element:
Al
lattice type:
diamond
modelname:
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001

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 ([1.25]) below the minimum allowed value (1.2712220394313354).  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: -21.179730
         Iterations: 32
         Function evaluations: 66
{'lattice_constant': 6.108764773607262, 'cohesive_energy': 2.6474662893354433, 'element': 'Al', 'species': 'Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al', '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': 32, 'func_calls': 66, 'warnflag': 0, 'repeat': 0}