element:
Si
lattice type:
sc
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: -2.965250
         Iterations: 25
         Function evaluations: 52
{'lattice_constant': 2.529620110988617, 'cohesive_energy': 2.965250158064322, 'element': 'Si', 'species': 'Si', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 25, 'func_calls': 52, 'warnflag': 0, 'repeat': 0}