LMAXFOCK= [integer]
Default: LMAXFOCK=4
VASP also reads the flag HFLMAX to be compatible to old releases.
LMAXFOCK sets the maximum angular quantum number
for the augmentation of charge densities
in Hartree-Fock type routines. This flag determines the treatment on the plane wave
grid only (pseudo orbitals). To compensate resulting errors, the contributions of
the one-center terms are evaluated for the pseudo orbitals also only up to
LMAXFOCK, whereas the one-center terms for the exact all-electron orbitals
are evaluated up to the maximum required
(twice the angular quantum number
of the partial wave with the highest
).
The default is LMAXFOCK=4, and it might be required to increase this parameter,
if the system contains f-electrons.
Since this increases the computational load considerably (factor 2),
it is recommended to perform tests, whether the results are already
reasonably converged using the default LMAXFOCK=4