[CP2K-user] [CP2K:12253] equilibration MD simulation

Patrick Gono patri... at gmail.com
Tue Sep 24 08:16:58 UTC 2019

Dear Shabnam,

You are saying the structure is correct, but are the lattice parameters
okay as well? Could it be that two periodic images of atoms are too close
to each other?

A similar problem was resolved by making sure the cell parameters didn't
lead to intersecting atoms:

Yours sincerely,
Patrick Gono

On Mon, Sep 23, 2019 at 10:01 AM shabnam borji <shabna... at gmail.com>

> Dear CP2k users,
> I am trying to do equilibration in constant volume on a polymer by use of
> classical MD simulation.
> But , at the starting point, the calculation stopping by following error:
> "GEOMETRY wrong or EMAX_SPLINE too small!"
> Geometry is not wrong,
> Can anyone help me?
> Regards,
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