element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 15:57:23 -16.317973 1.0074 BFGS: 1 15:57:23 -16.281176 2.0617 BFGS: 2 15:57:23 -16.344861 0.4661 BFGS: 3 15:57:23 -16.355694 0.4592 BFGS: 4 15:57:23 -16.413811 0.6737 BFGS: 5 15:57:23 -16.466050 0.7728 BFGS: 6 15:57:23 -16.514800 0.8300 BFGS: 7 15:57:23 -16.560469 0.8785 BFGS: 8 15:57:23 -16.603008 0.8797 BFGS: 9 15:57:23 -16.642300 0.8506 BFGS: 10 15:57:23 -16.678286 0.8031 BFGS: 11 15:57:23 -16.710997 0.7459 BFGS: 12 15:57:23 -16.740543 0.6848 BFGS: 13 15:57:23 -16.767094 0.6236 BFGS: 14 15:57:23 -16.790849 0.5649 BFGS: 15 15:57:23 -16.812020 0.5099 BFGS: 16 15:57:23 -16.830820 0.4592 BFGS: 17 15:57:23 -16.847450 0.4129 BFGS: 18 15:57:23 -16.862101 0.3709 BFGS: 19 15:57:23 -16.874947 0.3328 BFGS: 20 15:57:23 -16.886150 0.2982 BFGS: 21 15:57:23 -16.895858 0.2667 BFGS: 22 15:57:23 -16.904205 0.2378 BFGS: 23 15:57:23 -16.911314 0.2112 BFGS: 24 15:57:23 -16.917299 0.1864 BFGS: 25 15:57:23 -16.922263 0.1631 BFGS: 26 15:57:23 -16.926300 0.1409 BFGS: 27 15:57:23 -16.929498 0.1195 BFGS: 28 15:57:23 -16.931937 0.0983 BFGS: 29 15:57:23 -16.933689 0.0769 BFGS: 30 15:57:23 -16.934823 0.0543 BFGS: 31 15:57:23 -16.935398 0.0287 BFGS: 32 15:57:23 -16.935497 0.0073 BFGS: 33 15:57:23 -16.935499 0.0020 BFGS: 34 15:57:23 -16.935499 0.0026 BFGS: 35 15:57:23 -16.935499 0.0040 BFGS: 36 15:57:23 -16.935500 0.0080 BFGS: 37 15:57:23 -16.935503 0.0154 BFGS: 38 15:57:23 -16.935509 0.0259 BFGS: 39 15:57:23 -16.935524 0.0390 BFGS: 40 15:57:23 -16.935552 0.0473 BFGS: 41 15:57:23 -16.935583 0.0363 BFGS: 42 15:57:23 -16.935594 0.0155 BFGS: 43 15:57:23 -16.935597 0.0029 BFGS: 44 15:57:23 -16.935598 0.0001 BFGS: 45 15:57:23 -16.935598 0.0000 BFGS: 46 15:57:23 -16.935598 0.0000 BFGS: 47 15:57:23 -16.935598 0.0000 BFGS: 48 15:57:23 -16.935598 0.0000 Minimization converged after 48 steps. Maximum force component: 3.080397446589159e-09 eV/Angstrom Maximum stress component: 4.8337474422970774e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.44606234e-01] [4.72597431e-17 2.18432350e-16 4.55393766e-01] [6.66666667e-01 3.33333333e-01 8.77939568e-01] [6.66666667e-01 3.33333333e-01 7.88727099e-01] [3.33333333e-01 6.66666667e-01 2.11272901e-01] [3.33333333e-01 6.66666667e-01 1.22060432e-01]] cellpar = Cell([[4.541883338836387, -1.0116203531314365e-16, 9.794309469270524e-17], [-2.2709416694181934, 3.933386352457595, 1.2972440832340866e-16], [4.969324722731906e-17, 1.247802871401325e-15, 13.947121215764861]]) forces = [[-1.09753804e-26 -2.75592985e-25 -3.08039745e-09] [ 1.09753805e-26 2.75592985e-25 3.08039745e-09] [-1.09753804e-26 -2.75592985e-25 -3.08039745e-09] [ 1.09753804e-26 2.75592985e-25 3.08039745e-09] [-1.09753805e-26 -2.75592985e-25 -3.08039745e-09] [ 1.09753806e-26 2.75592985e-25 3.08039745e-09]] stress = [-7.16368766e-13 -7.16368766e-13 4.83374744e-11 1.80908336e-27 3.25382054e-28 -2.30522294e-28] energy per atom = -2.7139570188649444 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 15:57:24 -15.884852 1.1291 BFGS: 1 15:57:24 -15.860005 2.0526 BFGS: 2 15:57:24 -15.930065 0.7182 BFGS: 3 15:57:24 -15.962261 0.6991 BFGS: 4 15:57:24 -16.040677 0.9529 BFGS: 5 15:57:24 -16.112933 1.0831 BFGS: 6 15:57:24 -16.182102 1.1991 BFGS: 7 15:57:24 -16.248417 1.2633 BFGS: 8 15:57:24 -16.311533 1.2681 BFGS: 9 15:57:24 -16.371041 1.2338 BFGS: 10 15:57:24 -16.426647 1.1752 BFGS: 11 15:57:24 -16.478208 1.1025 BFGS: 12 15:57:24 -16.525729 1.0232 BFGS: 13 15:57:24 -16.569323 0.9424 BFGS: 14 15:57:24 -16.609174 0.8634 BFGS: 15 15:57:24 -16.645508 0.7881 BFGS: 16 15:57:24 -16.678564 0.7176 BFGS: 17 15:57:24 -16.708584 0.6525 BFGS: 18 15:57:24 -16.735800 0.5927 BFGS: 19 15:57:24 -16.760431 0.5382 BFGS: 20 15:57:24 -16.782682 0.4887 BFGS: 21 15:57:24 -16.802741 0.4437 BFGS: 22 15:57:24 -16.820782 0.4028 BFGS: 23 15:57:24 -16.836965 0.3657 BFGS: 24 15:57:24 -16.851438 0.3319 BFGS: 25 15:57:24 -16.864336 0.3011 BFGS: 26 15:57:24 -16.875784 0.2730 BFGS: 27 15:57:24 -16.885898 0.2471 BFGS: 28 15:57:24 -16.894785 0.2234 BFGS: 29 15:57:24 -16.902543 0.2014 BFGS: 30 15:57:24 -16.909265 0.1809 BFGS: 31 15:57:24 -16.915033 0.1618 BFGS: 32 15:57:25 -16.919928 0.1438 BFGS: 33 15:57:25 -16.924022 0.1266 BFGS: 34 15:57:25 -16.927384 0.1101 BFGS: 35 15:57:25 -16.930074 0.0941 BFGS: 36 15:57:25 -16.932153 0.0782 BFGS: 37 15:57:25 -16.933673 0.0621 BFGS: 38 15:57:25 -16.934685 0.0452 BFGS: 39 15:57:25 -16.935234 0.0263 BFGS: 40 15:57:25 -16.935368 0.0075 BFGS: 41 15:57:25 -16.935370 0.0031 BFGS: 42 15:57:25 -16.935370 0.0040 BFGS: 43 15:57:25 -16.935371 0.0061 BFGS: 44 15:57:25 -16.935373 0.0119 BFGS: 45 15:57:25 -16.935379 0.0227 BFGS: 46 15:57:25 -16.935392 0.0382 BFGS: 47 15:57:25 -16.935424 0.0584 BFGS: 48 15:57:25 -16.935488 0.0730 BFGS: 49 15:57:25 -16.935563 0.0569 BFGS: 50 15:57:25 -16.935588 0.0265 BFGS: 51 15:57:25 -16.935596 0.0067 BFGS: 52 15:57:25 -16.935598 0.0003 BFGS: 53 15:57:25 -16.935598 0.0000 BFGS: 54 15:57:25 -16.935598 0.0000 BFGS: 55 15:57:25 -16.935598 0.0000 BFGS: 56 15:57:25 -16.935598 0.0000 Minimization converged after 56 steps. Maximum force component: 7.881510091382224e-09 eV/Angstrom Maximum stress component: 1.3636595169611006e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.44606234e-01] [0.00000000e+00 7.44511949e-17 4.55393766e-01] [6.66666667e-01 3.33333333e-01 8.77939568e-01] [6.66666667e-01 3.33333333e-01 7.88727099e-01] [3.33333333e-01 6.66666667e-01 2.11272901e-01] [3.33333333e-01 6.66666667e-01 1.22060432e-01]] cellpar = Cell([[4.5418833390749755, 2.5319893277791287e-17, 1.7413455302615896e-16], [-2.2709416695374878, 3.9333863526642223, 2.5224817673252155e-16], [5.3882030680906965e-17, 1.4666755800296198e-15, 13.947121237725137]]) forces = [[-3.04487045e-26 -8.28817516e-25 -7.88151009e-09] [ 3.04487043e-26 8.28817516e-25 7.88151009e-09] [-3.04487045e-26 -8.28817516e-25 -7.88151009e-09] [ 3.04487043e-26 8.28817516e-25 7.88151009e-09] [-3.04487045e-26 -8.28817516e-25 -7.88151009e-09] [ 3.04487042e-26 8.28817516e-25 7.88151009e-09]] stress = [ 3.17605368e-12 3.17605368e-12 1.36365952e-10 1.00853935e-26 2.44393442e-27 -6.13024290e-28] energy per atom = -2.7139570188649618 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0