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LMAXFOCKAE

LMAXFOCKAE= [integer] (maximum L quantum number for accurate charge augmentation in Hartree-Fock routines)

Default: LMAXFOCKAE=-1

LMAXFOCKAE sets the maximum angular quantum number $ l$ for the ``accurate'' augmentation of charge densities in Hartree-Fock type routines. Usually VASP restores only the moments of the all-electron charge density on the plane wave grid (see previous flag) up to a certain radial $ l$ quantum number. It is, however, also possible to restore the shape of the charge density accurately on the plane wave grid, using the flag LMAXFOCKAE.

This flag usually hardly changes the total energy or one-electron states, since the one-center-terms are calculated exactly for most Hamiltonians (the one-center-terms are defined as the difference between the pseudized one-center-terms and the all-electron one-center-terms). However for the following type of Hamiltonians, one-center-terms are currently not implemented, or only approximately implemented.

In these cases, it is recommended to set LMAXFOCKAE to twice the maximum radial quantum number $ l$ found in the POTCAR file. (for GW and RPA type calculations the default is LMAXFOCKAE= 4, see Sec. 6.73.2).


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Next: HFSCREEN and LTHOMAS Up: Hartree-Fock (HF) type and Previous: LMAXFOCK (or old HFLMAXF   Contents   Index
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at