Cohesive Energy

Dear Lammps Users,

I am new user on Lammps,

I am trying to calculate the cohesive energy and lattice constants of YSZ system using Lammps Buckingham potential.

I have checked out literature values of cohesive energy for same system and all of them reported as 7-8 eV, while mine is around 36 eV.

I dont know what I made wrong.

Your help will be valuable to me. And hope to hear you soon.

Thank you.

I am attaching the script

units metal

atom_style charge
dimension 3

boundary p p p

read_data unitcell_t-YSZ.data

kspace_style ewald/disp 1e-4

pair_style buck/coul/long 10

#======================Born-Mayer-Buckinghman potential paremeters======
#pair_style i j A_ij(eV) rho(Ang) C_ij()