[ase-users] Assertion Errors When Running Vibrations for Harmonic Limit

[Tim Wang]

Dear ASE Users,

I'm currently learning to use ASE to calculate Gibbs energy. When I'm using Harmonic Limit for a system including a surface and a molecule, it often gives me an error called Assertion Errors (sometimes there're no errors but it's stuck there and gives me no output). I'm not sure what goes wrong with my codes. Please let me know if you have any ideas. My run.py file (attached as .txt file) and the slurm file are attached below. Thanks in advance!

Best,
Xiao
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