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

[Marcella Iannuzzi]

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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>>
>

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