element:
H
lattice type:
bcc
modelname:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003

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 2.5 Angstroms


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


Attempting to perform relaxation using initial lattice constant guess of 2.25 Angstroms


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


Attempting to perform relaxation using initial lattice constant guess of 2.0 Angstroms

Optimization terminated successfully.
         Current function value: -71.287443
         Iterations: 32
         Function evaluations: 64
{'lattice_constant': 0.6824253320693958, 'cohesive_energy': 35.64372161047947, 'element': 'H', 'species': 'H" "H', 'crystal_structure': 'bcc', 'space_group': 'Im-3m', 'wyckoff_code': '2a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'iterations': 32, 'func_calls': 64, 'warnflag': 0, 'repeat': 0}