AEXX: Difference between revisions
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{{TAGDEF|AEXX|[real]}} | {{TAGDEF|AEXX|[real]}} | ||
{{DEF|AEXX|0.25|if {{TAG|LHFCALC}}{{=}}.TRUE.|0| | {{DEF|AEXX|0.25|if {{TAG|LHFCALC}}{{=}}.TRUE.|0|if {{TAG|LHFCALC}}{{=}}.FALSE.}} | ||
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. | ||
Revision as of 16:11, 16 February 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: 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
References