element:
N
lattice type:
fcc
modelname:
Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_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 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -7.586582
         Iterations: 25
         Function evaluations: 55
{'lattice_constant': 2.6359880566596985, 'cohesive_energy': 1.8966455279972183, 'element': 'N', 'species': 'N" "N" "N" "N', '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': 25, 'func_calls': 55, 'warnflag': 0, 'repeat': 0}