Annealing with NPT_F

Rad rad.... at arl.army.mil
Thu Dec 6 21:28:12 CET 2007


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.

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 -


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