element:
Ta
lattice type:
fcc
modelname:
Sim_LAMMPS_Hybrid_DuanXieGuo_2019__SM_016305073020_000

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

Optimization terminated successfully.
         Current function value: -0.028290
         Iterations: 31
         Function evaluations: 62
{'lattice_constant': 4.121925555169582, 'cohesive_energy': 0.007072482865908226, 'element': 'Ta', 'species': 'Ta" "Ta" "Ta" "Ta', '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': 31, 'func_calls': 62, 'warnflag': 0, 'repeat': 0}