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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 13:32:32 -43.563581 68.4786 BFGS: 1 13:32:32 -68.668299 34.9549 BFGS: 2 13:32:32 -68.517980 14.3928 BFGS: 3 13:32:32 -70.468370 15.6779 BFGS: 4 13:32:32 -63.431522 60.8238 BFGS: 5 13:32:32 -71.610525 9.3623 BFGS: 6 13:32:32 -71.864451 1.5962 BFGS: 7 13:32:32 -71.870260 0.3640 BFGS: 8 13:32:32 -71.870674 0.0650 BFGS: 9 13:32:32 -71.870861 0.0755 BFGS: 10 13:32:32 -71.872550 0.5470 BFGS: 11 13:32:32 -71.875068 0.9964 BFGS: 12 13:32:32 -71.879139 1.4067 BFGS: 13 13:32:32 -71.883970 1.4856 BFGS: 14 13:32:32 -71.889980 1.2330 BFGS: 15 13:32:32 -71.895643 0.7709 BFGS: 16 13:32:32 -71.899186 0.4919 BFGS: 17 13:32:32 -71.901472 0.3387 BFGS: 18 13:32:32 -71.902971 0.1712 BFGS: 19 13:32:32 -71.903685 0.0906 BFGS: 20 13:32:32 -71.903821 0.1128 BFGS: 21 13:32:32 -71.903832 0.0484 BFGS: 22 13:32:32 -71.903886 0.0296 BFGS: 23 13:32:32 -71.903951 0.0752 BFGS: 24 13:32:32 -71.904259 0.1976 BFGS: 25 13:32:32 -71.904929 0.2805 BFGS: 26 13:32:32 -71.906254 0.1319 BFGS: 27 13:32:32 -71.907331 0.2269 BFGS: 28 13:32:33 -71.908005 0.2532 BFGS: 29 13:32:33 -71.908425 0.3021 BFGS: 30 13:32:33 -71.908672 0.0962 BFGS: 31 13:32:33 -71.908891 0.3360 BFGS: 32 13:32:33 -71.909225 0.2195 BFGS: 33 13:32:33 -71.909177 0.3648 BFGS: 34 13:32:33 -71.909523 0.0467 BFGS: 35 13:32:33 -71.909558 0.0191 BFGS: 36 13:32:33 -71.909571 0.0408 BFGS: 37 13:32:33 -71.909583 0.0448 BFGS: 38 13:32:33 -71.909661 0.0497 BFGS: 39 13:32:33 -71.909794 0.0497 BFGS: 40 13:32:33 -71.910169 0.0897 BFGS: 41 13:32:33 -71.910911 0.2188 BFGS: 42 13:32:33 -71.911729 0.1150 BFGS: 43 13:32:33 -71.912345 0.0869 BFGS: 44 13:32:33 -71.912833 0.0297 BFGS: 45 13:32:33 -71.913045 0.1574 BFGS: 46 13:32:33 -71.913240 0.0316 BFGS: 47 13:32:33 -71.913243 0.0072 BFGS: 48 13:32:33 -71.913243 0.0109 BFGS: 49 13:32:33 -71.913246 0.0231 BFGS: 50 13:32:33 -71.913249 0.0229 BFGS: 51 13:32:33 -71.913251 0.0111 BFGS: 52 13:32:33 -71.913252 0.0054 BFGS: 53 13:32:33 -71.913252 0.0001 BFGS: 54 13:32:33 -71.913252 0.0002 BFGS: 55 13:32:33 -71.913252 0.0002 BFGS: 56 13:32:33 -71.913252 0.0003 BFGS: 57 13:32:33 -71.913252 0.0005 BFGS: 58 13:32:33 -71.913252 0.0009 BFGS: 59 13:32:33 -71.913252 0.0014 BFGS: 60 13:32:33 -71.913252 0.0019 BFGS: 61 13:32:33 -71.913252 0.0021 BFGS: 62 13:32:33 -71.913252 0.0014 BFGS: 63 13:32:33 -71.913252 0.0005 BFGS: 64 13:32:33 -71.913252 0.0001 BFGS: 65 13:32:33 -71.913252 0.0000 BFGS: 66 13:32:33 -71.913252 0.0000 BFGS: 67 13:32:33 -71.913252 0.0000 BFGS: 68 13:32:33 -71.913252 0.0000 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