Questions regarding the init_bulk process of binary metal systems.

[jaejae9804]

Thaks in advance for checking out my discussion to everyone.

I have some questions regarding the 1st 1stage of init_bulk of binary systems, for example Al-Mg.
During the 1st stage, one can create FCC 2x2x2 supercells with different ratio of each type of atom and after that by the 3rd stage one can get perturbed&scaled FCC supercells with Al and Mg atoms randomly distributed. The question is that, should the FCC supercell thats been created during the 1st stage be relaxed fully(meaning both the cell and ionic positions)? Considering that the structures created during the 3rd stage of init_bulk process would be used at the model_deviation process where you run DPMD with npt or nvt ensembles to sample various configurations, untill now I havent optimized fully the structures created at the 1st stage of init_bulk. Although I think that theres no shoulds in these kind of cases, it would be very helpful with suggestions or opinions.