LHFCALC: Difference between revisions
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{{TAGDEF|LHFCALC|.TRUE. | {{TAGDEF|LHFCALC|.TRUE. {{!}} .FALSE. |.FALSE.}} | ||
Description: {{TAG|LHFCALC}} specifies whether Hartree-Fock/DFT hybrid functional type | Description: {{TAG|LHFCALC}} specifies whether a Hartree-Fock/DFT hybrid functional type calculation is performed. | ||
---- | ---- | ||
If one does not specifically request a particular hybrid functional (see {{TAG|AEXX}}, {{TAG|ALDAX}}, {{TAG|ALDAC}}, {{TAG|AGGAX}}, {{TAG|AGGAC}}, {{TAG|AMGGAX}}, {{TAG|AMGGAC}}, and the [[list_of_hybrid_functionals|list_of_hybrid_functionals]]) VASP will default to the [[list_of_hybrid_functionals#PBE0|PBE0 hybrid functional]]. | |||
== | It is recommended to select a "direct optimization" algorithm for HF/DFT hybrid functonal type calculations, i.e., {{TAG|ALGO}}=Damped ({{TAG|IALGO}}=53) or {{TAG|ALGO}}=All ({{TAG|IALGO}}=58) in the {{FILE|INCAR}} file. | ||
The blocked-Davidson algorithm {{TAG|ALGO}}=Normal is, with certain caveat, also supported, whereas calculations for the other algorithms ({{TAG|ALGO}}=Fast) are not properly supported (note: no warning is printed). The blocked-Davidson algorithm ({{TAG|ALGO}}=Normal) is generally rather slow, and in many cases the Pulay mixer will be unable to determine the proper ground-state. We hence recommend to select the blocked-Davidson algorithm only in combination with straight mixing or a Kerker like mixing (see the [[density_mixing|section on mixing]]). The following combination have been successfully applied for small and medium sized systems | |||
{{TAG|LHFCALC}} = .TRUE. ; {{TAG|ALGO}} = Normal ; {{TAG|IMIX}} = 1 ; {{TAG|AMIX}} = a | |||
Decrease the parameter a until convergence is reached. | |||
In most cases, however, it is recommended to use the "Damped" algorithm with suitably chosen timestep. The following setup for the electronic optimization works reliably in most cases: | |||
{{TAG|LHFCALC}} = .TRUE. ; {{TAG|ALGO}} = Damped ; {{TAG|TIME}} = 0.5 | |||
If convergence is not obtained, it is recommended to reduce the timestep {{TAG|TIME}}. | |||
== Related tags and articles == | |||
{{TAG|AEXX}}, | |||
{{TAG|ALDAX}}, | |||
{{TAG|ALDAC}}, | |||
{{TAG|AGGAX}}, | |||
{{TAG|AGGAC}}, | |||
{{TAG|AMGGAX}}, | |||
{{TAG|AMGGAC}}, | |||
{{TAG|HFSCREEN}}, | |||
{{TAG|LTHOMAS}}, | |||
{{TAG|LRHFCALC}}, | |||
[[list_of_hybrid_functionals|List of hybrid functionals]], | |||
[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]] | |||
{{sc|LHFCALC|Examples|Examples that use this tag}} | |||
---- | ---- | ||
[[Category:INCAR]][[Category: | [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]] | ||
Latest revision as of 08:29, 18 October 2023
LHFCALC = .TRUE. | .FALSE.
Default: LHFCALC = .FALSE.
Description: LHFCALC specifies whether a Hartree-Fock/DFT hybrid functional type calculation is performed.
If one does not specifically request a particular hybrid functional (see AEXX, ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, and the list_of_hybrid_functionals) VASP will default to the PBE0 hybrid functional.
It is recommended to select a "direct optimization" algorithm for HF/DFT hybrid functonal type calculations, i.e., ALGO=Damped (IALGO=53) or ALGO=All (IALGO=58) in the INCAR file.
The blocked-Davidson algorithm ALGO=Normal is, with certain caveat, also supported, whereas calculations for the other algorithms (ALGO=Fast) are not properly supported (note: no warning is printed). The blocked-Davidson algorithm (ALGO=Normal) is generally rather slow, and in many cases the Pulay mixer will be unable to determine the proper ground-state. We hence recommend to select the blocked-Davidson algorithm only in combination with straight mixing or a Kerker like mixing (see the section on mixing). The following combination have been successfully applied for small and medium sized systems
LHFCALC = .TRUE. ; ALGO = Normal ; IMIX = 1 ; AMIX = a
Decrease the parameter a until convergence is reached.
In most cases, however, it is recommended to use the "Damped" algorithm with suitably chosen timestep. The following setup for the electronic optimization works reliably in most cases:
LHFCALC = .TRUE. ; ALGO = Damped ; TIME = 0.5
If convergence is not obtained, it is recommended to reduce the timestep TIME.
Related tags and articles
AEXX, ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, HFSCREEN, LTHOMAS, LRHFCALC, List of hybrid functionals, Hybrid functionals: formalism