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/
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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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
