[CP2K:8514] State of k-Point Implementation

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Jan 3 08:53:30 UTC 2017


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.


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

-----"'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?


You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at https://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.

More information about the CP2K-user mailing list