[Pw_forum] the problem about phonon band calculation

[李晓川]

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 !






在 2013-05-21 16:54:34，"Paolo Giannozzi" <paolo.giannozzi at uniud.it> 写道：
>On Tue, 2013-05-21 at 10:29 +0800, 李晓川 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,"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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>-- 
> 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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