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Why bandplot add --project error? #254
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Can you provide input files that reproduce this error, or (preferably) find an example in the Sumo test data? |
sumo_error_project_band.zip
|
It looks like there is no orbital projection data in the calculation: LORBIT is commented out in the INCAR. When Sumo calls Try recalculating with LORBIT=11? |
sumo-bandplot --project Cr --ymin -1.0 --ymax 1.0 --zero-line
Traceback (most recent call last):
File "/public/home/acboth6nmf/.conda/envs/SUMO/bin/sumo-bandplot", line 8, in
sys.exit(main())
File "/public/home/acboth6nmf/.conda/envs/SUMO/lib/python3.8/site-packages/sumo/cli/bandplot.py", line 886, in main
bandplot(
File "/public/home/acboth6nmf/.conda/envs/SUMO/lib/python3.8/site-packages/sumo/cli/bandplot.py", line 421, in bandplot
plt = plotter.get_projected_plot(
File "/public/home/acboth6nmf/.conda/envs/SUMO/lib/python3.8/site-packages/sumo/plotting/init.py", line 62, in wrapper
return get_plot(*args, **kwargs)
File "/public/home/acboth6nmf/.conda/envs/SUMO/lib/python3.8/site-packages/sumo/plotting/bs_plotter.py", line 555, in get_projected_plot
proj = get_projections_by_branches(self.bs, selection, normalise=normalise)
File "/public/home/acboth6nmf/.conda/envs/SUMO/lib/python3.8/site-packages/sumo/electronic_structure/bandstructure.py", line 68, in get_projections_by_branches
projections = get_projections(bs, selection, normalise=normalise)
File "/public/home/acboth6nmf/.conda/envs/SUMO/lib/python3.8/site-packages/sumo/electronic_structure/bandstructure.py", line 153, in get_projections
el_orb_proj = [
File "/public/home/acboth6nmf/.conda/envs/SUMO/lib/python3.8/site-packages/sumo/electronic_structure/bandstructure.py", line 154, in
[all_proj[spin][nb][nk][element][orbital] for nk in range(nkpts)]
File "/public/home/acboth6nmf/.conda/envs/SUMO/lib/python3.8/site-packages/sumo/electronic_structure/bandstructure.py", line 154, in
[all_proj[spin][nb][nk][element][orbital] for nk in range(nkpts)]
KeyError: <Spin.up: 1>
Looking forward to your early reply.
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