element(s): ['C', 'O'] AFLOW prototype label: AB2_tP6_136_a_f Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.4994', '1.0871005', '0.1845804'] Parameter values for parameter set 1: ['4.3112', '1.1971377', '0.80719967'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.1845804 0.1845804 0. ]] spacegroup = 136 cell = [[4.4994, 0, 0], [0, 4.4994, 0], [0, 0, 4.8913]] ========================================= Step Time Energy fmax BFGS: 0 13:49:24 -21.487464 68.4854 BFGS: 1 13:49:24 -34.457017 33.9744 BFGS: 2 13:49:24 -34.213650 14.2620 BFGS: 3 13:49:24 -35.199579 15.8116 BFGS: 4 13:49:24 -31.448991 61.8833 BFGS: 5 13:49:24 -35.797514 9.7433 BFGS: 6 13:49:24 -35.936899 1.6249 BFGS: 7 13:49:24 -35.939852 0.3955 BFGS: 8 13:49:24 -35.940070 0.0487 BFGS: 9 13:49:24 -35.940132 0.0517 BFGS: 10 13:49:24 -35.941059 0.5276 BFGS: 11 13:49:24 -35.942463 0.8987 BFGS: 12 13:49:24 -35.944525 1.0436 BFGS: 13 13:49:24 -35.946394 0.9096 BFGS: 14 13:49:24 -35.947766 0.5744 BFGS: 15 13:49:24 -35.948244 0.0397 BFGS: 16 13:49:24 -35.948271 0.0707 BFGS: 17 13:49:24 -35.948283 0.0377 BFGS: 18 13:49:24 -35.948287 0.0046 BFGS: 19 13:49:24 -35.948288 0.0126 BFGS: 20 13:49:24 -35.948292 0.0433 BFGS: 21 13:49:24 -35.948300 0.0847 BFGS: 22 13:49:24 -35.948324 0.1553 BFGS: 23 13:49:24 -35.948379 0.2603 BFGS: 24 13:49:24 -35.948494 0.3999 BFGS: 25 13:49:24 -35.948677 0.5084 BFGS: 26 13:49:24 -35.948947 0.4876 BFGS: 27 13:49:24 -35.949332 0.2988 BFGS: 28 13:49:24 -35.949645 0.2098 BFGS: 29 13:49:24 -35.949771 0.0733 BFGS: 30 13:49:24 -35.949747 0.2511 BFGS: 31 13:49:24 -35.949821 0.0167 BFGS: 32 13:49:24 -35.949828 0.0034 BFGS: 33 13:49:24 -35.949829 0.0104 BFGS: 34 13:49:24 -35.949829 0.0031 BFGS: 35 13:49:24 -35.949829 0.0000 BFGS: 36 13:49:24 -35.949829 0.0000 BFGS: 37 13:49:24 -35.949829 0.0000 BFGS: 38 13:49:24 -35.949829 0.0000 Minimization converged after 38 steps. Maximum force component: 7.559623999115114e-10 eV/Angstrom Maximum stress component: 2.335301880393908e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.97638101e-01 1.97638101e-01 3.04580880e-33] [8.02361899e-01 8.02361899e-01 0.00000000e+00] [3.02361899e-01 6.97638101e-01 5.00000000e-01] [6.97638101e-01 3.02361899e-01 5.00000000e-01]] cellpar = Cell([[4.467563684933791, -2.957827919295665e-34, -4.348045610278669e-32], [-4.318922223493869e-34, 4.467563684933796, -1.4923231222722294e-17], [2.882963614703434e-32, -1.2560397708749026e-17, 5.311499375435131]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.55962400e-10 -7.55962400e-10 2.52517983e-27] [ 7.55962400e-10 7.55962400e-10 -2.52517983e-27] [ 7.55962400e-10 -7.55962400e-10 2.52517983e-27] [-7.55962400e-10 7.55962400e-10 -2.52517983e-27]] stress = [2.33530188e-11 2.33530188e-11 6.91952596e-13 5.71890451e-27 2.59718315e-34 2.00241778e-49] energy per atom = -5.884171776304281 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.80719967 0.80719967 0. ]] spacegroup = 136 cell = [[4.3112, 0, 0], [0, 4.3112, 0], [0, 0, 5.1611]] ========================================= Step Time Energy fmax BFGS: 0 13:49:26 -21.758934 68.4819 BFGS: 1 13:49:26 -34.589729 32.7746 BFGS: 2 13:49:26 -34.367816 14.7608 BFGS: 3 13:49:26 -35.343795 15.3367 BFGS: 4 13:49:26 -30.482337 61.5838 BFGS: 5 13:49:26 -35.878033 6.8095 BFGS: 6 13:49:26 -35.939810 0.1222 BFGS: 7 13:49:26 -35.939893 0.0480 BFGS: 8 13:49:26 -35.940095 0.2046 BFGS: 9 13:49:26 -35.940765 0.5689 BFGS: 10 13:49:26 -35.942186 0.9819 BFGS: 11 13:49:26 -35.944763 1.2248 BFGS: 12 13:49:26 -35.947171 1.0993 BFGS: 13 13:49:26 -35.949000 0.7186 BFGS: 14 13:49:26 -35.949684 0.0935 BFGS: 15 13:49:26 -35.949718 0.1170 BFGS: 16 13:49:26 -35.949747 0.0585 BFGS: 17 13:49:26 -35.949752 0.0100 BFGS: 18 13:49:26 -35.949752 0.0014 BFGS: 19 13:49:26 -35.949752 0.0029 BFGS: 20 13:49:26 -35.949752 0.0090 BFGS: 21 13:49:26 -35.949752 0.0172 BFGS: 22 13:49:26 -35.949754 0.0309 BFGS: 23 13:49:26 -35.949758 0.0507 BFGS: 24 13:49:26 -35.949769 0.0761 BFGS: 25 13:49:26 -35.949788 0.0947 BFGS: 26 13:49:26 -35.949814 0.0783 BFGS: 27 13:49:26 -35.949828 0.0195 BFGS: 28 13:49:26 -35.949829 0.0004 BFGS: 29 13:49:26 -35.949829 0.0000 BFGS: 30 13:49:26 -35.949829 0.0000 BFGS: 31 13:49:26 -35.949829 0.0000 BFGS: 32 13:49:26 -35.949829 0.0000 BFGS: 33 13:49:26 -35.949829 0.0000 Minimization converged after 33 steps. Maximum force component: 6.314496440931771e-10 eV/Angstrom Maximum stress component: 2.3761383989855953e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.02361899e-01 8.02361899e-01 1.45038514e-34] [1.97638101e-01 1.97638101e-01 1.12404849e-33] [6.97638101e-01 3.02361899e-01 5.00000000e-01] [3.02361899e-01 6.97638101e-01 5.00000000e-01]] cellpar = Cell([[4.467563684549207, 1.492761388875366e-33, 8.57047037695488e-33], [-9.731118257016138e-34, 4.467563684549207, 4.938511161800011e-18], [4.0277512839736096e-33, 5.932707643772572e-18, 5.31149937605713]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.31449644e-10 -6.31449644e-10 -6.98005619e-28] [ 6.31449644e-10 6.31449644e-10 6.98017894e-28] [ 6.31449644e-10 -6.31449644e-10 -6.98017894e-28] [-6.31449644e-10 6.31449644e-10 6.98005619e-28]] stress = [-2.37613840e-11 -2.37613840e-11 1.70836237e-12 9.41491364e-28 1.98495685e-44 1.32105103e-60] energy per atom = -5.884171776304281 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0