element:
Th
lattice type:
fcc
modelname:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003

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 ([2.5]) below the minimum allowed value (2.64276000142694).  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: -77.024448
         Iterations: 34
         Function evaluations: 70
{'lattice_constant': 5.666074258089072, 'cohesive_energy': 19.256111933497834, 'element': 'Th', 'species': 'Th" "Th" "Th" "Th', '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': 34, 'func_calls': 70, 'warnflag': 0, 'repeat': 0}