element:
W
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 (2.6209419999864725).  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: -170.614243
         Iterations: 34
         Function evaluations: 71
{'lattice_constant': 7.2049303829670075, 'cohesive_energy': 21.326780362183104, 'element': 'W', 'species': 'W" "W" "W" "W" "W" "W" "W" "W', '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': 34, 'func_calls': 71, 'warnflag': 0, 'repeat': 0}