Dear all.
I want to generate a potential which is a composition of Buckingham, Coulomb and ZBL potentials. I am checking the potential using pair_write command, but there is a discrepancy with Coulomb potential (coul/long).
Part of the commands is:
set group o charge ${qo}
pair_style hybrid/overlay coul/long 10.0
pair_coeff * * coul/long
pair_write 1 1 10000 r 0.1 10.0 fits_zbl.r OO \{qo\} {qo}
However, when I plot the pair_write values comparing with Coulomb potential values,
Vc = C * qO * qO / r
where C is the energy-conversion constant in metal units (~ 14.39), I found a big difference. The plot is attached. For Buckingham potential, I did not see any difference when I compare the potential function values with LAMMPS tabulated ones.
Can anyone figure out what I am missing?
Thanks,
Pedro