Error when trying to plot the band structure using cmap on systems with SOC.

Post here any question you encounter when running the scripts of the yambo-py suite. Post here problem strictly to the python interface as problem coming from the yambo runs should go in the appropriate subforum.

Moderators: palful, amolina, mbonacci

Post Reply
renannarciso
Posts: 2
Joined: Mon Jul 05, 2021 10:07 pm

Error when trying to plot the band structure using cmap on systems with SOC.

Post by renannarciso » Tue Oct 01, 2024 10:44 pm

When trying to plot a projected band with SOC defining selected_orbitals and selected_orbitals_2 I am encountering the following error:

Traceback (most recent call last):
File "/home/renan/work/mose2-wsse/bands/new.py", line 59, in <module>
band.plot_eigen(ax,path_kpoints=path_kpoints,cmap='viridis',selected_orbitals=s,selected_orbitals_2=p)
File "/home/renan/miniconda3/envs/yambopy/lib/python3.12/site-packages/qepy/projwfcxml.py", line 235, in plot_eigen
j = state[ib]['j']
~~~~~^^^^
IndexError: list index out of range

PS: It is worth mentioning that using only selected_orbitals the band with SOC plots normally.
Renan Narciso Pedrosa, PhD Student
Federal University of Espirito Santo, Brazil.

User avatar
palful
Posts: 77
Joined: Tue Jan 26, 2016 11:23 am
Location: Modena and Milan

Re: Error when trying to plot the band structure using cmap on systems with SOC.

Post by palful » Mon Oct 07, 2024 5:27 pm

Dear Renan,

Thank you for bringing this to our attention. Do you mind sending me the related files and databases - or, if they are too heavy, those of a minimal example - so that I may try to reproduce the issue and patch it?

Thank you!

Cheers,
Fulvio
Dr. Fulvio Paleari
S3-CNR Institute of Nanoscience and MaX Center
Modena, Italy

Post Reply