element:
Ag
lattice type:
diamond
modelname:
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ag__MO_303974873468_001

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -18.347296
         Iterations: 34
         Function evaluations: 70
{'lattice_constant': 6.247465074062347, 'cohesive_energy': 2.293411961371588, 'element': 'Ag', 'species': 'Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag', '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': 70, 'warnflag': 0, 'repeat': 0}