thanks for replies. The difference of omega at gamma point is caused by accuracy and "band folding", I think. Because when I tried to calculated the whole dispersion curve, the dispersion curve is almost same for fcc and sc?though there is "band folding" for sc structure.
---------------------------------------------------------- Jingjie Zhang Graduate student at University of Virginia email: jz9wp at virginia.edu On Sun, Oct 21, 2012 at 6:00 AM, <pw_forum-request at pwscf.org> wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: IFCs and Difference between unit cell and supercell > (karan deep) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 20 Oct 2012 23:33:59 +0530 > From: karan deep <karandeepster at gmail.com> > Subject: Re: [Pw_forum] IFCs and Difference between unit cell and > supercell > To: pw_forum at pwscf.org > Message-ID: > <CA+PV1XDk+0xVYqB_qVMihY81m_i+T44fQM4bdNBxG0FFCa4= > OQ at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > thanks for replies > > > 510.2 cm-1 > >this is the optical mode. All other zone-center modes of the sc lattice > >do not correspond to zone-center modes of the fcc lattice. > > could u please provide any information regarding method > on how to find out zone-center modes calculated from *any > supercell* that actually belongs zone-center modes of primitive unit > cell. > > > > Karandeep > Research Scholar > Physics Department, > IIT, Delhi > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20121020/10c48f67/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 64, Issue 53 > **************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121021/4b6908d1/attachment.html
