[CP2K-user] [CP2K:17286] 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]

Checked the unit, not the problem. 

T^T

On Thursday, July 7, 2022 at 6:08:25 PM UTC+8 Jessie wang wrote:

> 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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