I was trying to build a bcc211 slab using generate_surface_structures and got the following error:
File "/opt/homebrew/lib/python3.9/site-packages/autocat/surface.py", line 236, in generate_surface_structures struct = ase_build_funcs[f"{cs}{facet}"]( KeyError: 'bcc211'
I guess this is because of using ase.build.bccxxx series function instead of ase.build.surface function. I suggest to build the surface with ase.build.surface instead
I was trying to build a bcc211 slab using
generate_surface_structuresand got the following error:File "/opt/homebrew/lib/python3.9/site-packages/autocat/surface.py", line 236, in generate_surface_structures struct = ase_build_funcs[f"{cs}{facet}"]( KeyError: 'bcc211'I guess this is because of using
ase.build.bccxxx seriesfunction instead ofase.build.surfacefunction. I suggest to build the surface withase.build.surfaceinstead