Variable cell optimization

[Rad]

Teo,

Couple of feedback: the volume is printed in Angstrom in some places
and bohr in other places. Is it possible to sick to one unit (just
bohr) so that post processing scripts people set up can stay as they
are?

The output produces a bunch of restart files for wavefunction and
Restart*restart. (this is for the case of GEO_OPT option). When I
restart the calculation which one I should use?

As usual convergence is always a tricky one. I am trying small systems
and having issues with pressure fluctuating wildly, starting with few
bars and reaching 50 kbars withing few steps. I will do few more runs
(QS, GPW) and get back to you on this. The second item is the one I
need a response before restarting my calculations.

Thanks a lot for this most anticipated module for our team.

Rad

On Mar 25, 9:03 am, Rad <rad.... at arl.army.mil> wrote:
> 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 -- Hide quoted text -
>
> - Show quoted text -