element:
user01
lattice type:
fcc
modelname:
TIDP_RajanWarnerCurtin_2016B_User01__MO_217710069583_001

Detected that energy at a lattice constant of 2.5 Angstroms was equal to the isolated energy (i.e. no interactions). Shrinking box until energy becomes non-trivial...


Attempting to perform relaxation using initial lattice constant guess of 1.25 Angstroms

Optimization terminated successfully.
         Current function value: -24.000000
         Iterations: 26
         Function evaluations: 52
{'lattice_constant': 1.4142135605216026, 'cohesive_energy': 6.0, 'element': 'user01', 'species': 'user01" "user01" "user01" "user01', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 26, 'func_calls': 52, 'warnflag': 0, 'repeat': 0}