<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial"><br>Thank you very much for your suggestions.<div>Best sishes.<br><br><br><br><div></div><div id="divNeteaseMailCard"></div><br>At 2013-05-21 20:42:04,"Ben Palmer" <benpalmer1983@gmail.com> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
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>
<br>
<br>
<br>
<blockquote cite="mid:41f73c9a.b845.13ec715ee06.Coremail.18733462676@163.com" type="cite">
<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>
<br>
<br>
<br>
<br>
<br>
<pre>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
>> _______________________________________________
>> Pw_forum mailing list
>> <a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
>> <a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a>
>
>--
> 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
><a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
><a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a>
</pre>
</div>
<br>
<br>
<span title="neteasefooter"><span id="netease_mail_footer">
<div id="netease_mail_footer">
<div style="border-top: 1px solid rgb(204, 204, 204);
padding: 10px 5px; font-size: 12px; color: rgb(102, 102,
102); line-height: 22px;">来自网易手机号码邮箱<a moz-do-not-send="true" id="mobile_set" sys="1" log="1" logid="free_sms_20120504" href="http://shouji.163.com" target="_blank" style="color: rgb(0, 0, 255);">了解更多</a></div>
</div>
</span></span>
<pre wrap=""><fieldset class="mimeAttachmentHeader"></fieldset>
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
</blockquote></div></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"><div id="netease_mail_footer"><div style="border-top:#CCCCCC 1px solid;padding:10px 5px;font-size:12px;color:#666;line-height:22px">来自网易手机号码邮箱<a id="mobile_set" sys="1" log=1 logid="free_sms_20120504" href="http://shouji.163.com" target="_blank" style="color:#0000FF">了解更多</a></div></div>
</span></span>