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

[Xiaoming Wang]

Dear Prof. Hutter,

Thanks.

Best,
Xiaoming

On Tuesday, February 19, 2019 at 3:08:37 AM UTC-5, Matthias Krack wrote:
>
> 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.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com <javascript:> <cp... at googlegroups.com 
> <javascript:>> *On Behalf Of *Xiaoming Wang
> *Sent:* Montag, 18. Februar 2019 21:12
> *To:* cp2k <cp... at googlegroups.com <javascript:>>
> *Subject:* [CP2K:11294] crystal symmetry
>
>  
>
> Hello,
>
>  
>
> 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.
>
>  
>
> Best,
>
> Xiaoming
>
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