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

[Md. Jahid Hasan Sagor]

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 details calculation if you can help.
Here is my result. At K, the graph is not smooth at all

[image: image.png]

When I compared with other studies, I found the mismatch along the X-K
direction.

[image: image.png]
Here is my scf.in
[image: image.png]
Here is my ph.in
[image: image.png]
Here is my q2r.in
[image: image.png]
And finally, this is matdyn.x
[image: image.png]

Thank you so much. I used plotband.x and gnuplot to plot the dispersion
curve.

Best
Md Jahid Hasan Sagor
PhD student
Mechanical Engineering
University of Maine
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