[CP2K-user] [CP2K:17281] 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

[Anna Hehn]

Dear Jessie,

maybe the coordinates that you give as input are not in the correct units
(angstrom / bohr). You also don't specify the units in the cell section.
I would check this first to make sure that the cell vectors and the
coordinates have the correct units.

Best regards

Anna

Am Do., 7. Juli 2022 um 11:22 Uhr schrieb Jessie wang <
wangchuyan123 at gmail.com>:

> 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 !!
>
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