element:
W
lattice type:
diamond
modelname:
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001

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

Optimization terminated successfully.
         Current function value: -44.144787
         Iterations: 33
         Function evaluations: 67
{'lattice_constant': 6.080819204449654, 'cohesive_energy': 5.51809833478548, 'element': 'W', 'species': 'W" "W" "W" "W" "W" "W" "W" "W', 'crystal_structure': 'diamond', 'space_group': 'Fd-3m', 'wyckoff_code': '8a', '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]]', 'iterations': 33, 'func_calls': 67, 'warnflag': 0, 'repeat': 0}