LFOCKAEDFT
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