element:
B
lattice type:
bcc
modelname:
Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_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 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -11.375976
         Iterations: 27
         Function evaluations: 55
{'lattice_constant': 2.150498852133751, 'cohesive_energy': 5.687988246418205, 'element': 'B', 'species': 'B" "B', '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': 27, 'func_calls': 55, 'warnflag': 0, 'repeat': 0}