[CP2K-user] [CP2K:18986] Re: GEOMETRY wrong or EMAX_SPLINE too small!

[Renu Bhati]

Dear Sir,
PFA.
This is the new output file, kindly have a look  into it.
I am getting some errors here.

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 2:33 PM Renu Bhati <rb386 at snu.edu.in> wrote:

> 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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>>>>>
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>>

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