Dear Lammps community
I am trying to use lammps to perform structural relaxation (both atomic positions and lattice).
‘fix box/relax’ is enabled to apply zero external pressure. However, what I found is lammps would relax the lattice only, while atoms are simply rescaled rather than relaxed.
If, ‘box/relax’ is not enable, atoms would be relaxed properly.
Does anyone have any idea? Anyway of relax atom and lattice at same time?
Thanks
Cunzhi