element:
H
lattice type:
bcc
modelname:
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000

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: -1.020677
         Iterations: 29
         Function evaluations: 58
{'lattice_constant': 2.0250837206840515, 'cohesive_energy': 0.510338407047188, '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': 29, 'func_calls': 58, 'warnflag': 0, 'repeat': 0}