GEOMETRY wrong or EMAX_SPLINE too small!

[niao cai]

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.

[Thomas Kühne]

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. 

Best, 

Thomas

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==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

thomas...@upb.de

+49/(0)5251/60-5726