METAGGA - Revision history

Liebetreu: Reverted edit by Liebetreu (talk) to last revision by Ftran

2026-04-15T12:37:39Z

Reverted edit by Liebetreu (talk) to last revision by Ftran

Liebetreu: /* Available functionals */

2026-04-14T11:48:23Z

Available functionals

Ftran at 21:42, 8 March 2026

2026-03-08T21:42:56Z

← Older revision		Revision as of 21:42, 8 March 2026
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	\| style="text-align:center;"\| LIBXC \|\| style="text-align:center;"\| \|\|		\| style="text-align:center;"\| LIBXC \|\| style="text-align:center;"\| \|\|
	Any MGGA from the external library Libxc.{{cite\|marques:cpc:2012}}{{cite\|lehtola:sx:2018}}{{cite\|libxc}} It is necessary to have [[Makefile.include#Libxc_.28optional.29\|Libxc >= 5.2.0 installed]] and VASP.6.3.0 or higher compiled with [[Precompiler_options#-DUSELIBXC\|precompiler options]]. The {{TAG\|LIBXC1}} and {{TAG\|LIBXC2}} tags (where examples are shown) are also required.		Any MGGA from the external library Libxc.{{cite\|marques:cpc:2012}}{{cite\|lehtola:sx:2018}}{{cite\|tran:arxiv:2026}}{{cite\|libxc}} It is necessary to have [[Makefile.include#Libxc_.28optional.29\|Libxc >= 5.2.0 installed]] and VASP.6.3.0 or higher compiled with [[Precompiler_options#-DUSELIBXC\|precompiler options]]. The {{TAG\|LIBXC1}} and {{TAG\|LIBXC2}} tags (where examples are shown) are also required.

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Ftran at 14:57, 30 January 2026

2026-01-30T14:57:15Z

← Older revision		Revision as of 14:57, 30 January 2026
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	{{TAGDEF\|METAGGA\|~~SCAN {{!}} LIBXC {{!}} MBJ {{!}} ...}}~~		{{TAGDEF\|METAGGA\|[string]\|The functional specified by {{TAG\|LEXCH}} in the {{FILE\|POTCAR}} if {{TAG\|GGA}} and {{TAG\|XC}} are also not specified.}}

	~~Default:~~ The functional specified by {{TAG\|LEXCH}} in the {{FILE\|POTCAR}} if {{TAG\|GGA}} and {{TAG\|XC}} are also not specified.

	Description: Selects a meta-GGA exchange-correlation functional.		Description: Selects a meta-GGA exchange-correlation functional.

Ftran at 08:59, 20 May 2025

2025-05-20T08:59:59Z

← Older revision		Revision as of 08:59, 20 May 2025
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	== Available functionals ==		== Available functionals ==

	This table lists the meta-GGA functionals available in VASP. There are essentially two types of meta-GGAs, that differ in the variable on which they depend (in addition to <math>n</math> and <math>\nabla n</math>): the kinetic-energy density <math>\tau</math> or the Laplacian of the density <math>\nabla^2n</math>. The names of functionals which end with "_X" and "_C" correspond to exchange-only and correlation functionals, respectively.		This table lists the meta-GGA functionals available in VASP. There are essentially two types of meta-GGAs, that differ in the variable on which they depend (in addition to <math>n</math> and <math>\nabla n</math>): the kinetic-energy density <math>\tau</math> or the Laplacian of the density <math>\nabla^2n</math>. The names of functionals which end with "_X" and "_C" correspond to exchange-only and correlation functionals, respectively. Note that the implementation of <math>\tau</math>-dependent meta-GGA functionals is described in {{cite\|sun:prb:11}}.

	{\| class="sortable wikitable"		{\| class="sortable wikitable"

Ftran at 15:10, 27 February 2025

2025-02-27T15:10:15Z

← Older revision		Revision as of 15:10, 27 February 2025
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	----		----

	[[Category:INCAR tag]][[Category:Exchange-correlation functionals~~]][[Category:meta-GGA~~]]		[[Category:INCAR tag]][[Category:Exchange-correlation functionals]]

Csheldon: /* Available functionals */

2024-12-20T09:23:04Z

Available functionals

← Older revision		Revision as of 09:23, 20 December 2024
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	\| style="text-align:center;"\| SCAN, SCAN_X or SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|		\| style="text-align:center;"\| SCAN, SCAN_X or SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|
	SCAN.{{cite\|sun:prl:15}} May possibly lead to numerical instabilities. rSCAN or r<math>^{2}</math>SCAN are more stable and should give similar results. Available since VASP 5.4.4.		SCAN.{{cite\|sun:prl:15}} May possibly lead to numerical instabilities. rSCAN or r<math>^{2}</math>SCAN are more stable and should give similar results. Available since VASP.5.4.4.

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Csheldon: /* Available functionals */

2024-12-20T09:22:37Z

Available functionals

← Older revision		Revision as of 09:22, 20 December 2024
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	\| style="text-align:center;"\| SCAN, SCAN_X or SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|		\| style="text-align:center;"\| SCAN, SCAN_X or SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|
	SCAN.{{cite\|sun:prl:15}} May possibly lead to numerical instabilities. rSCAN or r<math>^{2}</math>SCAN are more stable and should give similar results. ~~SCAN is available~~ since VASP 5.4.4.		SCAN.{{cite\|sun:prl:15}} May possibly lead to numerical instabilities. rSCAN or r<math>^{2}</math>SCAN are more stable and should give similar results. Available since VASP 5.4.4.

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Csheldon: /* Available functionals */

2024-12-20T09:22:25Z

Available functionals

← Older revision		Revision as of 09:22, 20 December 2024
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	\| style="text-align:center;"\| SCAN, SCAN_X or SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|		\| style="text-align:center;"\| SCAN, SCAN_X or SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|
	SCAN.{{cite\|sun:prl:15}} May possibly lead to numerical instabilities. rSCAN or r<math>^{2}</math>SCAN are more stable and should give similar results. SCAN is ~~not~~ available ~~before~~ VASP 5.4.4.		SCAN.{{cite\|sun:prl:15}} May possibly lead to numerical instabilities. rSCAN or r<math>^{2}</math>SCAN are more stable and should give similar results. SCAN is available since VASP 5.4.4.

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Csheldon: /* Available functionals */

2024-12-20T09:21:51Z

Available functionals

← Older revision		Revision as of 09:21, 20 December 2024
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	\| style="text-align:center;"\| SCAN, SCAN_X or SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|		\| style="text-align:center;"\| SCAN, SCAN_X or SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|
	SCAN.{{cite\|sun:prl:15}} May possibly lead to numerical instabilities. rSCAN or r<math>^{2}</math>SCAN are more stable and should give similar results.		SCAN.{{cite\|sun:prl:15}} May possibly lead to numerical instabilities. rSCAN or r<math>^{2}</math>SCAN are more stable and should give similar results. SCAN is not available before VASP 5.4.4.

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← Older revision		Revision as of 12:37, 15 April 2026
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	\| style="text-align:center;"\| SCAN, SCAN_X or SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|		\| style="text-align:center;"\| SCAN, SCAN_X or SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|
	SCAN.{{cite\|sun:prl:15}} May possibly lead to numerical instabilities. rSCAN or ~~r²SCAN~~ are more stable and should give similar results. Available since VASP.5.4.4.		SCAN.{{cite\|sun:prl:15}} May possibly lead to numerical instabilities. rSCAN or r<math>^{2}</math>SCAN are more stable and should give similar results. Available since VASP.5.4.4.

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	\| style="text-align:center;"\| R2SCAN, R2SCAN_X or R2SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|		\| style="text-align:center;"\| R2SCAN, R2SCAN_X or R2SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|
	~~r²SCAN~~ is a regularized version of SCAN that is numerically more stable.{{cite\|furness:jpcl:20}} Available since VASP.6.2.0, or in version 5.4.4 by [https://gitlab.com/dhamil/r2scan-subroutines/-/tree/master/vasp_patch_files patch 4].		r<math>^{2}</math>SCAN is a regularized version of SCAN that is numerically more stable.{{cite\|furness:jpcl:20}} Available since VASP.6.2.0, or in version 5.4.4 by [https://gitlab.com/dhamil/r2scan-subroutines/-/tree/master/vasp_patch_files patch 4].

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	\| style="text-align:center;"\| R2SCANL \|\| style="text-align:center;"\| <math>\nabla^2n</math> \|\|		\| style="text-align:center;"\| R2SCANL \|\| style="text-align:center;"\| <math>\nabla^2n</math> \|\|
	~~r²SCAN~~-L is a deorbitalized versions of ~~r²SCAN~~.{{cite\|mejia-rodriguez:prb:2020}}{{cite\|kaplan:prm:2022}} Available since VASP.6.4.0.		r<math>^2</math>SCAN-L is a deorbitalized versions of r<math>^2</math>SCAN.{{cite\|mejia-rodriguez:prb:2020}}{{cite\|kaplan:prm:2022}} Available since VASP.6.4.0.

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	\| style="text-align:center;"\| MBJ<span style="color:blue"><sup>(3)</sup></span> \|\| style="text-align:center;"\| <math>\nabla^2n,\tau</math> \|\|		\| style="text-align:center;"\| MBJ<span style="color:blue"><sup>(3)</sup></span> \|\| style="text-align:center;"\| <math>\nabla^2n,\tau</math> \|\|
	Modified Becke-Johnson potential.{{cite\|becke:jcp:06}}{{cite\|tran:prl:09}} The {{TAG\|CMBJA}}, {{TAG\|CMBJB}} and {{TAG\|CMBJE}} tags correspond to <math>\alpha</math>, <math>\beta</math> and the power <math>e=1/2</math> (that can be modified) in Eq. (3) of Ref. {{cite\|tran:prl:09}}, respectively. The default values are <math>\alpha=-0.012</math>, <math>\beta=1.023~~~\mathrm{~~bohr}^{1/2}</math> and <math>e=1/2</math>.{{cite\|tran:prl:09}}		Modified Becke-Johnson potential.{{cite\|becke:jcp:06}}{{cite\|tran:prl:09}} The {{TAG\|CMBJA}}, {{TAG\|CMBJB}} and {{TAG\|CMBJE}} tags correspond to <math>\alpha</math>, <math>\beta</math> and the power <math>e=1/2</math> (that can be modified) in Eq. (3) of Ref. {{cite\|tran:prl:09}}, respectively. The default values are <math>\alpha=-0.012</math>, <math>\beta=1.023</math> bohr<math>^{1/2}</math> and <math>e=1/2</math>.{{cite\|tran:prl:09}}

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	\| style="text-align:center;"\| LMBJ<span style="color:blue"><sup>(3)</sup></span> \|\| style="text-align:center;"\| <math>\nabla^2n,\tau</math> \|\|		\| style="text-align:center;"\| LMBJ<span style="color:blue"><sup>(3)</sup></span> \|\| style="text-align:center;"\| <math>\nabla^2n,\tau</math> \|\|
	The local MBJ (LMBJ) potential.{{cite\|rauch:jctc:2020}}{{cite\|rauch:prb:2020}} The {{TAG\|CMBJA}}, {{TAG\|CMBJB}}, {{TAG\|CMBJE}}, {{TAG\|SMBJ}}, and {{TAG\|RSMBJ}} tags correspond to <math>\alpha</math>, <math>\beta</math>, the power <math>e=1</math> (that can be modified) of <math>\bar{g}</math>, <math>\sigma</math> and <math>r_{s}^{\mathrm{th}}</math> in Eqs. (5)-(7) of Ref. {{cite\|rauch:prb:2020}}, respectively. The default values are (see erratum of Ref. {{cite\|rauch:prb:2020}}) <math>\alpha=0.488</math>, <math>\beta=0.5</math> bohr, <math>e=1</math>, <math>\sigma=2</math> <math>\AA</math> (<math>=3.78</math> bohr), and <math>r_{s}^{\mathrm{th}}=7</math> bohr (which corresponds to <math>n_{\mathrm{th}}=6.96\times10^{-4}~~~\mathrm{~~e}/~~\mathrm{~~bohr}^{3}</math>).		The local MBJ (LMBJ) potential.{{cite\|rauch:jctc:2020}}{{cite\|rauch:prb:2020}} The {{TAG\|CMBJA}}, {{TAG\|CMBJB}}, {{TAG\|CMBJE}}, {{TAG\|SMBJ}}, and {{TAG\|RSMBJ}} tags correspond to <math>\alpha</math>, <math>\beta</math>, the power <math>e=1</math> (that can be modified) of <math>\bar{g}</math>, <math>\sigma</math> and <math>r_{s}^{\mathrm{th}}</math> in Eqs. (5)-(7) of Ref. {{cite\|rauch:prb:2020}}, respectively. The default values are (see erratum of Ref. {{cite\|rauch:prb:2020}}) <math>\alpha=0.488</math>, <math>\beta=0.5</math> bohr, <math>e=1</math>, <math>\sigma=2</math> <math>\AA</math> (<math>=3.78</math> bohr), and <math>r_{s}^{\mathrm{th}}=7</math> bohr (which corresponds to <math>n_{\mathrm{th}}=6.96\times10^{-4}</math> e/bohr<math>^{3}</math>).

	\|}		\|}

← Older revision		Revision as of 11:48, 14 April 2026
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	\| style="text-align:center;"\| SCAN, SCAN_X or SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|		\| style="text-align:center;"\| SCAN, SCAN_X or SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|
	SCAN.{{cite\|sun:prl:15}} May possibly lead to numerical instabilities. rSCAN or ~~r<math>^{2}</math>SCAN~~ are more stable and should give similar results. Available since VASP.5.4.4.		SCAN.{{cite\|sun:prl:15}} May possibly lead to numerical instabilities. rSCAN or r²SCAN are more stable and should give similar results. Available since VASP.5.4.4.

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	\| style="text-align:center;"\| R2SCAN, R2SCAN_X or R2SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|		\| style="text-align:center;"\| R2SCAN, R2SCAN_X or R2SCAN_C<span style="color:blue"><sup>(1)</sup></span> \|\| style="text-align:center;"\| <math>\tau</math> \|\|
	~~r<math>^{2}</math>SCAN~~ is a regularized version of SCAN that is numerically more stable.{{cite\|furness:jpcl:20}} Available since VASP.6.2.0, or in version 5.4.4 by [https://gitlab.com/dhamil/r2scan-subroutines/-/tree/master/vasp_patch_files patch 4].		r²SCAN is a regularized version of SCAN that is numerically more stable.{{cite\|furness:jpcl:20}} Available since VASP.6.2.0, or in version 5.4.4 by [https://gitlab.com/dhamil/r2scan-subroutines/-/tree/master/vasp_patch_files patch 4].

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	\| style="text-align:center;"\| R2SCANL \|\| style="text-align:center;"\| <math>\nabla^2n</math> \|\|		\| style="text-align:center;"\| R2SCANL \|\| style="text-align:center;"\| <math>\nabla^2n</math> \|\|
	~~r<math>^2</math>SCAN~~-L is a deorbitalized versions of ~~r<math>^2</math>SCAN~~.{{cite\|mejia-rodriguez:prb:2020}}{{cite\|kaplan:prm:2022}} Available since VASP.6.4.0.		r²SCAN-L is a deorbitalized versions of r²SCAN.{{cite\|mejia-rodriguez:prb:2020}}{{cite\|kaplan:prm:2022}} Available since VASP.6.4.0.

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	\| style="text-align:center;"\| MBJ<span style="color:blue"><sup>(3)</sup></span> \|\| style="text-align:center;"\| <math>\nabla^2n,\tau</math> \|\|		\| style="text-align:center;"\| MBJ<span style="color:blue"><sup>(3)</sup></span> \|\| style="text-align:center;"\| <math>\nabla^2n,\tau</math> \|\|
	Modified Becke-Johnson potential.{{cite\|becke:jcp:06}}{{cite\|tran:prl:09}} The {{TAG\|CMBJA}}, {{TAG\|CMBJB}} and {{TAG\|CMBJE}} tags correspond to <math>\alpha</math>, <math>\beta</math> and the power <math>e=1/2</math> (that can be modified) in Eq. (3) of Ref. {{cite\|tran:prl:09}}, respectively. The default values are <math>\alpha=-0.012</math>, <math>\beta=1.023~~</math>~~ bohr~~<math>~~^{1/2}</math> and <math>e=1/2</math>.{{cite\|tran:prl:09}}		Modified Becke-Johnson potential.{{cite\|becke:jcp:06}}{{cite\|tran:prl:09}} The {{TAG\|CMBJA}}, {{TAG\|CMBJB}} and {{TAG\|CMBJE}} tags correspond to <math>\alpha</math>, <math>\beta</math> and the power <math>e=1/2</math> (that can be modified) in Eq. (3) of Ref. {{cite\|tran:prl:09}}, respectively. The default values are <math>\alpha=-0.012</math>, <math>\beta=1.023~\mathrm{bohr}^{1/2}</math> and <math>e=1/2</math>.{{cite\|tran:prl:09}}

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	\| style="text-align:center;"\| LMBJ<span style="color:blue"><sup>(3)</sup></span> \|\| style="text-align:center;"\| <math>\nabla^2n,\tau</math> \|\|		\| style="text-align:center;"\| LMBJ<span style="color:blue"><sup>(3)</sup></span> \|\| style="text-align:center;"\| <math>\nabla^2n,\tau</math> \|\|
	The local MBJ (LMBJ) potential.{{cite\|rauch:jctc:2020}}{{cite\|rauch:prb:2020}} The {{TAG\|CMBJA}}, {{TAG\|CMBJB}}, {{TAG\|CMBJE}}, {{TAG\|SMBJ}}, and {{TAG\|RSMBJ}} tags correspond to <math>\alpha</math>, <math>\beta</math>, the power <math>e=1</math> (that can be modified) of <math>\bar{g}</math>, <math>\sigma</math> and <math>r_{s}^{\mathrm{th}}</math> in Eqs. (5)-(7) of Ref. {{cite\|rauch:prb:2020}}, respectively. The default values are (see erratum of Ref. {{cite\|rauch:prb:2020}}) <math>\alpha=0.488</math>, <math>\beta=0.5</math> bohr, <math>e=1</math>, <math>\sigma=2</math> <math>\AA</math> (<math>=3.78</math> bohr), and <math>r_{s}^{\mathrm{th}}=7</math> bohr (which corresponds to <math>n_{\mathrm{th}}=6.96\times10^{-4}~~</math>~~ e/bohr~~<math>~~^{3}</math>).		The local MBJ (LMBJ) potential.{{cite\|rauch:jctc:2020}}{{cite\|rauch:prb:2020}} The {{TAG\|CMBJA}}, {{TAG\|CMBJB}}, {{TAG\|CMBJE}}, {{TAG\|SMBJ}}, and {{TAG\|RSMBJ}} tags correspond to <math>\alpha</math>, <math>\beta</math>, the power <math>e=1</math> (that can be modified) of <math>\bar{g}</math>, <math>\sigma</math> and <math>r_{s}^{\mathrm{th}}</math> in Eqs. (5)-(7) of Ref. {{cite\|rauch:prb:2020}}, respectively. The default values are (see erratum of Ref. {{cite\|rauch:prb:2020}}) <math>\alpha=0.488</math>, <math>\beta=0.5</math> bohr, <math>e=1</math>, <math>\sigma=2</math> <math>\AA</math> (<math>=3.78</math> bohr), and <math>r_{s}^{\mathrm{th}}=7</math> bohr (which corresponds to <math>n_{\mathrm{th}}=6.96\times10^{-4}~\mathrm{e}/\mathrm{bohr}^{3}</math>).

	\|}		\|}