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Cannot build slabs with high miller index #37

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yaomz16 opened this issue Jul 20, 2022 · 0 comments
Open

Cannot build slabs with high miller index #37

yaomz16 opened this issue Jul 20, 2022 · 0 comments
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enhancement New feature or request

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@yaomz16
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yaomz16 commented Jul 20, 2022

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
@lancekavalsky lancekavalsky added the enhancement New feature or request label Jul 20, 2022
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@yaomz16 @lancekavalsky