[Pw_forum] Raman and IR spectra

[Masood Yousaf]

Dear Gul,

In addition to that, you need to choose normconservative LDA type
pesudopostentials. Moreover, QE doesn't support Raman and IR with LDA+U.

Best Wishes

Masood Yousaf

Postdoctoral researcher

Ulsan National Institute of Science and Technology, Korea


<%2B82-10-4452-0850>

On Thu, Oct 29, 2015 at 12:34 AM, xirainbow <nkxirainbow at gmail.com> wrote:

> IR and Raman calculation in QE is based on perturbation.
> Unfortunately, metal can not be treated by perturbation theory.
>
> On 10/27/15, Gul Rahman <gulrahman at qau.edu.pk> wrote:
> > Dear All,
> > Is it possible to calculate the Raman and IR spectra of metallic clusters
> > with QE. I heard it is possible to calculate it for semiconductors, but
> not
> > for metallic.
> > Why QE is not able to calculate IR and Raman spectra of a metallic
> system.
> > Thanks,
> > Gul
> >
> >
> > --
> >
> >
> > Dr. Gul Rahman
> > Assistant Professor,
> > Department of Physics,
> > Quaid-i-Azam University,
> > Islamabad, Pakistan
> > http://www.qau.edu.pk/profile.php?id=818020
> >
>
>
> --
> ____________________________________
> Hui Wang
> School of physics, Henan University of Science and Technology, Henan, China
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-- 

Best Wishes

Masood Yousaf

Postdoctoral researcher

Ulsan National Institute of Science and Technology, Korea

Cell.: +82-010-3320-1984 <%2B82-10-4452-0850>
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