equilibration MD simulation

[shabnam borji]

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,

[Patrick Gono]

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:

https://groups.google.com/forum/#!topic/cp2k/lC9jL1SDCvM

Yours sincerely,

Patrick Gono

--
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 cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/cebe99c3-9eb9-4c16-bc22-6b83c547e7d8%40googlegroups.com.