Hello,
it looks to me like your phonons are correct, but the matdyn path may
not be.
The X->W->X line is actually quite tricky, because you are going from a
X point on the border of the 1st Brillouin zone to an equivalent X
(let's call it X²) point on the border of the 2nd zone, afterward, the
X²→K path is also different. I don't think that the syntax you used for
matdyn can capture this.
The coordinates of the "X" and "X²" point in units of 2pi/alat are:
1.0000000000 0.0000000000 0.0000000000 X
1.0000000000 1.0000000000 0.0000000000 X²
Then, the line that from X² goes back to Gamma passes through one of the
K points on the border of the 1st BZ, which has coordinates
0.7500000000 0.7500000000 0.0000000000 K
(again in units of 2pi/alat) The path is simply:
0.0000000000 0.0000000000 0.0000000000 Γ
1.0000000000 0.0000000000 0.0000000000 X
-- k is somewhere here --
1.0000000000 1.0000000000 0.0000000000 X
0.0000000000 0.0000000000 0.0000000000 Γ
0.5000000000 0.5000000000 0.5000000000 L
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
_______________________________________________
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
