[CP2K-user] [CP2K:18386] Re: 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

[Niharika Keot]

Dear all,

I also have got the similar problem for my system. Kindly please help me 
out?

Regards
Niharika
On Thursday, July 7, 2022 at 2:52:07 PM UTC+5:30 wangch... at gmail.com wrote:

> 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/f68be119-4af4-4d95-89a5-43bf2d1a94ffn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230125/5f5b68f4/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1st_part.png
Type: image/png
Size: 130830 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230125/5f5b68f4/attachment-0003.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 2nd_part.png
Type: image/png
Size: 99585 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230125/5f5b68f4/attachment-0004.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 3rd_part.png
Type: image/png
Size: 93432 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230125/5f5b68f4/attachment-0005.png>