[CP2K-user] [CP2K:13137] *** GEOMETRY wrong or EMAX_SPLINE too small! ***

[Thomas Kühne]

Dear Shixun, 

the error is pretty clear, your particles are way too close, so there must 
be s.th. wrong with either your geometry and/or cell. However, the output 
was created by a completely different input "Si_bulk8.inp“. So maybe in 
addition also an error in your job submission script?!?

Greetings, 
Thomas

> Am 16.04.2020 um 14:25 schrieb shixun sun <suns... at gmail.com>:
> 
> Dear CP2K users,
> 
> I'm trying to run cutoff test however I run into the following error:
> 
> 
>  WARNING| Particles:     114     82 at distance [au]:     0.00000120 less than:      0.01889726; increase EMAX_SPLINE.
> 
>  *******************************************************************************
>  *   ___                                                                       *
>  *  /   \                                                                      *
>  * [ABORT]                                                                     *
>  *  \___/                GEOMETRY wrong or EMAX_SPLINE too small!              *
>  *    |                                                                        *
>  *  O/|                                                                        *
>  * /| |                                                                        *
>  * / \                                               fist_neighbor_lists.F:607 *
>  *******************************************************************************
> 
> 
>  ===== Routine Calling Stack ===== 
> 
>             7 build_neighbor_lists
>             6 build_fist_neighbor_lists
>             5 topology_generate_bond_3
>             4 topology_generate_bond
>             3 connectivity_control
>             2 topology_control
>             1 CP2K
> 
> I went to Google group to check, but the solution is still not clear. I tried this again with graphite composites in MS and the result was the same. I just took it out and figured it out, and the error is still this one. I really have no idea. I'd like to consult you
> 
> I've attached the input files that I've used and the output file produced.
> 
> Any help would be greatly appreciated, thank you.
> 
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> <template.inp><layer.out><GT8_S0X[W_`O)PD6X5KB81V.png>



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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