[CP2K:347] Variable cell optimization

[Teodoro Laino]

Hi Rad,

just a follow up about this message.
Me and Paolo Raiteri implemented the cell optimization algorithm in  
cp2k both at 0K (optimizing the atomic positions) and at finite
temperature (averaging the stress tensor over an MD run). There are a  
couple of regtest added in Fist/regtest-12/argon* showing how to use
the cell optimization algorithm. At the moment the only scheme  
available is the CG with a 2PNT line search (quite efficient in the  
systems
I tested).
Comments and suggestion are, as usual, welcome.

Ciao
Teo

On 17 Oct 2007, at 21:51, Rad wrote:

>
> Hi everybody,
>
> Is it possible to do variable cell optimization using CP2K? Can
> somebody provide me with a sample input section for that?
>
> Thanks
>
> Rad
>
>
> >