HFSCREEN: Difference between revisions
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{{TAGDEF|HFSCREEN|[real]|0 (none)}} | {{TAGDEF|HFSCREEN|[real]|0 (none)}} | ||
Description: {{TAG|HFSCREEN}} (in Å<sup>-1</sup>) specifies the range-separation parameter in [[: | Description: {{TAG|HFSCREEN}} (in Å<sup>-1</sup>) specifies the range-separation parameter in [[Hybrid functionals: formalism|range-separated hybrid functionals]]. | ||
---- | ---- | ||
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. The other {{TAG|GGA}} and {{TAG|METAGGA}} functionals have no screened version available in VASP.}} | |||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|LMODELHF}}, | |||
{{TAG|AEXX}}, | {{TAG|AEXX}}, | ||
{{TAG|ALDAX}}, | {{TAG|ALDAX}}, | ||
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{{TAG|AGGAC}}, | {{TAG|AGGAC}}, | ||
{{TAG|LTHOMAS}}, | {{TAG|LTHOMAS}}, | ||
[[list_of_hybrid_functionals|List of hybrid functionals]] | {{TAG|LRHFCALC}}, | ||
[[list_of_hybrid_functionals|List of hybrid functionals]], | |||
[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]] | |||
{{sc|HFSCREEN|Examples|Examples that use this tag}} | {{sc|HFSCREEN|Examples|Examples that use this tag}} | ||
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]] | [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]] | ||
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. |
Related tags and articles
LMODELHF, AEXX, ALDAX, ALDAC, AGGAX, AGGAC, LTHOMAS, LRHFCALC, List of hybrid functionals, Hybrid functionals: formalism