[CP2K:8513] State of k-Point Implementation

M. Brehm brehmin... at googlemail.com
Mon Jan 2 14:18:18 CET 2017


Thanks a lot, I was missing this faq entry. Then it seems that all features 
that I am interested in are functional (forces / stress of GGA GPW), which 
is good.

The use of symmetry to reduce the number of k points was already 
implemented at an earlier time, but it seems this was removed from the code 
later on. Are there any plans to re-implement this feature?

And are there plans to allow at least "EXTRAPOLATION   USE_PREV_P" together 
with k points? The "USE_GUESS" in every step is really slow unfortunately 
(for AIMD / CELL_OPT)...

Best regards,
Martin
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