element:
Si
lattice type:
bcc
modelname:
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000

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

Optimization terminated successfully.
         Current function value: -5.550640
         Iterations: 28
         Function evaluations: 59
{'lattice_constant': 3.089676856994629, 'cohesive_energy': 2.7753199264363104, 'element': 'Si', 'species': 'Si" "Si', 'crystal_structure': 'bcc', 'space_group': 'Im-3m', 'wyckoff_code': '2a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'iterations': 28, 'func_calls': 59, 'warnflag': 0, 'repeat': 0}