ALDAX: Difference between revisions

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{{TAG|ALDAX}} can be used as the fraction of LDA exchange in a Hartree-Fock/DFT 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.}}
{{NB|mind|
{{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 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.

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).

Related tags and articles

AEXX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism

Examples that use this tag