PARAM2 - Revision history

Huebsch at 12:36, 19 March 2024

2024-03-19T12:36:50Z

← Older revision		Revision as of 12:36, 19 March 2024
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	{{TAGDEF\|PARAM2\|[real]\|1.0}}		{{TAGDEF\|PARAM2\|[real]\|1.0}}

	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: <math>\kappa</math> for {{TAG\|GGA}}=MK, or <math>\mu</math> for {{TAG\|GGA}}=BO.
			----

			The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 nonlocal functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 nonlocal functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} nonlocal functional.		*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} nonlocal functional.

	The complete {{TAG\|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG\|Nonlocal vdW-DF functionals}}.		The complete {{TAG\|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG\|Nonlocal vdW-DF functionals}}.
	~~----~~

	== Related tags and articles ==		== Related tags and articles ==
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	{{sc\|PARAM2\|Examples\|Examples that use this tag}}		{{sc\|PARAM2\|Examples\|Examples that use this tag}}
	~~----~~

	<~~!--~~[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]~~-->~~		== References ==
			<references/>

			[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]

Huebsch: Huebsch moved page Construction:PARAM2 to PARAM2 without leaving a redirect

2024-03-19T12:29:09Z

Huebsch moved page Construction:PARAM2 to PARAM2 without leaving a redirect

← Older revision	Revision as of 12:29, 19 March 2024
(No difference)

Ftran at 13:31, 30 January 2024

2024-01-30T13:31:21Z

← Older revision		Revision as of 13:31, 30 January 2024
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	----		----

	[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]		<!--[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]-->

Ftran at 13:17, 30 January 2024

2024-01-30T13:17:34Z

← Older revision		Revision as of 13:17, 30 January 2024
Line 3:		Line 3:
	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 nonlocal functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 nonlocal functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} nonlocal functional.

	The complete {{TAG\|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG\|Nonlocal vdW-DF functionals}}.		The complete {{TAG\|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG\|Nonlocal vdW-DF functionals}}.

Ftran at 13:15, 30 January 2024

2024-01-30T13:15:10Z

← Older revision		Revision as of 13:15, 30 January 2024
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	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 nonlocal functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.

Ftran at 13:14, 30 January 2024

2024-01-30T13:14:22Z

← Older revision		Revision as of 13:14, 30 January 2024
Line 2:		Line 2:

	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work ~~and is~~ implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.

Ftran at 13:06, 30 January 2024

2024-01-30T13:06:57Z

← Older revision		Revision as of 13:06, 30 January 2024
Line 3:		Line 3:
	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the ~~exchange GGA~~ optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.

	The complete {{TAG\|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG\|Nonlocal vdW-DF functionals}}.		The complete {{TAG\|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG\|Nonlocal vdW-DF functionals}}.

Ftran at 12:59, 30 January 2024

2024-01-30T12:59:00Z

← Older revision		Revision as of 12:59, 30 January 2024
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	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the ~~exchange GGA~~ optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the exchange GGA optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\mu</math> in the exchange GGA optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.

			The complete {{TAG\|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG\|Nonlocal vdW-DF functionals}}.
	----		----

Ftran at 12:38, 30 January 2024

2024-01-30T12:38:44Z

← Older revision		Revision as of 12:38, 30 January 2024
Line 3:		Line 3:
	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the exchange GGA optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the exchange GGA optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the exchange GGA optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.~~1234567~~</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\mu</math> in the exchange GGA optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.
	----		----

Ftran at 10:54, 30 January 2024

2024-01-30T10:54:10Z

← Older revision		Revision as of 10:54, 30 January 2024
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	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the exchange GGA optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}}, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the exchange GGA optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the exchange GGA optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234567</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\mu</math> in the exchange GGA optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234567</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.
	----		----

← Older revision		Revision as of 13:17, 30 January 2024
Line 3:		Line 3:
	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 nonlocal functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 nonlocal functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} nonlocal functional.

	The complete {{TAG\|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG\|Nonlocal vdW-DF functionals}}.		The complete {{TAG\|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG\|Nonlocal vdW-DF functionals}}.

← Older revision		Revision as of 13:15, 30 January 2024
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	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 nonlocal functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.

← Older revision		Revision as of 13:14, 30 January 2024
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	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work ~~and is~~ implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.

← Older revision		Revision as of 13:06, 30 January 2024
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	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the ~~exchange GGA~~ optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\mu</math> in the optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.

	The complete {{TAG\|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG\|Nonlocal vdW-DF functionals}}.		The complete {{TAG\|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG\|Nonlocal vdW-DF functionals}}.

← Older revision		Revision as of 12:59, 30 January 2024
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	Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\kappa</math> in the ~~exchange GGA~~ optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.		*<math>\kappa</math> in the optB86b{{cite\|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite\|hamada:prb:2014}}, and DF3-opt2{{cite\|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=MK. {{TAG\|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite\|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 functional{{cite\|chakraborty:jctc:2020}}.
	*<math>\mu</math> in the exchange GGA optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\mu</math> in the exchange GGA optB88{{cite\|klimes:jpcm:2010}} and DF3-opt1{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.

			The complete {{TAG\|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG\|Nonlocal vdW-DF functionals}}.
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