LFOCKAEDFT: Difference between revisions
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Description: {{TAG|LFOCKAEDFT}} forces VASP to use the same charge augmentation | Description: {{TAG|LFOCKAEDFT}} forces VASP to use the same charge augmentation | ||
for the Hartree and exchange part | for the Hartree and exchange part as is used for the Fock exchange and | ||
the many body beyond DFT methods. | the many body beyond DFT methods. | ||
---- | ---- | ||
This flag should be set only in exceptional cases. The Hartree as well | |||
as the DFT part are usually calculated very accurately using the one-centre | |||
PAW spheres. Restoring the all-electron charge more accurately on the plane | |||
wave grid adds potentially noise, but should not change the results. | |||
The flag, however, needs to be set in optimized potential methods, which | |||
are supported by VASP but not documented yet. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 15:49, 14 March 2017
LFOCKAEDFT = [logical]
Default: LFOCKAEDFT = .FALSE.
Description: LFOCKAEDFT forces VASP to use the same charge augmentation for the Hartree and exchange part as is used for the Fock exchange and the many body beyond DFT methods.
This flag should be set only in exceptional cases. The Hartree as well as the DFT part are usually calculated very accurately using the one-centre PAW spheres. Restoring the all-electron charge more accurately on the plane wave grid adds potentially noise, but should not change the results. The flag, however, needs to be set in optimized potential methods, which are supported by VASP but not documented yet.
Related Tags and Sections
LMAXFOCKAE, NMAXFOCKAE, QMAXFOCKAE