element:
Sc
lattice type:
diamond
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 (2.750377398530962).  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: -41.033583
         Iterations: 33
         Function evaluations: 68
{'lattice_constant': 7.560745292902004, 'cohesive_energy': 5.12919784724163, 'element': 'Sc', 'species': 'Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc', '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': 33, 'func_calls': 68, 'warnflag': 0, 'repeat': 0}