element:
Se
lattice type:
fcc
modelname:
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001

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

Optimization terminated successfully.
         Current function value: -20.870245
         Iterations: 30
         Function evaluations: 60
{'lattice_constant': 4.010436445474625, 'cohesive_energy': 5.217561158566857, 'element': 'Se', 'species': 'Se" "Se" "Se" "Se', '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': 30, 'func_calls': 60, 'warnflag': 0, 'repeat': 0}