AMGGAX: Difference between revisions

Revision as of 12:31, 15 February 2023

AMGGAX = [real]
Default: AMGGAX = 1.0-AEXX

Description: AMGGAX specifies the fraction of meta-GGA exchange in a Hartree-Fock/meta-GGA hybrid functional type calculation.

Related tags and articles

AEXX, ALDAC, AGGAX, AGGAC, AMGGAC, LHFCALC, List of hybrid functionals

Examples that use this tag

@@ Line 3: / Line 3: @@
 Description: {{TAG|AMGGAX}} specifies the fraction of meta-GGA exchange in a Hartree-Fock/meta-GGA hybrid functional type calculation.
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-The sum of the fraction of the exact exchange and LDA exchange is always 1.0, and it is not possible to set the amount of LDA exchange independently. Examples: if {{TAG|AEXX}}=0.25, 1/4 of the exact exchange is used, and 3/4 of the LDA exchange is added. For {{TAG|AEXX}}=0.5, half of the exact exchange is used, and one half of the LDA exchange is added.
-The amount of LDA correlation included in the hybrid functional can be specified through the {{TAG|ALDAC}}-tag.
-The amount of gradient correction to the exchange and the correlation contributions can be set indepently, however (some [[list_of_hybrid_functionals|popular hybride functionals]] for instance use only 0.8 of the gradient contribition to the exchange). The GGA flags {{TAG|AGGAX}} and {{TAG|AGGAC}} are only used if GGA is already selected (for LDA type calculations no gradient correction will be added regardless of values is used for {{TAG|AGGAX}} and {{TAG|AGGAC}}).
 == Related tags and articles ==
 {{TAG|AEXX}},
+{{TAG|ALDAC}},
+{{TAG|AGGAX}},
 {{TAG|AGGAC}},
-{{TAG|ALDAC}},
+{{TAG|AMGGAC}},
 {{TAG|LHFCALC}},
 [[list_of_hybrid_functionals|List of hybrid functionals]]
-{{sc|AGGAX|Examples|Examples that use this tag}}
+{{sc|AMGGAX|Examples|Examples that use this tag}}
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 [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]]