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_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_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 13:34:22 -72.775961 1.278584 BFGS: 1 13:34:22 -72.846351 1.224616 BFGS: 2 13:34:22 -72.983660 1.066146 BFGS: 3 13:34:22 -73.074946 0.896258 BFGS: 4 13:34:23 -73.143184 0.725329 BFGS: 5 13:34:23 -73.201148 0.743195 BFGS: 6 13:34:23 -73.253969 0.732222 BFGS: 7 13:34:23 -73.302180 0.618412 BFGS: 8 13:34:23 -73.343634 0.542257 BFGS: 9 13:34:23 -73.374556 0.495071 BFGS: 10 13:34:23 -73.387897 0.432974 BFGS: 11 13:34:24 -73.400601 0.355043 BFGS: 12 13:34:24 -73.412503 0.280504 BFGS: 13 13:34:24 -73.421176 0.216583 BFGS: 14 13:34:24 -73.426706 0.182851 BFGS: 15 13:34:24 -73.430495 0.162409 BFGS: 16 13:34:24 -73.433716 0.135420 BFGS: 17 13:34:25 -73.436696 0.126246 BFGS: 18 13:34:25 -73.438316 0.064878 BFGS: 19 13:34:25 -73.438643 0.018181 BFGS: 20 13:34:25 -73.438675 0.014464 BFGS: 21 13:34:25 -73.438696 0.015066 BFGS: 22 13:34:25 -73.438763 0.017518 BFGS: 23 13:34:25 -73.438909 0.023526 BFGS: 24 13:34:25 -73.439240 0.038057 BFGS: 25 13:34:25 -73.439862 0.065468 BFGS: 26 13:34:25 -73.440956 0.116315 BFGS: 27 13:34:25 -73.442796 0.184490 BFGS: 28 13:34:25 -73.445359 0.242537 BFGS: 29 13:34:25 -73.448811 0.290734 BFGS: 30 13:34:25 -73.453151 0.329845 BFGS: 31 13:34:25 -73.458385 0.360475 BFGS: 32 13:34:25 -73.458886 0.394214 BFGS: 33 13:34:25 -73.470312 0.381365 BFGS: 34 13:34:25 -73.489096 0.372580 BFGS: 35 13:34:25 -73.507113 0.357616 BFGS: 36 13:34:25 -73.523617 0.336034 BFGS: 37 13:34:25 -73.539658 0.305808 BFGS: 38 13:34:25 -73.554755 0.270386 BFGS: 39 13:34:26 -73.567853 0.232556 BFGS: 40 13:34:26 -73.580566 0.184567 BFGS: 41 13:34:26 -73.590483 0.162896 BFGS: 42 13:34:26 -73.599343 0.141664 BFGS: 43 13:34:26 -73.604390 0.118041 BFGS: 44 13:34:26 -73.607230 0.077588 BFGS: 45 13:34:26 -73.607913 0.065964 BFGS: 46 13:34:26 -73.608477 0.051398 BFGS: 47 13:34:26 -73.609469 0.033811 BFGS: 48 13:34:26 -73.609571 0.030810 BFGS: 49 13:34:26 -73.609685 0.027524 BFGS: 50 13:34:26 -73.609741 0.029763 BFGS: 51 13:34:26 -73.609920 0.030804 BFGS: 52 13:34:26 -73.610111 0.023929 BFGS: 53 13:34:26 -73.610257 0.009781 BFGS: 54 13:34:26 -73.610289 0.005180 BFGS: 55 13:34:26 -73.610290 0.002485 BFGS: 56 13:34:26 -73.610290 0.001360 BFGS: 57 13:34:26 -73.610290 0.000625 BFGS: 58 13:34:26 -73.610290 0.000184 BFGS: 59 13:34:26 -73.610291 0.000047 BFGS: 60 13:34:26 -73.610291 0.000005 BFGS: 61 13:34:26 -73.610291 0.000000 BFGS: 62 13:34:26 -73.610291 0.000000 Minimization converged after 62 steps. Maximum force component: 3.0644161860331026e-09 eV/Angstrom Maximum stress component: 3.147726175982963e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.26774670e-01 7.20033343e-33 2.57795187e-01] [3.73225330e-01 6.77678441e-33 7.42204813e-01] [1.26774670e-01 5.00000000e-01 2.57795187e-01] [8.73225330e-01 5.00000000e-01 7.42204813e-01] [6.44054287e-17 1.12856131e-48 1.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [6.84916860e-01 8.47098051e-33 6.42274309e-01] [3.15083140e-01 3.38839220e-33 3.57725691e-01] [1.84916860e-01 5.00000000e-01 6.42274309e-01] [8.15083140e-01 5.00000000e-01 3.57725691e-01]] cellpar = Cell([[6.826491153406348, 3.7516097724159384e-17, -0.6028690287765592], [2.0387615839975247e-17, 3.63769920965669, -2.5497077207261142e-17], [-0.5296747354901103, -3.890576458519885e-17, 6.511179120644992]]) forces = [[-3.03963571e-09 -8.69074631e-28 -2.57553886e-09] [ 3.03963571e-09 8.69074631e-28 2.57553886e-09] [-3.03963571e-09 -8.69074631e-28 -2.57553886e-09] [ 3.03963571e-09 8.69074631e-28 2.57553886e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.56283511e-09 -2.48835657e-26 3.06441619e-09] [ 1.56283511e-09 2.48833864e-26 -3.06441619e-09] [-1.56283511e-09 -2.48834760e-26 3.06441619e-09] [ 1.56283511e-09 2.48835657e-26 -3.06441619e-09]] stress = [-1.49113393e-10 -3.14772618e-10 -8.00395895e-11 3.21688030e-26 -1.35149406e-10 5.34081284e-26] energy per atom = -7.295833646753934 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0