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-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: {{{2}}} |
Related tags and articles
ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, HFSCREEN, List of hybrid functionals
References