element:
N
lattice type:
sc
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 1.25 Angstroms

Optimization terminated successfully.
         Current function value: -2.447045
         Iterations: 29
         Function evaluations: 58
{'lattice_constant': 1.9420241191983223, 'cohesive_energy': 2.447044912246727, 'element': 'N', 'species': 'N', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 29, 'func_calls': 58, 'warnflag': 0, 'repeat': 0}