[CP2K-user] [CP2K:18985] Re: GEOMETRY wrong or EMAX_SPLINE too small!

[Renu Bhati]

Dear Sir,
I got your point. Thank you very much for your patience and kind response.
I will come to you very soon after getting the correct output of this input
file.

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 2:01 PM Renu Bhati <rb386 at snu.edu.in> wrote:

> 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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