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| {{TAGDEF|LMAXFOCKAE|[integer]|-1}}
| | #REDIRECT [[NMAXFOCKAE and LMAXFOCKAE]] |
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| Description: {{TAG|LMAXFOCKAE}} sets the maximum angular 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}}.
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| 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:
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| *Thomas-Fermi type screening ({{TAG|LTHOMAS}}=.TRUE.)
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| *[[GW|GW type calculations]]
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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.
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| == Related Tags and Sections ==
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| {{TAG|LMAXFOCKAE}}
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| ----
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| [[The_VASP_Manual|Contents]]
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| [[Category:INCAR]][[Category:Hybrids]]
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