Category:Electrostatics - Revision history

Svijay: /* Summary of relevant INCAR tags */

2024-12-18T10:51:34Z

Summary of relevant INCAR tags

← Older revision		Revision as of 10:51, 18 December 2024
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	\| No		\| No
	\| Yes		\| Yes
	\| {{TAG\|IDIPOL}}, {{TAG\|LDIPOL}}, {{TAG\|DIPOL}}		\| {{TAG\|IDIPOL}}, {{TAG\|LDIPOL}}, {{TAG\|DIPOL}}, {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}}
	\|-		\|-
	\| 2D		\| 2D
	\| Yes		\| Yes
	\| Yes		\| Yes
	\| {{TAG\|NELECT}}		\| {{TAG\|NELECT}}, {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}}
	\|-		\|-
	\| 1D		\| 1D
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	\| Yes		\| Yes
	\| No		\| No
	\| {{TAG\|NELECT}}, {{TAG\|LMONO}}, {{TAG\|LDIPOL}}		\| {{TAG\|NELECT}}, {{TAG\|LMONO}}, {{TAG\|LDIPOL}}, {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}}
	\|-		\|-
	\| 0D		\| 0D
	\| No		\| No
	\| Yes		\| Yes
	\| {{TAG\|LDIPOL}}		\| {{TAG\|LDIPOL}}, {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}}
	\|-		\|-
	\| 0D		\| 0D
	\| Yes		\| Yes
	\| Yes		\| Yes
	\| {{TAG\|NELECT}}, {{TAG\|LMONO}}, {{TAG\|LDIPOL}}		\| {{TAG\|NELECT}}, {{TAG\|LMONO}}, {{TAG\|LDIPOL}}, {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}}
	\|}		\|}
	{{NB\|tip\| If an external electrostatic field is desired for slab or molecular calculations, see {{TAG\|EFIELD}}.}}		{{NB\|tip\| If an external electrostatic field is desired for slab or molecular calculations, see {{TAG\|EFIELD}}.}}

Svijay: /* Summary of relevant INCAR tags */

2024-12-18T10:51:05Z

Summary of relevant INCAR tags

← Older revision		Revision as of 10:51, 18 December 2024
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	\| Yes		\| Yes
	\| No		\| No
	\| {{TAG\|NELECT}}		\| {{TAG\|NELECT}}, {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}}
	\|-		\|-
	\| 2D		\| 2D

Svijay: /* How to */

2024-10-17T11:54:11Z

How to

← Older revision		Revision as of 11:54, 17 October 2024
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	* [[Computing_the_work_function\| Computing the work function]]		* [[Computing_the_work_function\| Computing the work function]]
	* [[Dipole_corrections_for_defects_in_solids\|Dipole correction for defects in solids]]		* [[Dipole_corrections_for_defects_in_solids\|Dipole correction for defects in solids]]

			<!--
			* [[Dipole corrections for defects and charged defects\| Dipole correction for defects and charged defects]]
			* [[Charged systems with density functional theory\| Charged systems with density functional theory]]
			-->

	[[Category:Electronic ground-state properties]]		[[Category:Electronic ground-state properties]]

Svijay: /* How to */

2024-10-17T11:50:43Z

How to

← Older revision		Revision as of 11:50, 17 October 2024
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	== How to ==		== How to ==
	Practical guides to electrostatic corrections implemented in VASP:		Practical guides to electrostatic corrections implemented in VASP:
			* [[Electrostatic corrections\| Electrostatic corrections]]
	* [[Computing_the_work_function\| Computing the work function]]		* [[Computing_the_work_function\| Computing the work function]]
	* [[Electrostatic corrections\| Electrostatic corrections]]
	* [[Dipole_corrections_for_defects_in_solids\|Dipole correction for defects in solids]]		* [[Dipole_corrections_for_defects_in_solids\|Dipole correction for defects in solids]]

	[[Category:Electronic ground-state properties]]		[[Category:Electronic ground-state properties]]

Svijay: /* How to */

2024-10-17T11:50:22Z

How to

← Older revision		Revision as of 11:50, 17 October 2024
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	Practical guides to electrostatic corrections implemented in VASP:		Practical guides to electrostatic corrections implemented in VASP:
	* [[Computing_the_work_function\| Computing the work function]]		* [[Computing_the_work_function\| Computing the work function]]
	* [[~~Monopole_Dipole_and_Quadrupole_Corrections~~\|~~Monopole, Dipole and Quadrupole Corrections~~]]		* [[Electrostatic corrections\| Electrostatic corrections]]
	* [[Dipole_corrections_for_defects_in_solids\|Dipole correction for defects in solids]]		* [[Dipole_corrections_for_defects_in_solids\|Dipole correction for defects in solids]]

	[[Category:Electronic ground-state properties]]		[[Category:Electronic ground-state properties]]

Schlipf at 15:28, 10 June 2024

2024-06-10T15:28:54Z

← Older revision		Revision as of 15:28, 10 June 2024
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	* [[Monopole_Dipole_and_Quadrupole_Corrections\|Monopole, Dipole and Quadrupole Corrections]]		* [[Monopole_Dipole_and_Quadrupole_Corrections\|Monopole, Dipole and Quadrupole Corrections]]
	* [[Dipole_corrections_for_defects_in_solids\|Dipole correction for defects in solids]]		* [[Dipole_corrections_for_defects_in_solids\|Dipole correction for defects in solids]]

			[[Category:Electronic ground-state properties]]

Svijay at 08:56, 5 February 2024

2024-02-05T08:56:19Z

← Older revision		Revision as of 08:56, 5 February 2024
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	Computing the properties of charged and dipolar systems requires proper treatment of the '''electrostatics'''. Without appropriate corrections, the energies, forces, and potentials will not correspond to the expected boundary conditions. This page provides a summary of the corrections that are implemented and the relevant {{TAG\|INCAR}} tags to activate these corrections. Practical details regarding convergence, setting up, and running relevant calculations can be found in the how-to section.		Computing the properties of charged and dipolar systems requires proper treatment of the '''electrostatics'''. Without appropriate corrections, the energies, forces, and potentials will not correspond to the expected boundary conditions. This page provides a summary of the corrections that are implemented and the relevant {{TAG\|INCAR}} tags to activate these corrections. Practical details regarding convergence, setting up, and running relevant calculations can be found in the how-to section.
	== Summary of relevant INCAR tags ==		== Summary of relevant INCAR tags ==
	The table contains a summary of {{FILE\|INCAR}} tags for performing monopole, dipole, and quadrupole corrections. Please see the relevant pages of the respective tags for more detailed information. In general, we refer to a 3D system as a system with periodicity in all three dimensions of a cell, a 2D system as having requirements of periodicity only along two out of the three dimensions (eg. a slab or a 2D-material such as graphene), a 1D system as having requirements of periodicity along only one out of the three dimensions (eg. a nano-rod) and a 0D system as having no requirements of periodicity.		The table contains a summary of {{FILE\|INCAR}} tags for performing monopole, dipole, and quadrupole corrections. Please see the relevant pages of the respective tags for more detailed information. In general, we refer to a 3D system as a system with periodicity in all three dimensions of a cell, a 2D system as having requirements of periodicity only along two out of the three dimensions (eg. a slab or a 2D-material such as graphene), a 1D system as having requirements of periodicity along only one out of the three dimensions (eg. a nano-rod) and a 0D system as having no requirements of periodicity (such as an atom or a molecule).

	{\|cellpadding="5" cellspacing="0" border="1"		{\|cellpadding="5" cellspacing="0" border="1"

Svijay at 08:55, 5 February 2024

2024-02-05T08:55:08Z

← Older revision		Revision as of 08:55, 5 February 2024
Line 1:		Line 1:
	Computing the properties of charged and dipolar systems requires proper treatment of the '''electrostatics'''. Without appropriate corrections, the energies, forces, and potentials will not correspond to the expected boundary conditions. This page provides a summary of the corrections that are implemented and the relevant {{TAG\|INCAR}} tags to activate these corrections. Practical details regarding convergence, setting up, and running relevant calculations can be found in the how-to section.		Computing the properties of charged and dipolar systems requires proper treatment of the '''electrostatics'''. Without appropriate corrections, the energies, forces, and potentials will not correspond to the expected boundary conditions. This page provides a summary of the corrections that are implemented and the relevant {{TAG\|INCAR}} tags to activate these corrections. Practical details regarding convergence, setting up, and running relevant calculations can be found in the how-to section.
	== Summary of relevant INCAR tags ==		== Summary of relevant INCAR tags ==
	The table contains a summary of {{FILE\|INCAR}} tags for performing monopole, dipole, and quadrupole corrections. Please see the relevant pages of the respective tags for more detailed information.		The table contains a summary of {{FILE\|INCAR}} tags for performing monopole, dipole, and quadrupole corrections. Please see the relevant pages of the respective tags for more detailed information. In general, we refer to a 3D system as a system with periodicity in all three dimensions of a cell, a 2D system as having requirements of periodicity only along two out of the three dimensions (eg. a slab or a 2D-material such as graphene), a 1D system as having requirements of periodicity along only one out of the three dimensions (eg. a nano-rod) and a 0D system as having no requirements of periodicity.

	{\|cellpadding="5" cellspacing="0" border="1"		{\|cellpadding="5" cellspacing="0" border="1"

Huebsch at 10:29, 20 October 2023

2023-10-20T10:29:06Z

← Older revision		Revision as of 10:29, 20 October 2023
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	~~== Introduction ==~~		Computing the properties of charged and dipolar systems requires proper treatment of the '''electrostatics'''. Without appropriate corrections, the energies, forces, and potentials will not correspond to the expected boundary conditions. This page provides a summary of the corrections that are implemented and the relevant {{TAG\|INCAR}} tags to activate these corrections. Practical details regarding convergence, setting up, and running relevant calculations can be found in the how-to section.
	~~Corrections to~~ the ~~electrostatics for~~ charged and dipolar systems ~~are implemented in VASP. Care must be taken while computing properties~~ of ~~charged systems~~. Without appropriate corrections, the energies, forces and potentials will not correspond to the expected boundary conditions. This page provides a summary of the corrections that are implemented and the relevant {{TAG\|INCAR}} tags to activate these corrections. Practical details regarding convergence, setting up and running relevant calculations can be found in the how to section.

	== Summary of relevant INCAR tags ==		== Summary of relevant INCAR tags ==
	~~This section~~ contains a summary of ~~all the~~ {{FILE\|INCAR}} tags ~~that are currently implemented~~ for performing monopole, dipole and quadrupole corrections ~~using VASP~~. Please see the relevant pages of the respective tags for more detailed information.		The table contains a summary of {{FILE\|INCAR}} tags for performing monopole, dipole, and quadrupole corrections. Please see the relevant pages of the respective tags for more detailed information.

	{\|cellpadding="5" cellspacing="0" border="1"		{\|cellpadding="5" cellspacing="0" border="1"
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	\| {{TAG\|NELECT}}, {{TAG\|LMONO}}, {{TAG\|LDIPOL}}		\| {{TAG\|NELECT}}, {{TAG\|LMONO}}, {{TAG\|LDIPOL}}
	\|}		\|}
	{{NB\|tip\| If an external electrostatic field is desired for slab, or molecular calculations, see {{TAG\|EFIELD}}}}		{{NB\|tip\| If an external electrostatic field is desired for slab or molecular calculations, see {{TAG\|EFIELD}}.}}

	== How to ==		== How to ==

Huebsch: /* How to */

2023-10-20T10:22:09Z

How to

← Older revision		Revision as of 10:22, 20 October 2023
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	== How to ==		== How to ==
	Practical ~~guide~~ to electrostatic corrections implemented in VASP		Practical guides to electrostatic corrections implemented in VASP:
			* [[Computing_the_work_function\| Computing the work function]]
	* [[Monopole_Dipole_and_Quadrupole_Corrections\|Monopole, Dipole and Quadrupole Corrections]]		* [[Monopole_Dipole_and_Quadrupole_Corrections\|Monopole, Dipole and Quadrupole Corrections]]
	* [[Dipole_corrections_for_defects_in_solids\|Dipole correction for defects in solids]]		* [[Dipole_corrections_for_defects_in_solids\|Dipole correction for defects in solids]]
	* [[Computing_the_Workfunction\| Computing the Workfunction]]