HFSCREEN: Difference between revisions
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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}}. | 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}}. | ||
{{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.}} | |||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 13:58, 5 September 2025
HFSCREEN = [real]
Default: HFSCREEN = 0 (none)
Description: HFSCREEN (in Å-1) specifies the range-separation parameter in range-separated hybrid functionals.
In case LHFCALC=.TRUE., in combination with PBE potentials (or GGA=PE), 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. For the other GGA or METAGGA functionals, no screened version is available in VASP. |
Related tags and articles
LMODELHF, AEXX, ALDAX, ALDAC, AGGAX, AGGAC, LTHOMAS, LRHFCALC, List of hybrid functionals, Hybrid functionals: formalism