element:
Ti
lattice type:
diamond
modelname:
EAM_Dynamo_MendelevUnderwoodAckland_2016pset2_Ti__MO_938747375043_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: -33.730140
         Iterations: 31
         Function evaluations: 63
{'lattice_constant': 5.661174917221077, 'cohesive_energy': 4.216267483570049, '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': 63, 'warnflag': 0, 'repeat': 0}