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