[Pw_forum] the problem about phonon band calculation

[Ben Palmer]

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 !
>
>
>
>
>
> ÔÚ 2013-05-21 16:54:34£¬"Paolo Giannozzi"<paolo.giannozzi at uniud.it>  дµÀ£º
> >On Tue, 2013-05-21 at 10:29 +0800, ÀîÏþ´¨ 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,"ÀîÏþ´¨"<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.
> >>
> >>
> >>  À´×ÔÍøÒ×ÊÖ»úºÅÂëÓÊÏäÁ˽â¸ü¶à
> >>  _______________________________________________
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> >
> >-- 
> >  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> >  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >  Phone +39-0432-558216, fax +39-0432-558222
> >
> >_______________________________________________
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>
>
> À´×ÔÍøÒ×ÊÖ»úºÅÂëÓÊÏäÁ˽â¸ü¶à <http://shouji.163.com>
>
>
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