XC - Revision history

Ftran at 21:41, 8 March 2026

2026-03-08T21:41:55Z

← Older revision		Revision as of 21:41, 8 March 2026
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	Description: Specifies a combination of exchange-correlation functionals.		Description: Specifies a combination of exchange-correlation functionals.
	----		----
	A combination of semilocal (LDA, GGA, and METAGGA) functionals can be set with the {{TAG\|XC}} tag, which provides much more flexibility in the choice of the functional compared to the {{TAG\|GGA}} and {{TAG\|METAGGA}} tags. The functionals that can be combined are the functionals implemented in VASP (listed at {{TAG\|GGA}} and {{TAG\|METAGGA}}) and the functionals implemented in Libxc{{cite\|marques:cpc:2012}}{{cite\|lehtola:sx:2018}}{{cite\|libxc}} (listed on the Libxc website{{cite\|libxc_list}}). The combination can consist of up to 100 components; for each, a multiplication factor can be set with the {{TAG\|XC_C}} tag.		A combination of semilocal (LDA, GGA, and METAGGA) functionals can be set with the {{TAG\|XC}} tag, which provides much more flexibility in the choice of the functional compared to the {{TAG\|GGA}} and {{TAG\|METAGGA}} tags. The functionals that can be combined are the functionals implemented in VASP (listed at {{TAG\|GGA}} and {{TAG\|METAGGA}}) and the functionals implemented in Libxc{{cite\|marques:cpc:2012}}{{cite\|lehtola:sx:2018}}{{cite\|tran:arxiv:2026}}{{cite\|libxc}} (listed on the Libxc website{{cite\|libxc_list}}). The combination can consist of up to 100 components; for each, a multiplication factor can be set with the {{TAG\|XC_C}} tag.
	{{NB\|mind\|This tag is available since VASP.6.4.3.}}		{{NB\|mind\|This tag is available since VASP.6.4.3.}}

Ftran at 15:08, 27 February 2026

2026-02-27T15:08:23Z

← Older revision		Revision as of 15:08, 27 February 2026
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|XC_C}},		{{TAG\|XC_C}},
			{{TAG\|XCm_Pn}},
	{{TAG\|GGA}},		{{TAG\|GGA}},
	{{TAG\|METAGGA}}		{{TAG\|METAGGA}}

Ftran at 15:14, 27 February 2025

2025-02-27T15:14:08Z

← Older revision		Revision as of 15:14, 27 February 2025
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	----		----

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

Huebsch at 10:51, 19 March 2024

2024-03-19T10:51:58Z

← Older revision		Revision as of 10:51, 19 March 2024
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	----		----

	~~<!--~~[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:GGA]][[Category:Meta-GGA]]~~-->~~		[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:GGA]][[Category:Meta-GGA]]

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

2024-03-19T10:50:14Z

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

← Older revision	Revision as of 10:50, 19 March 2024
(No difference)

Ftran at 10:38, 9 February 2024

2024-02-09T10:38:03Z

← Older revision		Revision as of 10:38, 9 February 2024
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	----		----
	A combination of semilocal (LDA, GGA, and METAGGA) functionals can be set with the {{TAG\|XC}} tag, which provides much more flexibility in the choice of the functional compared to the {{TAG\|GGA}} and {{TAG\|METAGGA}} tags. The functionals that can be combined are the functionals implemented in VASP (listed at {{TAG\|GGA}} and {{TAG\|METAGGA}}) and the functionals implemented in Libxc{{cite\|marques:cpc:2012}}{{cite\|lehtola:sx:2018}}{{cite\|libxc}} (listed on the Libxc website{{cite\|libxc_list}}). The combination can consist of up to 100 components; for each, a multiplication factor can be set with the {{TAG\|XC_C}} tag.		A combination of semilocal (LDA, GGA, and METAGGA) functionals can be set with the {{TAG\|XC}} tag, which provides much more flexibility in the choice of the functional compared to the {{TAG\|GGA}} and {{TAG\|METAGGA}} tags. The functionals that can be combined are the functionals implemented in VASP (listed at {{TAG\|GGA}} and {{TAG\|METAGGA}}) and the functionals implemented in Libxc{{cite\|marques:cpc:2012}}{{cite\|lehtola:sx:2018}}{{cite\|libxc}} (listed on the Libxc website{{cite\|libxc_list}}). The combination can consist of up to 100 components; for each, a multiplication factor can be set with the {{TAG\|XC_C}} tag.
			{{NB\|mind\|This tag is available since VASP.6.4.3.}}

	== Examples of {{FILE\|INCAR}} ==		== Examples of {{FILE\|INCAR}} ==

Huebsch at 10:48, 8 February 2024

2024-02-08T10:48:55Z

← Older revision		Revision as of 10:48, 8 February 2024
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	{{TAGDEF\|XC\|Combination of functionals}}		{{TAGDEF\|XC\|Combination of functionals}}
	{{DEF\|XC\|{{TAG\|GGA}}\|if the {{TAG\|GGA}} tag is used\|{{TAG\|METAGGA}}\|if the {{TAG\|METAGGA}} tag is used\|The functional specified by LEXCH in the {{TAG\|POTCAR}} file\|if neither {{TAG\|GGA}} nor {{TAG\|METAGGA}} is used}}		{{DEF\|XC\|{{TAG\|GGA}}\|if the {{TAG\|GGA}} tag is used\|{{TAG\|METAGGA}}\|if the {{TAG\|METAGGA}} tag is used\|The functional specified by {{TAG\|LEXCH}} in the {{TAG\|POTCAR}} file\|if neither {{TAG\|GGA}} nor {{TAG\|METAGGA}} is used}}

	Description: ~~{{TAG\|XC}} specifies~~ a combination of exchange-correlation functionals.		Description: Specifies a combination of exchange-correlation functionals.
	----		----
	A combination of semilocal (LDA, GGA, and METAGGA) functionals can be set with the {{TAG\|XC}} tag, which provides much more flexibility in the choice of the functional compared to the {{TAG\|GGA}} and {{TAG\|METAGGA}} tags. The functionals that can be combined are the functionals implemented in VASP (listed at {{TAG\|GGA}} and {{TAG\|METAGGA}}) and the functionals implemented in Libxc{{cite\|marques:cpc:2012}}{{cite\|lehtola:sx:2018}}{{cite\|libxc}} (listed on the Libxc website{{cite\|libxc_list}}). The combination can consist of up to 100 components; for each, a multiplication factor can be set with the {{TAG\|XC_C}} tag.		A combination of semilocal (LDA, GGA, and METAGGA) functionals can be set with the {{TAG\|XC}} tag, which provides much more flexibility in the choice of the functional compared to the {{TAG\|GGA}} and {{TAG\|METAGGA}} tags. The functionals that can be combined are the functionals implemented in VASP (listed at {{TAG\|GGA}} and {{TAG\|METAGGA}}) and the functionals implemented in Libxc{{cite\|marques:cpc:2012}}{{cite\|lehtola:sx:2018}}{{cite\|libxc}} (listed on the Libxc website{{cite\|libxc_list}}). The combination can consist of up to 100 components; for each, a multiplication factor can be set with the {{TAG\|XC_C}} tag.

Ftran at 16:05, 31 January 2024

2024-01-31T16:05:51Z

← Older revision		Revision as of 16:05, 31 January 2024
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	{{TAGDEF\|XC\|Combination of functionals}}		{{TAGDEF\|XC\|Combination of functionals}}
	{{DEF\|XC\|{{TAG\|GGA}}\|if the {{TAG\|GGA}} tag is used\|{{TAG\|METAGGA}}\|if the {{TAG\|METAGGA}} tag is used\|The functional specified by LEXCH in the POTCAR file\|if neither {{TAG\|GGA}} nor {{TAG\|METAGGA}} is used}}		{{DEF\|XC\|{{TAG\|GGA}}\|if the {{TAG\|GGA}} tag is used\|{{TAG\|METAGGA}}\|if the {{TAG\|METAGGA}} tag is used\|The functional specified by LEXCH in the {{TAG\|POTCAR}} file\|if neither {{TAG\|GGA}} nor {{TAG\|METAGGA}} is used}}

	Description: {{TAG\|XC}} specifies a combination of exchange-correlation functionals.		Description: {{TAG\|XC}} specifies a combination of exchange-correlation functionals.

Ftran at 15:49, 31 January 2024

2024-01-31T15:49:05Z

← Older revision		Revision as of 15:49, 31 January 2024
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	{{TAG\|AMGGAX}} = 0.85		{{TAG\|AMGGAX}} = 0.85

	:The PBE exchange is multiplied by <math>0.75\times0.85=0.6375</math> and the SCAN exchange by <math>0.25\times0.85=0.2125</math>.		:The PBE exchange is multiplied by <math>0.75\times0.85=0.6375</math> and the SCAN exchange by <math>0.25\times0.85=0.2125</math>. {{TAG\|AGGAX}} and {{TAG\|AMGGAX}} multiply the exchange part of PBE and SCAN, respectively.

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

Ftran at 15:46, 31 January 2024

2024-01-31T15:46:52Z

← Older revision		Revision as of 15:46, 31 January 2024
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	*15% of HF, 63.75% of PBE{{cite\|perdew:prl:1996}}, and 21.25% of SCAN{{cite\|sun:prl:15}} for exchange and 75% of PBE{{cite\|perdew:prl:1996}} and 25% of SCAN{{cite\|sun:prl:15}} for correlation		*15% of HF, 63.75% of PBE{{cite\|perdew:prl:1996}}, and 21.25% of SCAN{{cite\|sun:prl:15}} for exchange and 75% of PBE{{cite\|perdew:prl:1996}} and 25% of SCAN{{cite\|sun:prl:15}} for correlation
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|XC}} = PE ~~SCAN_X SCAN_C~~		{{TAG\|XC}} = PE SCAN
	{{TAG\|XC_C}} = 0.75 ~~0.25~~ 0.25		{{TAG\|XC_C}} = 0.75 0.25
	{{TAG\|AEXX}} = 0.15		{{TAG\|AEXX}} = 0.15
	{{TAG\|AGGAX}} = 0.85		{{TAG\|AGGAX}} = 0.85

← Older revision		Revision as of 15:08, 27 February 2026
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|XC_C}},		{{TAG\|XC_C}},
			{{TAG\|XCm_Pn}},
	{{TAG\|GGA}},		{{TAG\|GGA}},
	{{TAG\|METAGGA}}		{{TAG\|METAGGA}}

← Older revision		Revision as of 16:05, 31 January 2024
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	{{TAGDEF\|XC\|Combination of functionals}}		{{TAGDEF\|XC\|Combination of functionals}}
	{{DEF\|XC\|{{TAG\|GGA}}\|if the {{TAG\|GGA}} tag is used\|{{TAG\|METAGGA}}\|if the {{TAG\|METAGGA}} tag is used\|The functional specified by LEXCH in the POTCAR file\|if neither {{TAG\|GGA}} nor {{TAG\|METAGGA}} is used}}		{{DEF\|XC\|{{TAG\|GGA}}\|if the {{TAG\|GGA}} tag is used\|{{TAG\|METAGGA}}\|if the {{TAG\|METAGGA}} tag is used\|The functional specified by LEXCH in the {{TAG\|POTCAR}} file\|if neither {{TAG\|GGA}} nor {{TAG\|METAGGA}} is used}}

	Description: {{TAG\|XC}} specifies a combination of exchange-correlation functionals.		Description: {{TAG\|XC}} specifies a combination of exchange-correlation functionals.

← Older revision		Revision as of 15:46, 31 January 2024
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	*15% of HF, 63.75% of PBE{{cite\|perdew:prl:1996}}, and 21.25% of SCAN{{cite\|sun:prl:15}} for exchange and 75% of PBE{{cite\|perdew:prl:1996}} and 25% of SCAN{{cite\|sun:prl:15}} for correlation		*15% of HF, 63.75% of PBE{{cite\|perdew:prl:1996}}, and 21.25% of SCAN{{cite\|sun:prl:15}} for exchange and 75% of PBE{{cite\|perdew:prl:1996}} and 25% of SCAN{{cite\|sun:prl:15}} for correlation
	{{TAG\|LHFCALC}} = .TRUE.		{{TAG\|LHFCALC}} = .TRUE.
	{{TAG\|XC}} = PE ~~SCAN_X SCAN_C~~		{{TAG\|XC}} = PE SCAN
	{{TAG\|XC_C}} = 0.75 ~~0.25~~ 0.25		{{TAG\|XC_C}} = 0.75 0.25
	{{TAG\|AEXX}} = 0.15		{{TAG\|AEXX}} = 0.15
	{{TAG\|AGGAX}} = 0.85		{{TAG\|AGGAX}} = 0.85