File: Ag_part1_optimise.py

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from ase.calculators.emt import EMT
from ase.cluster import Octahedron
from ase.optimize import BFGS

atoms = Octahedron('Ag', 5, cutoff=2)
atoms.calc = EMT()
opt = BFGS(atoms, trajectory='opt.traj')
opt.run(fmax=0.01)