[CP2K-user] [CP2K:18981] Re: GEOMETRY wrong or EMAX_SPLINE too small!

[Renu Bhati]

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.akira 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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