Annealing with NPT_F

Axel akoh... at gmail.com
Thu Dec 6 23:33:23 CET 2007



On Dec 6, 3:28 pm, Rad <rad.... at arl.army.mil> wrote:
> Hi,
>
> I am sorry, I forgot to mention that I am performing DFT QS
> calculations. Please confirm that stress tensor is working for QS (I
> already performed several stress calculations for a different project
> and in the process of summarizing the results).
>
> Let me think over Axel's suggestions. Fitting into EOS - how standard
> is the procedure. I have seen on paper by an experimental person
> (Vinet equation)  and I would like to know the standard way of doing
> it.

rad,
EOS fits _are_ the standard procedure and variable
cell dynamics the exception. as already mentioned, you
mostly need variable cell if your system undergoes large
re-organizations or you distort it and so on.
for some background have a look at the related lectures at:
http://www.vlab.msi.umn.edu/events/lecture.shtml

cheers,
   axel.
>
> Teo - testing is not a problem, I can do that extensively in our
> side .
>
> On Dec 6, 11:27 am, Teodoro Laino <teodor... at gmail.com> wrote:
>
> > Let me clarify this point. At the mometn the stress tensor is
> > debugged and works for FIST and GPW.
>
> > GAPW, QMMM, SE, KG:  not working (i.e. the stress tensor gives wrong
> > numbers)
>
> > In principle DFTB should work but as Juerg said right now it should
> > be tested.
>
> > Teo
>
> > On 6 Dec 2007, at 17:22, Axel wrote:
>
> > > you want to use. last time i checked, not all did support
> > > computation of the stress tensor and thus NPT would not work.- Hide quoted text -
>
> > - Show quoted text -


More information about the CP2K-user mailing list