element:
Mo
lattice type:
diamond
modelname:
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000

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

Optimization terminated successfully.
         Current function value: -12.778228
         Iterations: 33
         Function evaluations: 68
{'lattice_constant': 6.073522090911865, 'cohesive_energy': 1.5972785450782876, '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': 33, 'func_calls': 68, 'warnflag': 0, 'repeat': 0}