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Euphonic Calculations: Phonopy Gateway: Investigate FC phase convention #69

Closed rebeccafair closed 4 years ago

rebeccafair commented 4 years ago

Currently reading from Phonopy doesn't produce sensible frequencies when interpolating, this is most likely due to Phonopy's and CASTEP's differing phase conventions. Investigate this.

Sub issue of #12

rebeccafair commented 4 years ago

After discussion with Keith, determined the eigenvectors from Phonopy will need to be transformed, but the other issue with interpolation must lie elsewhere. Has resulted in #75, #76