AEXX: Difference between revisions
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Description: {{TAG|AEXX}} specifies the fraction of exact exchange in a Hartree-Fock-type/hybrid-functional calculation. | Description: {{TAG|AEXX}} specifies the fraction of exact exchange in a Hartree-Fock-type/hybrid-functional calculation. | ||
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{{NB|mind|For versions of VASP prior to 6.4.0, {{TAG|ALDAX}} was constrained to be equal to 1.0-{{TAG|AEXX}}. This constraint is lifted since VASP.6.4.0. | {{NB|mind| | ||
*For versions of VASP prior to 6.4.0, {{TAG|ALDAX}} was constrained to be equal to 1.0-{{TAG|AEXX}}. This constraint is lifted since VASP.6.4.0. | |||
*For {{TAG|AEXX}}{{=}}1.0, VASP switches off correlation by default ({{TAG|ALDAC}}{{=}}0.0, {{TAG|AGGAC}}{{=}}0.0, and {{TAG|AMGGAC}}{{=}}0.0) and thus runs a full Hartree-Fock calculation.}} | |||
== Related tags and articles == | == Related tags and articles == | ||
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{{TAG|LHFCALC}}, | {{TAG|LHFCALC}}, | ||
{{TAG|HFSCREEN}}, | {{TAG|HFSCREEN}}, | ||
[[List_of_hybrid_functionals|List of hybrid functionals]] | [[List_of_hybrid_functionals|List of hybrid functionals]], | ||
[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]] | |||
{{sc|AEXX|Examples|Examples that use this tag}} | {{sc|AEXX|Examples|Examples that use this tag}} | ||
Latest revision as of 08:28, 18 October 2023
AEXX = [real]
| Default: AEXX | = 0.25 | if LHFCALC=.TRUE. |
| = 0 | if LHFCALC=.FALSE. |
Description: AEXX specifies the fraction of exact exchange in a Hartree-Fock-type/hybrid-functional calculation.
| Mind: |
Related tags and articles
ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, HFSCREEN, List of hybrid functionals, Hybrid functionals: formalism
References