[Pw_forum] the problem about phonon band calculation

[李晓川]

Why no answers??

At 2013-05-18 22:04:41,"李晓川" <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.
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