VDW S6 - Revision history

Ftran at 11:11, 2 March 2026

2026-03-02T11:11:23Z

← Older revision		Revision as of 11:11, 2 March 2026
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	{{TAGDEF\|VDW_S6\|[real]}}		{{TAGDEF\|VDW_S6\|[real]}}

	Description: {{TAG\|VDW_S6}} ~~defines~~ the ~~global scaling factor <math>s_{6}</math>~~.		Description: {{TAG\|VDW_S6}} sets a parameter in the damping function of van der Waals methods.
	----		----
	{{TAG\|VDW_S6}} ~~sets~~ the ~~global scaling factor~~ <math>s_{6}</math> ~~for~~ the [[DFT-D2]], [[DFT-D4]], [[DFT-ulg]], and [[~~Tkatchenko~~-~~Scheffler_method~~\|~~Tkatchenko~~-~~Scheffler~~]] ~~methods~~.		{{TAG\|VDW_S6}} allows to set the value of a parameter in the following methods:
			*Scaling <math>s_{6}</math> of the dipole-dipole dispersion of the [[DFT-D2]] ({{TAG\|IVDW}}=1), DFT-D3, [[DFT-D4]] ({{TAG\|IVDW}}=13), [[DFT-ulg]] ({{TAG\|IVDW}}=3), and Tkatchenko-Scheffler methods ({{TAG\|IVDW}}=2 and 21). {{TAG\|VDW_S6}} can be used for both implementations of DFT-D3: [[DFT-D3]] ({{TAG\|IVDW}}=11 or 12) and [[simple-DFT-D3]] ({{TAG\|IVDW}}=15).
			*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]] ({{TAG\|IVDW}}=4).
			{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} when {{TAG\|IVDW}}{{=}}11 or 12 (VASP implementation of [[DFT-D3]]) is possible since VASP.6.6.0.}}

	== Related tags and articles ==		== Related tags and articles ==
			{{TAG\|IVDW}},
			{{TAG\|VDW_S8}},
	[[DFT-D2]],		[[DFT-D2]],
			[[DFT-D3]],
			[[simple-DFT-D3]],
	[[DFT-D4]],		[[DFT-D4]],
	[[DFT-ulg]],		[[DFT-ulg]],
	[[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler method]]		[[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler method]],
			[[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]],
			[[DDsC_dispersion_correction\|DDsC]]

	{{sc\|VDW_S6\|Examples\|Examples that use this tag}}		{{sc\|VDW_S6\|Examples\|Examples that use this tag}}

Ftran: Undo revision 33513 by Ftran (talk)

2026-01-30T09:56:56Z

Undo revision 33513 by Ftran (talk)

← Older revision		Revision as of 09:56, 30 January 2026
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	{{TAGDEF\|VDW_S6\|[real]}}		{{TAGDEF\|VDW_S6\|[real]}}

	Description: {{TAG\|VDW_S6}} ~~sets~~ the global scaling factor ~~or steepness factor in the damping functions of van der Waals methods~~.		Description: {{TAG\|VDW_S6}} defines the global scaling factor <math>s_{6}</math>.
	----		----
	{{TAG\|VDW_S6}} ~~allows to set~~ the ~~value of a parameter in damping functions:~~		{{TAG\|VDW_S6}} sets the global scaling factor <math>s_{6}</math> for the [[DFT-D2]], [[DFT-D4]], [[DFT-ulg]], and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] methods.
	*Global scaling <math>s_{6}</math> ~~of the dipole-dipole damping function of~~ the [[DFT-D2]],~~{{cite\|grimme:jcc:06}}~~ [[DFT-D4]],~~{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the~~ [[~~simple-~~DFT-D3]] ~~package{{cite\|ehlert:joss:2024}})~~, ~~[[DFT-ulg]]{{cite\|kim:jpcl:2012}}~~ and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]~~{{cite\|tkatchenko:prl:09}}~~ methods.
	*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}
	{{NB\|mind\|{{TAG\|VDW_S6}} is not used in the implementation of [[DFT-D3]] in VASP, which means that <math>s_{6}</math> cannot be modified. However, the setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible with the [[simple-DFT-D3]] package.}}

	== Related tags and articles ==		== Related tags and articles ==
	[[DFT-D2]],		[[DFT-D2]],
	~~[[simple-DFT-D3]],~~
	[[DFT-D4]],		[[DFT-D4]],
	[[DFT-ulg]],		[[DFT-ulg]],
	[[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler method~~]],~~		[[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler method]]
	~~[[DDsC_dispersion_correction\|DDsC~~]]

	{{sc\|VDW_S6\|Examples\|Examples that use this tag}}		{{sc\|VDW_S6\|Examples\|Examples that use this tag}}

Ftran: Undo revision 33514 by Ftran (talk)

2026-01-30T09:56:50Z

Undo revision 33514 by Ftran (talk)

← Older revision		Revision as of 09:56, 30 January 2026
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	*Global scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.		*Global scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.
	*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}		*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}
	{{NB\|mind\|~~The~~ setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible ~~when using the DFT-D3 implementation in~~ the [[simple-DFT-D3]] package~~, but not with the VASP implementation of [[DFT-D3]]~~.}}		{{NB\|mind\|{{TAG\|VDW_S6}} is not used in the implementation of [[DFT-D3]] in VASP, which means that <math>s_{6}</math> cannot be modified. However, the setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible with the [[simple-DFT-D3]] package.}}

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

Ftran: Undo revision 33515 by Ftran (talk)

2026-01-30T09:56:39Z

Undo revision 33515 by Ftran (talk)

← Older revision		Revision as of 09:56, 30 January 2026
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	{{TAGDEF\|VDW_S6\|[real]}}		{{TAGDEF\|VDW_S6\|[real]}}

	Description: {{TAG\|VDW_S6}} sets the scaling factor or steepness factor in the damping functions of van der Waals methods.		Description: {{TAG\|VDW_S6}} sets the global scaling factor or steepness factor in the damping functions of van der Waals methods.
	----		----
	{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:		{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:

Ftran: Undo revision 33516 by Ftran (talk)

2026-01-30T09:56:13Z

Undo revision 33516 by Ftran (talk)

← Older revision		Revision as of 09:56, 30 January 2026
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	----		----
	{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:		{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:
	*~~Scaling~~ <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.		*Global scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.
	*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}		*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}
	{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}		{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}

Ftran at 08:28, 30 January 2026

2026-01-30T08:28:41Z

← Older revision		Revision as of 08:28, 30 January 2026
Line 5:		Line 5:
	----		----
	{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:		{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:
	*~~Global scaling~~ <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.		*Scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.
	*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}		*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}
	{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}		{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}

Ftran: Undo revision 33516 by Ftran (talk)

2026-01-30T08:28:24Z

Undo revision 33516 by Ftran (talk)

← Older revision		Revision as of 08:28, 30 January 2026
Line 5:		Line 5:
	----		----
	{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:		{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:
	*~~Scaling~~ <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.		*Global scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.
	*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}		*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}
	{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}		{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}

Ftran at 08:28, 30 January 2026

2026-01-30T08:28:09Z

← Older revision		Revision as of 08:28, 30 January 2026
Line 5:		Line 5:
	----		----
	{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:		{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:
	*~~Global scaling~~ <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.		*Scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.
	*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}		*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}
	{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}		{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}

Ftran at 08:27, 30 January 2026

2026-01-30T08:27:54Z

← Older revision		Revision as of 08:27, 30 January 2026
Line 2:		Line 2:
	{{TAGDEF\|VDW_S6\|[real]}}		{{TAGDEF\|VDW_S6\|[real]}}

	Description: {{TAG\|VDW_S6}} sets the ~~global~~ scaling factor or steepness factor in the damping functions of van der Waals methods.		Description: {{TAG\|VDW_S6}} sets the scaling factor or steepness factor in the damping functions of van der Waals methods.
	----		----
	{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:		{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:

Ftran at 16:37, 29 January 2026

2026-01-29T16:37:32Z

← Older revision		Revision as of 16:37, 29 January 2026
Line 7:		Line 7:
	*Global scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.		*Global scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.
	*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}		*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}
	{{NB\|mind\|~~{{TAG\|VDW_S6}} is not used in the implementation of [[DFT-D3]] in VASP, which means that <math>s_{6}</math> cannot be modified. However, the~~ setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible ~~with~~ the [[simple-DFT-D3]] package.}}		{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}

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

← Older revision		Revision as of 09:56, 30 January 2026
Line 5:		Line 5:
	----		----
	{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:		{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:
	*~~Scaling~~ <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.		*Global scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.
	*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}		*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}
	{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}		{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}

← Older revision		Revision as of 08:28, 30 January 2026
Line 5:		Line 5:
	----		----
	{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:		{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:
	*~~Global scaling~~ <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.		*Scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.
	*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}		*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}
	{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}		{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}

← Older revision		Revision as of 08:28, 30 January 2026
Line 5:		Line 5:
	----		----
	{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:		{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:
	*~~Scaling~~ <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.		*Global scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.
	*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}		*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}
	{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}		{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}

← Older revision		Revision as of 08:28, 30 January 2026
Line 5:		Line 5:
	----		----
	{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:		{{TAG\|VDW_S6}} allows to set the value of a parameter in damping functions:
	*~~Global scaling~~ <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.		*Scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite\|grimme:jcc:06}} [[DFT-D4]],{{cite\|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite\|ehlert:joss:2024}}), [[DFT-ulg]]{{cite\|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]]{{cite\|tkatchenko:prl:09}} methods.
	*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}		*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction\|DDsC]].{{cite\|steinmann:jctc:11}}
	{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}		{{NB\|mind\|The setting of <math>s_{6}</math> with {{TAG\|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}