element=lattice type=modelname=Re diamond EAM_Dynamo_BonnyGrigorev1Terentyev_2017_W__MO_234187151804_000

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 3.0 Angstroms

Optimization terminated successfully.
         Current function value: -37.362050
         Iterations: 32
         Function evaluations: 67
{'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]]', 'repeat': 0, 'cohesive_energy': 4.670256312021329, 'space_group': 'Fd-3m', 'element': 'Re', 'lattice_constant': 6.026041942834862, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 32, 'warnflag': 0, 'species': 'Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re', 'func_calls': 67}