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 15:36:12 -68.675637 1.828628 BFGS: 1 15:36:12 -68.795114 1.735410 BFGS: 2 15:36:12 -68.994412 1.548617 BFGS: 3 15:36:12 -69.161511 1.353162 BFGS: 4 15:36:12 -69.299773 1.150122 BFGS: 5 15:36:12 -69.411605 0.944614 BFGS: 6 15:36:12 -69.498939 0.737275 BFGS: 7 15:36:12 -69.563471 0.528195 BFGS: 8 15:36:12 -69.606760 0.320439 BFGS: 9 15:36:12 -69.630727 0.367133 BFGS: 10 15:36:12 -69.638074 0.392392 BFGS: 11 15:36:12 -69.643141 0.367639 BFGS: 12 15:36:12 -69.648595 0.302207 BFGS: 13 15:36:12 -69.654442 0.247465 BFGS: 14 15:36:12 -69.662717 0.280945 BFGS: 15 15:36:12 -69.670465 0.226941 BFGS: 16 15:36:12 -69.676141 0.092835 BFGS: 17 15:36:12 -69.677447 0.048852 BFGS: 18 15:36:12 -69.677919 0.040257 BFGS: 19 15:36:12 -69.678092 0.030325 BFGS: 20 15:36:12 -69.678267 0.020916 BFGS: 21 15:36:12 -69.678306 0.019222 BFGS: 22 15:36:12 -69.678305 0.016909 BFGS: 23 15:36:12 -69.678312 0.015699 BFGS: 24 15:36:12 -69.678342 0.018347 BFGS: 25 15:36:12 -69.678426 0.022577 BFGS: 26 15:36:12 -69.678659 0.038125 BFGS: 27 15:36:12 -69.679402 0.091686 BFGS: 28 15:36:12 -69.680699 0.167893 BFGS: 29 15:36:12 -69.682008 0.238494 BFGS: 30 15:36:12 -69.683373 0.302125 BFGS: 31 15:36:13 -69.685313 0.354248 BFGS: 32 15:36:13 -69.688723 0.388857 BFGS: 33 15:36:13 -69.694629 0.397954 BFGS: 34 15:36:13 -69.704544 0.363357 BFGS: 35 15:36:13 -69.720040 0.223750 BFGS: 36 15:36:13 -69.727377 0.151607 BFGS: 37 15:36:13 -69.730508 0.155794 BFGS: 38 15:36:13 -69.734536 0.144219 BFGS: 39 15:36:13 -69.737373 0.116637 BFGS: 40 15:36:13 -69.740170 0.085192 BFGS: 41 15:36:13 -69.741456 0.045517 BFGS: 42 15:36:13 -69.742032 0.028200 BFGS: 43 15:36:13 -69.742139 0.028341 BFGS: 44 15:36:13 -69.742175 0.028365 BFGS: 45 15:36:13 -69.742390 0.024759 BFGS: 46 15:36:13 -69.742502 0.016953 BFGS: 47 15:36:13 -69.742561 0.005166 BFGS: 48 15:36:13 -69.742562 0.001350 BFGS: 49 15:36:13 -69.742561 0.000313 BFGS: 50 15:36:13 -69.742560 0.000093 BFGS: 51 15:36:13 -69.742560 0.000020 BFGS: 52 15:36:13 -69.742560 0.000003 BFGS: 53 15:36:13 -69.742560 0.000000 BFGS: 54 15:36:13 -69.742560 0.000000 BFGS: 55 15:36:13 -69.742560 0.000000 Minimization converged after 55 steps. Maximum force component: 4.068960341768294e-09 eV/Angstrom Maximum stress component: 1.8631999759555091e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.42141277e-01 0.00000000e+00 2.52779960e-01] [3.57858723e-01 0.00000000e+00 7.47220040e-01] [1.42141277e-01 5.00000000e-01 2.52779960e-01] [8.57858723e-01 5.00000000e-01 7.47220040e-01] [6.44054287e-17 2.82888258e-49 1.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [6.74669804e-01 0.00000000e+00 6.44463870e-01] [3.25330196e-01 1.48635136e-33 3.55536130e-01] [1.74669804e-01 5.00000000e-01 6.44463870e-01] [8.25330196e-01 5.00000000e-01 3.55536130e-01]] cellpar = Cell([[6.713277962086647, -1.86655345523879e-17, -0.3265908128888795], [-9.577934903164169e-18, 3.6280814735379048, 8.579809207288843e-18], [-0.3018765460178186, 1.415809016557127e-17, 6.2091931857265505]]) forces = [[ 3.75538997e-09 -1.87972328e-26 -4.06896034e-09] [-3.75538997e-09 1.87972776e-26 4.06896034e-09] [ 3.75538997e-09 -1.87972328e-26 -4.06896034e-09] [-3.75538997e-09 1.87972831e-26 4.06896034e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.97007198e-10 -2.81005636e-27 -4.39520979e-10] [-6.97007198e-10 2.81006754e-27 4.39520979e-10] [ 6.97007198e-10 -2.81005636e-27 -4.39520979e-10] [-6.97007198e-10 2.81005636e-27 4.39520979e-10]] stress = [-3.97876419e-11 1.61099120e-11 -4.09503913e-11 4.99070630e-28 1.86319998e-10 -1.51578811e-28] energy per atom = -6.909064269958051 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0