element=lattice type=modelname=Ni diamond EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000

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: 32
         Function evaluations: 65
{'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': 3.0335710125929487, 'space_group': 'Fd-3m', 'element': 'Ni', 'lattice_constant': 5.222051990032202, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 32, 'warnflag': 0, 'species': 'Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni', 'func_calls': 65}