About tersoff potential entry

Hi, Axel and Steve:

Thanks for your kindly reply for my former question about the error originated from the combination of two tersoff/zbl lines. So I begin to

make my own tersoff potential file now.

In order to get a zbl potential, I just turned off the X_ij*B and A coefficient. At the same time, I increased the ZBLcut and ZBLexpscale to

minimize the effect of the fermi−like function in the original tersoff/zbl potential. However, I realized that the output energy still depended on the

choice of R and D even when I set the X_ij*B and A equal to zero. I am confused about this as the manual says that the cutoff distance (R+D) is

only for the tersoff part. So what can I do if I want a pure zbl potential file?

Thank you very much!


Aidan may be able to answer this. He knows the
format of the Tersoff potential files better than me.


First of all, you are doing something that the original code was not
intended for, so you should be very careful. It would be best to create a
new pair style based on PairTersoff and PairTersoffSBL classes.

More specifically, the dependence on R+D occurs because this is the cutoff
that LAMMPS uses for neighbor lists. If your ZBL potential extended beyond
R+D, you will see a dependence on R+D.