[CP2K-user] Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer

[DAR MANZOOR]

Dear CP2K developers,

I am new to CP2K and am trying to run abinitio MD simulation on a Ta2 dimer
supported on C2N monolayer. However, as i run the calculation the structure
completely breaks and looks too weird. I am attaching the input and output
files here. I will be grateful if someone can look into the files and help
me troubleshoot the issue. Thanks in advance.

-- 
Regards & best wishes
Dr. Manzoor A. Dar,
Assistant Professor,
Dept. of Chemistry,
IUST Awantipora.
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