Bug of high symmetry lines ?
tlsong opened this issue · comments
When I test the example in the website:http://abinit.github.io/abipy/flow_gallery/run_phonons.html#sphx-glr-flow-gallery-run-phonons-py, I find that the high symmetry line of the phonon band structure of AlAs is different with the high symmetry line of the phonon band structure of AlAs from the website:https://www.materialsproject.org/materials/mp-2172/.
It seems that the right high symmetry line is Gamma-X-W-K-Gamma-L-U-W-L-K | U-X, which is followed the reference: Setyawan, W. & Curtarolo, S. High-throughput electronic band structure calculations: Challenges and tools. Computational Materials Science 49, 299 – 312 (2010)
Is this a bug? How can I fix it?
This similar bug is also found in the example (band structure of Si) of the website :http://abinit.github.io/abipy/flow_gallery/run_ht_si_ebands.html#sphx-glr-flow-gallery-run-ht-si-ebands-py
The version of abipy which I use is 0.5.0
Thanks for reporting the problem.
It should be fixed in 7b9b18f
In FCC, K and U are connected by a point group rotation and indeed
band structure energies at K and U are equal.
The logic used in AbiPy to find the k-labels from the lattice and the reduced coords
takes into account symmetry operations (rotations and G-translations)
so that K-points that are equivalent by symmetry receive the same label.
This symmetrization step, however, should not be used
when the high-symmetry path contains symmetry equivalent points.
Ok, thank you