JQNG
commented
1 year ago Dear Sumo Team,
I managed to trace the problem. It was my own mistake with the POTCAR that caused the parsing to not work properly. For other users to reference in case they have the same error.
ajjackson
Dear Sumo team,
Sumo-bandplot appears to fail to parse some of my vasprun.xml files when projections is selected while working fine for others. These xml files fail with the following errors:
`Traceback (most recent call last):
File "/mt/tools/vasp/bin/sumo-bandplot", line 33, in
sys.exit(load_entry_point('sumo', 'console_scripts', 'sumo-bandplot')())
File "/mt/sumo/sumo/cli/bandplot.py", line 880, in main
bandplot(
File "/mt/sumo/sumo/cli/bandplot.py", line 415, in bandplot
plt = plotter.get_projected_plot(
File "/mt/sumo/sumo/plotting/init.py", line 58, in wrapper
return get_plot(*args, **kwargs)
File "/mt/sumo/sumo/plotting/bs_plotter.py", line 555, in get_projected_plot
proj = get_projections_by_branches(self.bs, selection, normalise=normalise)
File "/mt/sumo/sumo/electronic_structure/bandstructure.py", line 68, in get_projections_by_branches
projections = get_projections(bs, selection, normalise=normalise)
File "/mt/sumo/sumo/electronic_structure/bandstructure.py", line 179, in get_projections
proj[spin] += dict_proj[element][orbital][spin]
KeyError: <Spin.up: 1>
`
Normal band structure plotting works fine and sumo-bandstats work correctly too. It is only when projections is selected then the above error appears. LORBIT is verified set as 11. Attached are the relevant vasprun.xml, INCAR and POSCAR files for debugging.