|
|
| (26 intermediate revisions by 5 users not shown) |
| Line 1: |
Line 1: |
| {{TAGDEF|LMAXFOCKAE|[integer]|-1}}
| | #REDIRECT [[NMAXFOCKAE and LMAXFOCKAE]] |
| | |
| Description: {{TAG|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 {{TAG|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 {{TAG|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 ({{TAG|LTHOMAS}}=.TRUE.)
| |
| *[[GW|GW type calculations]]
| |
| | |
| In these cases, it is recommended to set {{TAG|LMAXFOCKAE}} to twice the maximum ''l'' quantum number found in the {{FILE|POTCAR}} file.
| |
| | |
| == Related Tags and Sections ==
| |
| {{TAG|LMAXFOCKAE}}
| |
| ----
| |
| [[The_VASP_Manual|Contents]]
| |
| | |
| [[Category:INCAR]][[Category:Hybrids]]
| |
