ALDAX: Difference between revisions
No edit summary |
No edit summary |
||
| (17 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
{{TAGDEF|ALDAX|[real]|1.0-{{TAG|AEXX}} if {{TAG|LHFCALC}}{{=}}.TRUE. | {{TAGDEF|ALDAX|[real]}} | ||
{{DEF|ALDAX|1.0-{{TAG|AEXX}} | if {{TAG|LHFCALC}}{{=}}.TRUE. | 1.0 | if {{TAG|LHFCALC}}{{=}}.FALSE.}} | |||
Description: {{TAG|ALDAX}} is a parameter that multiplies the LDA exchange functional or the LDA part of | Description: {{TAG|ALDAX}} is a parameter that multiplies the LDA exchange functional or the LDA part of the GGA exchange functional. | ||
---- | ---- | ||
{{TAG|ALDAX}} can be used as the fraction of LDA exchange in a Hartree-Fock/ | {{TAG|ALDAX}} can be used as the fraction of LDA exchange in a Hartree-Fock/DFT hybrid functional. | ||
{{NB|important|{{TAG|ALDAX}} can be used only if {{TAG|LHFCALC}}{{=}}.TRUE.}} | |||
{{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. | |||
*{{TAG|ALDAX}} is implemented for all functionals listed at {{TAG|GGA}} except AM05. | |||
*{{TAG|ALDAX}} is implemented for the functionals from Libxc (see {{TAG|LIBXC1}} for details). | |||
}} | |||
== Related tags and articles == | == Related tags and articles == | ||
| Line 15: | Line 20: | ||
{{TAG|AMGGAC}}, | {{TAG|AMGGAC}}, | ||
{{TAG|LHFCALC}}, | {{TAG|LHFCALC}}, | ||
[[list_of_hybrid_functionals|List of hybrid functionals]] | [[list_of_hybrid_functionals|List of hybrid functionals]], | ||
[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]] | |||
{{sc|ALDAX|Examples|Examples that use this tag}} | {{sc|ALDAX|Examples|Examples that use this tag}} | ||
Latest revision as of 17:25, 14 February 2024
ALDAX = [real]
| Default: ALDAX | = 1.0-AEXX | if LHFCALC=.TRUE. |
| = 1.0 | if LHFCALC=.FALSE. |
Description: ALDAX is a parameter that multiplies the LDA exchange functional or the LDA part of the GGA exchange functional.
ALDAX can be used as the fraction of LDA exchange in a Hartree-Fock/DFT hybrid functional.
| Important: ALDAX can be used only if LHFCALC=.TRUE. |
| Mind: |
Related tags and articles
AEXX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism