element(s): ['N'] AFLOW prototype label: A_tP4_136_f Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2482', '1.3389436', '0.092623864'] model name: Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 17:52:18 -19.819276 0.2452 BFGS: 1 17:52:18 -19.818408 0.3689 BFGS: 2 17:52:18 -19.820000 0.0031 BFGS: 3 17:52:18 -19.820000 0.0000 BFGS: 4 17:52:18 -19.820000 0.0000 Minimization converged after 4 steps. Maximum force component: 2.8298376975044444e-09 eV/Angstrom Maximum stress component: 4.328213896614486e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[9.23881354e-02 9.23881354e-02 1.06937438e-33] [9.07611865e-01 9.07611865e-01 0.00000000e+00] [4.07611865e-01 5.92388135e-01 5.00000000e-01] [5.92388135e-01 4.07611865e-01 5.00000000e-01]] cellpar = Cell([[4.247777724649686, 1.1071953306644217e-38, -1.0931097406271519e-74], [1.1066547619091465e-38, 4.247777724649686, 4.353909562696203e-44], [2.000849819697831e-45, 5.83021857832213e-44, 5.688099999999996]]) forces = [[ 2.82983770e-09 2.82983770e-09 -1.94594897e-48] [-2.82983770e-09 -2.82983770e-09 1.94594897e-48] [-2.82983770e-09 2.82983770e-09 -1.94594897e-48] [ 2.82983770e-09 -2.82983770e-09 1.94594897e-48]] stress = [-4.32821390e-11 -4.32821390e-11 -1.21302390e-55 2.29133736e-33 1.52249538e-56 -1.73226182e-65] energy per atom = -4.955000000000002 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0