using .cif

[Teodora Kirova]

Hi all, I am new to cp2k and have some questions. 

I am trying to use TOPOLOGY with a .cif file, which I got from the materials project.

However the running process is aborted  ( see attachment). How can I fix that?

Thanks!

[captain mus]

Hi Teodore

You can try to use Cartesian coordinate (i.e., xyz), what you have to do is to transform the cif file to xyz using VESTA or Avogadro. Hope it help

Best
Saleh  

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[Jürg Hutter]

Hi

there should be more information in your output file that points to the source of the error.

regards
JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Teodora Kirova <tvki...@gmail.com>
Sent: Friday, August 4, 2023 10:49 AM
To: cp2k
Subject: [CP2K:19173] using .cif

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[Teodora Kirova]

Hi Saleh and Jürg,thank you for the fast replies, I will try your suggestions!

Teodora

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[Teodora Kirova]

The output file gives a message: "CPASSERT failed", which as far as I understand could mean anything.

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[captain mus]

Hi. Theo

I think it is best if you provide more specific detail regarding what are you trying to do, what is your input, what is the thing you have done, and what is the  return output so perhaps the discussion can start smoothly. I recommend you to check this documentation, 

https://manual.cp2k.org/trunk/CP2K_INPUT.html

Best
MuS

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