Closed raynol-dsouza closed 1 month ago
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pyiron_atomistics/atomistics/master/phonopy.py | 2 | 4 | 50.0% | ||
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pyiron_atomistics/atomistics/master/phonopy.py | 1 | 45.5% | ||
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@jan-janssen Thanks for the format black commit!
@pmrv yes, you are right. But this involves executing job.phonopy.run_mesh()
again, which is basically repeating what could just be done once. It is also quite memory intensive to do it on demand depending on how dense the qpoint mesh is.
In order to calculate the projected DOS (either internally with phonopy or externally using a custom script), one needs the
eigenvectors
of the dynamical matrix at each (ideally irreducible) qpoint. This is by default hard-coded to beFalse
in pyiron. I add an additional input to allow to save these eigenvectors if necessary.Phonopy has 2(?) methods for the integration over the Brillouin zone: the
tetrahedron method
(phonopy default, hard coded in pyiron) and theGaussian smearing method
(sigma
calculated internally by phonopy). I also add an additional input to allow to change the default.