element:
Ta
lattice type:
fcc
modelname:
MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_002

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:
Attempted to evaluate energy at lattice spacing ([0.75]) below the minimum allowed value (0.989999950969221).  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.


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

Optimization terminated successfully.
         Current function value: -31.437494
         Iterations: 29
         Function evaluations: 60
{'lattice_constant': 4.268991279602053, 'cohesive_energy': 7.859373605582646, 'element': 'Ta', 'species': 'Ta" "Ta" "Ta" "Ta', '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': 60, 'warnflag': 0, 'repeat': 0}