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