Electrostatic corrections - Revision history

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

2024-09-09T12:10:16Z

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2023-10-20T13:01:58Z

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	[[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]]

2023-10-20T09:10:54Z

← Older revision		Revision as of 09:10, 20 October 2023
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	[[Category:Atoms and Molecules]][[Category:Monopole Dipole and Quadrupole Corrections]]		[[Category:Atoms and Molecules]][[Category:Monopole Dipole and Quadrupole Corrections]][[Category:Electrostatics]]

2023-10-20T08:24:32Z

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

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

2023-10-20T03:32:29Z

← Older revision	Revision as of 03:32, 20 October 2023
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2023-10-19T13:49:25Z

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	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

2023-10-19T13:47:17Z

Added example for the dipole moment

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 :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 ==

2023-10-19T12:55:50Z

← Older revision		Revision as of 12:55, 19 October 2023
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	=== Molecules ===		=== Molecules ===
	If the system has a net dipole moment, use the {{TAG\|LDIPOL}} tag. The former corrects the energies, while the latter corrects the potential and forces. Optionally, {{TAG\|DIPOL}} may be set.		If the system has a net dipole moment, use the {{TAG\|LDIPOL}} tag. The former corrects the energies, while the latter corrects the potential and forces. Optionally, {{TAG\|DIPOL}} may be set.



	== Current limitations ==		== Current limitations ==

2023-10-19T12:53:57Z

Move table to category page

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 For charged cells or for calculations of molecules and surfaces with a large dipole moment, the energy converges very slowly with respect to the size <math>L</math> of the supercell. Using methods discussed by Makov ''et al.''<ref name="Makov95"/> and Neugebauer ''et al.''<ref name="Neugebauer92"/>, VASP can correct for the leading errors (in many details, we have taken a more general approach, though).
 == Suggested combination of tags for electrostatic corrections ==
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 === Molecules ===
 If the system has a net dipole moment, use the {{TAG|LDIPOL}} tag. The former corrects the energies, while the latter corrects the potential and forces. Optionally, {{TAG|DIPOL}} may be set.
 == Related Tags and Sections ==

2023-10-19T10:00:33Z

Molecules

← Older revision		Revision as of 10:00, 19 October 2023
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	=== Molecules ===		=== Molecules ===
	If the system has a net dipole moment, ~~a combination of {{TAG\|IDIPOL}}=4 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.		If the system has a net dipole moment, use the {{TAG\|LDIPOL}} tag. The former corrects the energies, while the latter corrects the potential and forces. Optionally, {{TAG\|DIPOL}} may be set.

	== Related Tags and Sections ==		== Related Tags and Sections ==