Dear all,
I am working on a material system with a large unit cell (84 atoms, over 2000 ų in volume). The material is chemically disordered, and I’m trying to find the ground state configuration.
To make the structure as close to cubic as possible, I have constructed a 1x1x2 supercell. This results in over 6e8 possible configurations.
Even with relatively small cut-off radii of [8.0, 6.0] for the cluster space, I still end up with 1450 parameters in the expansion. Unfortunately, due to limited computational resources, I can only afford to run DFT on ~200 structures, but the annealing procedure suggests that this is too few for a reliable cluster expansion model.
Is there any strategies that can solve this situation?
Best regards,
Zane