GEOMETRY wrong or EMAX_SPLINE too small!

Renu Bhati

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Jun 27, 2023, 3:17:40 AM6/27/23

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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.

cp2k_16074.std.out

input

Marcella Iannuzzi

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Jun 27, 2023, 3:29:06 AM6/27/23

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Dear ...

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

Regards

Marcella

Renu Bhati

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Jun 27, 2023, 3:33:36 AM6/27/23

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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

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Jun 27, 2023, 3:49:35 AM6/27/23

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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

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Jun 27, 2023, 4:31:25 AM6/27/23

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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

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Renu Bhati

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Jun 27, 2023, 5:03:19 AM6/27/23

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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

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Jun 27, 2023, 5:31:31 AM6/27/23

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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

input

cp2k_16390.std.out

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