[QE-users] Wrong phonon dispersion (Au) along X-K direction

[Md. Jahid Hasan Sagor]

Hi Professor,

Thank you for your reply. I followed your suggested path and it works now.

Best
Hasan



On Thu, Oct 31, 2024 at 5:40 AM Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
wrote:

> Errata, I put K in the wrong place:
>
> 0.0000000000    0.0000000000    0.0000000000 Γ
> 1.0000000000    0.0000000000    0.0000000000 X
> 1.0000000000    1.0000000000    0.0000000000 X
>   -- k is somewhere here --
> 0.0000000000    0.0000000000    0.0000000000 Γ
> 0.5000000000    0.5000000000    0.5000000000 L
>
>
>
> (again in units of 2pi/alat) The path is simply:
>
>
> hth
>
> p.s. I.e. as Stefano said.
>
> On 30/10/2024 19:34, Md. Jahid Hasan Sagor wrote:
>
> Hi,
>
> I calculated phonon dispersion and compared it with other studies.
> However, dispersion is matched with every k direction except X-K. Would you
> please tell me how to solve the issue? Should I use a different
> pseudopotential? I am sharing here the dorg/mailman/listinfo/users
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
>
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> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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