bands.rtf
Hii,
I am using PyProcar to plot band structures obtained from Quantum ESPRESSO and I am facing an issue with high-symmetry discontinuities and duplicated vertical lines.
My setup
import pyprocar
knames = ['$\Gamma$', '$M$', '$K$', '$\Gamma$', '$A$', '$L$', '$H$', '$A/L$', '$M/H$', '$K$']
kticks = [0, 25, 39, 68, 106, 131, 145, 175, 213, 252]
discontinuities = [175, 213]
pyprocar.bandsplot(code='qe', dirname=data_dir, fermi=19.6786, knames=knames, kticks=kticks, elimit=[-5, 5], show=True )
PyProcar version: (v6.5.0 )
The problem
Duplicated vertical lines at every high-symmetry point
When using kticks and knames, PyProcar draws two vertical lines at each high-symmetry point (Γ, M, K, etc.).
This seems to be caused by crystal_b, where QE repeats the same k-point at the end of one segment and the beginning of the next.
discontinuities does not work for QE bands
According to the documentation, discontinuities should introduce breaks in the band path.
However, for QE data, the band curves remain continuous even when valid discontinuity indices are provided.
The band curves are not broken at the discontinuities.
Observation
It seems that for the QE parser:
Repeated k-points from crystal_b are treated as continuous paths.
discontinuities does not physically split the band curves for QE data.
Question
Is this a known limitation of the QE parser in PyProcar?
Should users manually remove duplicated k-points or plot segments manually?
Are there plans to improve discontinuities support for QE band structures?
Thank you for your work on PyProcar — it is a very useful tool.
Any clarification or recommended workaround would be greatly appreciated.
Best regards,
bands.rtf
Hii,
I am using PyProcar to plot band structures obtained from Quantum ESPRESSO and I am facing an issue with high-symmetry discontinuities and duplicated vertical lines.
My setup
import pyprocar
knames = ['$\Gamma$', '$M$', '$K$', '$\Gamma$', '$A$', '$L$', '$H$', '$A/L$', '$M/H$', '$K$']
kticks = [0, 25, 39, 68, 106, 131, 145, 175, 213, 252]
discontinuities = [175, 213]
pyprocar.bandsplot(code='qe', dirname=data_dir, fermi=19.6786, knames=knames, kticks=kticks, elimit=[-5, 5], show=True )
PyProcar version: (v6.5.0 )
The problem
Duplicated vertical lines at every high-symmetry point
When using kticks and knames, PyProcar draws two vertical lines at each high-symmetry point (Γ, M, K, etc.).
This seems to be caused by crystal_b, where QE repeats the same k-point at the end of one segment and the beginning of the next.
discontinuities does not work for QE bands
According to the documentation, discontinuities should introduce breaks in the band path.
However, for QE data, the band curves remain continuous even when valid discontinuity indices are provided.
The band curves are not broken at the discontinuities.
Observation
It seems that for the QE parser:
Repeated k-points from crystal_b are treated as continuous paths.
discontinuities does not physically split the band curves for QE data.
Question
Is this a known limitation of the QE parser in PyProcar?
Should users manually remove duplicated k-points or plot segments manually?
Are there plans to improve discontinuities support for QE band structures?
Thank you for your work on PyProcar — it is a very useful tool.
Any clarification or recommended workaround would be greatly appreciated.
Best regards,