enter image description here

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: enter image description here

How should I label the k-path then? I'd like something like this:

enter image description here

But I guess I'm not understanding QE's high-symmetry points output.

  • 1
    $\begingroup$ Have you tried to ask the same question at the QE mailing list (which is pretty active and helpful, in general)? $\endgroup$
    – Greg
    Dec 27, 2018 at 1:27
  • $\begingroup$ This might be what you are looking for: docs.quantumwise.com/tutorials/espresso_bs_dos/… $\endgroup$
    – Tyberius
    Dec 27, 2018 at 2:53
  • 1
    $\begingroup$ 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. $\endgroup$
    – Caterina
    Dec 27, 2018 at 3:18
  • 1
    $\begingroup$ It also seems that they're using a GUI version of quantum espresso. I'm using QE in the terminal. $\endgroup$
    – Caterina
    Dec 27, 2018 at 3:21


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