element=lattice type=modelname=user01 fcc TIDP_RajanWarnerCurtin_2016C_User01__MO_072437275969_000

Detected that energy at a lattice constant of 2.5 Angstroms was equal to isolated energy (i.e. no interactions). Shrinking box until significant forces are present...


Attempting to perform relaxation using initial lattice constant guess of 1.25 Angstroms

Optimization terminated successfully.
         Current function value: -24.000000
         Iterations: 27
         Function evaluations: 54
{'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]]', 'repeat': 0, 'cohesive_energy': 6.0, 'space_group': 'Fm-3m', 'element': 'user01', 'lattice_constant': 1.4142135605216026, 'wyckoff_code': '4a', 'crystal_structure': 'fcc', 'iterations': 27, 'warnflag': 0, 'species': 'user01" "user01" "user01" "user01', 'func_calls': 54}