LVHAR - Revision history

Schlipf: /* Related tags and articles */

2024-06-10T15:42:17Z

Schlipf: /* Related tags and articles */

2024-06-10T15:41:01Z

Schlipf: /* Related tags and articles */

2024-06-10T15:40:44Z

Huebsch at 14:13, 6 February 2024

2024-02-06T14:13:08Z

← Older revision		Revision as of 14:13, 6 February 2024
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	{{TAGDEF\|LVHAR\|[logical]\|.FALSE.}}		{{TAGDEF\|LVHAR\|[logical]\|.FALSE.}}

	Description ~~(for VASP.5.2.12 and higher)~~:		Description: Determines whether the local potential <math>V_{\text{ionic}}(\mathbf{r}) +V_{\text{hartree}}(\mathbf{r}) </math> (in eV) is written to the {{FILE\|LOCPOT}} file.
	~~The~~ potential <math>V_{\text{~~LOCPOT~~}}(\mathbf{r})</math> (in eV) written to the [[LOCPOT]] file is		----

	<math>		<math>
	V_{\text{~~LOCPOT~~}}(\mathbf{r}) =		V_{\text{ionic}}(\mathbf{r})+V_{\text{hartree}}(\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})~~
	</math>		</math>

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

	If {{TAG\|~~LVHAR~~}}=.~~TRUE. is set in~~ the ~~INCAR~~ file, the ~~file [[LOCPOT]] is written without~~ the ~~<math>V_~~{~~\text~~{XC}}~~(\mathbf~~{r}~~)</math> contribution being added up.~~		The local potential is written to the {{FILE\|LOCPOT}} file and hence to the same file as the local potential for {{TAG\|LVTOT}}=T. Carefully check that the {{FILE\|LOCPOT}} file contains the potential you expect.
	~~Use~~ {{TAG\|LVTOT}}=.~~TRUE.~~ to ~~include~~ <math>V_{\text{XC}}(\mathbf{r})</math> ~~contribution~~.		{{TAG\|WRT_POTENTIAL}} also gives access to the ionic and Hartree potentials and offers more options.
			{{NB\|warning\|Setting {{TAG\|LVHAR}}{{=}}True will set {{TAG\|LVTOT}}{{=}}False.}}
			See {{TAG\|LOCPOT}} to find out how to write <math>V_{\text{ionic}}(\mathbf{r}) +V_{\text{hartree}}(\mathbf{r}) </math> in VASP < 5.2.12.

	~~----~~		== Related tags and articles ==
	~~<!--~~		[[Computing the work function]], {{TAG\|LVTOT}}, {{FILE\|LOCPOT}}, {{TAG\|WRT_POTENTIAL}}, {{TAG\|LVACPOTAV}}
	~~Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange-correlation potential.~~
	~~-->~~
	~~See~~ [[~~LOCPOT~~]] ~~to find out how to not include the <math>V_~~{~~\text~~{XC}}~~(\mathbf~~{r}~~)</math> in older versions of VASP.~~

	{{sc\|LVHAR\|Examples\|Examples that use this tag}}		{{sc\|LVHAR\|Examples\|Examples that use this tag}}
	~~----~~

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

Karsai at 14:44, 8 April 2022

2022-04-08T14:44:19Z

← 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 14:22, 6 April 2022

2022-04-06T14:22:56Z

← Older revision		Revision as of 14:22, 6 April 2022
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	----		----

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

Miranda.henrique at 10:15, 15 February 2021

2021-02-15T10:15:00Z

← Older revision		Revision as of 10:15, 15 February 2021
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	<math>V_{\text{XC}}(\mathbf{r})</math> is the exchange-correlation potential.		<math>V_{\text{XC}}(\mathbf{r})</math> is the exchange-correlation potential.

	If {{TAG\|LVHAR}}=.TRUE. is set in the INCAR file, the file [[LOCPOT]] is written without the <math>V_{\text{XC}}(\mathbf{r})</math> contribution.		If {{TAG\|LVHAR}}=.TRUE. is set in the INCAR file, the file [[LOCPOT]] is written without the <math>V_{\text{XC}}(\mathbf{r})</math> contribution being added up.
	Use {{TAG\|LVTOT}}=.TRUE. to include <math>V_{\text{XC}}(\mathbf{r})</math> contribution.		Use {{TAG\|LVTOT}}=.TRUE. to include <math>V_{\text{XC}}(\mathbf{r})</math> contribution.

Miranda.henrique at 10:11, 15 February 2021

2021-02-15T10:11:42Z

← Older revision		Revision as of 10:11, 15 February 2021
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	{{TAGDEF\|LVHAR\|[logical]\|.FALSE.}}		{{TAGDEF\|LVHAR\|[logical]\|.FALSE.}}

	Description (for VASP.5.2.12 and higher): ~~This tag determines whether the total local~~ potential (~~saved~~ to the file {{~~TAG\|~~LOCPOT}}) ~~contains the entire local Kohn-Sham potential~~ (~~ionic~~ + ~~Hartree~~ + ~~exchange correlation~~) or the ~~electrostatic contributions only (~~ionic + Hartree, {{~~TAG\|LVHAR~~}}~~=.TRUE.~~). If {{TAG\|LVHAR}}=.TRUE. is set in the INCAR file, the file {{~~TAG\|LOCPOT~~}} ~~is written and it contains only~~		Description (for VASP.5.2.12 and higher):
	~~the electrostatic~~ contribution ~~to the local potential~~.		The potential <math>V_{\text{LOCPOT}}(\mathbf{r})</math> (in eV) written to the [[LOCPOT]] file is
	Use {{TAG\|LVTOT}}=.TRUE. to include ~~the exchange correlation~~ contribution ~~to the local potential as well~~.
			<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\|LVHAR}}=.TRUE. is set in the INCAR file, the file [[LOCPOT]] is written without the <math>V_{\text{XC}}(\mathbf{r})</math> contribution.
			Use {{TAG\|LVTOT}}=.TRUE. to include <math>V_{\text{XC}}(\mathbf{r})</math> contribution.

	----		----
	~~This tag is available in VASP.5.2.12 and newer versions.~~
	<!--		<!--
	Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange correlation potential.		Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange-correlation potential.
	-->		-->
	See ~~{{TAG\|~~LOCPOT}} to find out how to ~~write only~~ the ~~electrostatic contributions on LOCPOT for~~ older versions of VASP.		See [[LOCPOT]] to find out how to not include the <math>V_{\text{XC}}(\mathbf{r})</math> in older versions of VASP.

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

Kresse at 15:52, 20 January 2021

2021-01-20T15:52:45Z

← Older revision		Revision as of 15:52, 20 January 2021
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	{{TAGDEF\|LVHAR\|[logical]\|.FALSE.}}		{{TAGDEF\|LVHAR\|[logical]\|.FALSE.}}

	Description (for VASP.5.2.12 and higher): This tag determines whether the total local potential (saved in the file {{TAG\|LOCPOT}}) contains the entire local potential (ionic + Hartree + exchange correlation) or the electrostatic contributions only (ionic + Hartree, {{TAG\|LVHAR}}=.TRUE.). If {{TAG\|LVHAR}}=.TRUE. the file {{TAG\|LOCPOT}} is written and it contains only		Description (for VASP.5.2.12 and higher): This tag determines whether the total local potential (saved to the file {{TAG\|LOCPOT}}) contains the entire local Kohn-Sham potential (ionic + Hartree + exchange correlation) or the electrostatic contributions only (ionic + Hartree, {{TAG\|LVHAR}}=.TRUE.). If {{TAG\|LVHAR}}=.TRUE. is set in the INCAR file, the file {{TAG\|LOCPOT}} is written and it contains only
	the electrostatic contribution to the local potential. Use {{TAG\|LVTOT}} to ~~add also~~ the exchange correlation contribution to the local potential ~~written on {{TAG\|LOCPOT}}~~.		the electrostatic contribution to the local potential.
			Use {{TAG\|LVTOT}}=.TRUE. to include the exchange correlation contribution to the local potential as well.

	----		----

Gilles at 17:34, 30 November 2020

2020-11-30T17:34:04Z

← Older revision		Revision as of 17:34, 30 November 2020
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	Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange correlation potential.		Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange correlation potential.
	-->		-->
	See {{TAG\|LOCPOT}} to ~~see~~ how to write only the electrostatic contributions on LOCPOT for older versions of VASP.		See {{TAG\|LOCPOT}} to find out how to write only the electrostatic contributions on LOCPOT for older versions of VASP.

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

← Older revision		Revision as of 15:42, 10 June 2024
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	{{sc\|LVHAR\|Examples\|Examples that use this tag}}		{{sc\|LVHAR\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Electrostatics]]		[[Category:INCAR tag]][[Category:Electrostatics]][[Category:Potential]]

← Older revision		Revision as of 15:41, 10 June 2024
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	{{sc\|LVHAR\|Examples\|Examples that use this tag}}		{{sc\|LVHAR\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Electrostatics~~]][[Category:Potential~~]]		[[Category:INCAR tag]][[Category:Electrostatics]]

← Older revision		Revision as of 15:40, 10 June 2024
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	{{sc\|LVHAR\|Examples\|Examples that use this tag}}		{{sc\|LVHAR\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Electrostatics]]		[[Category:INCAR tag]][[Category:Electrostatics]][[Category:Potential]]