State of k-Point Implementation

M. Brehm brehmin... at googlemail.com
Mon Jan 2 12:17:14 CET 2017


Dear Community,

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)?

Best regards,
Martin
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