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Re: [lammps-users] Spline zbl option to EAM
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Re: [lammps-users] Spline zbl option to EAM

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 24 Jun 2017 10:56:25 -0400

On Sat, Jun 24, 2017 at 10:41 AM, Alexandra Adrych-Brunning <alex.adrych-brunning@...5193...> wrote:
Hi all, 

I have an EAM potential which has a discontinuity at very small separations which I thought could be removed by applying a ZBL at small separations using the pair_style hybrid/overlay. My current script looks like:

units metal
dimension 3
boundary p p p
atom_style atomic

atom_modify map array
atom_modify sort 0 0.0
variable    u uloop 100

pair_style hybrid/overlay eam zbl 0.0001 0.3 
pair_coeff * * eam Zr.eam.fs Zr Zr
pair_coeff zbl * * 40.0 40.0

However the discontinuity is not removed even with different cutoffs because the EAM force is much higher than the ZBL applied.  
Is there a way instead which will spline the zbl to the eam at the cut off distance rather than overlaying the two?

​there have been discussions on how to combine eam and zbl on the mailing list in the past (and at least one of them quite recently), so please have a closer look at the mailing list archives. pair style hybrid/overlay just adds interactions, so it cannot fix a broken potential.



Thanks in advance

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.