element:
Mo
lattice type:
diamond
modelname:
Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000

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

Optimization terminated successfully.
         Current function value: -34.703513
         Iterations: 30
         Function evaluations: 61
{'lattice_constant': 4.130772940814495, 'cohesive_energy': 4.337939177520009, 'element': 'Mo', 'species': 'Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo', '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': 30, 'func_calls': 61, 'warnflag': 0, 'repeat': 0}