Rotational invariance #221
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Dear Dr. Tadano, |
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Answered by
ttadano
Sep 26, 2024
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The rotation you mentioned is the rotational part of the space group operation. This operation is always performed in ALM. The rotational invariance ( |
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Answer selected by
RicardoCecconello
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The rotation you mentioned is the rotational part of the space group operation. This operation is always performed in ALM.
The rotational invariance (
ICONST=2) considers extra constraints between force constants so that the potential energy does not change with an infinitesimal rigid rotation of the system.