Rotational invariance on the calculation of IFCs #282
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Dear Dr. Tadano, We're trying to impose rotational invariance on the determination of IFCs, and we were wondering if the ROTAXIS parameter should refer to the primitive or the conventional cell. Our supercell on the input is constructed from primitive cells, and the a1 and a2 axes are not orthogonal, so they don't map to the x and y axes. |
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Answered by
ttadano
Jun 27, 2025
Replies: 1 comment
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The rotational invariance constraints are generated in the Cartesian frame. |
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Answer selected by
RicardoCecconello
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The rotational invariance constraints are generated in the Cartesian frame.