[CP2K-user] [CP2K:18984] Re: GEOMETRY wrong or EMAX_SPLINE too small!

[Renu Bhati]

Dear Sir,
Thank you so much for your response.
I will try to run this job again and I will check this warning which is
given in the output file.
You are saying that  the input and output files that I have posted do not
correspond one to the other, I didn't get this point. Because I have shared
what I have got after running the job.

Thank you
With regards
*Renu Bhati*
*Ph.D. Scholar*
*C/O Dr. Biswajit Guchhait*
*Ultrafast Spectroscopy Lab (A201)*
*Shiv Nadar Institution of Eminence*
*Delhi-NCR*


On Tue, Jun 27, 2023 at 1:19 PM Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

> Dear Renu Bhati
>
> In the posted output file  you can read
> WARNING| Particles:     140     16 at distance [au]:     0.00000000
> Start from there.
>
> By the way, the input and output files that you posted do not correspond
> one to the other.
> Regards
> Marcella
>
>
>
> On Tuesday, June 27, 2023 at 9:33:36 AM UTC+2 Renu Bhati wrote:
>
>> Dear Sir,
>> Thank you very much for your email.
>> I have generated these coordinates by running the classical MD production
>> run. These are 420 atoms so I am not able to understand how I can manage
>> the coordinates to avoid them from overlapping.
>> Kindly help me regarding this issue.
>>
>>
>> Thank you
>> With regards
>> *Renu Bhati*
>> *Ph.D. Scholar*
>> *C/O Dr. Biswajit Guchhait*
>> *Ultrafast Spectroscopy Lab (A201)*
>> *Shiv Nadar Institution of Eminence*
>> *Delhi-NCR*
>>
>>
>> On Tue, Jun 27, 2023 at 12:59 PM Marcella Iannuzzi <marci... at gmail.com>
>> wrote:
>>
>>>
>>> Dear ...
>>> Check the coordinates, there are overlapping or too close atoms.
>>> Regards
>>> Marcella
>>>
>>> On Tuesday, June 27, 2023 at 9:17:40 AM UTC+2 Renu Bhati wrote:
>>>
>>>> Hello,
>>>> I am very new to CP2K. I have started to use CP2K few weeks earlier
>>>> only. I am trying to run the geometry optimization of the system where I
>>>> have taken 1:3 Tetraethyl Ammonium Bromide : Ethylene Glycol. While running
>>>> the job I am getting an error GEOMETRY wrong or EMAX_SPLINE too small! Kindly
>>>> help me regarding this issue I am not able to resolve it.
>>>> I have attached the input file and the output file here for your
>>>> persual.
>>>>
>>>> Thanks in advance for your help.
>>>>
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