[CP2K-user] [CP2K:15285] Re: Need help in running AIMD simulations on Ta2 dimer supported on C2N monolayer

[Rizwan Nabi]

Dear Manzoor,
Please send me your CONTCAR, I will Send you XYZ format.


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 4:21 PM DAR MANZOOR <mann... at gmail.com> wrote:

> 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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