The ABINIT Users Mailing List ( CLOSED )

["Kwan-Woo Lee" <kwlee@ucdavis.edu>]

Dear Horacio W. Leite Alves

At first, I am sorry for bothering you.
I remember your last help.

Of the my last question,  I still have a problem.
I cannot find an appropriate grid of hcp-structure.
Could you give me your input file Of IFC with hcp-structure?
I am so sorry for that.

I have one more question.
In the process of response function (phonon frequency with electric field 
perturbation at Gamma point), only if "rfdir2"(in ddk perturbation) is 
used as 1 1 1 for hcp-structure, abinit program works. But I do not know 
why the program is not working if it is used as 1 0 0.
If you know the reason, please let me know it.

I am looking forward with your response.
Thank you for you kindness.

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