LMAXFOCK = integer (maximum L quantum number for charge augmentation in HF routines)default: LMAXFOCK=4
VASP also reads the flag HFLMAX to be compatible to old releases.
Maximum angular quantum number for the augmentation of charge densities
in Hartree-Fock type routines. This flags determines the treatment on the plane wave
grid only (pseudo wave functions). To compensate resulting errors, the contributions from
the one-center terms are evaluated for the pseudo wave functions also only up to
LMAXFOCK, whereas the one-center terms for the exact all-electron wave functions
are evaluated up to the maximum required
(twice the angular quantum number
of the partial wave with the highest
).
The default is 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.