[Pw_forum] method to create high-symmetry k-paths?

[Christoph Wolf(신소재공학과)]

Dear all!

Sometimes I have to plot the phonon dispersion along a certain k-path (G->X->R…).

Usually I pick the k-path in xcrysden, then run a band structure calculation with crystal_b, pick the k-path from the out-file and insert it into my matdyn in file. But that procedure, despite working well, is just cumbersome and I was wondering if there is a more direct way to generate the k-path (without coding my own, which I did for cubic but I am worried about other symmetries, weights, …).

Obviously the routine is embedded in QE because it never failed to generate a k-path during the band-structure calculation but I was not capable to access it directly!

Thank you for your help in advance!

Yours,
Chris

Christoph Wolf
Postech University, Pohang, South Korea
Dep. Of Materials Science and Engineering



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