QMAXFOCKAE: Difference between revisions
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{{TAGDEF|QMAXFOCKAE|[real array] }} | {{TAGDEF|QMAXFOCKAE|[real array] }} | ||
Description: The parameter {{TAG|QMAXFOCKAE}} controls at which wave vectors an accurate | Description: The parameter {{TAG|QMAXFOCKAE}} controls at which wave vectors the local augmentation | ||
charge augmentation | charges are fitted to obtain an accurate charge augmentation on the plane wave grid. | ||
---- | ---- | ||
Revision as of 15:26, 14 March 2017
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.