element:
Mg
lattice type:
fcc
modelname:
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mg__MO_894868634445_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
Exception message:
Calling "kim_model.compute" failed.



Attempting to perform relaxation using initial lattice constant guess of 3.0 Angstroms

Optimization terminated successfully.
         Current function value: -6.195679
         Iterations: 37
         Function evaluations: 75
{'lattice_constant': 4.520238071680074, 'cohesive_energy': 1.5489197278349653, 'element': 'Mg', 'species': 'Mg" "Mg" "Mg" "Mg', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 37, 'func_calls': 75, 'warnflag': 0, 'repeat': 0}