element:
Ni
lattice type:
fcc
modelname:
Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_000

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -17.687445
         Iterations: 29
         Function evaluations: 60
{'lattice_constant': 3.520013600587845, 'cohesive_energy': 4.421861221634363, 'element': 'Ni', 'species': 'Ni" "Ni" "Ni" "Ni', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 29, 'func_calls': 60, 'warnflag': 0, 'repeat': 0}