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 15:12:28 -32.401093 20.738404 BFGS: 1 15:12:28 -50.803648 22.163941 BFGS: 2 15:12:30 -69.895237 23.183778 BFGS: 3 15:12:30 -89.190981 23.757207 BFGS: 4 15:12:31 -107.832077 22.695304 BFGS: 5 15:12:31 -125.572230 17.983874 BFGS: 6 15:12:32 -137.584048 9.738611 BFGS: 7 15:12:32 -144.638932 5.157346 BFGS: 8 15:12:33 -145.716648 4.393494 BFGS: 9 15:12:33 -147.039053 4.187212 BFGS: 10 15:12:34 -148.318632 4.002913 BFGS: 11 15:12:34 -149.492942 3.821707 BFGS: 12 15:12:35 -150.450465 2.626332 BFGS: 13 15:12:36 -150.455265 3.512000 BFGS: 14 15:12:36 -150.671313 1.651486 BFGS: 15 15:12:37 -150.760319 0.719231 BFGS: 16 15:12:38 -150.820947 0.624323 BFGS: 17 15:12:38 -150.851721 0.623974 BFGS: 18 15:12:39 -150.913152 0.715569 BFGS: 19 15:12:39 -150.976195 0.876494 BFGS: 20 15:12:39 -151.054034 0.932480 BFGS: 21 15:12:40 -151.109564 0.914812 BFGS: 22 15:12:41 -151.157023 0.816272 BFGS: 23 15:12:41 -151.194748 0.521864 BFGS: 24 15:12:42 -151.234557 0.090503 BFGS: 25 15:12:42 -151.235440 0.102319 BFGS: 26 15:12:43 -151.235761 0.098316 BFGS: 27 15:12:43 -151.236934 0.119944 BFGS: 28 15:12:44 -151.238983 0.253633 BFGS: 29 15:12:44 -151.243067 0.416143 BFGS: 30 15:12:45 -151.248053 0.512606 BFGS: 31 15:12:45 -151.253473 0.564900 BFGS: 32 15:12:46 -151.259253 0.593985 BFGS: 33 15:12:46 -151.265279 0.608521 BFGS: 34 15:12:47 -151.271456 0.612766 BFGS: 35 15:12:47 -151.277700 0.609201 BFGS: 36 15:12:48 -151.283941 0.599491 BFGS: 37 15:12:48 -151.290113 0.584865 BFGS: 38 15:12:49 -151.296163 0.566279 BFGS: 39 15:12:49 -151.302043 0.544493 BFGS: 40 15:12:50 -151.339434 0.519165 BFGS: 41 15:12:50 -151.344888 0.499578 BFGS: 42 15:12:51 -151.350133 0.476512 BFGS: 43 15:12:52 -151.355137 0.450569 BFGS: 44 15:12:52 -151.359875 0.422645 BFGS: 45 15:12:53 -151.364328 0.393169 BFGS: 46 15:12:53 -151.368479 0.362450 BFGS: 47 15:12:54 -151.372315 0.330720 BFGS: 48 15:12:55 -151.348427 0.296160 BFGS: 49 15:12:55 -151.351626 0.266450 BFGS: 50 15:12:56 -151.354502 0.233621 BFGS: 51 15:12:57 -151.357047 0.200829 BFGS: 52 15:12:57 -151.359250 0.167674 BFGS: 53 15:12:57 -151.361108 0.134314 BFGS: 54 15:12:58 -151.362613 0.101090 BFGS: 55 15:12:59 -151.363761 0.067760 BFGS: 56 15:13:00 -151.364547 0.038537 BFGS: 57 15:13:00 -151.364972 0.029013 BFGS: 58 15:13:01 -151.365065 0.025644 BFGS: 59 15:13:02 -151.365094 0.025773 BFGS: 60 15:13:02 -151.365367 0.025848 BFGS: 61 15:13:03 -151.365823 0.045493 BFGS: 62 15:13:04 -151.366501 0.060117 BFGS: 63 15:13:04 -151.367402 0.069409 BFGS: 64 15:13:05 -151.368510 0.084403 BFGS: 65 15:13:05 -151.369794 0.106474 BFGS: 66 15:13:06 -151.329514 0.129834 BFGS: 67 15:13:07 -151.331580 0.156752 BFGS: 68 15:13:07 -151.333637 0.156205 BFGS: 69 15:13:08 -151.335638 0.150953 BFGS: 70 15:13:09 -151.337567 0.140746 BFGS: 71 15:13:09 -151.339408 0.127201 BFGS: 72 15:13:10 -151.341143 0.110526 BFGS: 73 15:13:11 -151.342710 0.098959 BFGS: 74 15:13:11 -151.344103 0.107674 BFGS: 75 15:13:12 -151.345342 0.115070 BFGS: 76 15:13:13 -151.346449 0.120994 BFGS: 77 15:13:13 -151.347451 0.125177 BFGS: 78 15:13:14 -151.348380 0.127248 BFGS: 79 15:13:15 -151.381895 0.130654 BFGS: 80 15:13:15 -151.382782 0.126605 BFGS: 81 15:13:16 -151.383770 0.119033 BFGS: 82 15:13:17 -151.384897 0.111884 BFGS: 83 15:13:17 -151.386239 0.125649 BFGS: 84 15:13:18 -151.387917 0.125859 BFGS: 85 15:13:19 -151.389341 0.100794 BFGS: 86 15:13:19 -151.390270 0.055346 BFGS: 87 15:13:20 -151.390718 0.020458 BFGS: 88 15:13:20 -151.390866 0.013088 BFGS: 89 15:13:21 -151.390794 0.043583 BFGS: 90 15:13:21 -151.390954 0.011575 BFGS: 91 15:13:22 -151.390989 0.011603 BFGS: 92 15:13:22 -151.390991 0.011721 BFGS: 93 15:13:23 -151.390990 0.011686 BFGS: 94 15:13:23 -151.390990 0.012003 BFGS: 95 15:13:23 -151.390990 0.013093 BFGS: 96 15:13:24 -151.390991 0.013050 BFGS: 97 15:13:25 -151.390994 0.013359 BFGS: 98 15:13:25 -151.390998 0.013844 BFGS: 99 15:13:26 -151.391009 0.014914 BFGS: 100 15:13:26 -151.391033 0.016530 BFGS: 101 15:13:27 -151.391093 0.026028 BFGS: 102 15:13:27 -151.391234 0.040897 BFGS: 103 15:13:28 -151.391552 0.060156 BFGS: 104 15:13:28 -151.392024 0.072018 BFGS: 105 15:13:29 -151.392451 0.071620 BFGS: 106 15:13:29 -151.392850 0.063613 BFGS: 107 15:13:30 -151.395050 0.050677 BFGS: 108 15:13:30 -151.395313 0.022507 BFGS: 109 15:13:31 -151.395385 0.002935 BFGS: 110 15:13:31 -151.395384 0.000671 BFGS: 111 15:13:32 -151.395384 0.000331 BFGS: 112 15:13:32 -151.395384 0.000107 BFGS: 113 15:13:33 -151.395384 0.000005 BFGS: 114 15:13:34 -151.395384 0.000000 BFGS: 115 15:13:34 -151.395384 0.000000 Minimization converged after 115 steps. Maximum force component: 2.5295219862291885e-09 eV/Angstrom Maximum stress component: 1.5132560037660678e-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] [1.35058989e-52 5.00000000e-01 0.00000000e+00] [1.35058989e-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] [0.00000000e+00 8.94453639e-01 2.50000000e-01] [6.01050591e-35 1.05546361e-01 2.50000000e-01] [5.00000000e-01 3.94453639e-01 7.50000000e-01] [5.00000000e-01 6.05546361e-01 7.50000000e-01] [1.20231032e-36 1.05546361e-01 7.50000000e-01] [0.00000000e+00 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 3.26115194e-35 2.50000000e-01] [6.42502381e-01 1.23456294e-35 2.50000000e-01] [1.42502381e-01 5.00000000e-01 7.50000000e-01] [8.57497619e-01 5.00000000e-01 7.50000000e-01] [6.42502381e-01 0.00000000e+00 7.50000000e-01] [3.57497619e-01 0.00000000e+00 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([[4.947402473644083, -6.90237879506931e-36, 0.0], [8.282597321242869e-36, 7.919343968410053, 0.0], [0.0, 0.0, 7.7386537972914065]]) 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] [-1.38123461e-20 -9.98985989e-22 -1.79235403e-21] [ 1.50554112e-20 6.70794526e-21 -2.34158251e-20] [ 4.20937969e-56 4.02476716e-20 0.00000000e+00] [-1.31227774e-20 -4.64741383e-20 1.27993281e-20] [ 4.19061290e-21 -1.34158905e-20 0.00000000e+00] [-5.43393378e-21 7.70638109e-21 -4.59470755e-21] [-1.81303348e-20 6.12902469e-21 -4.04239846e-21] [ 1.44906606e-20 9.74420759e-23 -1.68421267e-20] [-2.34168744e-29 -1.92370685e-09 0.00000000e+00] [-1.56112496e-29 1.92370685e-09 0.00000000e+00] [-3.70767177e-29 -1.92370685e-09 3.05236072e-30] [-1.46355465e-29 1.92370685e-09 -7.63090180e-31] [ 2.34168744e-29 1.92370685e-09 0.00000000e+00] [-2.01194560e-45 -1.92370685e-09 0.00000000e+00] [ 1.56112496e-29 1.92370685e-09 0.00000000e+00] [ 5.85421859e-30 -1.92370685e-09 3.05236072e-30] [ 2.56251612e-10 -3.27981195e-29 -1.22094429e-29] [-2.56251612e-10 -3.12363043e-30 -1.83141643e-29] [-2.56251612e-10 3.12363043e-30 -2.86158817e-29] [ 2.56251612e-10 -4.99780868e-29 0.00000000e+00] [-2.56251612e-10 3.57509967e-46 0.00000000e+00] [ 2.56251612e-10 -3.57509967e-46 0.00000000e+00] [ 2.56251612e-10 9.76134508e-30 3.05236072e-30] [-2.56251612e-10 -1.24945217e-29 0.00000000e+00] [ 2.52952199e-09 -1.17364730e-09 -5.56239140e-11] [-2.52952199e-09 1.17364730e-09 -5.56239140e-11] [-2.52952199e-09 -1.17364730e-09 5.56239140e-11] [ 2.52952199e-09 1.17364730e-09 5.56239140e-11] [ 2.52952199e-09 -1.17364730e-09 -5.56239140e-11] [-2.52952199e-09 1.17364730e-09 -5.56239140e-11] [-2.52952199e-09 -1.17364730e-09 5.56239140e-11] [ 2.52952199e-09 1.17364730e-09 5.56239140e-11] [-2.52952199e-09 1.17364730e-09 5.56239140e-11] [ 2.52952199e-09 -1.17364730e-09 5.56239140e-11] [ 2.52952199e-09 1.17364730e-09 -5.56239140e-11] [-2.52952199e-09 -1.17364730e-09 -5.56239140e-11] [-2.52952199e-09 1.17364730e-09 5.56239140e-11] [ 2.52952199e-09 -1.17364730e-09 5.56239140e-11] [ 2.52952199e-09 1.17364730e-09 -5.56239140e-11] [-2.52952199e-09 -1.17364730e-09 -5.56239140e-11]] stress = [-1.51325600e-10 -1.25088132e-10 -1.05520909e-10 0.00000000e+00 0.00000000e+00 1.31951374e-27] energy per atom = -3.1250261493624323 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0