ALDAX: Difference between revisions

Revision as of 15:33, 15 February 2023

ALDAX = [real]
Default: ALDAX = 1.0-AEXX if LHFCALC=.TRUE. or 1.0 if LHFCALC=.FALSE.

Description: ALDAX is a parameter that multiplies the LDA exchange functional or the LDA part of a GGA exchange functional.

ALDAX can be used as the fraction of LDA exchange in a Hartree-Fock/LDA or Hartree-Fock/GGA hybrid functional.

Note that for versions of VASP prior to 6.4.0, ALDAX was constrained to be 1.0-AEXX.

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 {{TAG|ALDAX}} can be used as the fraction of LDA exchange in a Hartree-Fock/LDA or Hartree-Fock/GGA hybrid functional.
-Note that for versions of VASP prior to 6.4.0, the sum of {{TAG|ALDAX}} and the fraction of the exact exchange {{TAG|AEXX}} was constrained to be 1.0. Examples: if {{TAG|AEXX}}=0.25, 1/4 of the exact exchange is used, and 3/4 of the LDA exchange is added. For {{TAG|AEXX}}=0.5, half of the exact exchange is used, and one half of the LDA exchange is added.
+Note that for versions of VASP prior to 6.4.0, {{TAG|ALDAX}} was constrained to be 1.0-{{TAG|AEXX}}.
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