LMAXFOCKAE: Difference between revisions
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{{TAGDEF|LMAXFOCKAE|[integer]|-1}} | {{TAGDEF|LMAXFOCKAE|[integer]|-1}} | ||
Description: {{TAG|LMAXFOCKAE}} sets the maximum angular quantum number ''l'' for the "accurate" augmentation of charge densities in Hartree-Fock type routines. | Description: {{TAG|LMAXFOCKAE}} sets the maximum angular momentum quantum number ''l'' for the "accurate" augmentation of charge densities in Hartree-Fock type routines. | ||
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Usually VASP restores only the ''moments'' of the all-electron charge density on the plane wave grid (see previous flag) up to a certain ''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 {{TAG|LMAXFOCKAE}}. | Usually VASP restores only the ''moments'' of the all-electron charge density on the plane wave grid (see previous flag) up to a certain ''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 {{TAG|LMAXFOCKAE}}. | ||
Revision as of 00:06, 2 February 2011
LMAXFOCKAE = [integer]
Default: LMAXFOCKAE = -1
Description: LMAXFOCKAE sets the maximum angular momentum 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 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:
- Thomas-Fermi type screening (LTHOMAS=.TRUE.)
- GW type calculations
In these cases, it is recommended to set LMAXFOCKAE to twice the maximum l quantum number found in the POTCAR file.