AEXX: Difference between revisions

Latest revision as of 10:16, 29 January 2026

AEXX = [real]

Default: AEXX	= 0.25	if LHFCALC=.TRUE. .AND. LRHFCALC=.FALSE.
	= 1	if LRHFCALC=.TRUE.
	= 0	if LHFCALC=.FALSE.

Description: AEXX specifies the fraction of exact exchange in a Hartree-Fock-type/hybrid-functional calculation.

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.
For AEXX=1.0, VASP switches off correlation by default (ALDAC=0.0, AGGAC=0.0, and AMGGAC=0.0) and thus runs a full Hartree-Fock calculation.

@@ Line 18: / Line 18: @@
 {{TAG|LHFCALC}},
 {{TAG|HFSCREEN}},
+{{TAG|LMODELHF}},
+{{TAG|LTHOMAS}},
 {{TAG|LRHFCALC}},
-{{TAG|LMODELHF}},
 [[List_of_hybrid_functionals|List of hybrid functionals]],
 [[Hybrid_functionals:_formalism|Hybrid functionals: formalism]]