skelton-group / Phonopy-Spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
MIT License
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IR peaks are all zero #24

Open aabishekk opened 4 months ago

aabishekk commented 4 months ago

I am attempting Phonon Spectroscopy with a cubic diamond structure, but I'm encountering an issue where both the peak table and spectrum data return all zero values. I followed the exact process from tutorials and was able to replicate the results successfully for more complex systems like benzene. However, it seems not to be working for simpler systems like diamond. Could you please check this and provide proper guidance? POSCAR C2 1.0 0.0000000000000003 1.7803725545451614 1.7803725545451614 1.7803725545451614 0.0000000000000000 1.7803725545451614 1.7803725545451616 1.7803725545451614 0.0000000000000002 C 2 direct 0.4999999999999999 0.5000000000000000 0.4999999999999999 C 0.7500000000000000 0.7500000000000000 0.7500000000000000 C Rest I am using same command from example.