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

[Lorenzo Paulatto]

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
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