[lammps-users] system can't get real energy minimum during minimization


I encounter a problem that I can’t figure out what’s wrong with it. I think the box didn’t reach real energy minimum when it end running.

I want to get surface stress of Au (001) surface. My idea is modeling a big piece of block with 2 free (001) surface, so I set xy periodic boundary conditions and z is free.

Then I ask Lammps give me the pressure pxx pyy pzz. This pressure is generated by surface stress. I mean, if all the three directions xyz is periodic boundary conditions,

no pressure would be there when I use equilibrium lattice parameter to create atoms.

Here is one log file: