Spline zbl option to EAM

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?

Thanks in advance
Alex

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?

‚Äčthere 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.

axel.‚Äč