element:
Ti
lattice type:
diamond
modelname:
EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_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: -26.753008
         Iterations: 31
         Function evaluations: 64
{'lattice_constant': 5.6968445420265255, 'cohesive_energy': 3.344126035242039, 'element': 'Ti', 'species': 'Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti', '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': 31, 'func_calls': 64, 'warnflag': 0, 'repeat': 0}