[CP2K-user] [CP2K:17311] Re: problems during Cell_Opt

[Marcella Iannuzzi]

Dear Alberto

The CELL parameters are for sure wrong for those coordinates, and you have 
overlapping atoms at the boundaries of the periodic cell
Regards
Marcella



On Tuesday, July 12, 2022 at 11:19:59 PM UTC+2 alberto wrote:

> Hello CP2K developers,
>
> I would like to point out these WARNING messages that I am not 
> understanding:
>
>                      
>
> *** WARNING in particle_methods.F:684 :: The distance between the atoms 1 
> ***
>
> *** and 17 is only 0.094 angstrom and thus smaller than the threshold of 
> ***
>
> *** 0.500 angstrom ***
>
> *** WARNING in particle_methods.F:684 :: The distance between the atoms 2 
> ***
>
> *** and 81 is only 0.094 angstrom and thus smaller than the threshold of 
> ***
>
> *** 0.500 angstrom ***
>
> *** WARNING in particle_methods.F:684 :: The distance between the atoms 3 
> ***
>
> *** and 19 is only 0.094 angstrom and thus smaller than the threshold of 
> ***
>
> *** 0.500 angstrom ***
>
> ….
>
> however it seems to me that there are no atoms so close in my structure, 
> in fact the atom-atom distances are greater than those indicated in the 
> various warnings, as reported in the file “distances_YAG.txt” that I am 
> attaching.
>
>
> I am also attaching the input and output
>
> Thank you all
>
> Alberto
>
>

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