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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 15:15:52 -32.401093 20.738404 BFGS: 1 15:15:52 -50.803648 22.163941 BFGS: 2 15:15:53 -69.895237 23.183778 BFGS: 3 15:15:54 -89.190981 23.757207 BFGS: 4 15:15:54 -107.832077 22.695304 BFGS: 5 15:15:54 -125.572230 17.983874 BFGS: 6 15:15:54 -137.584048 9.738611 BFGS: 7 15:15:55 -144.638932 5.157346 BFGS: 8 15:15:55 -145.716648 4.393494 BFGS: 9 15:15:55 -147.039053 4.187212 BFGS: 10 15:15:55 -148.318632 4.002913 BFGS: 11 15:15:55 -149.492942 3.821707 BFGS: 12 15:15:55 -150.450465 2.626332 BFGS: 13 15:15:55 -150.455265 3.511999 BFGS: 14 15:15:55 -150.671313 1.651486 BFGS: 15 15:15:56 -150.760319 0.719230 BFGS: 16 15:15:56 -150.820947 0.624323 BFGS: 17 15:15:56 -150.851721 0.623974 BFGS: 18 15:15:57 -150.913152 0.715569 BFGS: 19 15:15:57 -150.976195 0.876494 BFGS: 20 15:15:58 -151.054034 0.932480 BFGS: 21 15:15:58 -151.109564 0.914812 BFGS: 22 15:15:58 -151.157023 0.816272 BFGS: 23 15:15:59 -151.194748 0.521864 BFGS: 24 15:15:59 -151.234557 0.090503 BFGS: 25 15:15:59 -151.235440 0.102319 BFGS: 26 15:16:00 -151.235761 0.098316 BFGS: 27 15:16:00 -151.236934 0.119944 BFGS: 28 15:16:00 -151.238983 0.253633 BFGS: 29 15:16:01 -151.243067 0.416143 BFGS: 30 15:16:01 -151.248054 0.512607 BFGS: 31 15:16:01 -151.253473 0.564900 BFGS: 32 15:16:02 -151.259253 0.593985 BFGS: 33 15:16:02 -151.265279 0.608522 BFGS: 34 15:16:03 -151.271456 0.612766 BFGS: 35 15:16:03 -151.277700 0.609201 BFGS: 36 15:16:04 -151.283941 0.599492 BFGS: 37 15:16:04 -151.290113 0.584865 BFGS: 38 15:16:04 -151.296163 0.566279 BFGS: 39 15:16:04 -151.302043 0.544494 BFGS: 40 15:16:05 -151.339434 0.519165 BFGS: 41 15:16:05 -151.344888 0.499578 BFGS: 42 15:16:05 -151.350133 0.476513 BFGS: 43 15:16:05 -151.355137 0.450570 BFGS: 44 15:16:06 -151.359875 0.422646 BFGS: 45 15:16:06 -151.364328 0.393169 BFGS: 46 15:16:06 -151.368479 0.362450 BFGS: 47 15:16:07 -151.372315 0.330720 BFGS: 48 15:16:07 -151.348427 0.296160 BFGS: 49 15:16:07 -151.351626 0.266450 BFGS: 50 15:16:07 -151.354502 0.233621 BFGS: 51 15:16:08 -151.357047 0.200829 BFGS: 52 15:16:08 -151.359250 0.167674 BFGS: 53 15:16:09 -151.361108 0.134314 BFGS: 54 15:16:09 -151.362613 0.101090 BFGS: 55 15:16:09 -151.363761 0.067760 BFGS: 56 15:16:10 -151.364547 0.038537 BFGS: 57 15:16:10 -151.364972 0.029013 BFGS: 58 15:16:11 -151.365065 0.025644 BFGS: 59 15:16:11 -151.365094 0.025773 BFGS: 60 15:16:11 -151.365367 0.025848 BFGS: 61 15:16:12 -151.365823 0.045492 BFGS: 62 15:16:12 -151.366501 0.060116 BFGS: 63 15:16:12 -151.367402 0.069409 BFGS: 64 15:16:12 -151.368510 0.084403 BFGS: 65 15:16:13 -151.369794 0.106474 BFGS: 66 15:16:13 -151.329514 0.129834 BFGS: 67 15:16:13 -151.331580 0.156759 BFGS: 68 15:16:13 -151.333637 0.156247 BFGS: 69 15:16:13 -151.335638 0.151022 BFGS: 70 15:16:14 -151.337567 0.140837 BFGS: 71 15:16:14 -151.339409 0.127307 BFGS: 72 15:16:14 -151.341143 0.110639 BFGS: 73 15:16:14 -151.342710 0.098935 BFGS: 74 15:16:15 -151.344102 0.107648 BFGS: 75 15:16:15 -151.345340 0.115043 BFGS: 76 15:16:15 -151.346447 0.120967 BFGS: 77 15:16:15 -151.347448 0.125151 BFGS: 78 15:16:16 -151.348378 0.127224 BFGS: 79 15:16:16 -151.381892 0.130633 BFGS: 80 15:16:16 -151.382780 0.126583 BFGS: 81 15:16:17 -151.383768 0.119008 BFGS: 82 15:16:17 -151.384896 0.111958 BFGS: 83 15:16:17 -151.386239 0.125757 BFGS: 84 15:16:18 -151.387918 0.125946 BFGS: 85 15:16:18 -151.389340 0.100807 BFGS: 86 15:16:18 -151.390269 0.055240 BFGS: 87 15:16:19 -151.390716 0.020462 BFGS: 88 15:16:19 -151.390863 0.013088 BFGS: 89 15:16:19 -151.390797 0.042242 BFGS: 90 15:16:20 -151.390952 0.011705 BFGS: 91 15:16:20 -151.390982 0.011709 BFGS: 92 15:16:21 -151.390984 0.011886 BFGS: 93 15:16:21 -151.390982 0.012024 BFGS: 94 15:16:22 -151.390982 0.012356 BFGS: 95 15:16:22 -151.390983 0.013711 BFGS: 96 15:16:23 -151.390983 0.013956 BFGS: 97 15:16:23 -151.390983 0.014010 BFGS: 98 15:16:24 -151.390983 0.014024 BFGS: 99 15:16:24 -151.390983 0.014048 BFGS: 100 15:16:24 -151.390983 0.014058 BFGS: 101 15:16:25 -151.390984 0.014090 BFGS: 102 15:16:25 -151.390984 0.014131 BFGS: 103 15:16:25 -151.390984 0.014204 BFGS: 104 15:16:26 -151.390984 0.014318 BFGS: 105 15:16:26 -151.390985 0.014504 BFGS: 106 15:16:27 -151.390987 0.014802 BFGS: 107 15:16:27 -151.390990 0.015279 BFGS: 108 15:16:28 -151.390998 0.016035 BFGS: 109 15:16:28 -151.391017 0.017213 BFGS: 110 15:16:28 -151.391062 0.018986 BFGS: 111 15:16:29 -151.391172 0.027865 BFGS: 112 15:16:29 -151.391429 0.040750 BFGS: 113 15:16:29 -151.391892 0.051305 BFGS: 114 15:16:29 -151.392322 0.052159 BFGS: 115 15:16:30 -151.392737 0.047377 BFGS: 116 15:16:30 -151.394971 0.038185 BFGS: 117 15:16:30 -151.395277 0.020776 BFGS: 118 15:16:31 -151.395384 0.003423 BFGS: 119 15:16:31 -151.395384 0.001050 BFGS: 120 15:16:31 -151.395384 0.000296 BFGS: 121 15:16:32 -151.395384 0.000061 BFGS: 122 15:16:32 -151.395384 0.000002 BFGS: 123 15:16:32 -151.395384 0.000000 BFGS: 124 15:16:33 -151.395384 0.000000 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