[Pw_forum] about the phonon density of states projected onto atom in BZ.

[Tian Lan]

You need to incorporate the scf calculation with the linear response theory
implemented in QE, specifically, I think you have to use the Phon after
Scf, there are bunches of examples in QE document. For projected DOS, I
think it is a little more complicated. The quasiharmonic approximation
package is needed to analyze the weights of atoms in each mode, and I
remember this package is not 100% correct, for many symmetries, the
normalization is incorrect so you have to renormalize the result. I think
this should be the correct path for you to get the answer, and you can
definitely find examples in documentary.

Good luck,
Tian

On Sat, Dec 1, 2012 at 12:14 PM, Y. L. Li <ylli at theory.issp.ac.cn> wrote:

> **
> Dear all,
>
> I read a PRB (PHYSICAL REVIEW B 86, 174304 (2012)) paper about topological
> insulator. It discussed phonon property using QE code. There are two
> figures in this paper, that is Figure 7 and Figure 10(Contour plots of the
> phonon density of states projected onto the layers in BZ). It is similar as
> electronic fat energy band.
>
> I do not know how to plot this type of figure, do you talk about it?
>
> Thanks a lot.
>
> Yanling Li
>
> Institute of solid state physics, China.
>
>
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-- 
Lan, Tian
Ph.D. Candidate, Department of Applied Physics and Materials Science
California Institute of Technology,
Caltech M/C 138-78, Pasadena, CA, 91125
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