element:
Ca
lattice type:
diamond
modelname:
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_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 ([2.5]) below the minimum allowed value (2.529869601159547).  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: -6.368884
         Iterations: 33
         Function evaluations: 69
{'lattice_constant': 8.39454288482667, 'cohesive_energy': 0.7961104871657618, 'element': 'Ca', 'species': 'Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca', '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': 69, 'warnflag': 0, 'repeat': 0}