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 as is used | for the Hartree and DFT exchange correlation part as is used in the Fock exchange and | ||
the many body beyond DFT methods. | the many body beyond DFT methods, such as RPA, MP2 etc. | ||
---- | ---- | ||
This flag should be set only in exceptional cases. The Hartree as well | This flag should be set only in exceptional cases. The Hartree as well | ||
Revision as of 18:12, 25 February 2019
LFOCKAEDFT = [logical]
Default: LFOCKAEDFT = .FALSE.
Description: LFOCKAEDFT forces VASP to use the same charge augmentation for the Hartree and DFT exchange correlation part as is used in the Fock exchange and the many body beyond DFT methods, such as RPA, MP2 etc.
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 accurately on the plane wave grid adds potentially noise, but should not change the results (relative energies, forces etc.). The flag, however, needs to be set for optimized potential methods, which are supported by VASP but not documented yet.
Related Tags and Sections
LMAXFOCKAE, NMAXFOCKAE, QMAXFOCKAE