I think you have to relax the crystal before the phonon calculation. You can relax them in quantum espresso so I don't think you'd need to use CASTEP or another code, you can do it with PWscf.
> Can you help me? Thank you very much ! > > > > > > ?? 2013-05-21 16:54:34??"Paolo Giannozzi"<paolo.giannozzi at uniud.it> ?????? > >On Tue, 2013-05-21 at 10:29 +0800, ?????? wrote: > > > >> Why no answers?? > > > >maybe because your questions are either too generic or too confused > >or written in too bad English? and nobody has time to waste answering > >ill-posed questions? > > > >P. > > > >> At 2013-05-18 22:04:41,"??????"<18733462676 at 163.com> wrote: > >> Dear all, > >> When I calculate the phonon band,there are some > >> questions ,I want some help fro yours, > >> The questions are followed as bellow, > >> 1,Before the phonon calculation , must the lattice > >> parameters be relaxed ? Can I use the crystal parameters > >> fully relaxed by other software,e.g ,CASTEP code? or the > >> lattice parameter of experimental? > >> 2.I want to know whether the frequency at gamma is hard to > >> calculate to be preferable(ideal)? > >> 3.What are the common questions about phonon band calculation? > >> Finally,I am looking forward to the calculational experience > >> from you to get the ideal phonon band plot.e,g,the setting of > >> parameter in code, > >> Thank you very much , > >> best wishes. > >> > >> > >> ???????????????????????????? > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > > >-- > > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > >_______________________________________________ > >Pw_forum mailing list > >Pw_forum at pwscf.org > >http://pwscf.org/mailman/listinfo/pw_forum > > > ???????????????????????????? <http://shouji.163.com> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/dda1dd3e/attachment.html
