ALDAX: Difference between revisions

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:

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.
ALDAX is implemented for all functionals listed at GGA except AM05.
ALDAX is implemented for the functionals from Libxc (see LIBXC1 for details).

@@ Line 1: / Line 1: @@
-{{TAGDEF|ALDAX|[real]|1.0-{{TAG|AEXX}} if {{TAG|LHFCALC}}{{=}}.TRUE. or 1.0 if {{TAG|LHFCALC}}{{=}}.FALSE.}}
+{{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 a GGA exchange functional.
+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/LDA or Hartree-Fock/GGA hybrid functional.
+{{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.}}
-Note that for versions of VASP prior to 6.4.0, {{TAG|ALDAX}} was constrained to be 1.0-{{TAG|AEXX}}.
+{{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 ==
@@ Line 15: / Line 20: @@
 {{TAG|AMGGAC}},
 {{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|AGGAX|Examples|Examples that use this tag}}
+{{sc|ALDAX|Examples|Examples that use this tag}}
 ----
 [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]]