element=lattice type=modelname=Al bcc Sim_LAMMPS_AGNI_BotuBatraChapman_2017_Al__SM_666183636896_000

Detected that energy at a lattice constant of 2.5 Angstroms was equal to isolated energy (i.e. no interactions). Shrinking box until significant forces are present...


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


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


Attempting to perform relaxation using initial lattice constant guess of 2.25 Angstroms

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 25
         Function evaluations: 74
{'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'repeat': 0, 'cohesive_energy': -0.0, 'space_group': 'Im-3m', 'element': 'Al', 'lattice_constant': 2.25, 'wyckoff_code': '2a', 'crystal_structure': 'bcc', 'iterations': 25, 'warnflag': 0, 'species': 'Al" "Al', 'func_calls': 74}