[CP2K-user] ASE CP2K Assertion Errors When Running Vibrations for Harmonic Limit

[Tim Wang]

Dear CP2K Users,

I'm currently learning to use ASE and CP2K to calculate Gibbs energy. While 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) when it's running "vib.run()". I'm using CP2K 4.1 and cp2k_shell.popt in the submission file, so 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), the submission file, and the slurm file are attached below. Thanks in advance!

Best,
Xiao
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