NLSPLINE - Revision history

Huebsch at 11:38, 21 October 2024

2024-10-21T11:38:19Z

← Older revision		Revision as of 11:38, 21 October 2024
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	----		----

	[[Category:INCAR tag]][[Category:~~Electronic minimization~~]][[Category:~~PAW~~]]		[[Category:INCAR tag]][[Category:Projector-augmented-wave method]][[Category:Crystal momentum]]

Karsai: /* Related tags and articles */

2022-04-08T14:49:36Z

Huebsch at 14:59, 6 April 2022

2022-04-06T14:59:12Z

← Older revision		Revision as of 14:59, 6 April 2022
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	Description: construct the PAW projectors in reciprocal space using spline interpolation so that they are ''k''-differentiable.		Description: construct the PAW projectors in reciprocal space using spline interpolation so that they are ''k''-differentiable.
	----		----
	For {{TAG\|NLSPLINE}}=.TRUE., the PAW projectors in reciprocal space ({{TAG\|LREAL}}=.FALSE.) are set up using a spline interpolation so that they are ''k''-differentiable. This improves the susceptibility contribution to the chemical shifts. It only slightly affects the other contributions to the chemical shifts.		For {{TAG\|NLSPLINE}}=.TRUE., the PAW projectors in reciprocal space ({{TAG\|LREAL}}=.FALSE.) are set up using a spline interpolation so that they are ''k'' differentiable. This improves the susceptibility contribution to the chemical shifts. It only slightly affects the other contributions to the chemical shifts.

	It is advised to set {{TAG\|NLSPLINE}}=.TRUE. if and only if PAW projectors are applied in reciprocal space and chemical shifts ~~are~~ are calculated, i.e. if and only if {{TAG\|LREAL}}=.FALSE. and {{TAG\|LCHIMAG}}=.TRUE. As this option also gives slightly different total energies, it is advised to use the default {{TAG\|NLSPLINE}}=.FALSE. in all other calculations for reasons of compatibility.		It is advised to set {{TAG\|NLSPLINE}}=.TRUE. if and only if PAW projectors are applied in reciprocal space and chemical shifts are calculated, i.e., if and only if {{TAG\|LREAL}}=.FALSE. and {{TAG\|LCHIMAG}}=.TRUE. As this option also gives slightly different total energies, it is advised to use the default {{TAG\|NLSPLINE}}=.FALSE. in all other calculations for reasons of compatibility.

	Real space projectors are ''k''-differentiable by construction, hence do not require to set {{TAG\|NLSPLINE}}=.TRUE.		Real-space projectors are ''k'' differentiable by construction, hence do not require to set {{TAG\|NLSPLINE}}=.TRUE.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|LCHIMAG}},		{{TAG\|LCHIMAG}},
	{{TAG\|DQ}},		{{TAG\|DQ}},
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	----		----

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

Gilles: Polished formulation

2020-02-26T16:44:38Z

Polished formulation

← Older revision		Revision as of 16:44, 26 February 2020
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	Description: construct the PAW projectors in reciprocal space using spline interpolation so that they are ''k''-differentiable.		Description: construct the PAW projectors in reciprocal space using spline interpolation so that they are ''k''-differentiable.
	----		----
	For {{TAG\|NLSPLINE}}=.TRUE., the PAW projectors in reciprocal space ({{TAG\|LREAL}}=.FALSE.) are set up using a spline interpolation so that they are ''k''-differentiable. This ~~only slightly affects the chemical shifts themselves, but can have impact on~~ the susceptibility contribution (the ~~aforementioned Eq. 47)~~. It ~~is advised to set {{TAG\|NLSPLINE}}=.TRUE.,~~ only ~~in case of chemical shift calculations. Since this option also gives~~ slightly ~~different total energies, it is advised~~ to ~~use~~ the ~~default {{TAG\|NLSPLINE}}=.FALSE. for compatibility in all other calculations~~.		For {{TAG\|NLSPLINE}}=.TRUE., the PAW projectors in reciprocal space ({{TAG\|LREAL}}=.FALSE.) are set up using a spline interpolation so that they are ''k''-differentiable. This improves the susceptibility contribution to the chemical shifts. It only slightly affects the other contributions to the chemical shifts.

	~~Real~~ space ~~projectors (~~{{TAG\|LREAL}}~~≠~~.FALSE.) are ''k''-differentiable by construction.		It is advised to set {{TAG\|NLSPLINE}}=.TRUE. if and only if PAW projectors are applied in reciprocal space and chemical shifts are are calculated, i.e. if and only if {{TAG\|LREAL}}=.FALSE. and {{TAG\|LCHIMAG}}=.TRUE. As this option also gives slightly different total energies, it is advised to use the default {{TAG\|NLSPLINE}}=.FALSE. in all other calculations for reasons of compatibility.

			Real space projectors are ''k''-differentiable by construction, hence do not require to set {{TAG\|NLSPLINE}}=.TRUE.

	== Related Tags and Sections ==		== Related Tags and Sections ==

Karsai at 10:34, 19 April 2019

2019-04-19T10:34:36Z

← Older revision		Revision as of 10:34, 19 April 2019
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	{{sc\|NLSPLINE\|Examples\|Examples that use this tag}}		{{sc\|NLSPLINE\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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

Karsai at 11:17, 3 March 2019

2019-03-03T11:17:05Z

← Older revision		Revision as of 11:17, 3 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Karsai at 10:47, 20 March 2017

2017-03-20T10:47:51Z

← Older revision		Revision as of 10:47, 20 March 2017
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	{{TAG\|LNMR_SYM_RED}}		{{TAG\|LNMR_SYM_RED}}

	~~== Example Calculations using this Tag ==~~		{{sc\|NLSPLINE\|Examples\|Examples that use this tag}}
	{{~~TAG~~\|~~Alpha-AlF3}}, {{TAG~~\|~~Alpha-SiO2~~}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Karsai at 11:28, 24 February 2017

2017-02-24T11:28:19Z

← Older revision		Revision as of 11:28, 24 February 2017
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	{{TAG\|LNMR_SYM_RED}}		{{TAG\|LNMR_SYM_RED}}

			== Example Calculations using this Tag ==
			{{TAG\|Alpha-AlF3}}, {{TAG\|Alpha-SiO2}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Vaspmaster: Created page with '{{TAGDEF|NLSPLINE|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: construct the PAW projectors in reciprocal space using spline interpolation so that they are ''k''-differentiable…'

2012-12-05T16:08:25Z

Created page with '{{TAGDEF|NLSPLINE|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: construct the PAW projectors in reciprocal space using spline interpolation so that they are ''k''-differentiable…'

New page

{{TAGDEF|NLSPLINE|.TRUE. {{!}} .FALSE. | .FALSE.}}

Description: construct the PAW projectors in reciprocal space using spline interpolation so that they are ''k''-differentiable.
----
For {{TAG|NLSPLINE}}=.TRUE., the PAW projectors in reciprocal space ({{TAG|LREAL}}=.FALSE.) are set up using a spline interpolation so that they are ''k''-differentiable. This only slightly affects the chemical shifts themselves, but can have impact on the susceptibility contribution (the aforementioned Eq. 47). It is advised to set {{TAG|NLSPLINE}}=.TRUE., only in case of chemical shift calculations. Since this option also gives slightly different total energies, it is advised to use the default {{TAG|NLSPLINE}}=.FALSE. for compatibility in all other calculations.

Real space projectors ({{TAG|LREAL}}≠.FALSE.) are ''k''-differentiable by construction.

== Related Tags and Sections ==
{{TAG|LCHIMAG}},
{{TAG|DQ}},
{{TAG|ICHIBARE}},
{{TAG|LNMR_SYM_RED}}

----
[[The_VASP_Manual|Contents]]

[[Category:INCAR]]

← Older revision		Revision as of 14:49, 8 April 2022
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	----		----

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