HFSCREEN: Difference between revisions

Latest revision as of 14:31, 5 September 2025

HFSCREEN = [real]
Default: HFSCREEN = 0 (none)

Description: HFSCREEN (in Å^-1) specifies the range-separation parameter in range-separated hybrid functionals.

If LHFCALC=.TRUE. and GGA=PE (PBE functional), attributing a value to HFSCREEN will switch from the PBE0 functional to, e.g., the closely related HSE03 (HFSCREEN=0.3) or HSE06 (HFSCREEN=0.2) functionals. It also needs to be set for dielectric-dependent hybrid functionals (DDH) and doubly screened hybrid (DSH) functionals, see LMODELHF.

Mind: HFSCREEN can be used only when GGA=PE, PS or CA. The other GGA and METAGGA functionals have no screened version available in VASP.

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 Description: {{TAG|HFSCREEN}} (in &Aring;<sup>-1</sup>) specifies the range-separation parameter in [[Hybrid functionals: formalism|range-separated hybrid functionals]].
 ----
-In case {{TAG|LHFCALC}}=.TRUE., in combination with PBE potentials (or {{TAG|GGA}}=PE), attributing a value to {{TAG|HFSCREEN}} will switch from the PBE0 functional to, e.g., the closely related [[list_of_hybrid_functionals#HSE03|HSE03]] ({{TAG|HFSCREEN}}=0.3) or [[list_of_hybrid_functionals#HSE06|HSE06]] ({{TAG|HFSCREEN}}=0.2) functionals. It also needs to be set for dielectric-dependent hybrid functionals (DDH) and doubly screened hybrid (DSH) functionals, see {{TAG|LMODELHF}}.
+If {{TAG|LHFCALC}}=.TRUE. and {{TAG|GGA}}=PE (PBE functional), attributing a value to {{TAG|HFSCREEN}} will switch from the PBE0 functional to, e.g., the closely related [[list_of_hybrid_functionals#HSE03|HSE03]] ({{TAG|HFSCREEN}}=0.3) or [[list_of_hybrid_functionals#HSE06|HSE06]] ({{TAG|HFSCREEN}}=0.2) functionals. It also needs to be set for dielectric-dependent hybrid functionals (DDH) and doubly screened hybrid (DSH) functionals, see {{TAG|LMODELHF}}.
-{{NB|mind|{{TAG|HFSCREEN}} can be used only when {{TAG|GGA}}{{=}}PE, PS or CA. For the other {{TAG|GGA}} or {{TAG|METAGGA}} functionals, no screened version is available in VASP.}}
+{{NB|mind|{{TAG|HFSCREEN}} can be used only when {{TAG|GGA}}{{=}}PE, PS or CA. The other {{TAG|GGA}} and {{TAG|METAGGA}} functionals have no screened version available in VASP.}}
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