[CP2K-user] [CP2K:15280] Re: Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer

DAR MANZOOR mann... at gmail.com
Mon May 3 13:15:10 UTC 2021

Dear Rizwan,

Thanks for your reply. I am using an overall charge of zero. I have run the
same system in VASP and it relaxes smoothly. However here I faced the same
problem even when I tried to relax the structure. The structure just breaks
away whether I run the geometry optimization or MD.

Best wishes,

On Mon 3 May, 2021, 6:36 PM Rizwan Nabi, <rizwan... at gmail.com> wrote:

> 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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