element:
Fe
lattice type:
fcc
modelname:
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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

Optimization terminated successfully.
         Current function value: -16.190916
         Iterations: 27
         Function evaluations: 57
{'lattice_constant': 3.548374074697496, 'cohesive_energy': 4.047728912402672, 'element': 'Fe', 'species': 'Fe" "Fe" "Fe" "Fe', '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': 27, 'func_calls': 57, 'warnflag': 0, 'repeat': 0}