Thank you very much for your suggestions. Best sishes.
At 2013-05-21 20:42:04,"Ben Palmer" <benpalmer1983 at gmail.com> wrote: 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 ?????????????? _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130521/986e791b/attachment.html