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_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== 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 13:51:28 -21.921427 68.4985 BFGS: 1 13:51:28 -34.887115 34.0032 BFGS: 2 13:51:28 -34.642233 14.2562 BFGS: 3 13:51:28 -35.631671 15.7912 BFGS: 4 13:51:28 -31.865418 61.8990 BFGS: 5 13:51:28 -36.229915 9.6719 BFGS: 6 13:51:28 -36.367979 1.5668 BFGS: 7 13:51:28 -36.370989 0.4133 BFGS: 8 13:51:28 -36.371324 0.0623 BFGS: 9 13:51:28 -36.371750 0.1852 BFGS: 10 13:51:28 -36.373441 0.7799 BFGS: 11 13:51:28 -36.377408 1.5058 BFGS: 12 13:51:28 -36.384128 1.9270 BFGS: 13 13:51:28 -36.391167 1.9175 BFGS: 14 13:51:28 -36.397908 1.6116 BFGS: 15 13:51:28 -36.403409 1.0481 BFGS: 16 13:51:28 -36.406341 0.2220 BFGS: 17 13:51:28 -36.406467 0.0860 BFGS: 18 13:51:28 -36.406503 0.0364 BFGS: 19 13:51:28 -36.406557 0.0378 BFGS: 20 13:51:28 -36.406770 0.1209 BFGS: 21 13:51:28 -36.407166 0.1462 BFGS: 22 13:51:28 -36.407956 0.0469 BFGS: 23 13:51:28 -36.408963 0.2119 BFGS: 24 13:51:28 -36.410125 0.5839 BFGS: 25 13:51:28 -36.411213 1.0780 BFGS: 26 13:51:28 -36.412027 1.3734 BFGS: 27 13:51:28 -36.413553 1.4932 BFGS: 28 13:51:28 -36.416713 1.2649 BFGS: 29 13:51:28 -36.419825 0.4653 BFGS: 30 13:51:28 -36.420730 0.3239 BFGS: 31 13:51:28 -36.421177 0.0089 BFGS: 32 13:51:28 -36.421192 0.0618 BFGS: 33 13:51:28 -36.421197 0.0060 BFGS: 34 13:51:28 -36.421198 0.0002 BFGS: 35 13:51:28 -36.421198 0.0004 BFGS: 36 13:51:28 -36.421198 0.0000 BFGS: 37 13:51:28 -36.421198 0.0000 BFGS: 38 13:51:28 -36.421198 0.0000 Minimization converged after 38 steps. Maximum force component: 1.1180909385337581e-09 eV/Angstrom Maximum stress component: 6.231845504291036e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.21495249 0.21495249 0. ] [0.78504751 0.78504751 0. ] [0.28504751 0.71495249 0.5 ] [0.71495249 0.28504751 0.5 ]] cellpar = Cell([[4.107592472294027, -9.539291403838507e-34, -1.97611571345087e-31], [-8.233634074433236e-34, 4.107592472294028, -4.540989882654343e-17], [-1.101139722674243e-33, -4.6554636856562105e-17, 5.060005579480035]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.11809094e-09 1.11809094e-09 -1.23606099e-26] [-1.11809094e-09 -1.11809094e-09 1.23606372e-26] [-1.11809094e-09 1.11809094e-09 -1.23606372e-26] [ 1.11809094e-09 -1.11809094e-09 1.23606177e-26]] stress = [-6.23184550e-11 -6.23184550e-11 -2.14685086e-11 1.46459242e-26 -2.37214977e-33 7.09917211e-49] energy per atom = -5.962733271581617 =============================================== ==== 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 13:51:29 -22.212828 68.4955 BFGS: 1 13:51:29 -35.039712 32.8046 BFGS: 2 13:51:29 -34.816593 14.7540 BFGS: 3 13:51:29 -35.795795 15.3097 BFGS: 4 13:51:29 -30.829489 61.4135 BFGS: 5 13:51:29 -36.333085 6.5800 BFGS: 6 13:51:29 -36.391094 0.2810 BFGS: 7 13:51:29 -36.391350 0.0711 BFGS: 8 13:51:29 -36.391856 0.2654 BFGS: 9 13:51:29 -36.393824 0.8926 BFGS: 10 13:51:29 -36.398397 1.6172 BFGS: 11 13:51:29 -36.404879 1.9070 BFGS: 12 13:51:29 -36.411280 1.7705 BFGS: 13 13:51:29 -36.416589 1.3138 BFGS: 14 13:51:29 -36.419378 0.5310 BFGS: 15 13:51:29 -36.419550 0.2722 BFGS: 16 13:51:29 -36.419683 0.1522 BFGS: 17 13:51:29 -36.419815 0.0487 BFGS: 18 13:51:30 -36.419820 0.0316 BFGS: 19 13:51:30 -36.419854 0.0639 BFGS: 20 13:51:30 -36.419911 0.1562 BFGS: 21 13:51:30 -36.420079 0.3129 BFGS: 22 13:51:30 -36.420428 0.4580 BFGS: 23 13:51:30 -36.420935 0.4178 BFGS: 24 13:51:30 -36.421110 0.1458 BFGS: 25 13:51:30 -36.421170 0.1261 BFGS: 26 13:51:30 -36.421197 0.0153 BFGS: 27 13:51:30 -36.421198 0.0027 BFGS: 28 13:51:30 -36.421198 0.0000 BFGS: 29 13:51:30 -36.421198 0.0000 BFGS: 30 13:51:30 -36.421198 0.0000 BFGS: 31 13:51:30 -36.421198 0.0000 Minimization converged after 31 steps. Maximum force component: 3.7859814526527985e-10 eV/Angstrom Maximum stress component: 1.2825726756924501e-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] [7.85047508e-01 7.85047508e-01 0.00000000e+00] [2.14952492e-01 2.14952492e-01 1.29410170e-33] [7.14952492e-01 2.85047508e-01 5.00000000e-01] [2.85047508e-01 7.14952492e-01 5.00000000e-01]] cellpar = Cell([[4.107592472710585, 1.274695428652642e-33, 1.2485040070008491e-31], [1.7312516304355277e-33, 4.107592472710585, -5.307596843003631e-18], [-3.471952650854215e-32, -5.537702715841789e-18, 5.060005580403931]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.78598145e-10 -3.78598145e-10 4.89171757e-28] [ 3.78598145e-10 3.78598145e-10 -4.89202942e-28] [ 3.78598145e-10 -3.78598145e-10 4.89202942e-28] [-3.78598145e-10 3.78598145e-10 -4.89187349e-28]] stress = [-1.28257268e-11 -1.28257268e-11 1.92588756e-13 2.51895391e-27 -5.93037443e-34 -7.06160475e-50] energy per atom = -5.962733271581591 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0