LMAXFOCKAE: Difference between revisions
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In these cases, it is recommended to set {{TAG|LMAXFOCKAE}} to twice the maximum ''l'' quantum number found in the {{FILE|POTCAR}} file. | In these cases, it is recommended to set {{TAG|LMAXFOCKAE}} to twice the maximum ''l'' quantum number found in the {{FILE|POTCAR}} file. | ||
For GW calculations involving transition metals {{TAG|LMAXFOCKAE}} = 4 is recommended. For GW calculations involving transitions metals and/or first row elements {{TAG|LMAXFOCKAE}} = 2 is recommended. | For GW calculations involving transition metals {{TAG|LMAXFOCKAE}} = 4 is recommended. For GW calculations involving transitions metals and/or first row elements {{TAG|LMAXFOCKAE}} = 2 is recommended. | ||
Revision as of 10:51, 7 March 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 LMAXFOCK) 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.
For GW calculations involving transition metals LMAXFOCKAE = 4 is recommended. For GW calculations involving transitions metals and/or first row elements LMAXFOCKAE = 2 is recommended.