Optimizing Geometry AND Unitary cell

[jts2t... at gmail.com]

Hi,
You can try to use some scripts to control the change of the parameters, 
just as the basic example shown in the exercise in official website.
Hope helps.

在 2017年8月27日星期日 UTC+8上午5:38:44，Henrique Junior写道：
>
> Dear colleagues,
> I’m new to CP2K and I’m going to perform a geometric optimization in my 
> crystalline structure (to calculate vibrational frequencies, also using 
> CP2K). In my geometric optimization, I need to, also, optimize the size of 
> my unitary cell BUT I’d like to specify a range in which the cell is 
> allowed to expand (or contract, of course). Is this possible? Can someone 
> point me to any example?
>
> Thank you for any help.
>
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