[Pw_forum] error in vc-md at 700K, 72GPa calculations

[WANG Wei]

Prof. Giannozzi,

It should be press=720     ! 72GPa.
By the way, what are the values of ave,  avec,  e,  eal,   p,   tv files in
the vc-md calculations.

Sincerely yours,
WANG



On 30 June 2011 23:19, Paolo Giannozzi <giannozz at democritos.it> wrote:

>
> On Jun 30, 2011, at 14:08 , WANG Wei wrote:
>
> >    press = 72000000.0D0,    ! 72GPa
>
> really?
>
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110630/abc80aae/attachment.html>