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 14:24:34 -43.563581 68.478582 BFGS: 1 14:24:34 -68.668299 34.954903 BFGS: 2 14:24:35 -68.517980 14.392756 BFGS: 3 14:24:35 -70.468370 15.677914 BFGS: 4 14:24:36 -63.431522 60.823809 BFGS: 5 14:24:36 -71.610525 9.362288 BFGS: 6 14:24:36 -71.864451 1.596236 BFGS: 7 14:24:37 -71.870260 0.364009 BFGS: 8 14:24:37 -71.870674 0.064999 BFGS: 9 14:24:38 -71.870861 0.075534 BFGS: 10 14:24:38 -71.872550 0.546952 BFGS: 11 14:24:39 -71.875068 0.996436 BFGS: 12 14:24:39 -71.879139 1.406746 BFGS: 13 14:24:39 -71.883970 1.485647 BFGS: 14 14:24:40 -71.889980 1.233024 BFGS: 15 14:24:40 -71.895643 0.770889 BFGS: 16 14:24:40 -71.899186 0.491891 BFGS: 17 14:24:40 -71.901472 0.338691 BFGS: 18 14:24:40 -71.902971 0.171240 BFGS: 19 14:24:41 -71.903685 0.090564 BFGS: 20 14:24:41 -71.903821 0.112758 BFGS: 21 14:24:41 -71.903832 0.048367 BFGS: 22 14:24:41 -71.903886 0.029606 BFGS: 23 14:24:42 -71.903951 0.075188 BFGS: 24 14:24:42 -71.904259 0.197635 BFGS: 25 14:24:42 -71.904929 0.280543 BFGS: 26 14:24:42 -71.906254 0.131860 BFGS: 27 14:24:42 -71.907331 0.226867 BFGS: 28 14:24:43 -71.908005 0.253218 BFGS: 29 14:24:43 -71.908425 0.302123 BFGS: 30 14:24:43 -71.908672 0.096216 BFGS: 31 14:24:43 -71.908891 0.336041 BFGS: 32 14:24:43 -71.909225 0.219487 BFGS: 33 14:24:43 -71.909177 0.364757 BFGS: 34 14:24:43 -71.909523 0.046661 BFGS: 35 14:24:43 -71.909558 0.019089 BFGS: 36 14:24:43 -71.909571 0.040842 BFGS: 37 14:24:43 -71.909583 0.044765 BFGS: 38 14:24:43 -71.909661 0.049708 BFGS: 39 14:24:43 -71.909794 0.049714 BFGS: 40 14:24:43 -71.910169 0.089745 BFGS: 41 14:24:43 -71.910911 0.218755 BFGS: 42 14:24:43 -71.911729 0.114987 BFGS: 43 14:24:43 -71.912345 0.086859 BFGS: 44 14:24:43 -71.912833 0.029664 BFGS: 45 14:24:43 -71.913045 0.157403 BFGS: 46 14:24:43 -71.913240 0.031563 BFGS: 47 14:24:43 -71.913243 0.007161 BFGS: 48 14:24:43 -71.913243 0.010860 BFGS: 49 14:24:43 -71.913246 0.023140 BFGS: 50 14:24:43 -71.913249 0.022867 BFGS: 51 14:24:43 -71.913251 0.011089 BFGS: 52 14:24:43 -71.913252 0.005363 BFGS: 53 14:24:43 -71.913252 0.000124 BFGS: 54 14:24:44 -71.913252 0.000198 BFGS: 55 14:24:44 -71.913252 0.000237 BFGS: 56 14:24:44 -71.913252 0.000323 BFGS: 57 14:24:44 -71.913252 0.000519 BFGS: 58 14:24:44 -71.913252 0.000871 BFGS: 59 14:24:44 -71.913252 0.001362 BFGS: 60 14:24:44 -71.913252 0.001907 BFGS: 61 14:24:45 -71.913252 0.002079 BFGS: 62 14:24:45 -71.913252 0.001415 BFGS: 63 14:24:45 -71.913252 0.000528 BFGS: 64 14:24:45 -71.913252 0.000092 BFGS: 65 14:24:45 -71.913252 0.000001 BFGS: 66 14:24:45 -71.913252 0.000001 BFGS: 67 14:24:45 -71.913252 0.000000 BFGS: 68 14:24:45 -71.913252 0.000000 Minimization converged after 68 steps. Maximum force component: 1.4447566333105798e-09 eV/Angstrom Maximum stress component: 5.719142125095779e-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] [3.22733952e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.52904693e-52 5.00000000e-01] [0.00000000e+00 8.07275842e-01 1.04005119e-01] [0.00000000e+00 6.92724158e-01 6.04005119e-01] [8.84217090e-34 3.07275842e-01 3.95994881e-01] [7.83800891e-33 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([[5.797144320095537, 1.4164085114243842e-35, 0.0], [-3.2546515746196167e-35, 5.284134263433257, 0.0], [0.0, 0.0, 6.947596378591519]]) 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] [-2.23297877e-33 1.44475663e-09 -1.05980497e-09] [ 5.58244692e-34 -1.44475663e-09 -1.05980497e-09] [ 1.11648938e-33 1.44475663e-09 1.05980497e-09] [ 4.46595754e-33 -1.44475663e-09 1.05980497e-09] [-1.39561173e-33 1.44475663e-09 -1.05980497e-09] [ 8.89867520e-45 -1.44475663e-09 -1.05980497e-09] [-8.89867520e-45 1.44475663e-09 1.05980497e-09] [ 4.46595754e-33 -1.44475663e-09 1.05980497e-09]] stress = [4.15629260e-13 5.71914213e-11 3.08323758e-11 0.00000000e+00 0.00000000e+00 1.60950561e-33] energy per atom = -5.885304607938466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0