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[lammps-users] EAM/alloy cutoff with zbl spline
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[lammps-users] EAM/alloy cutoff with zbl spline


From: Alexandra Adrych-Brunning <alex.adrych-brunning@...5193...>
Date: Fri, 23 Jun 2017 08:51:06 +0000

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 when the zbl is applied because no matter the zbl cutoffs, the discontinuity is always included.  
Is there a way instead which will spline the zbl to the eam at the cut off distance rather than overlaying the two?

Thanks in advance
Alex