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BCC issues Iron Slab in ase

The problem you observe is due to the BCC(111) surface requiring 3 layers to form one "layer" as you would think of it probably. As Shaun Han suggested, the lattice constant you are using ...
Tristan Maxson's user avatar
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What are the specific differences between these two notations of supercell denoted by (√3×√3)R30∘ and (√3×√3)?

To the best of my knowledge these refer to the same thing in a FCC system. This is a short answer, but the rotation shown just is to help someone who wants to make the same cell. In ASE you can make ...
Tristan Maxson's user avatar
1 vote

BCC issues Iron Slab in ase

You should just use a = 2.855 instead of a = 2.855 * 1.219. For example, the ASE default lattice constant for bcc Fe is 2.87, ...
Shaun Han's user avatar
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2 votes
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How to use ASE to combine several MD trajectories into 1 trajectory

You can combine trajectories simply by: ...
Shaun Han's user avatar
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