To implement no symmetry use nosym=.true. at the $system On Thu, Jul 28, 2011 at 10:12 AM, Gabriele Sclauzero < gabriele.sclauzero at epfl.ch> wrote:
> > Il giorno 28/lug/2011, alle ore 01.55, Hongsheng Zhao ha scritto: > > Hi all, > > I've learned that when using the a large-cell ( i.e., a big box ) to > calculate the energy of isolated atom, it should be done without > symmetry. But I'm not sure what's the meaning of the "without > symmetry" here and how to ensure this when we using a a big box model > for this purpose. Any hints on this issue? > > > This is a FAQ on this forum: have you spent some time browsing the > archives? > > OK, I'll give you a hint: "nosym"... but use it with care! > > HTH > > GS > > > Regards > -- > Hongsheng Zhao <zhaohscas at yahoo.com.cn> > School of Physics and Electrical Information Science, > Ningxia University, Yinchuan 750021, China > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > * PH H2 462, Station 3, CH-1015 Lausanne* > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Phillip W. Otieno Nyawere, The Abdus Salam International Center for Theoretical Physics, Enrico Fermi Building Associate Office 18, Strada Costiera 11, 34014 Trieste, Italy Tel +393895378328, or +39 040 2240 567 pnyawere at gmail.com, pnyawere at ictp.it, <potieno at kabarak.ac.ke> God raises the meek from the ground and sits them with Kings. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110728/9c2a52e5/attachment.htm
