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

[DAR MANZOOR]

Dear Users,

I will be extremely grateful if anyone can take some time to look into the
above problem.

Best wishes,
Manzoor

On Sat 1 May, 2021, 11:06 PM DAR MANZOOR, <mann... at gmail.com> wrote:

> 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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