[CP2K:8514] State of k-Point Implementation

[hut... at chem.uzh.ch]

Hi

Unfortunately, the original implementation of the symmetrization was wrong.
We had to disable it. It is planned to implement this again.
Hopefully in the not too distant future.

regards

Juerg
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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
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-----"'M. Brehm' via cp2k" <cp... at googlegroups.com> wrote: -----To: cp2k <cp... at googlegroups.com>
From: "'M. Brehm' via cp2k" <cp... at googlegroups.com>
Date: 01/02/2017 02:12PM
Subject: Re: [CP2K:8514] State of k-Point Implementation

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?




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