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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140328/9bc01e6e/attachment.html
