[CP2K:9218] hybrid functional and symmetry with k-point

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Jul 14 06:55:42 UTC 2017


both of these options are still not implemented in CP2K.
Symmetry reduction of k-points might be available soon.
HFX for k-point is planned but nobody is working on it right now.


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: wei... at gmail.com
Sent by: cp... at googlegroups.com
Date: 07/14/2017 04:32AM
Subject: [CP2K:9218] hybrid functional and symmetry with k-point

Dear CP2K developers,
May I ask if doing hybrid functional calculations with k-point has been implemented in the latest trunk of CP2K? 
There was a post in this forum in 2015 asking this question (https://groups.google.com/forum/#!topic/cp2k/2XxNUt8tML8) and Professor Hutter answer at that time it was not yet implemented. How about now?
Also, according to this FAQ item https://www.cp2k.org/faq:kpoints, reduction of k-points using symmetry is not supported. Is there any development on that planned?


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