element(s): ['Ce', 'O'] AFLOW prototype label: A2B3_mC10_12_i_ai Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8387', '0.57525553', '0.89707108', '90.2348', '0.33327696', '0.75272303', '0.33353379', '0.3535177'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O', 'O'] representative atom coordinates = [[0.66672304 0. 0.24727697] [0. 0. 0. ] [0.66646621 0. 0.6464823 ]] spacegroup = 12 cell = [[6.8387, 0, 0], [0, 3.934, 0], [-0.025140542993783, 0, 6.1347484865394]] ========================================= Step Time Energy fmax BFGS: 0 15:14:18 -68.675637 1.8286 BFGS: 1 15:14:18 -68.795114 1.7354 BFGS: 2 15:14:18 -68.994412 1.5486 BFGS: 3 15:14:18 -69.161511 1.3532 BFGS: 4 15:14:18 -69.299773 1.1501 BFGS: 5 15:14:18 -69.411605 0.9446 BFGS: 6 15:14:19 -69.498939 0.7373 BFGS: 7 15:14:19 -69.563471 0.5282 BFGS: 8 15:14:19 -69.606760 0.3204 BFGS: 9 15:14:19 -69.630727 0.3671 BFGS: 10 15:14:19 -69.638074 0.3924 BFGS: 11 15:14:19 -69.643141 0.3676 BFGS: 12 15:14:19 -69.648595 0.3022 BFGS: 13 15:14:19 -69.654442 0.2475 BFGS: 14 15:14:19 -69.662717 0.2809 BFGS: 15 15:14:19 -69.670465 0.2269 BFGS: 16 15:14:19 -69.676141 0.0928 BFGS: 17 15:14:19 -69.677447 0.0489 BFGS: 18 15:14:19 -69.677919 0.0403 BFGS: 19 15:14:19 -69.678092 0.0303 BFGS: 20 15:14:19 -69.678267 0.0209 BFGS: 21 15:14:19 -69.678306 0.0192 BFGS: 22 15:14:19 -69.678305 0.0169 BFGS: 23 15:14:19 -69.678312 0.0157 BFGS: 24 15:14:19 -69.678342 0.0183 BFGS: 25 15:14:19 -69.678426 0.0226 BFGS: 26 15:14:19 -69.678659 0.0381 BFGS: 27 15:14:19 -69.679402 0.0917 BFGS: 28 15:14:19 -69.680699 0.1679 BFGS: 29 15:14:19 -69.682008 0.2385 BFGS: 30 15:14:19 -69.683373 0.3021 BFGS: 31 15:14:19 -69.685313 0.3542 BFGS: 32 15:14:20 -69.688723 0.3889 BFGS: 33 15:14:20 -69.694629 0.3980 BFGS: 34 15:14:20 -69.704544 0.3634 BFGS: 35 15:14:20 -69.720040 0.2238 BFGS: 36 15:14:20 -69.727377 0.1516 BFGS: 37 15:14:20 -69.730508 0.1558 BFGS: 38 15:14:20 -69.734536 0.1442 BFGS: 39 15:14:20 -69.737373 0.1166 BFGS: 40 15:14:20 -69.740170 0.0852 BFGS: 41 15:14:20 -69.741456 0.0455 BFGS: 42 15:14:20 -69.742032 0.0282 BFGS: 43 15:14:20 -69.742139 0.0283 BFGS: 44 15:14:20 -69.742175 0.0284 BFGS: 45 15:14:20 -69.742390 0.0248 BFGS: 46 15:14:20 -69.742502 0.0170 BFGS: 47 15:14:20 -69.742561 0.0052 BFGS: 48 15:14:20 -69.742562 0.0014 BFGS: 49 15:14:20 -69.742561 0.0003 BFGS: 50 15:14:20 -69.742560 0.0001 BFGS: 51 15:14:20 -69.742560 0.0000 BFGS: 52 15:14:20 -69.742560 0.0000 BFGS: 53 15:14:20 -69.742560 0.0000 BFGS: 54 15:14:20 -69.742560 0.0000 BFGS: 55 15:14:20 -69.742560 0.0000 Minimization converged after 55 steps. Maximum force component: 4.069008941122955e-09 eV/Angstrom Maximum stress component: 1.8632188208956096e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.42141277e-01 4.24671818e-34 2.52779960e-01] [3.57858723e-01 8.49343636e-34 7.47220040e-01] [1.42141277e-01 5.00000000e-01 2.52779960e-01] [8.57858723e-01 5.00000000e-01 7.47220040e-01] [6.44054287e-17 1.88592172e-48 1.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [6.74669804e-01 0.00000000e+00 6.44463870e-01] [3.25330196e-01 1.27401545e-33 3.55536130e-01] [1.74669804e-01 5.00000000e-01 6.44463870e-01] [8.25330196e-01 5.00000000e-01 3.55536130e-01]] cellpar = Cell([[6.713277962086684, -1.4476635981062987e-17, -0.3265908128888102], [-8.146719120407803e-18, 3.628081473537911, 1.8952259961000416e-17], [-0.30187654601792147, 2.9354204130773286e-17, 6.2091931857265275]]) forces = [[ 3.75531607e-09 -2.61059056e-26 -4.06900894e-09] [-3.75531607e-09 2.61059056e-26 4.06900894e-09] [ 3.75531607e-09 -2.61059056e-26 -4.06900894e-09] [-3.75531607e-09 2.61059056e-26 4.06900894e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.96975939e-10 -3.38249564e-27 -4.39530997e-10] [-6.96975939e-10 3.38249564e-27 4.39530997e-10] [ 6.96975939e-10 -3.38249564e-27 -4.39530997e-10] [-6.96975939e-10 3.38249564e-27 4.39530997e-10]] stress = [-3.97822855e-11 1.61113722e-11 -4.09480046e-11 4.24499126e-28 1.86321882e-10 -1.28917851e-28] energy per atom = -6.90906426995804 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0