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 5: / Line 5: @@
 ----
 {{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.