[CP2K-user] [CP2K:17285] 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]

Thank you Anna, your advice is very valuable. I'm going to check the units 
right now !

On Thursday, July 7, 2022 at 6:00:45 PM UTC+8 hehn... at gmail.com wrote:

> 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 <wangch... 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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