QMAXFOCKAE: Difference between revisions
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Revision as of 11:16, 7 March 2019
QMAXFOCKAE = [real array]
Description: The parameter QMAXFOCKAE controls at which wave vectors the local augmentation charges are fitted to obtain an accurate charge augmentation on the plane wave grid.
We do not recommend to set these flags manually, except after careful inspection of the vasp code (fast_aug.F). The default values are 6.0 Å-1 if NMAXFOCKAE=1 (corresponding to 140 eV), and 5.0 and 10 Å-1 (corresponding to 95 eV and 380 eV) for NMAXFOCKAE=2.
Related Tags and Sections
NMAXFOCKAE, LMAXFOCKAE, LFOCKAEDFT