LCORR - Revision history

Ftran at 14:40, 18 October 2023

2023-10-18T14:40:28Z

← Older revision		Revision as of 14:40, 18 October 2023
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	{{sc\|LCORR\|Examples\|Examples that use this tag}}		{{sc\|LCORR\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Forces]]		[[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Forces]]

Ftran at 14:40, 18 October 2023

2023-10-18T14:40:14Z

← Older revision		Revision as of 14:40, 18 October 2023
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	Based on the ideas of the [[Harris-Foulkes functional]] it is possible to derive a correction to the forces for non fully self-consistent calculations, we call these corrections Harris corrections. For {{TAG\|LCORR}}=''.TRUE.'' these corrections are calculated and included in the stress-tensor and the forces. The contributions are explicitly written to the file {{TAG\|OUTCAR}} and help to show how well forces and stress are converged. For surfaces, the correction term might be relatively large and testing has shown that the corrected forces converge much faster to the exact forces than uncorrected forces.		Based on the ideas of the [[Harris-Foulkes functional]] it is possible to derive a correction to the forces for non fully self-consistent calculations, we call these corrections Harris corrections. For {{TAG\|LCORR}}=''.TRUE.'' these corrections are calculated and included in the stress-tensor and the forces. The contributions are explicitly written to the file {{TAG\|OUTCAR}} and help to show how well forces and stress are converged. For surfaces, the correction term might be relatively large and testing has shown that the corrected forces converge much faster to the exact forces than uncorrected forces.

			== Related tags and articles ==
			[[Harris-Foulkes functional]]

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

Huebsch at 08:25, 7 April 2022

2022-04-07T08:25:28Z

← Older revision		Revision as of 08:25, 7 April 2022
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	----		----

	Based on the ideas of the ~~{{TAG\|~~Harris Foulkes functional}} it is possible to derive a correction to the forces for non fully ~~selfconsistent~~ calculations, we call these corrections Harris corrections. For {{TAG\|LCORR}}=''.TRUE.'' these corrections are calculated and included in the stress-tensor and the forces. The contributions are explicitly written to the file {{TAG\|OUTCAR}} and help to show how well forces and stress are converged. For surfaces the correction term might be relatively large and testing has shown that the corrected forces converge much faster to the exact forces than uncorrected forces.		Based on the ideas of the [[Harris-Foulkes functional]] it is possible to derive a correction to the forces for non fully self-consistent calculations, we call these corrections Harris corrections. For {{TAG\|LCORR}}=''.TRUE.'' these corrections are calculated and included in the stress-tensor and the forces. The contributions are explicitly written to the file {{TAG\|OUTCAR}} and help to show how well forces and stress are converged. For surfaces, the correction term might be relatively large and testing has shown that the corrected forces converge much faster to the exact forces than uncorrected forces.

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

	[[Category:INCAR]][[Category:~~Structural Optimization~~]][[Category:Forces]]		[[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Forces]]

Karsai at 18:34, 7 March 2019

2019-03-07T18:34:40Z

← Older revision		Revision as of 18:34, 7 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Forces]]		[[Category:INCAR]][[Category:Structural Optimization]][[Category:Forces]]

Karsai at 18:17, 1 March 2019

2019-03-01T18:17:36Z

← Older revision		Revision as of 18:17, 1 March 2019
Line 10:		Line 10:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Karsai at 18:17, 1 March 2019

2019-03-01T18:17:24Z

← Older revision		Revision as of 18:17, 1 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Karsai at 10:10, 20 March 2017

2017-03-20T10:10:00Z

← Older revision		Revision as of 10:10, 20 March 2017
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	Based on the ideas of the {{TAG\|Harris Foulkes functional}} it is possible to derive a correction to the forces for non fully selfconsistent calculations, we call these corrections Harris corrections. For {{TAG\|LCORR}}=''.TRUE.'' these corrections are calculated and included in the stress-tensor and the forces. The contributions are explicitly written to the file {{TAG\|OUTCAR}} and help to show how well forces and stress are converged. For surfaces the correction term might be relatively large and testing has shown that the corrected forces converge much faster to the exact forces than uncorrected forces.		Based on the ideas of the {{TAG\|Harris Foulkes functional}} it is possible to derive a correction to the forces for non fully selfconsistent calculations, we call these corrections Harris corrections. For {{TAG\|LCORR}}=''.TRUE.'' these corrections are calculated and included in the stress-tensor and the forces. The contributions are explicitly written to the file {{TAG\|OUTCAR}} and help to show how well forces and stress are converged. For surfaces the correction term might be relatively large and testing has shown that the corrected forces converge much faster to the exact forces than uncorrected forces.

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

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

Karsai at 14:43, 16 January 2017

2017-01-16T14:43:38Z

← Older revision		Revision as of 14:43, 16 January 2017
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	{{TAGDEF\|~~ICORR~~\|[logical]\|.TRUE.}}		{{TAGDEF\|LCORR\|[logical]\|.TRUE.}}

	Description: Controls whether Harris corrections are calculated or not.		Description: Controls whether Harris corrections are calculated or not.

Karsai at 14:43, 16 January 2017

2017-01-16T14:43:17Z

← Older revision		Revision as of 14:43, 16 January 2017
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			{{TAGDEF\|ICORR\|[logical]\|.TRUE.}}

			Description: Controls whether Harris corrections are calculated or not.
			----

	~~\begin~~{~~tabular~~} {~~ll}~~		Based on the ideas of the {{TAG\|Harris Foulkes functional}} it is possible to derive a correction to the forces for non fully selfconsistent calculations, we call these corrections Harris corrections. For {{TAG\|LCORR}}=''.TRUE.'' these corrections are calculated and included in the stress-tensor and the forces. The contributions are explicitly written to the file {{TAG\|OUTCAR}} and help to show how well forces and stress are converged. For surfaces the correction term might be relatively large and testing has shown that the corrected forces converge much faster to the exact forces than uncorrected forces.
	~~Default: &~~ {~~\tt~~ LCORR}= .TRUE.
	~~\end~~{~~tabular~~}
	~~\vspace{5mm~~}

	~~\noindent~~		----
	~~Based on the ideas of the Harris Foulkes functional (see section \ref{ex~~-~~harris}) it~~		[[The_VASP_Manual\|Contents]]
	~~is possible to derive a correction to the forces for non fully~~
	~~selfconsistent calculations, we call these corrections~~		[[Category:INCAR]]
	~~Harris corrections. For {\tt LCORR}=.TRUE. these corrections are calculated~~
	~~and included in the stress~~-~~tensor and the forces. The contributions are~~
	~~explicitly written to the file OUTCAR and help to show how well forces and~~
	~~stress are converged. For surfaces the correction term might be relatively large~~
	~~and testing has shown that the corrected forces converge much faster~~
	~~to the exact forces than uncorrected forces.~~

Karsai: Created page with " \begin{tabular} {ll} Default: & {\tt LCORR}= .TRUE. \end{tabular} \vspace{5mm} \noindent Based on the ideas of the Harris Foulkes functional (see section \ref{ex-harris}) i..."

2017-01-16T14:39:59Z

Created page with " \begin{tabular} {ll} Default: & {\tt LCORR}= .TRUE. \end{tabular} \vspace{5mm} \noindent Based on the ideas of the Harris Foulkes functional (see section \ref{ex-harris}) i..."

New page

\begin{tabular} {ll}
Default: & {\tt LCORR}= .TRUE.
\end{tabular}
\vspace{5mm}

\noindent
Based on the ideas of the Harris Foulkes functional (see section \ref{ex-harris}) it
is possible to derive a correction to the forces for non fully
selfconsistent calculations, we call these corrections
Harris corrections. For {\tt LCORR}=.TRUE. these corrections are calculated
and included in the stress-tensor and the forces. The contributions are
explicitly written to the file OUTCAR and help to show how well forces and
stress are converged. For surfaces the correction term might be relatively large
and testing has shown that the corrected forces converge much faster
to the exact forces than uncorrected forces.