[Pw_forum] Problems with vc-relaxed calculation

[WANG Wei]

Thank you, Prof. Giannozzi.  :)

On 2 July 2011 01:58, Paolo Giannozzi <giannozz at democritos.it> wrote:

>
> On Jul 1, 2011, at 18:37 , WANG Wei wrote:
>
> >  Why are the total energy and press of the final step of vc-relax
> > calculation different from those of the scf calculation using the
> > same structure?
>
> this question has been asked 10^8 times. Either it is not the same
> structrure,
> or if it is the same, the plane wave basis set is not the same, for
> reasons that
> have been explained 10^8 times
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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