Electrostatic corrections - Revision history

Kresse: Grammar correction

2026-03-17T07:23:09Z

Grammar correction

← Older revision		Revision as of 07:23, 17 March 2026
Line 2:		Line 2:

	== Suggested combination of tags for electrostatic corrections ==		== Suggested combination of tags for electrostatic corrections ==
	In cases where the system has no net charge and no net dipole moment, no specific tags need to be set and this section can be skipped.		In cases where the system has no net charge and no net dipole moment, no specific tags need to be set, and this section can be skipped.
	=== Bulk ===		=== Bulk ===
	If the system has a net dipole or net charge, please follow the recommendations of [[Dipole_corrections_for_defects_in_solids\|this]] wiki page.		If the system has a net dipole or net charge, please follow the recommendations of [[Dipole_corrections_for_defects_in_solids\|this]] wiki page.
Line 12:		Line 12:
	2. The center of charge should be set in the {{FILE\|INCAR}} file ({{TAG\|DIPOL}}= center of mass)		2. The center of charge should be set in the {{FILE\|INCAR}} file ({{TAG\|DIPOL}}= center of mass)

	3. Ensure that the cell is sufficiently large to determine the dipole moment with sufficient accuracy (see {{TAG\|DIPOL}}). If the cell is too small, the charge might ~~slash through~~ the vacuum, causing very slow convergence. Often convergence improves with the ~~size of the supercell~~.		3. Ensure that the cell is sufficiently large to determine the dipole moment with sufficient accuracy (see {{TAG\|DIPOL}}). If the cell is too small, the charge might slosh into the vacuum, causing very slow convergence. Often, convergence improves with the vacuum width.
	{{NB\|warning\|Surface calculations with a net charge result in total energies that do not converge. Relative energies may still be useful.}}		{{NB\|warning\|Surface calculations with a net charge result in total energies that do not converge. Relative energies may still be useful.}}

Line 32:		Line 32:
	In this section, we discuss step-by-step instructions to use the dipole corrections for slab calculations.		In this section, we discuss step-by-step instructions to use the dipole corrections for slab calculations.

	'''Step 1:''' Create a system ~~which~~ has enough vacuum on either side of the surface normal. An example for such a structure is shown below, for an fcc-Aluminium with a carbon adsorbed on one of its surface terminations.		'''Step 1:''' Create a system that has enough vacuum on either side of the surface normal. An example for such a structure is shown below, for an fcc-Aluminium with a carbon adsorbed on one of its surface terminations.
	Al3C		Al3C
	1.0000000000000000		1.0000000000000000
Line 48:		Line 48:
	Note that the system has plenty of vacuum on either side. This empty space is important for the potential corrections needed for the {{TAG\|LDIPOL}} tag.		Note that the system has plenty of vacuum on either side. This empty space is important for the potential corrections needed for the {{TAG\|LDIPOL}} tag.

	'''Step 2:''' Switch on the dipole corrections to the energy, potential and forces. Optionally set the {{TAG\|DIPOL}}		'''Step 2:''' Switch on the dipole corrections to the energy, potential, and forces. Optionally set the {{TAG\|DIPOL}}

	LDIPOL = T		LDIPOL = T

Huebsch at 12:29, 23 October 2025

2025-10-23T12:29:32Z

← Older revision		Revision as of 12:29, 23 October 2025
Line 72:		Line 72:
	{{TAG\|LMONO}},		{{TAG\|LMONO}},
	{{TAG\|EFIELD}}		{{TAG\|EFIELD}}

	~~{{sc\|Monopole Dipole and Quadrupole corrections\|Examples\|Examples that use this tag}}~~

	== References ==		== References ==
Line 81:		Line 79:
	</references>		</references>

	~~----~~		[[Category:Atoms and Molecules]][[Category:2D materials]][[Category:Electrostatics]][[Category:Howto]]

	[[Category:Atoms and Molecules]][[Category:~~Monopole Dipole and Quadrupole Corrections~~]][[Category:Electrostatics]][[Category:Howto]]

Wolloch: /* Surfaces */

2025-10-23T12:27:44Z

Surfaces

← Older revision		Revision as of 12:27, 23 October 2025
Line 5:		Line 5:
	=== Bulk ===		=== Bulk ===
	If the system has a net dipole or net charge, please follow the recommendations of [[Dipole_corrections_for_defects_in_solids\|this]] wiki page.		If the system has a net dipole or net charge, please follow the recommendations of [[Dipole_corrections_for_defects_in_solids\|this]] wiki page.
	=== Surfaces ===		=== [[:Category:2D_materials\|Surfaces]] ===
	If the system has a net dipole moment, a combination of {{TAG\|IDIPOL}}=1,2,3 and {{TAG\|LDIPOL}} tags may be used. The former corrects the energies, while the latter corrects the potential and forces. Optionally, {{TAG\|DIPOL}} may be set. The following options may be used to improve convergence for this case.		If the system has a net dipole moment, a combination of {{TAG\|IDIPOL}}=1,2,3 and {{TAG\|LDIPOL}} tags may be used. The former corrects the energies, while the latter corrects the potential and forces. Optionally, {{TAG\|DIPOL}} may be set. The following options may be used to improve convergence for this case.

Huebsch: Huebsch moved page Monopole Dipole and Quadrupole Corrections to Electrostatic corrections

2024-09-09T12:10:16Z

Huebsch moved page Monopole Dipole and Quadrupole Corrections to Electrostatic corrections

← Older revision	Revision as of 12:10, 9 September 2024
(No difference)

Huebsch at 13:01, 20 October 2023

2023-10-20T13:01:58Z

← Older revision		Revision as of 13:01, 20 October 2023
Line 83:		Line 83:
	----		----

	[[Category:Atoms and Molecules]][[Category:Monopole Dipole and Quadrupole Corrections]][[Category:Electrostatics]]		[[Category:Atoms and Molecules]][[Category:Monopole Dipole and Quadrupole Corrections]][[Category:Electrostatics]][[Category:Howto]]

Svijay at 09:10, 20 October 2023

2023-10-20T09:10:54Z

← Older revision		Revision as of 09:10, 20 October 2023
Line 83:		Line 83:
	----		----

	[[Category:Atoms and Molecules]][[Category:Monopole Dipole and Quadrupole Corrections]]		[[Category:Atoms and Molecules]][[Category:Monopole Dipole and Quadrupole Corrections]][[Category:Electrostatics]]

Ftran at 08:24, 20 October 2023

2023-10-20T08:24:32Z

← Older revision		Revision as of 08:24, 20 October 2023
Line 82:		Line 82:

	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:Atoms and Molecules]][[Category:Monopole Dipole and Quadrupole Corrections]]		[[Category:Atoms and Molecules]][[Category:Monopole Dipole and Quadrupole Corrections]]

Svijay: Svijay moved page Monopole Dipole and Quadrupole corrections to Monopole Dipole and Quadrupole Corrections

2023-10-20T03:32:29Z

Svijay moved page Monopole Dipole and Quadrupole corrections to Monopole Dipole and Quadrupole Corrections

← Older revision	Revision as of 03:32, 20 October 2023
(No difference)

Svijay at 13:49, 19 October 2023

2023-10-19T13:49:25Z

← Older revision		Revision as of 13:49, 19 October 2023
Line 48:		Line 48:
	Note that the system has plenty of vacuum on either side. This empty space is important for the potential corrections needed for the {{TAG\|LDIPOL}} tag.		Note that the system has plenty of vacuum on either side. This empty space is important for the potential corrections needed for the {{TAG\|LDIPOL}} tag.

	'''Step 2:''' Switch on the dipole corrections to the energy, potential and forces. Optionally set the {{TAG\|DIPOL}}~~, which sets the center of the cell.~~		'''Step 2:''' Switch on the dipole corrections to the energy, potential and forces. Optionally set the {{TAG\|DIPOL}}

	LDIPOL = T		LDIPOL = T

Svijay: Added example for the dipole moment

2023-10-19T13:47:17Z

Added example for the dipole moment

@@ Line 27: / Line 27: @@
 :Quadrupole corrections are only correct for cubic supercells (this means that the calculated 1/''L''<sup>3</sup> corrections are wrong for charged supercells if the supercell is non-cubic). In addition, we have found empirically that for charged systems with excess electrons ({{TAG|NELECT}}>{{TAG|NELECT}}<sub>neutral</sub>) more reliable results can be obtained if the energy after correction of the linear error (1/''L'') is plotted against 1/''L''<sup>3</sup> to extrapolate results manually for ''L''&rarr;&infin;. This is due to the uncertainties in extracting the quadrupole moment of systems with excess electrons.
 * Potential corrections are only possible for orthorhombic cells (at least the direction in which the potential is corrected must be orthogonal to the other two directions).
 == Related Tags and Sections ==