AGGAC: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 1: Line 1:
{{TAGDEF|AGGAC|[real]}}
{{TAGDEF|AGGAC|[real]}}
{{DEF|AGGAC|1.0 | if {{TAG|LHFCALC}}<math>=</math>.FALSE. or {{TAG|AEXX}}<math>\neq</math>1.0 | 0.0 | if {{TAG|LHFCALC}}<math>=</math>.TRUE. and {{TAG|AEXX}}<math>=</math>1.0}}
{{TAGDEF|AGGAC|1.0 | if {{TAG|LHFCALC}}<math>=</math>.FALSE. or {{TAG|AEXX}}<math>\neq</math>1.0 | 0.0 | if {{TAG|LHFCALC}}<math>=</math>.TRUE. and {{TAG|AEXX}}<math>=</math>1.0}}


Description: {{TAG|AGGAC}} is a parameter that multiplies the gradient correction in the GGA correlation functional.
Description: {{TAG|AGGAC}} is a parameter that multiplies the gradient correction in the GGA correlation functional.

Revision as of 11:11, 7 February 2024

AGGAC = [real]  AGGAC = 1.0
Default: AGGAC = if LHFCALC.FALSE. or AEXX1.0 

Description: AGGAC is a parameter that multiplies the gradient correction in the GGA correlation functional.


AGGAC can be used as the fraction of gradient correction in the GGA correlation in a Hartree-Fock/DFT hybrid functional.

Mind:
  • AGGAC is implemented for all functionals listed at GGA except AM05.
  • AGGAC is implemented for the functionals from Libxc (see LIBXC1 for details).

Related tags and articles

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

Examples that use this tag