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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110728/8474195c/attachment.htm
