[lammps-users] about buckingham potentails

Dear all,
I have a problem with low total energy while running NPT in bulk ZnS materials with a wurtzite structure.
I am running a small simulation of bulk ZnS using 3D periodic boundary conditions, but the results are not right. Can you tell me what’s wrong?
If I change the global cut off for Buckingnham much larger, the results(include temperature, total energy, pressure) infinitely.

Any help would be greatly appreciated. Thank you!

Pitter Z.Y 08/6/20

The following is the input script:

If you run NVE at the proper density, do you get good energy, pressure, etc?

Steve