element(s): ['C', 'N'] AFLOW prototype label: A3B2_cP20_221_j_g Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0912', '0.25716395', '0.15598414'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.5 0.15598414 0.15598414] [0.25716395 0.25716395 0.25716395]] spacegroup = 221 cell = [[5.0912, 0, 0], [0, 5.0912, 0], [0, 0, 5.0912]] ========================================= Step Time Energy fmax BFGS: 0 18:09:16 -120.451339 10.4684 BFGS: 1 18:09:16 -122.340855 10.4407 BFGS: 2 18:09:16 -123.856549 10.2786 BFGS: 3 18:09:16 -125.384917 10.2275 BFGS: 4 18:09:16 -126.944409 10.6288 BFGS: 5 18:09:16 -128.623153 10.7701 BFGS: 6 18:09:16 -129.689114 12.1171 BFGS: 7 18:09:16 -131.281026 11.0459 BFGS: 8 18:09:16 -132.675370 8.3726 BFGS: 9 18:09:17 -133.735640 6.1020 BFGS: 10 18:09:17 -134.517455 4.3014 BFGS: 11 18:09:17 -135.057687 2.5910 BFGS: 12 18:09:17 -135.377074 1.0139 BFGS: 13 18:09:17 -135.492643 0.3194 BFGS: 14 18:09:17 -135.498986 0.1528 BFGS: 15 18:09:17 -135.502086 0.0879 BFGS: 16 18:09:17 -135.502264 0.0335 BFGS: 17 18:09:17 -135.502280 0.0064 BFGS: 18 18:09:17 -135.502280 0.0003 BFGS: 19 18:09:17 -135.502280 0.0000 BFGS: 20 18:09:17 -135.502280 0.0000 Minimization converged after 20 steps. Maximum force component: 4.753256248863864e-09 eV/Angstrom Maximum stress component: 4.268560800915802e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.5 0.15147966 0.15147966] [0.5 0.84852034 0.15147966] [0.5 0.15147966 0.84852034] [0.5 0.84852034 0.84852034] [0.15147966 0.5 0.15147966] [0.15147966 0.5 0.84852034] [0.84852034 0.5 0.15147966] [0.84852034 0.5 0.84852034] [0.15147966 0.15147966 0.5 ] [0.84852034 0.15147966 0.5 ] [0.15147966 0.84852034 0.5 ] [0.84852034 0.84852034 0.5 ] [0.26126386 0.26126386 0.26126386] [0.73873614 0.73873614 0.26126386] [0.73873614 0.26126386 0.73873614] [0.26126386 0.73873614 0.73873614] [0.26126386 0.26126386 0.73873614] [0.73873614 0.73873614 0.73873614] [0.26126386 0.73873614 0.26126386] [0.73873614 0.26126386 0.26126386]] cellpar = Cell([[5.259062000806925, 8.831771780154835e-33, 7.13363769186484e-33], [3.427628053245789e-33, 5.259062000806925, 2.65390121966289e-18], [-7.098652092373649e-33, 2.653901219662892e-18, 5.259062000806925]]) forces = [[-3.31795251e-42 4.75325625e-09 4.75325625e-09] [ 3.45722368e-31 -4.75325625e-09 4.75325625e-09] [ 1.72861184e-31 4.75325625e-09 -4.75325625e-09] [ 3.45722368e-31 -4.75325625e-09 -4.75325625e-09] [ 4.75325625e-09 2.39867607e-27 4.75325625e-09] [ 4.75325625e-09 -2.39908662e-27 -4.75325625e-09] [-4.75325625e-09 2.39813588e-27 4.75325625e-09] [-4.75325625e-09 -2.39856804e-27 -4.75325625e-09] [ 4.75325625e-09 4.75325625e-09 2.39865447e-27] [-4.75325625e-09 4.75325625e-09 2.39813588e-27] [ 4.75325625e-09 -4.75325625e-09 -2.39917305e-27] [-4.75325625e-09 -4.75325625e-09 -2.39865447e-27] [ 2.60036572e-09 2.60036572e-09 2.60036572e-09] [-2.60036572e-09 -2.60036572e-09 2.60036572e-09] [-2.60036572e-09 2.60036572e-09 -2.60036572e-09] [ 2.60036572e-09 -2.60036572e-09 -2.60036572e-09] [ 2.60036572e-09 2.60036572e-09 -2.60036572e-09] [-2.60036572e-09 -2.60036572e-09 -2.60036572e-09] [ 2.60036572e-09 -2.60036572e-09 2.60036572e-09] [-2.60036572e-09 2.60036572e-09 2.60036572e-09]] stress = [-4.26856080e-10 -4.26856080e-10 -4.26856080e-10 3.99565669e-28 -4.75370910e-32 3.70231373e-51] energy per atom = -6.671549988703122 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0