[CP2K-user] crystal symmetry

Xiaoming Wang wxia... at gmail.com
Mon Feb 18 20:12:19 UTC 2019


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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