element=lattice type=modelname=Ni diamond EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005

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


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


Attempting to perform relaxation using initial lattice constant guess of 3.0 Angstroms

Optimization terminated successfully.
         Current function value: -24.268568
         Iterations: 31
         Function evaluations: 63
{'basis_atoms': '[[0.0 0.0 0.0] [0.25 0.25 0.25] [0.5 0.5 0.0] [0.75 0.75 0.25] [0.5 0.0 0.5] [0.75 0.25 0.75] [0.0 0.5 0.5] [0.25 0.75 0.75]]', 'repeat': 0, 'cohesive_energy': 3.0335710126080455, 'space_group': 'Fd-3m', 'element': 'Ni', 'lattice_constant': 5.222051981091505, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 31, 'warnflag': 0, 'species': 'Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni', 'func_calls': 63}