ZBL+BKS

Hello,

My name is Alejandro Prada, and I am actually simulating some conditions of quartz with BKS. I need to do a spline to join this potential with ZBL. Does anyone do it before and can answer me with some help? Because I actually try to extract a table of buck/coul/long but doesn´t work correctly doubt to approximations it did for long range term and buck/coul/cut it is not a good approximation.

Thank you for help,
Alejandro Prada
Universidad Politécnica de MAdrid

Hello,

My name is Alejandro Prada, and I am actually simulating some conditions of
quartz with BKS. I need to do a spline to join this potential with ZBL. Does
anyone do it before and can answer me with some help? Because I actually try
to extract a table of buck/coul/long but doesn´t work correctly doubt to
approximations it did for long range term and buck/coul/cut it is not a good
approximation.

why don't you just only tabulate the buckingham potential without
coulomb and then add long-range coulomb to it via hybrid/overlay?
i would also suggest to do this exercise with the regular buckingham
potential, before you change the short range part to ZBL.

also, if you dig through the mailing list archives, you may find posts
with a potentially suitable tabulated BKS potential attached. this
topic has come up multiple times in the past, but i don't recall, if
this was using long-range coulomb, though.

axel.

Paul Crozier has answered this Q before, and posted

files that have the tabulated combination. So I would
search the mail list.

Steve

Thanks for your help, I will review more exhaustively the mail list.

Paul Crozier has answered this Q before, and posted

files that have the tabulated combination. So I would
search the mail list.

Steve