[CP2K-user] [CP2K:12477] space group

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

Hi

point group / space group constraints are not possible.

regards

Juerg Hutter
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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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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Pierre-André Cazade" 
Sent by: cp... at googlegroups.com
Date: 11/07/2019 05:35PM
Subject: [CP2K:12477] space group

Dear users,

Is there a way to conserve/constraint the space group of crystal when performing a CELL_OPT in the same way we can constraint the lattice system with the keywords KEEP_SYMMETRY  and KEEP_ANGLES?

Many thanks,
Pierre  
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