[QE-users] discontinuities in phonon band and 2D phonon bandstructure

[Lorenzo Paulatto]

Hello,

that is the non-analytical contribution to the LO-TO split. You have to 
keep in mind that Gamma is actually infinity, and you can go to infinity 
in many different ways. The theory is in X. Gonze, J.-C. Charlier, D.C. 
Allan, and M.P. Teter Phys. Rev. B 50, 13035 (1994)


kind regards


On 13/06/2024 21:57, Karkee, Rijan via users wrote:
> Dear QE users,
>
> I am seeing discontinuity in phonon bandstructure at Gamma. Is there a 
> way to get rid of this or is this trying to tell something?
>
> Also, like for electronic band calculation in pw.x  (using crystal_c 
> or tpiba_c) is there a way to have 2D plot of phonon dispersion?
>
> Thanks for your suggestions.
>
>
> Best
> Rijan
>
> LANL
>
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Dr. Lorenzo Paulatto
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