AEXX: Difference between revisions
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A comprehensive evaluation of the performance of the PBE0 functional, as compared to PBE, can be found in Ref. {{cite|paier:jcp:05}}. | A comprehensive evaluation of the performance of the PBE0 functional, as compared to PBE, can be found in Ref. {{cite|paier:jcp:05}}. | ||
For {{TAG|AEXX}}=1.0, VASP | 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 10:16, 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. |
A comprehensive evaluation of the performance of the PBE0 functional, as compared to PBE, can be found in Ref. [1].
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