element:
Al
lattice type:
fcc
modelname:
EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_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


Failed to perform relaxation using initial lattice constant guess of 3.0 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 3.5 Angstroms

Optimization terminated successfully.
         Current function value: -13.247353
         Iterations: 29
         Function evaluations: 61
{'lattice_constant': 4.044527357816695, 'cohesive_energy': 3.3118383538599687, 'element': 'Al', 'species': 'Al" "Al" "Al" "Al', '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': 29, 'func_calls': 61, 'warnflag': 0, 'repeat': 0}