[Pw_forum] Vibration Spectrum from QE

[Eyvaz Isaev]

Please have a look at example06 in /examples.
Of course, you should use a supercell, calculate
phonons and then projected phonon dos. 
If you mean to calculate vibrations of selected atoms
I think you can try "nat_todo" keyword for phonons,
but 
not sure it will work in your particular case, as this
keyword has been used for a special structure
(fulleren, if I remember correctly from Paolo's
reply).

By the way, in this way you will never be sure whether
a structure you consider is dynamically stable as you
do not have a complete picture for pohonon
dispersions. 

Bests,
Eyvaz.

--- Clark Lee <jibiaoli at gmail.com> wrote:

> Hi all,
> I am eager to know detailed steps to calculate
> vibration
> spectrum,particularlly, those of supported
> molecules, from QE.
> Has methods of calculating  vibration spectrum
> implemented in QE? How?
> 
> -- 
> Yours sincerely,
> 
> Jibiao Li
> 
> State Key Lab of Corrosion and Protection (SKLCP)
> Institute of Metal Research (IMR)
> Chinese Academy of Sciences (CAS), China
> Email: jibiaoli at gmail.com
> > _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


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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