Problem with GEO_CHECK and neighbor list distances

[Matthias Krack]

Hi,

I think the warning message is quite clear. It suggests to check the 
distance between the atoms 20 and 16 which seems to be only ~0.014bohr.

Matthias

On Tuesday, 31 March 2015 03:24:41 UTC+2, ghisla... at gmail.com wrote:
>
> Dear all, 
>
> I want to run a MD simulation but I keep having the following error : 
>
>
> WARNING| Particles:      20     16 at distance [au]:     0.01375741 less 
> than:      0.01889726; increase EMAX_SPLINE.
>  ******************************************************************
>  *** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) ***
>  ******************************************************************
>  *** GEOMETRY wrong or EMAX_SPLINE too small! ***
>  *** Program stopped at line number 623 of MODULE fist_neighbor_lists ***
>
>
> I added the GEO_CHECK F option but it keeps returning the same error .. 
> Does anyone know why it does not take into account this section of the 
> input file? 
>
> Input and output files attached.
>
> Thank you in advance for your help,
> G
>
>
>
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