[Pw_forum] coordination system for polarizations in matdyn.modes

Eyvaz Isaev eyvaz_isaev at yahoo.com
Tue Feb 10 13:13:44 CET 2009


Dear Huang,

> the polarizations (epsilon) of vibrating atoms is in the output file

This looks somewhat strange. I mean mixed "polarization and epsilon". 

> Is it Cartesian coordination(I guess so)? 

If you mean displacements in matdyn.modes, it is, you are right.

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, 2/10/09, lfhuang <lfhuang at theory.issp.ac.cn> wrote:

> From: lfhuang <lfhuang at theory.issp.ac.cn>
> Subject: [Pw_forum] coordination system for polarizations in matdyn.modes
> To: "pw_forum" <pw_forum at pwscf.org>
> Date: Tuesday, February 10, 2009, 8:43 AM
> Hello everyone:
>    Could anyone tell me what the coordination system for
> the polarizations (epsilon) of vibrating atoms is in the
> output 
> file matdyn.modes of matdyn.x? Is it Cartesian
> coordination(I guess so)? or lattice coordination?
>  
> I'd like to appreciate any help!
> 
> Best Wishes!
> 
> Yours Sincerely
> L.F.Huang
> ------
> ======================================================================
> L.F.Huang(黄良锋) 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)
> ======================================================================
> 
> 
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