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Setting up bulk alloys and/or segregated surfaces #15

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logsdail opened this issue Mar 20, 2020 · 2 comments
Open

Setting up bulk alloys and/or segregated surfaces #15

logsdail opened this issue Mar 20, 2020 · 2 comments
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enhancement

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@logsdail
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Using the information we have for bulks, can we derive an easy Pythonic workflow with e.g. ASE for managing the creation of alloy or segregated surfaces?
@logsdail
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Functionality is there for mixed alloys, but no accounting for structural changes. This needs to be accounted for either implicitly or explicitly.

@logsdail
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@larakabalan what is the situation on this? Is there functionality outstanding - I can't remember what my comment means above. Is it to do with surfaces and concentrations there? Do we need this functionality?

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