element:
As
lattice type:
diamond
modelname:
Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_000

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

Optimization terminated successfully.
         Current function value: -20.009545
         Iterations: 33
         Function evaluations: 68
{'lattice_constant': 5.973438501358032, 'cohesive_energy': 2.501193141276, 'element': 'As', 'species': 'As" "As" "As" "As" "As" "As" "As" "As', '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': 68, 'warnflag': 0, 'repeat': 0}