Annealing with NPT_F

Rad rad.... at arl.army.mil
Thu Dec 6 22:52:52 CET 2007


Thanks everybody for all the suggestions.

I am good then as I am using default GPW for which stress tensor works
properly.

Our original motivation was to find a way to do variable cell
optimization using a simulated annealing techinque on NPT_F.
Our understanding is, annealing pulls energy from the particles-NHC
system freezing them, the barostat-NHC system is currently
unaffected.

If the annealing is extended (we will help testing it), is this a
viable way of doing variable-cell optimization? How far are you in
implemnting the actual cell optimization module?

Rad


On Dec 6, 3:35 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Hi Rad,
> Please check the message I sent a couple of hours ago.
> QS does not identify a unique method.
> It works for QS-GPW but does not work for QS-GAPW (pls check the  
> settings of the keyword QS%METHOD).
>
> teo
>
> On 6 Dec 2007, at 21:28, Rad wrote:
>
>
>
> > I am sorry, I forgot to mention that I am performing DFT QS
> > calculations. Please confirm that stress tensor is working for QS- Hide quoted text -
>
> - Show quoted text -


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