error plotting band structure

[oisin67]

Hi. I am trying to plot band structure on SUMO. I have a kpoints file and a vasprun.xml which worked fine for plotting dos yet when I go to plot band structure I get this error. Could anyone explain it to me please?

Traceback (most recent call last):
File "/home/cmtg/.local/bin/sumo-bandplot", line 8, in
sys.exit(main())
File "/home/cmtg/.local/lib/python3.8/site-packages/sumo/cli/bandplot.py", line 886, in main
bandplot(
File "/home/cmtg/.local/lib/python3.8/site-packages/sumo/cli/bandplot.py", line 298, in bandplot
bs = vr.get_band_structure(line_mode=True)
File "/home/cmtg/.local/lib/python3.8/site-packages/pymatgen/io/vasp/outputs.py", line 958, in get_band_structure
if "" in kpoint_file.labels:
TypeError: argument of type 'NoneType' is not iterable

[ajjackson]

Was the KPOINTS file created using sumo-kgen? Does it include the symmetry labels?

[oisin67]

I just created a KPOINTS file myself. It looks like this:

Regular mesh centered at Gamma (better forces)
0
Gamma
12 12 5

that's all I have. That and a vasprun.xml file

[ajjackson]

That's not a suitable KPOINTS for a band structure diagram, it's a regular sampling mesh for a DOS.

You need to use sumo-kgen to create an appropriate KPOINTS file and run a non-self-consistent calculation using the density from the DOS calculation.

[ajjackson]

Hi @oisin67 did you manage to do a full band structure calculation and plot it?