element(s): ['C', 'O'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4189', '1.0212949', '1.1326801', '0.18508616', '0.18705273'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.18508616 0.18705273 0. ]] spacegroup = 58 cell = [[4.4189, 0, 0], [0, 4.513, 0], [0, 0, 5.0052]] ========================================= Step Time Energy fmax BFGS: 0 14:33:22 -29.535296 27.721366 BFGS: 1 14:33:22 -34.477267 11.614655 BFGS: 2 14:33:22 -35.172216 1.194034 BFGS: 3 14:33:22 -35.172999 1.074585 BFGS: 4 14:33:22 -35.176949 0.089306 BFGS: 5 14:33:22 -35.177168 0.088536 BFGS: 6 14:33:22 -35.181604 0.629561 BFGS: 7 14:33:22 -35.186404 0.879044 BFGS: 8 14:33:22 -35.190952 0.841771 BFGS: 9 14:33:22 -35.194744 0.631613 BFGS: 10 14:33:22 -35.197151 0.311992 BFGS: 11 14:33:22 -35.197774 0.034079 BFGS: 12 14:33:22 -35.197782 0.002017 BFGS: 13 14:33:22 -35.197782 0.002060 BFGS: 14 14:33:22 -35.197781 0.002186 BFGS: 15 14:33:22 -35.197781 0.006413 BFGS: 16 14:33:22 -35.197783 0.017164 BFGS: 17 14:33:22 -35.197788 0.031946 BFGS: 18 14:33:22 -35.197804 0.052721 BFGS: 19 14:33:22 -35.197838 0.069036 BFGS: 20 14:33:22 -35.197888 0.060404 BFGS: 21 14:33:22 -35.197924 0.033927 BFGS: 22 14:33:22 -35.197938 0.014928 BFGS: 23 14:33:22 -35.197942 0.003168 BFGS: 24 14:33:22 -35.197943 0.005841 BFGS: 25 14:33:22 -35.197945 0.012734 BFGS: 26 14:33:22 -35.197949 0.023261 BFGS: 27 14:33:22 -35.197960 0.037224 BFGS: 28 14:33:23 -35.197984 0.048046 BFGS: 29 14:33:23 -35.198014 0.045552 BFGS: 30 14:33:23 -35.198034 0.033821 BFGS: 31 14:33:23 -35.198045 0.013831 BFGS: 32 14:33:23 -35.198048 0.002036 BFGS: 33 14:33:23 -35.198047 0.000251 BFGS: 34 14:33:23 -35.198047 0.000083 BFGS: 35 14:33:23 -35.198047 0.000030 BFGS: 36 14:33:23 -35.198047 0.000032 BFGS: 37 14:33:23 -35.198047 0.000041 BFGS: 38 14:33:23 -35.198047 0.000073 BFGS: 39 14:33:23 -35.198047 0.000134 BFGS: 40 14:33:23 -35.198047 0.000229 BFGS: 41 14:33:23 -35.198047 0.000389 BFGS: 42 14:33:23 -35.198047 0.000666 BFGS: 43 14:33:23 -35.198047 0.001262 BFGS: 44 14:33:23 -35.198047 0.003039 BFGS: 45 14:33:23 -35.198047 0.006753 BFGS: 46 14:33:23 -35.198048 0.007438 BFGS: 47 14:33:23 -35.198050 0.003094 BFGS: 48 14:33:23 -35.198050 0.008920 BFGS: 49 14:33:23 -35.198050 0.002866 BFGS: 50 14:33:23 -35.198050 0.000911 BFGS: 51 14:33:23 -35.198050 0.001826 BFGS: 52 14:33:23 -35.198050 0.001026 BFGS: 53 14:33:23 -35.198050 0.000338 BFGS: 54 14:33:23 -35.198050 0.000011 BFGS: 55 14:33:23 -35.198050 0.000015 BFGS: 56 14:33:23 -35.198050 0.000007 BFGS: 57 14:33:23 -35.198050 0.000000 Minimization converged after 57 steps. Maximum force component: 5.091969131040002e-09 eV/Angstrom Maximum stress component: 4.1771444154299286e-10 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 ] [0.18930646 0.19234985 0. ] [0.81069354 0.80765015 0. ] [0.31069354 0.69234985 0.5 ] [0.68930646 0.30765015 0.5 ]] cellpar = Cell([[4.605753434113769, -8.149854838960914e-35, 0.0], [5.435693456339447e-35, 4.777147015706188, 0.0], [0.0, 0.0, 5.141822397681041]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.09196913e-09 3.05977010e-09 0.00000000e+00] [-5.09196913e-09 -3.05977010e-09 -3.96111589e-33] [-5.09196913e-09 3.05977010e-09 7.92223178e-33] [ 5.09196913e-09 -3.05977010e-09 0.00000000e+00]] stress = [-3.57399238e-10 -4.17714442e-10 -2.78336269e-10 0.00000000e+00 0.00000000e+00 -1.43413863e-31] energy per atom = -5.773955885483144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0