[CP2K-user] [CP2K:17280] WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom

[Jessie wang]

Dear all,

I am new to cp2k and am performing a test geometry optimization.
  
The initial geometry is actually the result of Gaussian's geometry 
optimization. So the initial input of the structure should be reasonable 
enough for cp2k to run and converge in a short time. 

But it displays "WARNING in particle_methods.F:684 :: The distance between 
the atoms *** *** 10 and 405 is only 0.496 angstrom  smaller than the 
threshold *** *** of 0.500 angstrom " a lot. And the program seems to be 
stuck in a weird corner and not updating anything in the output, but it 
keeps running on the server. I here attached the inp and out file here.[image: 
WechatIMG224.jpeg]

I'm appreciate it if you can help me with this or provide any information 
refers to the problem.

Thank you !!

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/955838ca-3cee-489d-9ca8-90f0bae8ad9an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220707/f279c9f2/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: WechatIMG224.jpeg
Type: image/jpeg
Size: 98443 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220707/f279c9f2/attachment-0001.jpeg>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2ko.inp
Type: chemical/x-gamess-input
Size: 2785 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220707/f279c9f2/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2ko.out
Type: application/octet-stream
Size: 207152 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220707/f279c9f2/attachment-0001.obj>