[Pw_forum] About el-ph coupling

Dai jdai3 at mail.ustc.edu.cn
Tue Nov 25 16:11:52 CET 2008

Dear Prof.  Isaev and all,
Thanks for reply. Do you konw any software packages that can deal with this kind of issue?


Best regards,
Jun Dai

 Jun Dai
 Ph.D. Candidate,
 Hefei National Laboratory For Physical Sciences at the Microscale,
 University of Science and Technology of China,
 Hefei, Anhui, 230026,
 People's Republic of China

发件人: Eyvaz Isaev 
发送时间: 2008-11-25  20:33:59 
收件人: PWSCF Forum 
主题: Re: [Pw_forum] About el-ph coupling 
--- On Tue, 11/25/08, Dai <jdai3 at mail.ustc.edu.cn> wrote:
> More simply, if I perform a
> phonon calculation using FM and AFM configurations, will
> there be any difference in the phonon spectrum and the
> coupling constant?
from phq_readin:
IF (elph.AND.lsda) CALL errore ('phq_readin', 'El-ph and spin not implemented', 1)
At least, for QE_4.0 and earlier versions.
As concerns an influence of different magnetic ordering (FM and AFM), yes, you can see the difference in the phonon spectrum. Of course, in this case you should use the same structure for both FM and AFM calculations, but introducing AFM ordering you reduce the symmetry. 

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

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