LFOCKAEDFT: Difference between revisions
Created page with "{{TAGDEF|LFOCKAEDFT|[logical]|.FALSE.}} Description: {{TAG|LFOCKAEDFT}} forces VASP to use the same charge augmentation for the Hartree and exchange part, that is used for t..." |
Report the conditional default with {{DEF}}; tag terminology and {{TAG}} linking in the body; link shape restoration to the PAW formalism page; add Related tags and articles |
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{{TAGDEF|LFOCKAEDFT|[logical] | {{TAGDEF|LFOCKAEDFT|[logical]}} | ||
{{DEF|LFOCKAEDFT|False|most calculations|True|optimized-potential methods with shape restoration active}} | |||
for the Hartree and exchange part | |||
the many body beyond DFT | Description: Use the same charge augmentation for the Hartree and DFT exchange-correlation part as is used in the Fock exchange and | ||
the many-body methods beyond DFT, such as RPA and MP2. | |||
---- | ---- | ||
{{TAG|LFOCKAEDFT}} should be set only in exceptional cases. The Hartree as well | |||
as the DFT part are usually calculated very accurately using the one-center | |||
PAW spheres. Restoring the all-electron charge accurately on the plane-wave | |||
grid potentially adds noise, but should not change the results (relative energies, | |||
forces etc.). | |||
That augmentation is [[Projector-augmented-wave formalism#Shape restoration|shape restoration]], controlled by {{TAG|LMAXFOCKAE}} and {{TAG|NMAXFOCKAE}}. | |||
== Related | == Related tags and articles == | ||
{{TAG|LMAXFOCKAE}}, | {{TAG|LMAXFOCKAE}}, | ||
{{TAG|NMAXFOCKAE}}, | {{TAG|NMAXFOCKAE}}, | ||
{{TAG|QMAXFOCKAE}} | {{TAG|QMAXFOCKAE}}, [[Projector-augmented-wave formalism]] | ||
{{sc|LFOCKAEDFT|Howto|Workflows that use this tag}} | |||
== References == | |||
<references/> | |||
[[Category:INCAR]][[Category: | [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid functionals]][[Category:Many-body perturbation theory]][[Category:GW]] | ||
Latest revision as of 05:27, 9 September 2026
LFOCKAEDFT = [logical]
| Default: LFOCKAEDFT | = False | most calculations |
| = True | optimized-potential methods with shape restoration active |
Description: Use the same charge augmentation for the Hartree and DFT exchange-correlation part as is used in the Fock exchange and the many-body methods beyond DFT, such as RPA and MP2.
LFOCKAEDFT should be set only in exceptional cases. The Hartree as well as the DFT part are usually calculated very accurately using the one-center PAW spheres. Restoring the all-electron charge accurately on the plane-wave grid potentially adds noise, but should not change the results (relative energies, forces etc.).
That augmentation is shape restoration, controlled by LMAXFOCKAE and NMAXFOCKAE.
Related tags and articles
LMAXFOCKAE, NMAXFOCKAE, QMAXFOCKAE, Projector-augmented-wave formalism