BEXX: Difference between revisions
(Created page with "{{TAGDEF|BEXX|[real]}} {{DEF|BEXX|0.25|if {{TAG|LHFCALC}}{{=}}.TRUE. .AND. {{TAG|LRHFCALC}}{{=}}.FALSE.|1|if {{TAG|LRHFCALC}}{{=}}.TRUE.|0|if {{TAG|LHFCALC}}{{=}}.FALSE.}} Description: {{TAG|AEXX}} specifies the fraction of exact exchange in a Hartree-Fock-type/hybrid-functional calculation. ---- {{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}}{{=...") |
No edit summary |
||
| (19 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
{{TAGDEF|BEXX|[real]}} | {{TAGDEF|BEXX|[real]}} | ||
{{DEF|BEXX| | {{DEF|BEXX|1|if {{TAG|LHFCALC}}{{=}}.TRUE.}} | ||
Description: {{TAG| | Description: {{TAG|BEXX}} specifies the fraction of short-range exact exchange in range-separated hybrid-functionals constructed with {{TAG|LMODELHF}}=.TRUE. | ||
{{Available|6.6.0}} | |||
{{NB|important|Until VASP.6.5.1, the fraction of short-range exact exchange (when {{TAG|LMODELHF}}{{=}}.TRUE.) was fixed to 1 and could not be changed.}} | |||
---- | ---- | ||
The {{TAG|BEXX}} tag specifies the fraction of short-range exact exchange in range-separated hybrid-functionals. This tag can be used only when {{TAG|LMODELHF}}=.TRUE. More details can be found in the description of this class of [[Hybrid_functionals:_formalism#HF_exchange_at_short_range_and_long_range_(error-function_screening)_with_different_mixings|hybrid functionals]]. | |||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|AEXX}}, | {{TAG|AEXX}}, | ||
{{TAG|LMODELHF}}, | |||
{{TAG|ALDAX}}, | {{TAG|ALDAX}}, | ||
{{TAG|ALDAC}}, | {{TAG|ALDAC}}, | ||
| Line 23: | Line 24: | ||
{{sc|BEXX|Examples|Examples that use this tag}} | {{sc|BEXX|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]] | [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]] | ||
Latest revision as of 11:05, 19 February 2026
BEXX = [real]
| Default: BEXX | = 1 | if LHFCALC=.TRUE. |
Description: BEXX specifies the fraction of short-range exact exchange in range-separated hybrid-functionals constructed with LMODELHF=.TRUE.
| Mind: Available as of VASP 6.6.0 |
| Important: Until VASP.6.5.1, the fraction of short-range exact exchange (when LMODELHF=.TRUE.) was fixed to 1 and could not be changed. |
The BEXX tag specifies the fraction of short-range exact exchange in range-separated hybrid-functionals. This tag can be used only when LMODELHF=.TRUE. More details can be found in the description of this class of hybrid functionals.
Related tags and articles
AEXX, LMODELHF, ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, HFSCREEN, LRHFCALC, List of hybrid functionals, Hybrid functionals: formalism