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 12:12:24 -21.921427 68.498494 BFGS: 1 12:12:24 -34.887115 34.003213 BFGS: 2 12:12:24 -34.642233 14.256161 BFGS: 3 12:12:24 -35.631671 15.791165 BFGS: 4 12:12:24 -31.865418 61.898970 BFGS: 5 12:12:24 -36.229915 9.671858 BFGS: 6 12:12:24 -36.367979 1.566840 BFGS: 7 12:12:24 -36.370989 0.413316 BFGS: 8 12:12:24 -36.371324 0.062293 BFGS: 9 12:12:24 -36.371750 0.185155 BFGS: 10 12:12:24 -36.373441 0.779891 BFGS: 11 12:12:24 -36.377408 1.505804 BFGS: 12 12:12:24 -36.384128 1.927009 BFGS: 13 12:12:24 -36.391167 1.917455 BFGS: 14 12:12:24 -36.397908 1.611608 BFGS: 15 12:12:24 -36.403409 1.048094 BFGS: 16 12:12:24 -36.406341 0.222025 BFGS: 17 12:12:24 -36.406467 0.085979 BFGS: 18 12:12:24 -36.406503 0.036440 BFGS: 19 12:12:24 -36.406557 0.037834 BFGS: 20 12:12:24 -36.406770 0.120902 BFGS: 21 12:12:24 -36.407166 0.146249 BFGS: 22 12:12:24 -36.407956 0.046880 BFGS: 23 12:12:24 -36.408963 0.211897 BFGS: 24 12:12:24 -36.410125 0.583859 BFGS: 25 12:12:24 -36.411213 1.077957 BFGS: 26 12:12:24 -36.412027 1.373430 BFGS: 27 12:12:24 -36.413553 1.493181 BFGS: 28 12:12:24 -36.416713 1.264918 BFGS: 29 12:12:24 -36.419825 0.465317 BFGS: 30 12:12:24 -36.420730 0.323898 BFGS: 31 12:12:24 -36.421177 0.008886 BFGS: 32 12:12:24 -36.421192 0.061766 BFGS: 33 12:12:24 -36.421197 0.006030 BFGS: 34 12:12:24 -36.421198 0.000151 BFGS: 35 12:12:24 -36.421198 0.000372 BFGS: 36 12:12:24 -36.421198 0.000039 BFGS: 37 12:12:25 -36.421198 0.000001 BFGS: 38 12:12:25 -36.421198 0.000000 Minimization converged after 38 steps. Maximum force component: 1.1183852784553876e-09 eV/Angstrom Maximum stress component: 6.233178274712905e-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] [2.14952492e-01 2.14952492e-01 3.95842872e-33] [7.85047508e-01 7.85047508e-01 1.82696710e-33] [2.85047508e-01 7.14952492e-01 5.00000000e-01] [7.14952492e-01 2.85047508e-01 5.00000000e-01]] cellpar = Cell([[4.107592472293954, -6.768718840279782e-33, -2.300978708015648e-32], [-7.453271585480592e-33, 4.10759247229395, -2.087200817618365e-17], [-1.8908043454588044e-32, -2.187806752639446e-17, 5.060005579480111]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.11838528e-09 1.11838528e-09 -5.68287795e-27] [-1.11838528e-09 -1.11838528e-09 5.68288574e-27] [-1.11838528e-09 1.11838528e-09 -5.68288185e-27] [ 1.11838528e-09 -1.11838528e-09 5.68287795e-27]] stress = [-6.23317827e-11 -6.23317827e-11 -2.14693353e-11 1.27650192e-26 -1.11176826e-43 1.36487311e-60] energy per atom = -5.962733271581627 =============================================== ==== 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 12:12:26 -22.212828 68.495460 BFGS: 1 12:12:26 -35.039712 32.804611 BFGS: 2 12:12:26 -34.816593 14.753989 BFGS: 3 12:12:26 -35.795795 15.309706 BFGS: 4 12:12:26 -30.829489 61.413456 BFGS: 5 12:12:26 -36.333085 6.579969 BFGS: 6 12:12:26 -36.391094 0.281013 BFGS: 7 12:12:26 -36.391350 0.071099 BFGS: 8 12:12:26 -36.391856 0.265418 BFGS: 9 12:12:26 -36.393824 0.892601 BFGS: 10 12:12:26 -36.398397 1.617157 BFGS: 11 12:12:26 -36.404879 1.906955 BFGS: 12 12:12:26 -36.411280 1.770486 BFGS: 13 12:12:26 -36.416589 1.313793 BFGS: 14 12:12:26 -36.419378 0.531044 BFGS: 15 12:12:26 -36.419550 0.272162 BFGS: 16 12:12:26 -36.419683 0.152218 BFGS: 17 12:12:26 -36.419815 0.048695 BFGS: 18 12:12:26 -36.419820 0.031630 BFGS: 19 12:12:26 -36.419854 0.063883 BFGS: 20 12:12:26 -36.419911 0.156216 BFGS: 21 12:12:26 -36.420079 0.312868 BFGS: 22 12:12:26 -36.420428 0.457962 BFGS: 23 12:12:26 -36.420935 0.417841 BFGS: 24 12:12:26 -36.421110 0.145764 BFGS: 25 12:12:26 -36.421170 0.126143 BFGS: 26 12:12:26 -36.421197 0.015280 BFGS: 27 12:12:26 -36.421198 0.002654 BFGS: 28 12:12:26 -36.421198 0.000012 BFGS: 29 12:12:26 -36.421198 0.000002 BFGS: 30 12:12:26 -36.421198 0.000000 BFGS: 31 12:12:26 -36.421198 0.000000 Minimization converged after 31 steps. Maximum force component: 3.7817188163002174e-10 eV/Angstrom Maximum stress component: 1.2810242359567492e-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 6.08989034e-34] [2.14952492e-01 2.14952492e-01 5.78539582e-33] [7.14952492e-01 2.85047508e-01 5.00000000e-01] [2.85047508e-01 7.14952492e-01 5.00000000e-01]] cellpar = Cell([[4.10759247271057, 1.0672186526055463e-34, -9.619794505735651e-32], [4.321486035578795e-35, 4.107592472710569, -1.9416008094650466e-17], [-1.0545539867561015e-32, -2.1403452367068677e-17, 5.060005580403821]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.78171882e-10 -3.78171882e-10 1.78759613e-27] [ 3.78171882e-10 3.78171882e-10 -1.78757177e-27] [ 3.78171882e-10 -3.78171882e-10 1.78757664e-27] [-3.78171882e-10 3.78171882e-10 -1.78758249e-27]] stress = [-1.28102424e-11 -1.28102424e-11 1.91641752e-13 -1.73876560e-27 -4.74429954e-33 8.01673778e-49] energy per atom = -5.962733271581605 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0