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
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