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

[Rizwan Nabi]

Dear Manzoor,
Can you just add H atoms on all the C atoms and Re-run the calculations. I
guess the problem is with the Carbon valency. Please let me know if this
works?


Regards
Rizwan
-------
*Dr Rizwan Nabi*
Research Associate "European Research Council Fellow"
Department of Chemistry, The University of Manchester
Oxford Road, Manchester, M13 9PL, United Kingdom
t: +44 (0)742 447 4940
e: rizwa... at manchester.ac.uk
w: http://nfchilton.com/people.html


On Mon, May 3, 2021 at 2:15 PM DAR MANZOOR <mann... at gmail.com> wrote:

> 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,
> Manzoor
>
> 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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