PARAM1 - Revision history

Huebsch: Huebsch moved page Construction:PARAM1 to PARAM1 without leaving a redirect

2024-03-19T12:28:16Z

Huebsch moved page Construction:PARAM1 to PARAM1 without leaving a redirect

← Older revision	Revision as of 12:28, 19 March 2024
(No difference)

Huebsch at 12:27, 19 March 2024

2024-03-19T12:27:17Z

← Older revision		Revision as of 12:27, 19 March 2024
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	{{TAGDEF\|PARAM1\|[real]\|0.1234}}		{{TAGDEF\|PARAM1\|[real]\|0.1234}}

	Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: <math>\mu</math> for {{TAG\|GGA}}=MK, <math>\beta</math> for {{TAG\|GGA}}=BO.
			----

			The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} nonlocal functionals.		*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} nonlocal functionals.
	*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to <math>0.22/1.2\approx0.1833333333</math> for the optB88-vdW nonlocal functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} nonlocal functional.		*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to <math>0.22/1.2\approx0.1833333333</math> for the optB88-vdW nonlocal functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</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\|PARAM1\|Examples\|Examples that use this tag}}		{{sc\|PARAM1\|Examples\|Examples that use this tag}}
	~~----~~		== References ==
			<references/>

	~~<!--~~[[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 10:29, 9 February 2024

2024-02-09T10:29:43Z

← Older revision		Revision as of 10:29, 9 February 2024
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	Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} nonlocal functionals.		*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} nonlocal functionals.
	*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to <math>0.22/1.2=0.1833333333</math> for the optB88-vdW nonlocal functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} nonlocal functional.		*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to <math>0.22/1.2\approx0.1833333333</math> for the optB88-vdW nonlocal functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</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 10:28, 9 February 2024

2024-02-09T10:28:07Z

← Older revision		Revision as of 10:28, 9 February 2024
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	Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} nonlocal functionals.		*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} nonlocal functionals.
	*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the optB88-vdW nonlocal functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} nonlocal functional.		*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to <math>0.22/1.2=0.1833333333</math> for the optB88-vdW nonlocal functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</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 13:31, 30 January 2024

2024-01-30T13:31:10Z

← 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 13:13, 30 January 2024

2024-01-30T13:13:46Z

← Older revision		Revision as of 13:13, 30 January 2024
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	Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the ~~nonlocal~~ optB86b-vdW functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals.		*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} nonlocal functionals.
	*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the ~~nonlocal~~ optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the optB88-vdW nonlocal functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</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 12:56, 30 January 2024

2024-01-30T12:56:45Z

← Older revision		Revision as of 12:56, 30 January 2024
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	*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.

	The complete {{TAG\|INCAR}} file of the nonlocal van der Waals ~~functional~~ 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 12:55, 30 January 2024

2024-01-30T12:55:50Z

← Older revision		Revision as of 12:55, 30 January 2024
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	*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals.		*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals.
	*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.

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

Ftran at 12:51, 30 January 2024

2024-01-30T12:51:15Z

← Older revision		Revision as of 12:51, 30 January 2024
Line 3:		Line 3:
	Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals.		*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals.
	*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} ~~functionals~~, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.
	----		----

Ftran at 12:49, 30 January 2024

2024-01-30T12:49:23Z

← Older revision		Revision as of 12:49, 30 January 2024
Line 3:		Line 3:
	Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals.		*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the nonlocal optB86b-vdW functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals.
	*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} ~~GGA~~ functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} functionals, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the nonlocal optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.
	----		----

← Older revision		Revision as of 10:29, 9 February 2024
Line 3:		Line 3:
	Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} nonlocal functionals.		*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} nonlocal functionals.
	*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to <math>0.22/1.2=0.1833333333</math> for the optB88-vdW nonlocal functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} nonlocal functional.		*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to <math>0.22/1.2\approx0.1833333333</math> for the optB88-vdW nonlocal functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</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 10:28, 9 February 2024
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	Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} nonlocal functionals.		*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} nonlocal functionals.
	*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the optB88-vdW nonlocal functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} nonlocal functional.		*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to <math>0.22/1.2=0.1833333333</math> for the optB88-vdW nonlocal functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</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 13:13, 30 January 2024
Line 2:		Line 2:

	Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:		Description: The {{TAG\|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG\|GGA}} functional that is chosen:
	*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the ~~nonlocal~~ optB86b-vdW functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} functionals.		*<math>\mu</math> in the optB86b{{cite\|klimes:prb:2011}}, 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\|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite\|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite\|hamada:prb:2014}} and vdW-DF3-opt2{{cite\|chakraborty:jctc:2020}} nonlocal functionals.
	*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the ~~nonlocal~~ optB88-vdW functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite\|chakraborty:jctc:2020}} functional.		*<math>\beta</math> in the optB88{{cite\|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite\|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG\|GGA}}=BO. {{TAG\|PARAM1}} should in principle be set to 0.1833333333 for the optB88-vdW nonlocal functional{{cite\|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</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}}.