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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.<br>
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cite="mid:41f73c9a.b845.13ec715ee06.Coremail.18733462676@163.com"
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<div style="line-height: 1.7; color: rgb(0, 0, 0); font-size:
14px; font-family: arial;">Can you help me? Thank you very much
!<br>
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在 2013-05-21 16:54:34，"Paolo Giannozzi" <a class="moz-txt-link-rfc2396E" href="mailto:paolo.giannozzi@uniud.it"><paolo.giannozzi@uniud.it></a> 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" <a class="moz-txt-link-rfc2396E" href="mailto:18733462676@163.com"><18733462676@163.com></a> 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.
>>
>>
>> 来自网易手机号码邮箱了解更多
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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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