Hi Hokun,
I’m happy to help, but in the future please direct your LAMMPS questions to: lammps-users@…62…
I suspect the problem is the full “box/relax” command you’re using in 2-1 and 2-2. Specifically, which keyword do you use to target zero pressure in the z-direction? Can you send me the full command you use in both instances?
Jon Z.