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SMTG-Bham / sumo

Heavyweight plotting tools for ab initio calculations
https://smtg-bham.github.io/sumo/
MIT License
205 stars 81 forks source link

error plotting band structure #236

Open oisin67 opened 9 months ago

oisin67 commented 9 months ago

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 commented 8 months ago

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

oisin67 commented 8 months ago

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 commented 8 months ago

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 commented 8 months ago

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