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skelton-group / Phonopy-Spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
MIT License
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IndexError: list index out of range #23

Open acammarat opened 9 months ago

acammarat commented 9 months ago

Dear all, I am trying to calculate the angle resolved spectrum of a 2-atom cell with the command

phonopy-raman -p --mesh-yaml=mesh.yaml --irreps-yaml=irreps.yaml --linewidth=0.1 --theta-step=2.5 --surface="0 1 1"

but I get the following error:

Traceback (most recent call last): File "/home/antonio/software/phonons/Phonopy-Spectroscopy/scripts/phonopy-raman", line 96, in run_mode_raman_postproc( File "/home/antonio/software/phonons/Phonopy-Spectroscopy/lib/spectroscopy/cli/runtime.py", line 473, in run_mode_raman_postproc _raman_postproc_pol( File "/home/antonio/software/phonons/Phonopy-Spectroscopy/lib/spectroscopy/cli/runtime.py", line 652, in _raman_postproc_pol _output_2d_polarised_raman_spectrum( File "/home/antonio/software/phonons/Phonopy-Spectroscopy/lib/spectroscopy/cli/runtime.py", line 860, in _output_2d_polarised_raman_spectrum save_raman_intensity_theta( File "/home/antonio/software/phonons/Phonopy-Spectroscopy/lib/spectroscopy/text_export.py", line 475, in save_raman_intensity_theta data_rows.append([theta] + [intensity_set[i] for intensity_set in intensity_sets]) File "/home/antonio/software/phonons/Phonopy-Spectroscopy/lib/spectroscopy/text_export.py", line 475, in data_rows.append([theta] + [intensity_set[i] for intensity_set in intensity_sets]) IndexError: list index out of range

I am using phonopy v 2.21.2 with Python 3.9.13 and Spglib 2.3.1. What can be the source of this error?

Thanks a lot in advance for your help.

Antonio