element(s): ['H', 'O'] AFLOW prototype label: A2B_oI48_72_cdefg_k Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0072', '0.5810021', '0.96168448', '0.88169955', '0.72484529', '0.37914289', '0.28069572', '0.83572883'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.25 0.25 ] [0. 0.88169955 0.25 ] [0.27515471 0. 0.25 ] [0.71930428 0.37914289 0.83572883]] spacegroup = 72 cell = [[4.6522, 0, 0], [0, 8.0072, 0], [0, 0, 7.7004]] ========================================= Step Time Energy fmax BFGS: 0 02:40:18 -32.401093 20.7384 BFGS: 1 02:40:18 -50.803648 22.1639 BFGS: 2 02:40:18 -69.895237 23.1838 BFGS: 3 02:40:19 -89.190981 23.7572 BFGS: 4 02:40:19 -107.832077 22.6953 BFGS: 5 02:40:19 -125.572230 17.9839 BFGS: 6 02:40:19 -137.584048 9.7386 BFGS: 7 02:40:19 -144.638932 5.1573 BFGS: 8 02:40:19 -145.716648 4.3935 BFGS: 9 02:40:19 -147.039053 4.1872 BFGS: 10 02:40:19 -148.318632 4.0029 BFGS: 11 02:40:19 -149.492942 3.8217 BFGS: 12 02:40:19 -150.450465 2.6263 BFGS: 13 02:40:20 -150.455265 3.5120 BFGS: 14 02:40:20 -150.671313 1.6515 BFGS: 15 02:40:20 -150.760319 0.7192 BFGS: 16 02:40:20 -150.820947 0.6243 BFGS: 17 02:40:20 -150.851721 0.6240 BFGS: 18 02:40:20 -150.913152 0.7156 BFGS: 19 02:40:20 -150.976195 0.8765 BFGS: 20 02:40:20 -151.054034 0.9325 BFGS: 21 02:40:20 -151.109564 0.9148 BFGS: 22 02:40:21 -151.157023 0.8163 BFGS: 23 02:40:21 -151.194748 0.5219 BFGS: 24 02:40:21 -151.234557 0.0905 BFGS: 25 02:40:21 -151.235440 0.1023 BFGS: 26 02:40:21 -151.235761 0.0983 BFGS: 27 02:40:21 -151.236934 0.1199 BFGS: 28 02:40:21 -151.238983 0.2536 BFGS: 29 02:40:21 -151.243067 0.4161 BFGS: 30 02:40:21 -151.248054 0.5126 BFGS: 31 02:40:21 -151.253473 0.5649 BFGS: 32 02:40:22 -151.259253 0.5940 BFGS: 33 02:40:22 -151.265279 0.6085 BFGS: 34 02:40:22 -151.271456 0.6128 BFGS: 35 02:40:22 -151.277700 0.6092 BFGS: 36 02:40:22 -151.283941 0.5995 BFGS: 37 02:40:22 -151.290113 0.5849 BFGS: 38 02:40:22 -151.296163 0.5663 BFGS: 39 02:40:22 -151.302043 0.5445 BFGS: 40 02:40:23 -151.339434 0.5192 BFGS: 41 02:40:23 -151.344888 0.4996 BFGS: 42 02:40:23 -151.350133 0.4765 BFGS: 43 02:40:23 -151.355137 0.4506 BFGS: 44 02:40:23 -151.359875 0.4226 BFGS: 45 02:40:23 -151.364328 0.3932 BFGS: 46 02:40:23 -151.368479 0.3624 BFGS: 47 02:40:23 -151.372315 0.3307 BFGS: 48 02:40:23 -151.348427 0.2962 BFGS: 49 02:40:24 -151.351626 0.2665 BFGS: 50 02:40:24 -151.354502 0.2336 BFGS: 51 02:40:24 -151.357047 0.2008 BFGS: 52 02:40:24 -151.359250 0.1677 BFGS: 53 02:40:24 -151.361108 0.1343 BFGS: 54 02:40:24 -151.362613 0.1011 BFGS: 55 02:40:24 -151.363761 0.0678 BFGS: 56 02:40:24 -151.364547 0.0385 BFGS: 57 02:40:25 -151.364972 0.0290 BFGS: 58 02:40:25 -151.365065 0.0256 BFGS: 59 02:40:25 -151.365094 0.0258 BFGS: 60 02:40:25 -151.365367 0.0258 BFGS: 61 02:40:25 -151.365823 0.0455 BFGS: 62 02:40:25 -151.366501 0.0601 BFGS: 63 02:40:25 -151.367402 0.0694 BFGS: 64 02:40:25 -151.368510 0.0844 BFGS: 65 02:40:25 -151.369794 0.1065 BFGS: 66 02:40:25 -151.329514 0.1298 BFGS: 67 02:40:26 -151.331580 0.1568 BFGS: 68 02:40:26 -151.333637 0.1562 BFGS: 69 02:40:26 -151.335638 0.1510 BFGS: 70 02:40:26 -151.337567 0.1408 BFGS: 71 02:40:26 -151.339409 0.1273 BFGS: 72 02:40:26 -151.341143 0.1106 BFGS: 73 02:40:26 -151.342710 0.0989 BFGS: 74 02:40:26 -151.344102 0.1076 BFGS: 75 02:40:26 -151.345340 0.1150 BFGS: 76 02:40:26 -151.346447 0.1210 BFGS: 77 02:40:27 -151.347448 0.1252 BFGS: 78 02:40:27 -151.348378 0.1272 BFGS: 79 02:40:27 -151.381892 0.1306 BFGS: 80 02:40:27 -151.382780 0.1266 BFGS: 81 02:40:27 -151.383768 0.1190 BFGS: 82 02:40:27 -151.384896 0.1120 BFGS: 83 02:40:27 -151.386239 0.1258 BFGS: 84 02:40:27 -151.387918 0.1259 BFGS: 85 02:40:27 -151.389340 0.1008 BFGS: 86 02:40:27 -151.390269 0.0552 BFGS: 87 02:40:28 -151.390716 0.0205 BFGS: 88 02:40:28 -151.390863 0.0131 BFGS: 89 02:40:28 -151.390797 0.0422 BFGS: 90 02:40:28 -151.390952 0.0117 BFGS: 91 02:40:28 -151.390982 0.0117 BFGS: 92 02:40:28 -151.390984 0.0119 BFGS: 93 02:40:28 -151.390982 0.0120 BFGS: 94 02:40:28 -151.390982 0.0124 BFGS: 95 02:40:28 -151.390983 0.0137 BFGS: 96 02:40:28 -151.390983 0.0140 BFGS: 97 02:40:29 -151.390983 0.0140 BFGS: 98 02:40:29 -151.390983 0.0140 BFGS: 99 02:40:29 -151.390983 0.0140 BFGS: 100 02:40:29 -151.390983 0.0141 BFGS: 101 02:40:29 -151.390984 0.0141 BFGS: 102 02:40:29 -151.390984 0.0141 BFGS: 103 02:40:29 -151.390984 0.0142 BFGS: 104 02:40:29 -151.390984 0.0143 BFGS: 105 02:40:29 -151.390985 0.0145 BFGS: 106 02:40:29 -151.390987 0.0148 BFGS: 107 02:40:30 -151.390990 0.0153 BFGS: 108 02:40:30 -151.390998 0.0160 BFGS: 109 02:40:30 -151.391017 0.0172 BFGS: 110 02:40:30 -151.391062 0.0190 BFGS: 111 02:40:30 -151.391172 0.0279 BFGS: 112 02:40:30 -151.391429 0.0407 BFGS: 113 02:40:30 -151.391892 0.0513 BFGS: 114 02:40:30 -151.392322 0.0522 BFGS: 115 02:40:30 -151.392737 0.0474 BFGS: 116 02:40:30 -151.394971 0.0382 BFGS: 117 02:40:31 -151.395277 0.0208 BFGS: 118 02:40:31 -151.395384 0.0034 BFGS: 119 02:40:31 -151.395384 0.0010 BFGS: 120 02:40:31 -151.395384 0.0003 BFGS: 121 02:40:31 -151.395384 0.0001 BFGS: 122 02:40:31 -151.395384 0.0000 BFGS: 123 02:40:31 -151.395384 0.0000 BFGS: 124 02:40:31 -151.395384 0.0000 Minimization converged after 124 steps. Maximum force component: 3.6845753716929053e-09 eV/Angstrom Maximum stress component: 4.134798987939175e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [4.05176968e-52 5.00000000e-01 0.00000000e+00] [4.05176968e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [2.96588368e-35 8.94453639e-01 2.50000000e-01] [0.00000000e+00 1.05546361e-01 2.50000000e-01] [5.00000000e-01 3.94453639e-01 7.50000000e-01] [5.00000000e-01 6.05546361e-01 7.50000000e-01] [0.00000000e+00 1.05546361e-01 7.50000000e-01] [1.15525381e-35 8.94453639e-01 7.50000000e-01] [5.00000000e-01 6.05546361e-01 2.50000000e-01] [5.00000000e-01 3.94453639e-01 2.50000000e-01] [3.57497619e-01 0.00000000e+00 2.50000000e-01] [6.42502381e-01 0.00000000e+00 2.50000000e-01] [1.42502381e-01 5.00000000e-01 7.50000000e-01] [8.57497619e-01 5.00000000e-01 7.50000000e-01] [6.42502381e-01 4.28350141e-35 7.50000000e-01] [3.57497619e-01 3.52637285e-35 7.50000000e-01] [8.57497619e-01 5.00000000e-01 2.50000000e-01] [1.42502381e-01 5.00000000e-01 2.50000000e-01] [7.23845508e-01 3.89449312e-01 8.68969402e-01] [2.76154492e-01 6.10550688e-01 8.68969402e-01] [7.76154492e-01 8.89449312e-01 1.31030598e-01] [2.23845508e-01 1.10550688e-01 1.31030598e-01] [2.23845508e-01 8.89449312e-01 3.68969402e-01] [7.76154492e-01 1.10550688e-01 3.68969402e-01] [2.76154492e-01 3.89449312e-01 6.31030598e-01] [7.23845508e-01 6.10550688e-01 6.31030598e-01] [2.76154492e-01 6.10550688e-01 1.31030598e-01] [7.23845508e-01 3.89449312e-01 1.31030598e-01] [2.23845508e-01 1.10550688e-01 8.68969402e-01] [7.76154492e-01 8.89449312e-01 8.68969402e-01] [7.76154492e-01 1.10550688e-01 6.31030598e-01] [2.23845508e-01 8.89449312e-01 6.31030598e-01] [7.23845508e-01 6.10550688e-01 3.68969402e-01] [2.76154492e-01 3.89449312e-01 3.68969402e-01]] cellpar = Cell([[4.9474024744995555, -7.394629412719442e-38, 0.0], [2.061701221705905e-36, 7.919343973075877, 0.0], [0.0, 0.0, 7.7386537945550735]]) 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] [ 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] [ 1.67624516e-20 -6.70794527e-21 1.31097895e-20] [-1.95916197e-20 -8.00662705e-21 1.73818333e-20] [-2.93869799e-20 4.94743717e-21 -2.18763210e-20] [ 2.53153022e-21 3.84374189e-21 -2.59041166e-21] [-1.00923586e-20 -1.54990220e-20 -3.23951987e-20] [ 1.67624516e-20 -6.70794527e-21 1.31097895e-20] [-6.96807051e-21 -3.64875538e-21 1.76042772e-20] [ 4.13945796e-21 -8.46845336e-21 -4.34165757e-21] [ 4.68337487e-29 5.21814914e-13 -4.88377715e-29] [-3.12224992e-29 -5.21814914e-13 0.00000000e+00] [ 3.12224992e-29 5.21814914e-13 -4.50223206e-29] [-3.90281239e-29 -5.21814914e-13 0.00000000e+00] [-6.24449983e-29 -5.21814914e-13 9.76755430e-29] [ 3.90281239e-29 5.21814914e-13 4.57854108e-29] [-5.85421859e-29 -5.21814914e-13 1.03780264e-28] [ 3.90281239e-29 5.21814914e-13 4.23515050e-29] [-3.68457537e-09 2.49890434e-29 -1.22094429e-28] [ 3.68457537e-09 3.43599347e-29 -4.88377715e-29] [ 3.68457537e-09 -4.99780868e-29 -9.76755430e-29] [-3.68457537e-09 7.80907607e-29 -1.46513315e-28] [ 3.68457537e-09 4.37308260e-29 1.37356232e-29] [-3.68457537e-09 5.50714634e-47 -4.88377715e-29] [-3.68457537e-09 -1.87417826e-29 6.40995751e-29] [ 3.68457537e-09 -4.99780868e-29 0.00000000e+00] [ 2.62189240e-09 -3.69057891e-10 -2.93070786e-09] [-2.62189240e-09 3.69057891e-10 -2.93070786e-09] [-2.62189240e-09 -3.69057891e-10 2.93070786e-09] [ 2.62189240e-09 3.69057891e-10 2.93070786e-09] [ 2.62189240e-09 -3.69057891e-10 -2.93070786e-09] [-2.62189240e-09 3.69057891e-10 -2.93070786e-09] [-2.62189240e-09 -3.69057891e-10 2.93070786e-09] [ 2.62189240e-09 3.69057891e-10 2.93070786e-09] [-2.62189240e-09 3.69057891e-10 2.93070786e-09] [ 2.62189240e-09 -3.69057891e-10 2.93070786e-09] [ 2.62189240e-09 3.69057891e-10 -2.93070786e-09] [-2.62189240e-09 -3.69057891e-10 -2.93070786e-09] [-2.62189240e-09 3.69057891e-10 2.93070786e-09] [ 2.62189240e-09 -3.69057891e-10 2.93070786e-09] [ 2.62189240e-09 3.69057891e-10 -2.93070786e-09] [-2.62189240e-09 -3.69057891e-10 -2.93070786e-09]] stress = [-6.89706987e-11 4.13479899e-10 1.07841944e-10 0.00000000e+00 0.00000000e+00 2.93768727e-46] energy per atom = -3.125026149363801 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0