Dear LAMMPS users,
I’m trying to assess the effect of pressure on migration barriers. My goal is to compute migration barriers at various pressures. I tried to minimize my system prior to the NEB calculation using fix box/relax at a desired pressure. The system relaxed at that pressure but, during the NEB process, while the volume remained constant, the pressure deviated considerably from the desired value.
Is there a way to control the pressure during the NEB process so as to be sure that the barriers we get correspond to the defined pressure?