GEOMETRY wrong or EMAX_SPLINE too small!

Rolf David rolf.d... at
Sat Jul 18 08:46:08 UTC 2015


Too atoms are too close ?

WARNING| Particles:      96     25 at distance [au]:     0.00075400 less 
than:      0.01889726; increase EMAX_SPLINE.

When i encounter this error, i'll change the geometry of the involved atoms 
and it goes smoothly after.

On Friday, July 17, 2015 at 10:01:18 PM UTC+2, Henrique Junior wrote:
> Doing my first steps with cp2k I've bumped in this error: GEOMETRY wrong 
> or EMAX_SPLINE too small! (files attached).
> My intention is to use cp2k to calculate the magnetic coupling in solid 
> state between two coppers (by evaluating different possible distances of 
> Cu-Cu interactions).
> (I'm not trying broken symmetry yet, this is just my first attempt).
> Thanks in advance
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