Dear all,
I am performing the anealing of silica (beta-cristobalite). According to the article https://ac.els-cdn.com/S0022309305007994/1-s2.0-S0022309305007994-main.pdf?_tid=e4b15552-dfbd-4313-ba41-bbad5800b6b4&acdnat=1531922240_cd7def8198d10150af2fd6c21eefdd48, the BKS potential was introduced a repulsive term, D/r^12. But, lammps does not have this form for BKS. According to Axel, i get the Paul’s BKS table. Paul modify the BKS years ago, and upload the BKS potential table. However, at the same time, i noticed many others used it and some of them got bad results. That’s what i am worried about. How can i get the concrete formula from the table? And how to confirm whether the table suitable for my research?
Thanks for you replying.
they usually didn't use those files correctly. using pair style table
requires more skill and care than using an analytical pair style.
That's what i am worried about. How can i get the concrete formula from the table?
plot the potential in the table and compare it to a plot for the
analytical potential from the paper for the same atom types. the
graphs should match.
And how to confirm whether the table suitable for my research?
just like with other (analytical) potentials: make test calculations.
reproduce data from the paper(s) describing the potentials. set up
simple systems, that you can also compute manually and compare the
results.