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Incorrect geometry for slab generation #293

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exenGT opened this issue Nov 16, 2022 · 0 comments
Open

Incorrect geometry for slab generation #293

exenGT opened this issue Nov 16, 2022 · 0 comments

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@exenGT
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exenGT commented Nov 16, 2022

I have found that for certain types of slabs, the geometry of generated structure is incorrect. For example, the correct geometry for LiF (111) looks like this: (generated with ASE surface module)

Screen Shot 2022-11-16 at 3 31 50 PM

the same slab, generated with the "Make a Slab" functionality in Crystal Toolkit, looks like this:

Screen Shot 2022-11-16 at 3 32 15 PM

Note that the Crystal Toolkit generated slab has a slanted supercell. Upon checking, the alpha angle is 92.3818 degrees, not 90 degrees as it should be. This behavior is also seen on the (111) slab of any rocksalt crystal (such as NaCl).

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