element:
Zr
lattice type:
fcc
modelname:
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_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 "compute" failed.


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


Failed to perform relaxation using initial lattice constant guess of 3.0 Angstroms
Exception message:
Calling "compute" failed.


Attempting to perform relaxation using initial lattice constant guess of 3.5 Angstroms

Optimization terminated successfully.
         Current function value: -25.755108
         Iterations: 31
         Function evaluations: 64
{'lattice_constant': 4.544524000585079, 'cohesive_energy': 6.438777010765061, 'element': 'Zr', 'species': 'Zr" "Zr" "Zr" "Zr', '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': 31, 'func_calls': 64, 'warnflag': 0, 'repeat': 0}