AMGGAX: Difference between revisions

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{{TAG|AMGGAX}} can be used as the fraction of meta-GGA exchange in a Hartree-Fock/DFT hybrid functional (possible since VASP.6.4.0).
{{TAG|AMGGAX}} can be used as the fraction of meta-GGA exchange in a Hartree-Fock/DFT hybrid functional (possible since VASP.6.4.0).
{{NB|important|{{TAG|AMGGAX}} can be used only if {{TAG|LHFCALC}}{{=}}.TRUE.}}
{{NB|mind|
*Note the difference with respect to {{TAG|AGGAX}}: {{TAG|AMGGAX}} multiplies the whole meta-GGA exchange functional, while {{TAG|AGGAX}} multiplies only the gradient-correction term of a GGA exchange functional.
*{{TAG|AMGGAX}} is implemented for the functionals from Libxc (see {{TAG|LIBXC1}} for details).}}


== Related tags and articles ==
== Related tags and articles ==
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{{TAG|AMGGAC}},
{{TAG|AMGGAC}},
{{TAG|LHFCALC}},
{{TAG|LHFCALC}},
[[list_of_hybrid_functionals|List of hybrid functionals]]
[[list_of_hybrid_functionals|List of hybrid functionals]],
[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]]


{{sc|AMGGAX|Examples|Examples that use this tag}}
{{sc|AMGGAX|Examples|Examples that use this tag}}

Latest revision as of 14:00, 2 July 2024

AMGGAX = [real] 

Default: AMGGAX = 1.0-AEXX if LHFCALC=.TRUE.
= 1.0 if LHFCALC=.FALSE.

Description: AMGGAX is a parameter that multiplies the meta-GGA exchange functional (available as of VASP.6.4.0).


AMGGAX can be used as the fraction of meta-GGA exchange in a Hartree-Fock/DFT hybrid functional (possible since VASP.6.4.0).

Important: AMGGAX can be used only if LHFCALC=.TRUE.
Mind:
  • Note the difference with respect to AGGAX: AMGGAX multiplies the whole meta-GGA exchange functional, while AGGAX multiplies only the gradient-correction term of a GGA exchange functional.
  • AMGGAX is implemented for the functionals from Libxc (see LIBXC1 for details).

Related tags and articles

AEXX, ALDAX, ALDAC, AGGAX, AGGAC, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism

Examples that use this tag