State of k-Point Implementation
brehmin... at googlemail.com
Mon Jan 2 12:17:14 CET 2017
I just wanted to ask about the current state of the k point code in CP2k.
Energy, forces and stress with k points are now implemented since over a
year, but I heard some rumours that parts of the code might not be working
as expected. Are the GGA GPW k point forces / stress tensors from the
current trunk reliable? Are there some special settings one should apply
(e.g., full k point grid instead of reduced grid)?
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