IDIPOL - Revision history

Kresse: /* IDIPOL = 4 */

2026-08-11T07:11:48Z

IDIPOL = 4

← Older revision		Revision as of 07:11, 11 August 2026
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	{{NB \| tip\| Use this flag for calculations for isolated molecules.}}		{{NB \| tip\| Use this flag for calculations for isolated molecules.}}

	'''Note''': strictly speaking, quadrupole corrections is not the proper wording. The relevant quantity is the mean of the diagonals of the quadrupole tensor:		'''Note''': strictly speaking, quadrupole corrections are not the proper wording. The relevant quantity is related to the mean of the diagonals of the quadrupole tensor:
	:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math>		:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math>

	{{NB \| tip\| Do not set the tag {{TAG\|LMONO}}, if you desire dipole corrections, since {{TAG\|LMONO}} supresses the output of the ~~dipoles~~ corrections. }}		{{NB \| tip\| Do not set the tag {{TAG\|LMONO}}, if you desire dipole corrections, since {{TAG\|LMONO}} supresses the output of the dipole corrections. }}

	== Related tags and articles ==		== Related tags and articles ==

Kresse: Comment on the use of LMONO

2026-08-10T18:59:08Z

Comment on the use of LMONO

← Older revision		Revision as of 18:59, 10 August 2026
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	{{TAGDEF\|IDIPOL\|1 {{!}} 2 {{!}} 3 {{!}} 4}}		{{TAGDEF\|IDIPOL\|1 {{!}} 2 {{!}} 3 {{!}} 4}}

	Description: {{TAG\|IDIPOL}} switches on monopole/dipole and quadrupole corrections to the total energy in a specific direction (1-3) or all directions (4)		Description: {{TAG\|IDIPOL}} switches on monopole/dipole and quadrupole corrections to the total energy in a specific direction (1-3) or all directions (4). If the system is charged, monopole corrections are also calculated.
	----		----
	== IDIPOL = 1-3 ==		== IDIPOL = 1-3 ==
	The dipole moment will be calculated only parallel to the direction of the first, second or third lattice vector, respectively. The corrections for the total energy are calculated as the energy difference between a monopole/dipole and quadrupole in the current supercell and the same dipole placed in a ~~super cell~~ with the corresponding lattice vector approaching infinity.		The dipole moment will be calculated only parallel to the direction of the first, second, or third lattice vector, respectively. The corrections for the total energy are calculated as the energy difference between a monopole/dipole and a quadrupole in the current supercell and the same dipole placed in a supercell with the corresponding lattice vector approaching infinity.
	{{NB\| tip\| This flag should be used for slab calculations, with the surface normal being the direction in which the {{TAG\|IDIPOL}} is set, and optionally specifying the center of mass of the slab with the {{TAG\|DIPOL}} tag.}}		{{NB\| tip\| This flag should be used for slab calculations, with the surface normal being the direction in which the {{TAG\|IDIPOL}} is set, and optionally specifying the center of mass of the slab with the {{TAG\|DIPOL}} tag.}}
	== IDIPOL = 4 ==		== IDIPOL = 4 ==
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	{{NB \| tip\| Use this flag for calculations for isolated molecules.}}		{{NB \| tip\| Use this flag for calculations for isolated molecules.}}

	'''Note''': strictly speaking quadrupole corrections is not the proper wording. The relevant quantity is		'''Note''': strictly speaking, quadrupole corrections is not the proper wording. The relevant quantity is the mean of the diagonals of the quadrupole tensor:
	:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math>		:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math>

			{{NB \| tip\| Do not set the tag {{TAG\|LMONO}}, if you desire dipole corrections, since {{TAG\|LMONO}} supresses the output of the dipoles corrections. }}

	== Related tags and articles ==		== Related tags and articles ==

Hampel at 10:25, 17 February 2025

2025-02-17T10:25:33Z

← Older revision		Revision as of 10:25, 17 February 2025
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	== IDIPOL = 1-3 ==		== IDIPOL = 1-3 ==
	The dipole moment will be calculated only parallel to the direction of the first, second or third lattice vector, respectively. The corrections for the total energy are calculated as the energy difference between a monopole/dipole and quadrupole in the current supercell and the same dipole placed in a super cell with the corresponding lattice vector approaching infinity.		The dipole moment will be calculated only parallel to the direction of the first, second or third lattice vector, respectively. The corrections for the total energy are calculated as the energy difference between a monopole/dipole and quadrupole in the current supercell and the same dipole placed in a super cell with the corresponding lattice vector approaching infinity.
	{{NB\| tip\| This flag should be used for slab calculations, with the surface normal being the direction in which the {{TAG\|IDIPOL}} is set}}		{{NB\| tip\| This flag should be used for slab calculations, with the surface normal being the direction in which the {{TAG\|IDIPOL}} is set, and optionally specifying the center of mass of the slab with the {{TAG\|DIPOL}} tag.}}
	== IDIPOL = 4 ==		== IDIPOL = 4 ==
	For {{TAG\|IDIPOL}}=4 the full dipole moment in all directions will be calculated, and the corrections to the total energy are calculated as the energy difference between a monopole/dipole/quadrupole in the current supercell and the same monopole/dipole/quadrupole placed in a vacuum.		For {{TAG\|IDIPOL}}=4 the full dipole moment in all directions will be calculated, and the corrections to the total energy are calculated as the energy difference between a monopole/dipole/quadrupole in the current supercell and the same monopole/dipole/quadrupole placed in a vacuum.

Schlipf: /* Related tags and articles */

2024-06-12T09:03:41Z

Svijay at 09:11, 20 October 2023

2023-10-20T09:11:30Z

← Older revision		Revision as of 09:11, 20 October 2023
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	----		----

	[[Category:INCAR tag]][[Category:Molecules]][[Category:~~Monopole Dipole and Quadrupole Corrections~~]]		[[Category:INCAR tag]][[Category:Molecules]][[Category:Electrostatics]]

Svijay at 11:46, 19 October 2023

2023-10-19T11:46:38Z

← Older revision		Revision as of 11:46, 19 October 2023
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	== IDIPOL = 4 ==		== IDIPOL = 4 ==
	For {{TAG\|IDIPOL}}=4 the full dipole moment in all directions will be calculated, and the corrections to the total energy are calculated as the energy difference between a monopole/dipole/quadrupole in the current supercell and the same monopole/dipole/quadrupole placed in a vacuum.		For {{TAG\|IDIPOL}}=4 the full dipole moment in all directions will be calculated, and the corrections to the total energy are calculated as the energy difference between a monopole/dipole/quadrupole in the current supercell and the same monopole/dipole/quadrupole placed in a vacuum.
			{{NB \| tip\| Use this flag for calculations for isolated molecules.}}

	'''Note''': strictly speaking quadrupole corrections is not the proper wording. The relevant quantity is		'''Note''': strictly speaking quadrupole corrections is not the proper wording. The relevant quantity is
	:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math>		:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math>
	~~{{NB \| tip\| Use this flag for calculations for isolated molecules.}}~~

	== Related tags and articles ==		== Related tags and articles ==

Svijay at 11:46, 19 October 2023

2023-10-19T11:46:15Z

← Older revision		Revision as of 11:46, 19 October 2023
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	== IDIPOL = 4 ==		== IDIPOL = 4 ==
	For {{TAG\|IDIPOL}}=4 the full dipole moment in all directions will be calculated, and the corrections to the total energy are calculated as the energy difference between a monopole/dipole/quadrupole in the current supercell and the same monopole/dipole/quadrupole placed in a vacuum.		For {{TAG\|IDIPOL}}=4 the full dipole moment in all directions will be calculated, and the corrections to the total energy are calculated as the energy difference between a monopole/dipole/quadrupole in the current supercell and the same monopole/dipole/quadrupole placed in a vacuum.

	'''Note''': strictly speaking quadrupole corrections is not the proper wording. The relevant quantity is		'''Note''': strictly speaking quadrupole corrections is not the proper wording. The relevant quantity is
	:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math>		:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math>

Svijay at 12:50, 18 October 2023

2023-10-18T12:50:55Z

← Older revision		Revision as of 12:50, 18 October 2023
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	Description: {{TAG\|IDIPOL}} switches on monopole/dipole and quadrupole corrections to the total energy in a specific direction (1-3) or all directions (4)		Description: {{TAG\|IDIPOL}} switches on monopole/dipole and quadrupole corrections to the total energy in a specific direction (1-3) or all directions (4)
	----		----
	~~For {{TAG\|~~IDIPOL}}=1-3~~, the~~ dipole moment will be calculated only parallel to the direction of the first, second or third lattice vector, respectively. The corrections for the total energy are calculated as the energy difference between a monopole/dipole and quadrupole in the current supercell and the same dipole placed in a super cell with the corresponding lattice vector approaching infinity.		== IDIPOL = 1-3 ==
			The dipole moment will be calculated only parallel to the direction of the first, second or third lattice vector, respectively. The corrections for the total energy are calculated as the energy difference between a monopole/dipole and quadrupole in the current supercell and the same dipole placed in a super cell with the corresponding lattice vector approaching infinity.
	{{NB\| tip\| This flag should be used for slab calculations, with the surface normal being the direction in which the {{TAG\|IDIPOL}} is set}}		{{NB\| tip\| This flag should be used for slab calculations, with the surface normal being the direction in which the {{TAG\|IDIPOL}} is set}}
			== IDIPOL = 4 ==
	For {{TAG\|IDIPOL}}=4 the full dipole moment in all directions will be calculated, and the corrections to the total energy are calculated as the energy difference between a monopole/dipole/quadrupole in the current supercell and the same monopole/dipole/quadrupole placed in a vacuum.		For {{TAG\|IDIPOL}}=4 the full dipole moment in all directions will be calculated, and the corrections to the total energy are calculated as the energy difference between a monopole/dipole/quadrupole in the current supercell and the same monopole/dipole/quadrupole placed in a vacuum.
	'''Note''': strictly speaking quadrupole corrections is not the proper wording. The relevant quantity is		'''Note''': strictly speaking quadrupole corrections is not the proper wording. The relevant quantity is

Svijay: Refactor text and use NB

2023-10-18T11:44:30Z

Refactor text and use NB

← Older revision		Revision as of 11:44, 18 October 2023
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	{{TAGDEF\|IDIPOL\|1 {{!}} 2 {{!}} 3 {{!}} 4}}		{{TAGDEF\|IDIPOL\|1 {{!}} 2 {{!}} 3 {{!}} 4}}

	Description: {{TAG\|IDIPOL}} switches on monopole/dipole and quadrupole corrections to the total energy.		Description: {{TAG\|IDIPOL}} switches on monopole/dipole and quadrupole corrections to the total energy in a specific direction (1-3) or all directions (4)
	----		----
	For {{TAG\|IDIPOL}}=1-3, the dipole moment will be calculated only parallel to the direction of the first, second or third lattice vector, respectively. The corrections for the total energy are calculated as the energy difference between a monopole/dipole and quadrupole in the current supercell and the same dipole placed in a super cell with the corresponding lattice vector approaching infinity. This flag should be used for slab calculations.		For {{TAG\|IDIPOL}}=1-3, the dipole moment will be calculated only parallel to the direction of the first, second or third lattice vector, respectively. The corrections for the total energy are calculated as the energy difference between a monopole/dipole and quadrupole in the current supercell and the same dipole placed in a super cell with the corresponding lattice vector approaching infinity.
			{{NB\| tip\| This flag should be used for slab calculations, with the surface normal being the direction in which the {{TAG\|IDIPOL}} is set}}
	~~For~~ {{TAG\|IDIPOL}}=4 the full dipole moment in all directions will be calculated, and the corrections to the total energy are calculated as the energy difference between a monopole/dipole/quadrupole in the current supercell and the same monopole/dipole/quadrupole placed in a vacuum, use this flag for calculations for isolated molecules.

			For {{TAG\|IDIPOL}}=4 the full dipole moment in all directions will be calculated, and the corrections to the total energy are calculated as the energy difference between a monopole/dipole/quadrupole in the current supercell and the same monopole/dipole/quadrupole placed in a vacuum.
	'''Note''': strictly speaking quadrupole corrections is not the proper wording. The relevant quantity is		'''Note''': strictly speaking quadrupole corrections is not the proper wording. The relevant quantity is
	:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math>		:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math>
			{{NB \| tip\| Use this flag for calculations for isolated molecules.}}

	== Related tags and articles ==		== Related tags and articles ==

Karsai at 14:21, 8 April 2022

2022-04-08T14:21:34Z

← Older revision		Revision as of 14:21, 8 April 2022
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	:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math>		:<math> \int d^3{\mathbf r} \rho(\mathbf r) \Vert \mathbf r\Vert^2.</math>

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|Monopole Dipole and Quadrupole corrections}},		{{TAG\|Monopole Dipole and Quadrupole corrections}},
	{{TAG\|NELECT}},		{{TAG\|NELECT}},
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	----		----

	[[Category:INCAR]][[Category:Molecules]][[Category:Monopole Dipole and Quadrupole Corrections]]		[[Category:INCAR tag]][[Category:Molecules]][[Category:Monopole Dipole and Quadrupole Corrections]]

← Older revision		Revision as of 09:03, 12 June 2024
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	----		----

	[[Category:INCAR tag]][[Category:Molecules]][[Category:Electrostatics]]		[[Category:INCAR tag]][[Category:Molecules]][[Category:Electrostatics]][[Category:Electronic ground-state properties]]