You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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?
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.
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
The text was updated successfully, but these errors were encountered: