[CP2K-user] [CP2K:17281] 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

[Marcella Iannuzzi]

Hi

The simulation CELL is most probably far too small for the system.
Using 
    &POISSON
      PERIODIC NONE
       POISSON_SOLVER MT
        &MT
          ALPHA 7.0
          REL_CUTOFF 1.2
        &END MT
    &END POISSON 
a CELL that is approximately twice the size of the system in all direction 
is recommended. 

Regards
Marcella

On Thursday, July 7, 2022 at 11:22:07 AM UTC+2 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 !!
>

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