element:
Fe
lattice type:
diamond
modelname:
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_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 kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!


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

Optimization terminated successfully.
         Current function value: -30.396727
         Iterations: 32
         Function evaluations: 66
{'lattice_constant': 5.176472461223607, 'cohesive_energy': 3.7995908193413213, 'element': 'Fe', 'species': 'Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe', 'crystal_structure': 'diamond', 'space_group': 'Fd-3m', 'wyckoff_code': '8a', '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]]', 'iterations': 32, 'func_calls': 66, 'warnflag': 0, 'repeat': 0}