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_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== 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 -3.852681 3.9440 BFGS: 1 17:52:18 -4.750143 4.7264 BFGS: 2 17:52:18 -5.812528 5.5973 BFGS: 3 17:52:18 -7.054482 6.5375 BFGS: 4 17:52:18 -8.485118 7.5090 BFGS: 5 17:52:18 -10.103466 8.4456 BFGS: 6 17:52:18 -11.891593 9.2387 BFGS: 7 17:52:18 -13.804420 9.7181 BFGS: 8 17:52:18 -15.754832 9.6243 BFGS: 9 17:52:18 -17.592764 8.5663 BFGS: 10 17:52:18 -19.074224 5.9528 BFGS: 11 17:52:18 -19.808272 0.8956 BFGS: 12 17:52:18 -19.818349 0.3411 BFGS: 13 17:52:18 -19.820000 0.0059 Minimization stalled after 14 steps. Maximum force component: 0.004199777155363904 eV/Angstrom Maximum stress component: 6.131493509351602e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[9.99999913e-01 9.99999913e-01 7.06720027e-34] [8.70097412e-08 8.70097412e-08 0.00000000e+00] [5.00000087e-01 4.99999913e-01 5.00000000e-01] [4.99999913e-01 5.00000087e-01 5.00000000e-01]] cellpar = Cell([[4.191028545555085, 7.437903059880896e-36, 8.629298529302801e-33], [-1.1351654408068113e-35, 4.191028545555085, 3.864516407406935e-20], [2.3791082175768583e-32, 5.610325614255437e-20, 5.688099999999976]]) forces = [[-4.19977716e-03 -4.19977716e-03 -3.87258344e-23] [ 4.19977716e-03 4.19977716e-03 3.87258344e-23] [ 4.19977716e-03 -4.19977716e-03 -3.87258344e-23] [-4.19977716e-03 4.19977716e-03 3.87258344e-23]] stress = [-6.13149351e-11 -6.13149351e-11 -7.54523611e-44 -2.15089658e-27 2.56470922e-43 -6.50887925e-59] energy per atom = -4.954999880245836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0