element(s): ['N'] AFLOW prototype label: A_cP8_205_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8863', '0.054565089'] model name: Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.05456509 0.05456509 0.05456509]] spacegroup = 205 cell = [[5.8863, 0, 0], [0, 5.8863, 0], [0, 0, 5.8863]] ========================================= Step Time Energy fmax BFGS: 0 14:25:38 -39.638850 0.2188 BFGS: 1 14:25:38 -39.637672 0.3151 BFGS: 2 14:25:38 -39.640000 0.0024 BFGS: 3 14:25:38 -39.640000 0.0000 BFGS: 4 14:25:38 -39.640000 0.0000 Minimization converged after 4 steps. Maximum force component: 1.2554313144619302e-09 eV/Angstrom Maximum stress component: 1.5780745938962737e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.05443812 0.05443812 0.05443812] [0.44556188 0.94556188 0.55443812] [0.94556188 0.55443812 0.44556188] [0.55443812 0.44556188 0.94556188] [0.94556188 0.94556188 0.94556188] [0.55443812 0.05443812 0.44556188] [0.05443812 0.44556188 0.55443812] [0.44556188 0.55443812 0.05443812]] cellpar = Cell([[5.8861219720807565, -6.81608752807013e-37, 0.0], [-1.1077383895266282e-36, 5.8861219720807565, 0.0], [0.0, 0.0, 5.8861219720807565]]) forces = [[ 1.25543131e-09 1.25543131e-09 1.25543131e-09] [-1.25543131e-09 -1.25543131e-09 1.25543131e-09] [-1.25543131e-09 1.25543131e-09 -1.25543131e-09] [ 1.25543131e-09 -1.25543131e-09 -1.25543131e-09] [-1.25543131e-09 -1.25543131e-09 -1.25543131e-09] [ 1.25543131e-09 1.25543131e-09 -1.25543131e-09] [ 1.25543131e-09 -1.25543131e-09 1.25543131e-09] [-1.25543131e-09 1.25543131e-09 1.25543131e-09]] stress = [-1.57807459e-11 -1.57807459e-11 -1.57807459e-11 0.00000000e+00 0.00000000e+00 1.89740776e-33] energy per atom = -4.955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0