skelton-group / Phonopy-Spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
MIT License
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Irreducible representations read from "irreps.yaml" #20

Open Weimin1029 opened 1 year ago

Weimin1029 commented 1 year ago

when I run a kind of structure, the Raman activity in irreps.yaml and https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-sam is coincident. But the comment "phonopy-raman -d -c POSCAR-unitcell --bands="1 2 3 4 8 9 10 11 12 13 14 15"" has "Irreducible representations read from "irreps.yaml"" error. I wonder if I have miss out some details?