[CP2K-user] [CP2K:11294] crystal symmetry

Krack Matthias (PSI) matthia... at psi.ch
Tue Feb 19 08:08:22 UTC 2019

Hi Xiaoming

CP2K does not allow currently keeping a certain crystal symmetry with respect to the atomic positions in the cell during a GEO_OPT or CELL_OPT run. You can only keep a certain cell shape during a cell optimisation.



From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Xiaoming Wang
Sent: Montag, 18. Februar 2019 21:12
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:11294] crystal symmetry


Is it possible to constrain the crystal symmetry during GEO_OPT?
Should the relaxation be constrained by the group symmetry?
I'm relaxing the excited state structure of bulk crystals using ROKS.
But I obtained many stable states within the bandgap. I guess the
relaxation should conserve the group symmetry of the crystal and some
of the relaxed states should be abandoned due to symmetry reason.

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