ALDAX: Difference between revisions
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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 a GGA exchange functional. | ||
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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/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. | |||
Revision as of 15:31, 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, the sum of ALDAX and the fraction of the exact exchange AEXX was constrained to be 1.0. Examples: if AEXX=0.25, 1/4 of the exact exchange is used, and 3/4 of the LDA exchange is added. For AEXX=0.5, half of the exact exchange is used, and one half of the LDA exchange is added.
Related tags and articles
AEXX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals