element=lattice type=modelname=Al diamond EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_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: -19.806632
         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': 2.4758290491775456, 'space_group': 'Fd-3m', 'element': 'Al', 'lattice_constant': 5.63156476914883, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 31, 'warnflag': 0, 'species': 'Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al', 'func_calls': 63}