AEXX: Difference between revisions

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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.}}


{{NB|mind|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-type calculation.}}
{{NB|mind|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-type calculation.}}


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

Revision as of 10:18, 16 February 2023

AEXX = [real] 

Default: AEXX = 0.25 if LHFCALC=.TRUE.
= 0 otherwise

Description: AEXX specifies the fraction of exact exchange in a Hartree-Fock-type/hybrid-functional calculation.


Mind: For versions of VASP prior to 6.4.0, ALDAX was constrained to be equal to 1.0-AEXX. This constraint is lifted since VASP.6.4.0.


Mind: For AEXX=1.0, VASP switches off correlation by default (ALDAC=0.0, AGGAC=0.0, and AMGGAC=0.0) and thus runs a full Hartree-Fock-type calculation.

Related tags and articles

ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, HFSCREEN, List of hybrid functionals

Examples that use this tag

References