[CP2K-user] [CP2K:15283] Re: Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer

[DAR MANZOOR]

Dear Dr. Rizwan,

I don't think there is a problem with the structure of C2N monolayer. Its
structure is well documented in literature. However, I feel I may be making
some mistake in terms of the format of the xyz file and cell parameters in
the input file. If you know how generate the xyz coordinates for VASP
CONTCAR in the CP2K format, that might help me troubleshoot this problem.

Manzoor

On Mon, May 3, 2021 at 7:19 PM Rizwan Nabi <rizwan... at gmail.com> wrote:

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