[CP2K:10373] doubt regarding cell and geometry optimization

[Amartya Prusty]

Hey,

By cell parameters, I meant the lattice parameters a , b, c and angles. 
Initializing RUN_TYPE as CELL_OPT, can I do geometry and cell optimization 
simultaneously ? 

Amartya

On Tuesday, June 5, 2018 at 9:11:40 PM UTC+5:30, Matthias Krack wrote:
>
> Hi
>
>  
>
> You have to select CELL_OPT instead of GEO_OPT as RUN_TYPE, if you want to 
> perform a cell optimization (though I do not understand what you mean with 
> “cell parameters of a molecule”).
>
> Further hint: 1.0E-7 is too large as EPS_DEFAULT. I suggest 1.0E-12.
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com <javascript:> [mailto:
> cp... at googlegroups.com <javascript:>] *On Behalf Of *Amartya Prusty
> *Sent:* 05 June 2018 13:22
> *To:* cp2k
> *Subject:* [CP2K:10373] doubt regarding cell and geometry optimization
>
>  
>
> Hi all,
>
> I am new to cp2k and have been trying to simultaneously optimize geometry 
> as well as cell parameters of the molecule. I found the output geometry 
> coordinates but not the optimized cell parameters. Can anyone tell me where 
> I can find it or is something wrong with my code ?
>
>  
>
> Thank you !
>
>  
>
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