[CP2K-user] [CP2K:15145] GEOMETRY wrong or EMAX_SPLINE too small!

Thomas Kühne tku... at gmail.com
Mon Jun 28 21:51:50 UTC 2021

Dear Niao Cai, 

some of your atoms are closer than the default threshold value. As your subject suggest this is 
most likely due to the fact that the geometry is not reasonable. If you are absolutely sure that 
this is correct simply increase EMAX_SPLINE and proceed. 


> Am 16.04.2021 um 16:39 schrieb niao cai <10751... at qq.com>:
> Dear CP2K experts,
> Please forgive me if I am asking very general stupid questions.
> I want to do MD simulation in lj potential ,but failed and gave:
> WARNING| Particles:     844    394 at distance [au]:     3.60545559 less than:      3.75920197; increase EMAX_SPLINE.
>  WARNING| Particles:     475    427 at distance [au]:     3.57425605 less than:      3.75920197; increase EMAX_SPLINE.
>  WARNING| Particles:     637     88 at distance [au]:     3.63099469 less than:      3.75920197; increase EMAX_SPLINE.
> I'd like to know why and how to solve? 
> Thank you.
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com <mailto:cp... at googlegroups.com>.
> To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/19f2cd07-79f0-477b-88b6-66e793b0f7ebn%40googlegroups.com <https://groups.google.com/d/msgid/cp2k/19f2cd07-79f0-477b-88b6-66e793b0f7ebn%40googlegroups.com?utm_medium=email&utm_source=footer>.

Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
thomas... at upb.de

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210628/e6e04b01/attachment.htm>

More information about the CP2K-user mailing list