GEOMETRY wrong or EMAX_SPLINE too small!

[Renu Bhati]

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. 

[Marcella Iannuzzi]

Dear ...

Check the coordinates, there are overlapping or too close atoms.

Regards

Marcella

[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

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[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

[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

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/7c743aca-c393-4069-884a-5040ab059fe9n%40googlegroups.com.

[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

[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