LOCPOT - Revision history

Huebsch at 08:23, 11 February 2025

2025-02-11T08:23:16Z

← Older revision		Revision as of 08:23, 11 February 2025
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	[[Category:Files]][[Category:Output ~~Files~~]][[Category:Electrostatics]][[Category:Potential]]		[[Category:Files]][[Category:Output files]][[Category:Electrostatics]][[Category:Potential]]

Schlipf: /* Related tags and articles */

2024-06-10T15:42:39Z

Huebsch at 07:12, 7 February 2024

2024-02-07T07:12:52Z

← Older revision		Revision as of 07:12, 7 February 2024
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	{{TAG\|LVTOT}},		{{TAG\|LVTOT}},
	{{TAG\|LVHAR}},		{{TAG\|LVHAR}},
	{{TAG\|WRT_POTENTIAL}}		{{TAG\|WRT_POTENTIAL}},
			{{FILE\|POT}}


	[[Category:Files]][[Category:Output Files]][[Category:Electrostatics]]		[[Category:Files]][[Category:Output Files]][[Category:Electrostatics]]

Huebsch at 11:16, 6 February 2024

2024-02-06T11:16:55Z

← Older revision		Revision as of 11:16, 6 February 2024
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	The [[LOCPOT]] file stores the local potential ~~<math>V_~~{~~\text~~{~~LOCPOT~~}}~~(\mathbf~~{r}~~)</math> (in eV) given by:~~		The {{FILE\|LOCPOT}} file stores the local potential (in eV). The definition of the written local potential depends on the settings for {{TAG\|LVTOT}}, {{TAG\|LVHAR}}, and {{TAG\|WRT_POTENTIAL}}.

	~~<math>~~		The format is similar to that of the {{TAG\|CHGCAR}} file, but it does not have the same data arrangement.
	V_{~~\text~~{~~LOCPOT~~}}(~~\mathbf~~{r}) =		For spin-unpolarized calculations ({{TAG\|ISPIN}}=1, {{TAG\|LNONCOLLINEAR}}=F), it contains a single dataset with the scalar potential.
	V(~~\mathbf~~{r}) +		For spin-polarized calculations ({{TAG\|ISPIN}}=2), it contains two datasets: spin up and spin down.
	~~\int \frac~~{n(~~\mathbf~~{r'})}{\|\~~mathbf~~{r}-\mathbf{r'}\|}~~d\mathbf~~{r'}+		For noncollinear calculations ({{TAG\|LNONCOLLINEAR}}=T), it contains four datasets in the spinor representation of the potential. In other words, it contains the scalar potential and the B-field-like potential <math>B_1</math>, <math>B_2</math>, and <math>B_3</math> in the basis defined by {{TAG\|SAXIS}} (see [[Known_issues#ncl-LOCPOT\|LOCPOT-format issue for VASP<6.4.3]]).
	V_{\text{XC}}(\mathbf{r})		{{NB\|warning\|Note for versions older than vasp.5.1.12: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting {{TAG\|LVHAR}} might or not add <math>V_{\text{XC}}(\mathbf{r})</math>. Please check this by searching for <tt>LEXCHG{{=}}-1</tt> in <tt>main.F</tt>. If the line <tt>LEXCHG{{=}}-1</tt> is commented out <math>V_{\text{XC}}(\mathbf{r})</math> is added otherwise it is not.}}
	</math>

	~~where <math>V(\mathbf~~{r}~~)</math> is the ionic potential~~,		== Related tags and articles ==
	~~the second term is the Hartree potential and~~		{{TAG\|LVACPOTAV}},
	~~<math>V_~~{~~\text~~{XC}}~~(\mathbf~~{r}~~)</math> is the exchange-correlation potential.~~		{{TAG\|LVTOT}},
			{{TAG\|LVHAR}},
			{{TAG\|WRT_POTENTIAL}}

	~~To write this file, {{TAG\|LVTOT}}=.TRUE. or {{TAG\|LVHAR}}=.TRUE. must be set in the [[INCAR]] file.~~
	~~If {{TAG\|LVHAR}}=.TRUE. the <math>V_{\text{XC}}(\mathbf{r})</math> is not included in <math>V_{\text{LOCPOT}}(\mathbf{r})</math>.~~

	~~The [[LOCPOT]] file format is similar to that of the {{TAG\|CHGCAR}} file but it does not have the same data arrangement.~~
	~~For spin unpolarized calculations it contains a single dataset with the potential.~~
	~~For collinear spin calculations ({{TAG\|ISPIN}}=2), it contains two datasets: spin up and spin down.~~
	~~For noncollinear calculations ({{TAG\|LNONCOLLINEAR}}=.TRUE.), it contains four datasets with spinor representation of the potential.~~
	{{NB\|warning\|Note for versions older than vasp.5.1.12: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting {{TAG\|LVHAR}} might or not add <math>V_{\text{XC}}(\mathbf{r})</math>. Please check this by searching for <tt>LEXCHG{{=}}-1</tt> in <tt>main.F</tt>. If the line <tt>LEXCHG{{=}}-1</tt> is commented out <math>V_{\text{XC}}(\mathbf{r})</math> is added otherwise it is not.}}

	[[Category:Files]] [[Category:Output Files]]		[[Category:Files]][[Category:Output Files]][[Category:Electrostatics]]

Miranda.henrique at 05:45, 29 July 2022

2022-07-29T05:45:15Z

← Older revision		Revision as of 05:45, 29 July 2022
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	{{NB\|warning\|Note for versions older than vasp.5.1.12: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting {{TAG\|LVHAR}} might or not add <math>V_{\text{XC}}(\mathbf{r})</math>. Please check this by searching for <tt>LEXCHG{{=}}-1</tt> in <tt>main.F</tt>. If the line <tt>LEXCHG{{=}}-1</tt> is commented out <math>V_{\text{XC}}(\mathbf{r})</math> is added otherwise it is not.}}		{{NB\|warning\|Note for versions older than vasp.5.1.12: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting {{TAG\|LVHAR}} might or not add <math>V_{\text{XC}}(\mathbf{r})</math>. Please check this by searching for <tt>LEXCHG{{=}}-1</tt> in <tt>main.F</tt>. If the line <tt>LEXCHG{{=}}-1</tt> is commented out <math>V_{\text{XC}}(\mathbf{r})</math> is added otherwise it is not.}}

	~~----~~
	[[Category:Files]] [[Category:Output Files]]		[[Category:Files]] [[Category:Output Files]]

Miranda.henrique at 05:45, 29 July 2022

2022-07-29T05:45:00Z

← Older revision		Revision as of 05:45, 29 July 2022
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	The [[LOCPOT]] file format is similar to that of the {{TAG\|CHGCAR}} file but it does not have the same data arrangement.		The [[LOCPOT]] file format is similar to that of the {{TAG\|CHGCAR}} file but it does not have the same data arrangement.
	For spin unpolarized calculations it contains a single dataset with the potential.		For spin unpolarized calculations it contains a single dataset with the potential.
	For collinear spin calculations (ISPIN=2), it contains two datasets: spin up and spin down.		For collinear spin calculations ({{TAG\|ISPIN}}=2), it contains two datasets: spin up and spin down.
	For noncollinear calculations (LNONCOLLINEAR=.TRUE.), it contains four datasets with spinor representation of the potential.		For noncollinear calculations ({{TAG\|LNONCOLLINEAR}}=.TRUE.), it contains four datasets with spinor representation of the potential.
			{{NB\|warning\|Note for versions older than vasp.5.1.12: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting {{TAG\|LVHAR}} might or not add <math>V_{\text{XC}}(\mathbf{r})</math>. Please check this by searching for <tt>LEXCHG{{=}}-1</tt> in <tt>main.F</tt>. If the line <tt>LEXCHG{{=}}-1</tt> is commented out <math>V_{\text{XC}}(\mathbf{r})</math> is added otherwise it is not.}}
	~~<em>~~Note for versions older than vasp.5.1.12~~</em>~~: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting {{TAG\|LVHAR}} might or not add <math>V_{\text{XC}}(\mathbf{r})</math>. Please check this by searching for <tt>LEXCHG=-1</tt> in <tt>main.F</tt>. If the line <tt>LEXCHG=-1</tt> is commented out <math>V_{\text{XC}}(\mathbf{r})</math> is added otherwise it is not.

	----		----
	[[Category:Files]] [[Category:Output Files]]		[[Category:Files]] [[Category:Output Files]]

Karsai at 05:39, 7 April 2021

2021-04-07T05:39:22Z

← Older revision		Revision as of 05:39, 7 April 2021
Line 21:		Line 21:

	<em>Note for versions older than vasp.5.1.12</em>: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting {{TAG\|LVHAR}} might or not add <math>V_{\text{XC}}(\mathbf{r})</math>. Please check this by searching for <tt>LEXCHG=-1</tt> in <tt>main.F</tt>. If the line <tt>LEXCHG=-1</tt> is commented out <math>V_{\text{XC}}(\mathbf{r})</math> is added otherwise it is not.		<em>Note for versions older than vasp.5.1.12</em>: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting {{TAG\|LVHAR}} might or not add <math>V_{\text{XC}}(\mathbf{r})</math>. Please check this by searching for <tt>LEXCHG=-1</tt> in <tt>main.F</tt>. If the line <tt>LEXCHG=-1</tt> is commented out <math>V_{\text{XC}}(\mathbf{r})</math> is added otherwise it is not.

			----
			[[Category:Files]] [[Category:Output Files]]

Miranda.henrique at 19:40, 12 February 2021

2021-02-12T19:40:30Z

← Older revision		Revision as of 19:40, 12 February 2021
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	The ~~{{TAG\|~~LOCPOT}} file stores the local potential (in eV).		The [[LOCPOT]] file stores the local potential <math>V_{\text{LOCPOT}}(\mathbf{r})</math> (in eV) given by:

	~~To write this file, the line~~		<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>

	~~LVTOT = .TRUE~~.		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.

	~~must be set in the {{TAG\|INCAR}}~~ file~~. Depending on~~ {{TAG\|~~LVHAR}} the total local~~		To write this file, {{TAG\|LVTOT}}=.TRUE. or {{TAG\|LVHAR}}=.TRUE. must be set in the [[INCAR]] file.
	~~Kohn-Sham potential ({{TAG\|LVHAR~~}}=.~~FALSE~~.) or ~~the sum of the Hartree and ionic potential (~~{{TAG\|LVHAR}}=.~~FALSE~~.~~) is written to~~ the ~~LOCPOT~~ file. ~~From VASP.5.2.12 onwards,~~ {{TAG\|~~LVTOT~~}}=.TRUE. ~~writes the local potential ''including''~~ the ~~exchange-correlation contribution on~~ {{~~TAG\|LOCPOT~~}}~~, since~~ {{~~TAG\|LVHAR~~}} ~~defaults to .FALSE~~.		If {{TAG\|LVHAR}}=.TRUE. the <math>V_{\text{XC}}(\mathbf{r})</math> is not included in <math>V_{\text{LOCPOT}}(\mathbf{r})</math>.

	~~MIND: {{TAG\|LVHAR}} was added at some point in vasp.5.1.12, please check whether your version supports this tag (the tag is written out at the beginning of the OUTCAR file).~~		The [[LOCPOT]] file format is similar to that of the {{TAG\|CHGCAR}} file but it does not have the same data arrangement.
	Versions not supporting {{TAG\|LVHAR}} might write either the total Kohn-Sham potential or the electrostatic potential. Please check main.F by searching for ''LEXCHG=-1'' in main.F. If the line ''LEXCHG=-1'' is commented out, the exchange-correlation potential is added, whereas if the line is present, only the electrostatic potential is written to the file.

	The ~~{{TAG\|~~LOCPOT}} file format is similar to that of the {{TAG\|CHGCAR}} file but it does not have the same data arrangement.
	For spin unpolarized calculations it contains a single dataset with the potential.		For spin unpolarized calculations it contains a single dataset with the potential.
	For collinear spin calculations (ISPIN=2), it contains two datasets: spin up and spin down.		For collinear spin calculations (ISPIN=2), it contains two datasets: spin up and spin down.
	For noncollinear calculations (LNONCOLLINEAR=.TRUE.), it contains four datasets with spinor representation of the potential.		For noncollinear calculations (LNONCOLLINEAR=.TRUE.), it contains four datasets with spinor representation of the potential.

			<em>Note for versions older than vasp.5.1.12</em>: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting {{TAG\|LVHAR}} might or not add <math>V_{\text{XC}}(\mathbf{r})</math>. Please check this by searching for <tt>LEXCHG=-1</tt> in <tt>main.F</tt>. If the line <tt>LEXCHG=-1</tt> is commented out <math>V_{\text{XC}}(\mathbf{r})</math> is added otherwise it is not.
	----

	~~[[Category:Files]][[Category:Output Files]]~~

Kresse at 15:50, 20 January 2021

2021-01-20T15:50:51Z

← Older revision		Revision as of 15:50, 20 January 2021
Line 6:		Line 6:

	must be set in the {{TAG\|INCAR}} file. Depending on {{TAG\|LVHAR}} the total local		must be set in the {{TAG\|INCAR}} file. Depending on {{TAG\|LVHAR}} the total local
	Kohn-Sham potential ({{TAG\|LVHAR}}=.FALSE.) or the sum of the Hartree and ionic potential ({{TAG\|LVHAR}}=.FALSE.) is written to the LOCPOT file.		Kohn-Sham potential ({{TAG\|LVHAR}}=.FALSE.) or the sum of the Hartree and ionic potential ({{TAG\|LVHAR}}=.FALSE.) is written to the LOCPOT file. From VASP.5.2.12 onwards, {{TAG\|LVTOT}}=.TRUE. writes the local potential ''including'' the exchange-correlation contribution on {{TAG\|LOCPOT}}, since {{TAG\|LVHAR}} defaults to .FALSE.

	~~Note that~~ {{TAG\|LVHAR}} was added at some point in vasp.5, please check whether your version		MIND: {{TAG\|LVHAR}} was added at some point in vasp.5.1.12, please check whether your version supports this tag (the tag is written out at the beginning of the OUTCAR file).
	supports this tag (the tag is written out at the beginning of the OUTCAR file).

	~~Mind:~~
	Versions not supporting {{TAG\|LVHAR}} might write either the total Kohn-Sham potential or the electrostatic potential. Please check main.F by searching for ''LEXCHG=-1'' in main.F. If the line ''LEXCHG=-1'' is commented out, the exchange-correlation potential is added, whereas if the line is present, only the electrostatic potential is written to the file.		Versions not supporting {{TAG\|LVHAR}} might write either the total Kohn-Sham potential or the electrostatic potential. Please check main.F by searching for ''LEXCHG=-1'' in main.F. If the line ''LEXCHG=-1'' is commented out, the exchange-correlation potential is added, whereas if the line is present, only the electrostatic potential is written to the file.

Line 19:		Line 16:
	For noncollinear calculations (LNONCOLLINEAR=.TRUE.), it contains four datasets with spinor representation of the potential.		For noncollinear calculations (LNONCOLLINEAR=.TRUE.), it contains four datasets with spinor representation of the potential.

	For VASP.5.2.12 and newer: {{TAG\|LVTOT}}=.TRUE. writes the local potential ''including'' the exchange-correlation contribution on {{TAG\|LOCPOT}}. {{TAG\|LVHAR}}=.TRUE. writes the local potential ''excluding'' the exchange-correlation potential on {{TAG\|LOCPOT}}.
	----		----

	[[Category:Files]][[Category:Output Files]]		[[Category:Files]][[Category:Output Files]]

Kresse at 15:48, 20 January 2021

2021-01-20T15:48:50Z

← Older revision		Revision as of 15:48, 20 January 2021
Line 6:		Line 6:

	must be set in the {{TAG\|INCAR}} file. Depending on {{TAG\|LVHAR}} the total local		must be set in the {{TAG\|INCAR}} file. Depending on {{TAG\|LVHAR}} the total local
	Kohn-Sham potential ({{TAG\|LVHAR}}=.FALSE.) or the sum of the Hartree and ionic potential ({{TAG\|LVHAR}=.FALSE.}}) is written to the LOCPOT file.		Kohn-Sham potential ({{TAG\|LVHAR}}=.FALSE.) or the sum of the Hartree and ionic potential ({{TAG\|LVHAR}}=.FALSE.) is written to the LOCPOT file.

	Note that {{TAG\|LVHAR} was added at some point in vasp.5, please check whether your version		Note that {{TAG\|LVHAR}} was added at some point in vasp.5, please check whether your version
	supports this tag.		supports this tag (the tag is written out at the beginning of the OUTCAR file).

	Mind:		Mind:
	Versions not supporting {{TAG\|LVHAR}~~=.FALSE.~~ might write ~~out~~ either the total Kohn-Sham potential or the electrostatic potential. Please check main.F searching for ''LEXCHG=-1'' in main.F. If the line ''LEXCHG=-1'' is commented out, the exchange correlation is added.		Versions not supporting {{TAG\|LVHAR}} might write either the total Kohn-Sham potential or the electrostatic potential. Please check main.F by searching for ''LEXCHG=-1'' in main.F. If the line ''LEXCHG=-1'' is commented out, the exchange-correlation potential is added, whereas if the line is present, only the electrostatic potential is written to the file.

	The {{TAG\|LOCPOT}} file format is similar to that of the {{TAG\|CHGCAR}} file but it does not have the same data arrangement.		The {{TAG\|LOCPOT}} file format is similar to that of the {{TAG\|CHGCAR}} file but it does not have the same data arrangement.

← Older revision		Revision as of 07:12, 7 February 2024
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	{{TAG\|LVTOT}},		{{TAG\|LVTOT}},
	{{TAG\|LVHAR}},		{{TAG\|LVHAR}},
	{{TAG\|WRT_POTENTIAL}}		{{TAG\|WRT_POTENTIAL}},
			{{FILE\|POT}}


	[[Category:Files]][[Category:Output Files]][[Category:Electrostatics]]		[[Category:Files]][[Category:Output Files]][[Category:Electrostatics]]

← Older revision		Revision as of 15:48, 20 January 2021
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	must be set in the {{TAG\|INCAR}} file. Depending on {{TAG\|LVHAR}} the total local		must be set in the {{TAG\|INCAR}} file. Depending on {{TAG\|LVHAR}} the total local
	Kohn-Sham potential ({{TAG\|LVHAR}}=.FALSE.) or the sum of the Hartree and ionic potential ({{TAG\|LVHAR}=.FALSE.}}) is written to the LOCPOT file.		Kohn-Sham potential ({{TAG\|LVHAR}}=.FALSE.) or the sum of the Hartree and ionic potential ({{TAG\|LVHAR}}=.FALSE.) is written to the LOCPOT file.

	Note that {{TAG\|LVHAR} was added at some point in vasp.5, please check whether your version		Note that {{TAG\|LVHAR}} was added at some point in vasp.5, please check whether your version
	supports this tag.		supports this tag (the tag is written out at the beginning of the OUTCAR file).

	Mind:		Mind:
	Versions not supporting {{TAG\|LVHAR}~~=.FALSE.~~ might write ~~out~~ either the total Kohn-Sham potential or the electrostatic potential. Please check main.F searching for ''LEXCHG=-1'' in main.F. If the line ''LEXCHG=-1'' is commented out, the exchange correlation is added.		Versions not supporting {{TAG\|LVHAR}} might write either the total Kohn-Sham potential or the electrostatic potential. Please check main.F by searching for ''LEXCHG=-1'' in main.F. If the line ''LEXCHG=-1'' is commented out, the exchange-correlation potential is added, whereas if the line is present, only the electrostatic potential is written to the file.

	The {{TAG\|LOCPOT}} file format is similar to that of the {{TAG\|CHGCAR}} file but it does not have the same data arrangement.		The {{TAG\|LOCPOT}} file format is similar to that of the {{TAG\|CHGCAR}} file but it does not have the same data arrangement.

← Older revision		Revision as of 15:42, 10 June 2024
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	[[Category:Files]][[Category:Output Files]][[Category:Electrostatics]]		[[Category:Files]][[Category:Output Files]][[Category:Electrostatics]][[Category:Potential]]