LMAXFOCK: Difference between revisions
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{{TAGDEF| | {{TAGDEF|LMAXFOCK|[integer]|4}} | ||
Description: {{TAG|LMAXFOCK}} sets the maximum angular momentum quantum number ''l'' for the augmentation of charge densities in Hartree-Fock type routines. | Description: {{TAG|LMAXFOCK}} sets the maximum angular momentum quantum number ''l'' for the augmentation of charge densities in Hartree-Fock type routines. | ||
Revision as of 20:59, 1 February 2011
LMAXFOCK = [integer]
Default: LMAXFOCK = 4
Description: LMAXFOCK sets the maximum angular momentum quantum number l for the augmentation of charge densities in Hartree-Fock type routines.
This flags determines the treatment on the plane wave grid only (pseudo orbitals). To compensate resulting errors, the contributions from the one-center terms are evaluated for the pseudo orbitals also only up to l=LMAXFOCK, whereas the one-center terms for the exact all-electron orbitals are evaluated up to the maximum required l (twice the angular quantum number of the partial wave with the highest l). The default is LMAXFOCK=4, and it might be required to increase this parameter, if the system contains f-electrons. Since this increases the computational load considerably (factor 2), it is recommended to perform tests, whether the results are already reasonably converged using the default LMAXFOCK=4.
To be compatible w.r.t. old releases, VASP also reads the flag HFLMAX to the same effect as LMAXFOCK.