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

[Rizwan Nabi]

Dear Manzoor, 
Please check If the charges are correct. From Your Coordinate file, the 
valency seems unsatisfied.
I can not see any double bonds in the structure. 

Regards
Rizwan

On Monday, May 3, 2021 at 1:34:58 PM UTC+1 ma... at gmail.com wrote:

> 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, <ma... 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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