Adding Symprec Widget #85
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mikibonacci
reviewed
Sep 23, 2024
| @@ -439,18 +439,24 @@ def get_builder_from_protocol( | |||
| if structure.pbc == (True, False, False): | |||
| builder.phonopy_bands_dict = Dict( | |||
| dict={ | |||
| "symmetry_tolerance": 1e-3, | |||
| "symmetry_tolerance": overrides["symmetry"]["symprec"], | |||
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Hi @AndresOrtegaGuerrero , do we really need to update the symprec here? is it not sufficient to do builder_harmonic.phonon.symmetry = overrides["symmetry"]?
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This phonopy calculation is different , since is part of the three independent phonopy calculations to obtain the bands, pdos, and thermal properties
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right, I was not taking into account this. Thanks!
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Pending: Discussion , Tests