calculations unstable, in particular with the TPSS family of functionals.		Not having <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> satisfied can make the calculations unstable, in particular with the TPSS family of functionals.

Ftran at 07:32, 11 June 2024

2024-06-11T07:32:29Z

← Older revision		Revision as of 07:32, 11 June 2024
Line 4:		Line 4:
	----		----

	The Kohn-Sham kinetic-energy density <math>\tau_{\sigma}</math> should in principle be larger than the von Weizsäcker kinetic-energy density <math>\tau_{\sigma}^{\textrm{W}}=\left\vert\nabla\rho_{\sigma}\right\vert^{2}/\left(8\rho_{\sigma}\right)</math>.{{cite\|kurth:ijqc:1999}} However, this may not be always the case, in particular within the PAW spheres when the pseudo density is augmented with the compensation charge. If {{TAG\|LNOAUGXC}}=.TRUE. in {{FILE\|INCAR}}, then the pseudo density is not augmented, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>.		The Kohn-Sham kinetic-energy density <math>\tau_{\sigma}=\frac{1}{2}\sum_{i}\nabla\psi_{i}^{*}\nabla\psi_{i}</math> should in principle be larger than the von Weizsäcker kinetic-energy density <math>\tau_{\sigma}^{\textrm{W}}=\left\vert\nabla\rho_{\sigma}\right\vert^{2}/\left(8\rho_{\sigma}\right)</math>.{{cite\|kurth:ijqc:1999}} However, this may not be always the case, in particular within the PAW spheres when the pseudo density is augmented with the compensation charge. If {{TAG\|LNOAUGXC}}=.TRUE. in {{FILE\|INCAR}}, then the pseudo density is not augmented, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>.

	Not having <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> satisfied can make the calculations unstable, in particular with the TPSS family of functionals.		Not having <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> satisfied can make the calculations unstable, in particular with the TPSS family of functionals.

Ftran at 07:07, 11 June 2024

2024-06-11T07:07:54Z

← Older revision		Revision as of 07:07, 11 June 2024
Line 8:		Line 8:
	Not having <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> satisfied can make the calculations unstable, in particular with the TPSS family of functionals.		Not having <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> satisfied can make the calculations unstable, in particular with the TPSS family of functionals.
	{{NB\|mind\|		{{NB\|mind\|
	*This option may negatively affect the results, therefore it should be used only for functionals, e.g. TPSS, for which the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> may lead to numerical problems.		*This tag is available since VASP.6.5.0 and is a replacement of the compiler option [[Precompiler options#-DnoAugXCmeta\|-DnoAugXCmeta]] that was available until VASP.6.4.3.
	*This tag is available since VASP.6.5.0 and is a replacement of the compiler option [[Precompiler options#-DnoAugXCmeta\|-DnoAugXCmeta]] that was available unitl VASP.6.4.3.}}		*This option may negatively affect the results, therefore it should be used only for functionals, e.g. TPSS, for which the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> may lead to numerical problems.}}

	See {{TAG\|LTBOUNDLIBXC}} for a related tag.		See {{TAG\|LTBOUNDLIBXC}} for a related tag.