# Putting high symmetry points labels to a band structure plot So far I've got this plot using Quantum Espresso. I want to put gamma, X, L, etc labels to the k-path.

Quantum Espresso's ouput states the following:

 high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   0.0000
high-symmetry point:  0.0000 0.5136 0.0000   x coordinate   0.5136
high-symmetry point: -0.5136 0.5136 0.0000   x coordinate   1.0272
high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   1.7536
high-symmetry point:  0.0000 0.0000 0.1556   x coordinate   1.9092
high-symmetry point:  0.0000 0.5136 0.1556   x coordinate   2.4228
high-symmetry point: -0.5136 0.5136 0.1556   x coordinate   2.9365
high-symmetry point:  0.0000 0.0000 0.1556   x coordinate   3.6628


However I was expecting these points to be the high-symmetry points: How should I label the k-path then? I'd like something like this: But I guess I'm not understanding QE's high-symmetry points output.

• Have you tried to ask the same question at the QE mailing list (which is pretty active and helpful, in general)? – Greg Dec 27 '18 at 1:27
• This might be what you are looking for: docs.quantumwise.com/tutorials/espresso_bs_dos/… – Tyberius Dec 27 '18 at 2:53
• Not really. You see they already know in advance those points and their coordinates. Both 3d coord, and the ones in the band structure plot. I've created the path with xcrysden. And I don't remember the exact path I chose. I want to put the high symmetry points labels in the band structure. But there is no map between 3d coordinates and band plot x coordinates in the output. There should be a better way to do it than computing them by hand. The program should tell you where is gamma, X, L point etc in the band structure. But so far I haven't found a way of doing that. – Caterina Dec 27 '18 at 3:18
• It also seems that they're using a GUI version of quantum espresso. I'm using QE in the terminal. – Caterina Dec 27 '18 at 3:21