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automatic phonopy primitive cell for magnetic systems #3

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zhubonan opened this issue Jun 17, 2021 · 0 comments
Open

automatic phonopy primitive cell for magnetic systems #3

zhubonan opened this issue Jun 17, 2021 · 0 comments

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@zhubonan
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For some reasons, the primitive cell matrix for a magnetic system must be pass explicitly. This should be investigated and allow automatic generation.
Because the NAC calculations use the primitive structure, settings passed at the builder time may not be valid, such as the LDAU settings. This should be checked and warned if necessary.

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