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Re: [abinit-forum] IFC code and the phonon fequency of a material with hcp-structure?


Chronological Thread 
  • From: "Kwan-Woo Lee" <kwlee@ucdavis.edu>
  • To: Horacio W L Alves <hwlalves@funrei.br>, forum@abinit.org
  • Subject: Re: [abinit-forum] IFC code and the phonon fequency of a material with hcp-structure?
  • Date: Tue, 17 Sep 2002 21:33:37 -0700 (PDT)


Dear Horacio W. Leite Alves,

I very appreciate for your helpful information.

Thank you,

Kwan-Woo Lee

> Dear Kwan-Woo Lee,
>
> You did understanding almost correct. The recipe you have mentioned on
your
> e-mail works well in cubic structures.
> I did the same question one or two months ago and Xavier gave a "light"
to
> this kind of calculation.
> i) You only need the gamma-point DDB calculation;
> ii) In the ifc input file, change the line corresponding to "brav" input
to
> 1(it holds for lower symmetries in this case, and not only for cubic
systems);
>
> iii) Change the grid to the corresponding one of HCP structure(for the
> dispersion);
> iv) Run the ifc code and finally get the phonon dispersion - it works
well -
> it is all you need in your case
>
> Good continuation,
>
> Horacio W. Leite Alves



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