[Pw_forum] some trouble in Phonon dispersion calculation

[Xiaodong]

Dear Prof. Eyvaz Isaev and Liangfeng
   
	I have handled this trouble about phonon dispersion. The reason is from K-piont. In the phonon dispersion calculation, high symmetry k-piont (q-vector) should be chosen and determined. However, for phonon density calculation, in general, there are only common k-piont (nk1,nk2,nk3). This is my fault. Thank you very much for your answer and response. Great!
Best
Xiaodong
Cornell University
http://www.chem.cornell.edu/rh34/


======= 2008-09-24 08:35:00 =======


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>
>Message: 1
>Date: Tue, 23 Sep 2008 17:22:16 +0800
>From: " lfhuang " <lfhuang at theory.issp.ac.cn>
>Subject: Re: [Pw_forum] some trouble in Phonon dispersion calculation
>To: " pw_forum " <pw_forum at pwscf.org>
>Message-ID: <20080923092216.19381.qmail at ms.hfcas.ac.cn>
>Content-Type: text/plain; charset="utf-8"
>
>Dear Xiaodong:
>    Could you have paid attention to the coordinations that were chosen by you and the code? Maybe they are different(x-y coordination or reciprocal lattice vector coordination). If you haven't, you can transform between 
>them with the transformation matrix that can be found in the pw.x output file.
>Best Wishes!
>                                                                Yours Sincerely 
>                                                                    L.F.Huang
>======================================================================
>L.F.Huang(???) lfhuang at theory.issp.ac.cn
>======================================================================
>Add: Research Laboratory for Computational Materials Sciences,
>Instutue of Solid State Physics,the Chinese Academy of Sciences,
>P.O.Box 1129, Hefei 230031, P.R.China
>Tel: 86-551-5591464-328(office)
>Fax: 86-551-5591434
>Web: http://theory.issp.ac.cn (website of our theory group)
>http://www.issp.ac.cn    (website of our institute)
>======================================================================
>
>> From: "Wenxiaodong" 
>> Subject: [Pw_forum] some trouble in Phonon dispersion calculation
>> To: "pw_forum" 
>> Message-ID: 
>> Content-Type: text/plain;	charset="gb2312"
>> 
>> Dear everybody
>>   Recently, I did a phonon dispersion calculation using PWscf. However, I can not obtain smooth phonon dispersion. That is to say, the phonon dispersion looks like zigzag shape. For making sure, I tried to use the example 07 (in PWscf), while there are same phenomena for phonon dispersion. By the way, I used the plotband.x to handle data.
>>   If you have some experience about this, could you tell me the reasons? I will very very appreciate you!
>> Best
>> Xiaodong
>
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>Message: 2
>Date: Tue, 23 Sep 2008 04:49:37 -0700 (PDT)
>From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
>Subject: Re: [Pw_forum] some trouble in Phonon dispersion calculation
>To: PWSCF Forum <pw_forum at pwscf.org>
>Message-ID: <7392.1113.qm at web65702.mail.ac4.yahoo.com>
>Content-Type: text/plain; charset=us-ascii
>
>Dear Xiaodong,
>
>Can you please submit the script you used and figure you obtained? If you submit frequency file it will be much easier to fix the problem.
>
>Please also provide your affiliation.
>
>Bests,
>Eyvaz.
>
>-------------------------------------------------------------------
>Prof. Eyvaz Isaev, 
>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
>Condensed Matter Theory Group, Uppsala University, Sweden 
>Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>--- On Tue, 9/23/08, Wenxiaodong <wenchenai at tom.com> wrote:
>
>> From: Wenxiaodong <wenchenai at tom.com>
>> Subject: [Pw_forum] some trouble in Phonon dispersion calculation
>> To: "pw_forum" <pw_forum at pwscf.org>
>> Date: Tuesday, September 23, 2008, 8:01 AM
>> Dear everybody
>>   Recently, I did a phonon dispersion calculation using
>> PWscf. However, I can not obtain smooth phonon dispersion.
>> That is to say, the phonon dispersion looks like zigzag
>> shape. For making sure, I tried to use the example 07 (in
>> PWscf), while there are same phenomena for phonon
>> dispersion. By the way, I used the plotband.x to handle
>> data.
>>   If you have some experience about this, could you tell me
>> the reasons? I will very very appreciate you!
>> Best
>> Xiaodong
>> 
>> 
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>      
>
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