[Pw_forum] Vc-relax issue

[Elio Physics]

Thank you Professor Paolo


> From: paolo.giannozzi at uniud.it
> To: pw_forum at pwscf.org
> Date: Fri, 28 Mar 2014 10:29:53 +0100
> Subject: Re: [Pw_forum] Vc-relax issue
> 
> On Thu, 2014-03-27 at 22:05 +0300, Elio Physics wrote:
> 
> > I have done an scf calculation on a structure and obtained that the
> > pressure is -16Kbar. I tried to relax it using 'vc-relax' requiring
> > that the pressure be 0.0. I was able to get the new coordinates of the
> > atoms (lattice constant did not change!) and the pressure was -0.01
> > KB....However when I did an scf calculation again with the new
> > coordinates, I have noticed that the pressure was still -16Kbar. Why
> > is that happening and how can I circumvent this?
> 
> http://www.quantum-espresso.org/faq/self-consistency/#6.11
> 
> P.
> 
> -- 
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222 
> 
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