element(s): ['C', 'O'] AFLOW prototype label: AB2_oC12_64_a_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3891', '0.93438608', '1.3091054', '0.8226447', '0.10836104'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.8226447 0.10836104]] spacegroup = 64 cell = [[5.3891, 0, 0], [0, 5.0355, 0], [0, 0, 7.0549]] ========================================= Step Time Energy fmax BFGS: 0 16:26:17 -43.563581 68.478582 BFGS: 1 16:26:17 -68.668299 34.954903 BFGS: 2 16:26:17 -68.517980 14.392756 BFGS: 3 16:26:17 -70.468370 15.677914 BFGS: 4 16:26:17 -63.431522 60.823809 BFGS: 5 16:26:18 -71.610525 9.362288 BFGS: 6 16:26:18 -71.864451 1.596236 BFGS: 7 16:26:18 -71.870260 0.364009 BFGS: 8 16:26:18 -71.870674 0.064999 BFGS: 9 16:26:18 -71.870861 0.075534 BFGS: 10 16:26:18 -71.872550 0.546952 BFGS: 11 16:26:18 -71.875068 0.996436 BFGS: 12 16:26:19 -71.879139 1.406746 BFGS: 13 16:26:19 -71.883970 1.485647 BFGS: 14 16:26:19 -71.889980 1.233024 BFGS: 15 16:26:19 -71.895643 0.770889 BFGS: 16 16:26:19 -71.899186 0.491891 BFGS: 17 16:26:19 -71.901472 0.338691 BFGS: 18 16:26:20 -71.902971 0.171240 BFGS: 19 16:26:20 -71.903685 0.090564 BFGS: 20 16:26:20 -71.903821 0.112758 BFGS: 21 16:26:20 -71.903832 0.048367 BFGS: 22 16:26:20 -71.903886 0.029606 BFGS: 23 16:26:20 -71.903951 0.075188 BFGS: 24 16:26:20 -71.904259 0.197635 BFGS: 25 16:26:20 -71.904929 0.280543 BFGS: 26 16:26:21 -71.906254 0.131860 BFGS: 27 16:26:21 -71.907331 0.226867 BFGS: 28 16:26:21 -71.908005 0.253218 BFGS: 29 16:26:21 -71.908425 0.302123 BFGS: 30 16:26:21 -71.908672 0.096216 BFGS: 31 16:26:21 -71.908891 0.336041 BFGS: 32 16:26:22 -71.909225 0.219487 BFGS: 33 16:26:22 -71.909177 0.364757 BFGS: 34 16:26:22 -71.909523 0.046661 BFGS: 35 16:26:22 -71.909558 0.019089 BFGS: 36 16:26:22 -71.909571 0.040842 BFGS: 37 16:26:22 -71.909583 0.044765 BFGS: 38 16:26:22 -71.909661 0.049708 BFGS: 39 16:26:23 -71.909794 0.049714 BFGS: 40 16:26:23 -71.910169 0.089745 BFGS: 41 16:26:23 -71.910911 0.218755 BFGS: 42 16:26:23 -71.911729 0.114987 BFGS: 43 16:26:23 -71.912345 0.086859 BFGS: 44 16:26:23 -71.912833 0.029664 BFGS: 45 16:26:24 -71.913045 0.157403 BFGS: 46 16:26:24 -71.913240 0.031563 BFGS: 47 16:26:24 -71.913243 0.007161 BFGS: 48 16:26:24 -71.913243 0.010860 BFGS: 49 16:26:24 -71.913246 0.023140 BFGS: 50 16:26:24 -71.913249 0.022867 BFGS: 51 16:26:25 -71.913251 0.011089 BFGS: 52 16:26:25 -71.913252 0.005363 BFGS: 53 16:26:25 -71.913252 0.000124 BFGS: 54 16:26:25 -71.913252 0.000198 BFGS: 55 16:26:25 -71.913252 0.000237 BFGS: 56 16:26:25 -71.913252 0.000323 BFGS: 57 16:26:26 -71.913252 0.000519 BFGS: 58 16:26:26 -71.913252 0.000871 BFGS: 59 16:26:26 -71.913252 0.001362 BFGS: 60 16:26:26 -71.913252 0.001907 BFGS: 61 16:26:26 -71.913252 0.002079 BFGS: 62 16:26:26 -71.913252 0.001415 BFGS: 63 16:26:27 -71.913252 0.000528 BFGS: 64 16:26:27 -71.913252 0.000092 BFGS: 65 16:26:27 -71.913252 0.000001 BFGS: 66 16:26:27 -71.913252 0.000001 BFGS: 67 16:26:27 -71.913252 0.000000 BFGS: 68 16:26:27 -71.913252 0.000000 Minimization converged after 68 steps. Maximum force component: 1.4448517913140088e-09 eV/Angstrom Maximum stress component: 5.719501832429167e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 8.07275842e-01 1.04005119e-01] [0.00000000e+00 6.92724158e-01 6.04005119e-01] [0.00000000e+00 3.07275842e-01 3.95994881e-01] [6.77289172e-34 1.92724158e-01 8.95994881e-01] [5.00000000e-01 3.07275842e-01 1.04005119e-01] [5.00000000e-01 1.92724158e-01 6.04005119e-01] [5.00000000e-01 8.07275842e-01 3.95994881e-01] [5.00000000e-01 6.92724158e-01 8.95994881e-01]] cellpar = Cell([[5.797144320095516, -3.495847395678602e-35, 0.0], [2.0982489250639724e-35, 5.284134263433285, 0.0], [0.0, 0.0, 6.947596378591513]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.73728555e-45 1.44485179e-09 -1.05987501e-09] [-5.73728555e-45 -1.44485179e-09 -1.05987501e-09] [ 5.73728555e-45 1.44485179e-09 1.05987501e-09] [-5.73728555e-45 -1.44485179e-09 1.05987501e-09] [ 1.11648938e-33 1.44485179e-09 -1.05987501e-09] [-1.11648938e-33 -1.44485179e-09 -1.05987501e-09] [ 5.73728555e-45 1.44485179e-09 1.05987501e-09] [-5.73728555e-45 -1.44485179e-09 1.05987501e-09]] stress = [4.15698255e-13 5.71950183e-11 3.08339724e-11 0.00000000e+00 0.00000000e+00 1.60950561e-33] energy per atom = -5.885304607938465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0