Variable cell optimization

[Rad]

Thanks Teo,

I just got back from my vacation and it is a great news. I will get to
it immediately as I am working on several systems for which this
method would be ideal.


Rad

On Mar 20, 8:50 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> 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- Hide quoted text -
>
> - Show quoted text -