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?



I think you need to post an input script and data file.

How do you know the atoms are not being relaxed?