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LMAXFOCK (or old HFLMAXF )

LMAXFOCK= [integer]

Default: LMAXFOCK=4

VASP also reads the flag HFLMAX to be compatible to old releases.

LMAXFOCK sets the maximum angular quantum number $ l$ 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 $ l=$LMAXFOCK, whereas the one-center terms for the exact all-electron orbitals are evaluated up to the maximum required $ l$ (twice the angular quantum number of the partial wave with the highest $ l$). 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



N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at