[Pw_forum] Geometry_Optimization

[Mofrad, Amir Mehdi (MU-Student)]

Oh, totally missed that! Thank you.


Amir M. Mofrad

University of Missouri


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From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Friday, December 18, 2015 12:08 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Geometry_Optimization



On Fri, Dec 18, 2015 at 5:41 PM, Mofrad, Amir Mehdi (MU-Student) <amzf5 at mail.missouri.edu<mailto:amzf5 at mail.missouri.edu>> wrote:

2. The positions of the sodium atoms are not provided at the end of my geometry optimization.

this should suggest something, doesn't it? (hint: count the atoms, compare with the supplied number of atoms "nat")

P.

--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216<tel:%2B39-0432-558216>, fax +39-0432-558222<tel:%2B39-0432-558222>
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