[CP2K-user] [CP2K:17282] 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,

I saw Marcella's response only after typing, so stick with hers.

Best regards,

Anna

Am Do., 7. Juli 2022 um 12:00 Uhr schrieb Anna Hehn <hehnanna at gmail.com>:

> 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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>>
>

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