HFSCREEN: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
(11 intermediate revisions by 2 users not shown)
Line 1: Line 1:
{{TAGDEF|HFSCREEN|[real]|none}}
{{TAGDEF|HFSCREEN|[real]|none}}


Description: {{TAG|HFSCREEN}} specifies the range-separation parameter in [[hybrid_functionals#range_separated|range separated hybrid functionals]].
Description: {{TAG|HFSCREEN}} specifies the range-separation parameter in [[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated|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 HSE03 or HSE06 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 [[specific_hybrid_functionals#HSE03|HSE03]] ({{TAG|HFSCREEN}}=0.3) or [[specific_hybrid_functionals#HSE06|HSE06]] ({{TAG|HFSCREEN}}=0.2) functionals.


== Related Tags and Sections ==
== Related Tags and Sections ==
Line 10: Line 10:
{{TAG|AGGAC}},
{{TAG|AGGAC}},
{{TAG|ALDAC}},
{{TAG|ALDAC}},
[[hybrid_functionals|hybrid functionals]],
{{TAG|LTHOMAS}},
[[hybrid_functionals#range_separated|range separated hybrid functionals]],
[[Hartree-Fock_and_HF/DFT_hybrid_functionals|hybrid functionals]],
[[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated|range separated hybrid functionals]],
[[specific_hybrid_functionals|settings for specific hybrid functionals]]
[[specific_hybrid_functionals|settings for specific hybrid functionals]]
{{sc|HFSCREEN|Examples|Examples that use this tag}}
----
----
[[The_VASP_Manual|Contents]]


[[Category:INCAR]][[Category:Hybrids]]
[[Category:INCAR]][[Category:XC Functionals]][[Category:Hybrids]]

Revision as of 15:59, 14 March 2019

HFSCREEN = [real]
Default: HFSCREEN = none 

Description: HFSCREEN 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.

Related Tags and Sections

AEXX, AGGAX, AGGAC, ALDAC, LTHOMAS, hybrid functionals, range separated hybrid functionals, settings for specific hybrid functionals

Examples that use this tag