element=lattice type=modelname=Mn diamond EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms

* Error (Neighbor List) : "Cannot invert cell matrix. Determinant is 0." : 92:kimpy/neighlist/helper.hpp

Failed to perform relaxation using initial lattice constant guess of 2.5 Angstroms


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

* Error (Neighbor List) : "Cannot invert cell matrix. Determinant is 0." : 92:kimpy/neighlist/helper.hpp

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


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

* Error (Neighbor List) : "Cannot invert cell matrix. Determinant is 0." : 92:kimpy/neighlist/helper.hpp

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


Attempting to perform relaxation using initial lattice constant guess of 4.0 Angstroms

Optimization terminated successfully.
         Current function value: -56.731140
         Iterations: 27
         Function evaluations: 58
{'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]]', 'repeat': 0, 'cohesive_energy': 7.091392446279577, 'space_group': 'Fd-3m', 'element': 'Mn', 'lattice_constant': 4.446976971626283, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 27, 'warnflag': 0, 'species': 'Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn', 'func_calls': 58}