LVTOT - Revision history

Huebsch at 14:29, 17 October 2024

2024-10-17T14:29:13Z

← Older revision		Revision as of 14:29, 17 October 2024
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	----		----

	[[Category:INCAR tag~~]][[Category:Electronic minimization~~]][[Category:Electronic ground-state properties]][[Category:Potential]]		[[Category:INCAR tag]][[Category:Electronic ground-state properties]][[Category:Potential]]

Schlipf at 11:59, 11 June 2024

2024-06-11T11:59:22Z

← Older revision		Revision as of 11:59, 11 June 2024
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	----		----

	[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Potential]]		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Electronic ground-state properties]][[Category:Potential]]

Schlipf at 15:40, 10 June 2024

2024-06-10T15:40:02Z

← Older revision		Revision as of 15:40, 10 June 2024
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	----		----

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

Huebsch at 11:00, 6 February 2024

2024-02-06T11:00:34Z

← Older revision		Revision as of 11:00, 6 February 2024
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	{{TAGDEF\|LVTOT\|[logical]\|.FALSE.}}		{{TAGDEF\|LVTOT\|[logical]\|.FALSE.}}

	Description: ~~{{TAG\|LVTOT}} determines~~ whether the total local potential <math>V_{\text{LOCPOT}}(\mathbf{r})</math> (in eV) is written to the {{FILE\|LOCPOT}} file		Description: Determines whether the total local potential <math>V_{\text{LOCPOT}}(\mathbf{r})</math> (in eV) is written to the {{FILE\|LOCPOT}} file.
			----
	<math>		<math>
	V_{\text{LOCPOT}}(\mathbf{r}) =		V_{\text{LOCPOT}}(\mathbf{r}) =
	V(\mathbf{r}) +		V_{\text{ionic}}(\mathbf{r}) +
	\int \frac{n(\mathbf{r'})}{\|\mathbf{r}-\mathbf{r'}\|}d\mathbf{r'}+		\int \frac{n(\mathbf{r'})}{\|\mathbf{r}-\mathbf{r'}\|}d\mathbf{r'}+
	V_{\text{XC}}(\mathbf{r})		V_{\text{xc}}(\mathbf{r})
	</math>		</math>

	where <math>V(\mathbf{r})</math> is the ionic potential,		where <math>V_{\text{ionic}}(\mathbf{r})</math> is the ionic potential,
	the second term is the Hartree potential and		the second term is the Hartree potential, and
	<math>V_{\text{XC}}(\mathbf{r})</math> is the exchange-correlation potential.		<math>V_{\text{xc}}(\mathbf{r})</math> is the (semi-)local exchange-correlation potential.

			If {{TAG\|LVTOT}}=.TRUE., the <math>V_{\text{LOCPOT}}(\mathbf{r})</math> is written to the {{FILE\|LOCPOT}} file and the {{FILE\|POT}} file. The {{FILE\|POT}} file additionally contains the augmentation part.
			{{NB\|warning\|{{TAG\|LVHAR}}{{=}}T changes the content of the {{FILE\|LOCPOT}} file.}}
			{{TAG\|WRT_POTENTIAL}} also gives access to the total local potential and offers more options.

	If {{TAG\|~~LVTOT~~}}~~=.TRUE.~~, ~~the sum of the ionic, Hartree, and~~		== Related tags and articles ==
	~~exchange-correlation potential is written to the~~ {{FILE\|LOCPOT}} ~~file. Please~~		[[Computing the work function]], {{TAG\|LVHAR}}, {{FILE\|LOCPOT}}, {{TAG\|WRT_POTENTIAL}}, {{TAG\|LVACPOTAV}}, {{FILE\|POT}}
	~~also read the section on the tag~~ {{TAG\|~~LVHAR~~}} ~~for further information.~~

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

Karsai at 14:44, 8 April 2022

2022-04-08T14:44:32Z

← Older revision		Revision as of 14:44, 8 April 2022
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	----		----

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

Huebsch at 14:23, 6 April 2022

2022-04-06T14:23:15Z

← Older revision		Revision as of 14:23, 6 April 2022
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	----		----

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

Miranda.henrique at 10:13, 15 February 2021

2021-02-15T10:13:59Z

← Older revision		Revision as of 10:13, 15 February 2021
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	{{TAGDEF\|LVTOT\|[logical]\|.FALSE.}}		{{TAGDEF\|LVTOT\|[logical]\|.FALSE.}}

	Description: {{TAG\|LVTOT}} determines whether the total local potential is written to the {{FILE\|LOCPOT}} file. If {{TAG\|LVTOT}}=.TRUE., the sum of the ionic, Hartree and		Description: {{TAG\|LVTOT}} determines whether the total local potential <math>V_{\text{LOCPOT}}(\mathbf{r})</math> (in eV) is written to the {{FILE\|LOCPOT}} file
	exchange correlation potential is written to the LOCPOT file. Please
			<math>
			V_{\text{LOCPOT}}(\mathbf{r}) =
			V(\mathbf{r}) +
			\int \frac{n(\mathbf{r'})}{\|\mathbf{r}-\mathbf{r'}\|}d\mathbf{r'}+
			V_{\text{XC}}(\mathbf{r})
			</math>

			where <math>V(\mathbf{r})</math> is the ionic potential,
			the second term is the Hartree potential and
			<math>V_{\text{XC}}(\mathbf{r})</math> is the exchange-correlation potential.

			If {{TAG\|LVTOT}}=.TRUE., the sum of the ionic, Hartree, and
			exchange-correlation potential is written to the {{FILE\|LOCPOT}} file. Please
	also read the section on the tag {{TAG\|LVHAR}} for further information.		also read the section on the tag {{TAG\|LVHAR}} for further information.

Kresse at 15:54, 20 January 2021

2021-01-20T15:54:14Z

← Older revision		Revision as of 15:54, 20 January 2021
Line 1:		Line 1:
	{{TAGDEF\|LVTOT\|[logical]\|.FALSE.}}		{{TAGDEF\|LVTOT\|[logical]\|.FALSE.}}

	Description: {{TAG\|LVTOT}} determines whether the total local potential is written to the {{FILE\|LOCPOT}} file.		Description: {{TAG\|LVTOT}} determines whether the total local potential is written to the {{FILE\|LOCPOT}} file. If {{TAG\|LVTOT}}=.TRUE., the sum of the ionic, Hartree and
			exchange correlation potential is written to the LOCPOT file. Please
			also read the section on the tag {{TAG\|LVHAR}} for further information.

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

Karsai at 10:23, 19 April 2019

2019-04-19T10:23:11Z

← Older revision		Revision as of 10:23, 19 April 2019
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	{{sc\|LVTOT\|Examples\|Examples that use this tag}}		{{sc\|LVTOT\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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

Karsai at 18:44, 1 March 2019

2019-03-01T18:44:50Z

← Older revision		Revision as of 18:44, 1 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

← Older revision		Revision as of 15:54, 20 January 2021
Line 1:		Line 1:
	{{TAGDEF\|LVTOT\|[logical]\|.FALSE.}}		{{TAGDEF\|LVTOT\|[logical]\|.FALSE.}}

	Description: {{TAG\|LVTOT}} determines whether the total local potential is written to the {{FILE\|LOCPOT}} file.		Description: {{TAG\|LVTOT}} determines whether the total local potential is written to the {{FILE\|LOCPOT}} file. If {{TAG\|LVTOT}}=.TRUE., the sum of the ionic, Hartree and
			exchange correlation potential is written to the LOCPOT file. Please
			also read the section on the tag {{TAG\|LVHAR}} for further information.

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