element(s): ['H', 'O'] AFLOW prototype label: AB_tP16_92_b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.3303', '3.4415518', '0.87168765', '0.41875442', '0.0064889194', '0.16347125', '0.096676489', '0.28529579'] Parameter values for parameter set 1: ['4.1409', '1.8812335', '0.92909713', '0.29905445', '0.12597662', '0.05296338', '0.18333488', '0.21882133'] Parameter values for parameter set 2: ['3.326', '3.4024053', '0.8100756', '0.35315499', '0.0064663943', '0.22091196', '0.035440868', '0.28718425'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.87168765 0.41875442 0.00648892] [0.16347125 0.09667649 0.28529579]] spacegroup = 92 cell = [[3.3303, 0, 0], [0, 3.3303, 0], [0, 0, 11.4614]] ========================================= Step Time Energy fmax BFGS: 0 16:28:31 -50.064598 2.7817 BFGS: 1 16:28:31 -51.040896 1.6551 BFGS: 2 16:28:31 -51.496615 1.3828 BFGS: 3 16:28:31 -51.556380 2.5017 BFGS: 4 16:28:31 -51.661526 1.1991 BFGS: 5 16:28:31 -51.786461 1.1427 BFGS: 6 16:28:31 -51.922957 1.0791 BFGS: 7 16:28:31 -52.046239 0.9878 BFGS: 8 16:28:31 -52.155040 0.8823 BFGS: 9 16:28:31 -52.250476 0.8037 BFGS: 10 16:28:31 -52.335571 0.7456 BFGS: 11 16:28:32 -52.412583 0.6921 BFGS: 12 16:28:32 -52.482924 0.6450 BFGS: 13 16:28:32 -52.547752 0.6009 BFGS: 14 16:28:32 -52.606620 0.5617 BFGS: 15 16:28:32 -52.662996 0.5279 BFGS: 16 16:28:32 -52.716283 0.4932 BFGS: 17 16:28:32 -52.766592 0.4611 BFGS: 18 16:28:32 -52.814379 0.4297 BFGS: 19 16:28:32 -52.859907 0.4018 BFGS: 20 16:28:32 -52.903480 0.3748 BFGS: 21 16:28:32 -52.945187 0.3788 BFGS: 22 16:28:32 -52.985357 0.3549 BFGS: 23 16:28:32 -53.023798 0.3780 BFGS: 24 16:28:32 -53.061164 0.3224 BFGS: 25 16:28:32 -53.103488 0.4114 BFGS: 26 16:28:32 -53.138322 0.2962 BFGS: 27 16:28:32 -53.171310 0.3489 BFGS: 28 16:28:32 -53.203166 0.3114 BFGS: 29 16:28:32 -53.233521 0.3162 BFGS: 30 16:28:32 -53.266926 0.3050 BFGS: 31 16:28:32 -53.295019 0.2934 BFGS: 32 16:28:32 -53.321795 0.2829 BFGS: 33 16:28:32 -53.347334 0.2705 BFGS: 34 16:28:32 -53.371571 0.2582 BFGS: 35 16:28:32 -53.394494 0.2457 BFGS: 36 16:28:32 -53.416068 0.2337 BFGS: 37 16:28:33 -53.436266 0.2226 BFGS: 38 16:28:33 -53.455063 0.2131 BFGS: 39 16:28:33 -53.472440 0.2056 BFGS: 40 16:28:33 -53.488383 0.2005 BFGS: 41 16:28:33 -53.502887 0.1982 BFGS: 42 16:28:33 -53.515960 0.1986 BFGS: 43 16:28:33 -53.527622 0.2014 BFGS: 44 16:28:33 -53.537913 0.2063 BFGS: 45 16:28:33 -53.546896 0.2123 BFGS: 46 16:28:33 -53.554666 0.2186 BFGS: 47 16:28:33 -53.561372 0.2241 BFGS: 48 16:28:33 -53.567239 0.2274 BFGS: 49 16:28:33 -53.572644 0.2275 BFGS: 50 16:28:33 -53.578233 0.2238 BFGS: 51 16:28:33 -53.585192 0.2203 BFGS: 52 16:28:33 -53.594206 0.2027 BFGS: 53 16:28:33 -53.606758 0.1976 BFGS: 54 16:28:33 -53.624616 0.1351 BFGS: 55 16:28:33 -53.649493 0.1535 BFGS: 56 16:28:33 -53.659944 0.4561 BFGS: 57 16:28:33 -53.667604 0.1236 BFGS: 58 16:28:33 -53.672561 0.1818 BFGS: 59 16:28:33 -53.676133 0.2811 BFGS: 60 16:28:33 -53.678996 0.3394 BFGS: 61 16:28:33 -53.681607 0.3289 BFGS: 62 16:28:33 -53.684193 0.1997 BFGS: 63 16:28:33 -53.685967 0.1285 BFGS: 64 16:28:33 -53.686977 0.1283 BFGS: 65 16:28:33 -53.690624 0.1272 BFGS: 66 16:28:33 -53.694228 0.1243 BFGS: 67 16:28:33 -53.697477 0.1207 BFGS: 68 16:28:33 -53.700602 0.1160 BFGS: 69 16:28:33 -53.703534 0.1113 BFGS: 70 16:28:34 -53.706262 0.1059 BFGS: 71 16:28:34 -53.708741 0.1009 BFGS: 72 16:28:34 -53.711069 0.0952 BFGS: 73 16:28:34 -53.713295 0.0907 BFGS: 74 16:28:34 -53.715644 0.1117 BFGS: 75 16:28:34 -53.718133 0.1278 BFGS: 76 16:28:34 -53.721008 0.1713 BFGS: 77 16:28:34 -53.724104 0.1748 BFGS: 78 16:28:34 -53.727655 0.2106 BFGS: 79 16:28:34 -53.731392 0.2075 BFGS: 80 16:28:34 -53.735530 0.2325 BFGS: 81 16:28:34 -53.739817 0.2288 BFGS: 82 16:28:34 -53.744413 0.2447 BFGS: 83 16:28:34 -53.749130 0.2416 BFGS: 84 16:28:34 -53.754073 0.2523 BFGS: 85 16:28:34 -53.759105 0.2491 BFGS: 86 16:28:34 -53.764303 0.2574 BFGS: 87 16:28:34 -53.769555 0.2534 BFGS: 88 16:28:34 -53.774934 0.2612 BFGS: 89 16:28:34 -53.780329 0.2554 BFGS: 90 16:28:34 -53.785830 0.2647 BFGS: 91 16:28:34 -53.791305 0.2552 BFGS: 92 16:28:35 -53.796878 0.2682 BFGS: 93 16:28:35 -53.802377 0.2537 BFGS: 94 16:28:35 -53.807967 0.2701 BFGS: 95 16:28:35 -53.813456 0.2537 BFGS: 96 16:28:35 -53.819009 0.2684 BFGS: 97 16:28:35 -53.824464 0.2548 BFGS: 98 16:28:35 -53.829941 0.2653 BFGS: 99 16:28:35 -53.835328 0.2543 BFGS: 100 16:28:35 -53.840705 0.2624 BFGS: 101 16:28:35 -53.845989 0.2518 BFGS: 102 16:28:35 -53.851243 0.2597 BFGS: 103 16:28:35 -53.852649 0.2497 BFGS: 104 16:28:35 -53.857356 0.2506 BFGS: 105 16:28:35 -53.862080 0.2469 BFGS: 106 16:28:36 -53.866834 0.2463 BFGS: 107 16:28:36 -53.871549 0.2410 BFGS: 108 16:28:36 -53.876215 0.2423 BFGS: 109 16:28:36 -53.880787 0.2318 BFGS: 110 16:28:36 -53.885291 0.2417 BFGS: 111 16:28:36 -53.889650 0.2152 BFGS: 112 16:28:36 -53.893963 0.2463 BFGS: 113 16:28:36 -53.898095 0.2103 BFGS: 114 16:28:36 -53.901748 0.2283 BFGS: 115 16:28:36 -53.905637 0.2127 BFGS: 116 16:28:36 -53.909427 0.2160 BFGS: 117 16:28:37 -53.913093 0.2066 BFGS: 118 16:28:37 -53.916644 0.2059 BFGS: 119 16:28:37 -53.920069 0.1981 BFGS: 120 16:28:37 -53.923375 0.1961 BFGS: 121 16:28:37 -53.926556 0.1884 BFGS: 122 16:28:37 -53.929616 0.1862 BFGS: 123 16:28:37 -53.932553 0.1777 BFGS: 124 16:28:37 -53.935372 0.1763 BFGS: 125 16:28:37 -53.938069 0.1658 BFGS: 126 16:28:37 -53.940653 0.1671 BFGS: 127 16:28:37 -53.933322 0.1545 BFGS: 128 16:28:37 -53.935556 0.1789 BFGS: 129 16:28:37 -53.937628 0.1562 BFGS: 130 16:28:38 -53.939639 0.1742 BFGS: 131 16:28:38 -53.941537 0.1549 BFGS: 132 16:28:38 -53.943368 0.1642 BFGS: 133 16:28:38 -53.945100 0.1499 BFGS: 134 16:28:38 -53.946760 0.1532 BFGS: 135 16:28:38 -53.948329 0.1414 BFGS: 136 16:28:38 -53.949824 0.1417 BFGS: 137 16:28:38 -53.951233 0.1306 BFGS: 138 16:28:38 -53.952569 0.1297 BFGS: 139 16:28:38 -53.953823 0.1184 BFGS: 140 16:28:38 -53.955006 0.1174 BFGS: 141 16:28:38 -53.956110 0.1049 BFGS: 142 16:28:38 -53.957146 0.1053 BFGS: 143 16:28:38 -53.958107 0.0904 BFGS: 144 16:28:38 -53.958997 0.0937 BFGS: 145 16:28:38 -53.959822 0.0756 BFGS: 146 16:28:39 -53.960587 0.0828 BFGS: 147 16:28:39 -53.961282 0.0603 BFGS: 148 16:28:39 -53.961922 0.0706 BFGS: 149 16:28:39 -53.962496 0.0479 BFGS: 150 16:28:39 -53.963018 0.0558 BFGS: 151 16:28:39 -53.963480 0.0374 BFGS: 152 16:28:39 -53.963891 0.0409 BFGS: 153 16:28:39 -53.964249 0.0265 BFGS: 154 16:28:39 -53.964560 0.0273 BFGS: 155 16:28:39 -53.964822 0.0154 BFGS: 156 16:28:39 -53.965041 0.0153 BFGS: 157 16:28:39 -53.965217 0.0066 BFGS: 158 16:28:39 -53.965353 0.0074 BFGS: 159 16:28:39 -53.965453 0.0120 BFGS: 160 16:28:39 -53.965518 0.0097 BFGS: 161 16:28:39 -53.965554 0.0257 BFGS: 162 16:28:39 -53.965567 0.0095 BFGS: 163 16:28:39 -53.965575 0.0254 BFGS: 164 16:28:40 -53.965593 0.0261 BFGS: 165 16:28:40 -53.965612 0.0184 BFGS: 166 16:28:40 -53.965620 0.0088 BFGS: 167 16:28:40 -53.965633 0.0085 BFGS: 168 16:28:40 -53.965658 0.0228 BFGS: 169 16:28:40 -53.965708 0.0487 BFGS: 170 16:28:40 -53.965778 0.0690 BFGS: 171 16:28:40 -53.965841 0.0640 BFGS: 172 16:28:40 -53.965872 0.0470 BFGS: 173 16:28:40 -53.965896 0.0353 BFGS: 174 16:28:40 -53.965947 0.0189 BFGS: 175 16:28:40 -53.966058 0.0125 BFGS: 176 16:28:40 -53.966290 0.0382 BFGS: 177 16:28:40 -53.966704 0.0656 BFGS: 178 16:28:40 -53.967220 0.0737 BFGS: 179 16:28:40 -53.967671 0.0611 BFGS: 180 16:28:40 -53.968189 0.0345 BFGS: 181 16:28:40 -53.968835 0.0192 BFGS: 182 16:28:41 -53.969639 0.0805 BFGS: 183 16:28:41 -53.970024 0.0807 BFGS: 184 16:28:41 -53.970224 0.0550 BFGS: 185 16:28:41 -53.970308 0.0224 BFGS: 186 16:28:41 -53.970315 0.0048 BFGS: 187 16:28:41 -53.970316 0.0010 BFGS: 188 16:28:41 -53.970317 0.0001 BFGS: 189 16:28:41 -53.970317 0.0000 BFGS: 190 16:28:41 -53.970317 0.0000 BFGS: 191 16:28:41 -53.970317 0.0000 BFGS: 192 16:28:41 -53.970317 0.0000 BFGS: 193 16:28:41 -53.970317 0.0000 BFGS: 194 16:28:41 -53.970317 0.0000 Minimization converged after 194 steps. Maximum force component: 5.092722126967028e-09 eV/Angstrom Maximum stress component: 9.42304099614012e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.81069776 0.36784171 0.00387093] [0.18930224 0.63215829 0.50387093] [0.13215829 0.31069776 0.25387093] [0.86784171 0.68930224 0.75387093] [0.68930224 0.86784171 0.24612907] [0.31069776 0.13215829 0.74612907] [0.36784171 0.81069776 0.99612907] [0.63215829 0.18930224 0.49612907] [0.18725566 0.05569474 0.27135283] [0.81274434 0.94430526 0.77135283] [0.44430526 0.68725566 0.52135283] [0.55569474 0.31274434 0.02135283] [0.31274434 0.55569474 0.97864717] [0.68725566 0.44430526 0.47864717] [0.05569474 0.18725566 0.72864717] [0.94430526 0.81274434 0.22864717]] cellpar = Cell([[3.661145082062865, -8.254901284468662e-36, 4.01664445941961e-35], [4.134027558813971e-36, 3.6611450820628475, 2.367417727123058e-16], [1.676984228977477e-34, 7.514338818221631e-16, 16.097645629436542]]) forces = [[ 5.09272213e-09 -1.12684895e-09 -5.00796699e-10] [-5.09272213e-09 1.12684895e-09 -5.00796699e-10] [ 1.12684895e-09 5.09272213e-09 -5.00796699e-10] [-1.12684895e-09 -5.09272213e-09 -5.00796699e-10] [-5.09272213e-09 -1.12684895e-09 5.00796699e-10] [ 5.09272213e-09 1.12684895e-09 5.00796699e-10] [-1.12684895e-09 5.09272213e-09 5.00796699e-10] [ 1.12684895e-09 -5.09272213e-09 5.00796699e-10] [-2.24456023e-10 -4.18127590e-09 -5.36919694e-10] [ 2.24456023e-10 4.18127590e-09 -5.36919694e-10] [ 4.18127590e-09 -2.24456023e-10 -5.36919694e-10] [-4.18127590e-09 2.24456023e-10 -5.36919694e-10] [ 2.24456023e-10 -4.18127590e-09 5.36919694e-10] [-2.24456023e-10 4.18127590e-09 5.36919694e-10] [-4.18127590e-09 -2.24456023e-10 5.36919694e-10] [ 4.18127590e-09 2.24456023e-10 5.36919694e-10]] stress = [-9.42304100e-11 -9.42304100e-11 7.94388072e-12 1.55245777e-26 2.58154251e-45 -3.57857320e-60] energy per atom = -3.318823509699875 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.92909713 0.29905445 0.12597662] [0.05296338 0.18333488 0.21882133]] spacegroup = 92 cell = [[4.1409, 0, 0], [0, 4.1409, 0], [0, 0, 7.79]] ========================================= Step Time Energy fmax BFGS: 0 16:28:42 -50.715519 3.9852 BFGS: 1 16:28:42 -52.267787 1.7835 BFGS: 2 16:28:42 -52.078580 3.8556 BFGS: 3 16:28:42 -52.653863 0.9771 BFGS: 4 16:28:42 -52.664762 1.3844 BFGS: 5 16:28:43 -52.694762 0.4536 BFGS: 6 16:28:43 -52.750379 0.7440 BFGS: 7 16:28:43 -52.805343 1.1289 BFGS: 8 16:28:43 -52.848942 1.1123 BFGS: 9 16:28:43 -52.885898 0.8402 BFGS: 10 16:28:43 -52.917505 0.5168 BFGS: 11 16:28:43 -52.945906 0.4482 BFGS: 12 16:28:43 -52.973709 0.3974 BFGS: 13 16:28:43 -53.000647 0.4156 BFGS: 14 16:28:43 -53.030547 0.5224 BFGS: 15 16:28:43 -53.061659 0.5954 BFGS: 16 16:28:43 -53.093873 0.6475 BFGS: 17 16:28:43 -53.127022 0.6834 BFGS: 18 16:28:43 -53.160931 0.7073 BFGS: 19 16:28:43 -53.195433 0.7222 BFGS: 20 16:28:43 -53.230375 0.7299 BFGS: 21 16:28:43 -53.265612 0.7319 BFGS: 22 16:28:43 -53.301015 0.7294 BFGS: 23 16:28:43 -53.336461 0.7232 BFGS: 24 16:28:43 -53.371837 0.7139 BFGS: 25 16:28:43 -53.407037 0.7021 BFGS: 26 16:28:43 -53.441959 0.6881 BFGS: 27 16:28:43 -53.476507 0.6721 BFGS: 28 16:28:43 -53.510591 0.6546 BFGS: 29 16:28:43 -53.544121 0.6356 BFGS: 30 16:28:44 -53.577014 0.6153 BFGS: 31 16:28:44 -53.609218 0.5938 BFGS: 32 16:28:44 -53.640594 0.5714 BFGS: 33 16:28:44 -53.671180 0.5479 BFGS: 34 16:28:44 -53.700764 0.5240 BFGS: 35 16:28:44 -53.729316 0.4980 BFGS: 36 16:28:44 -53.756776 0.4722 BFGS: 37 16:28:44 -53.783078 0.4454 BFGS: 38 16:28:44 -53.808580 0.4184 BFGS: 39 16:28:44 -53.832417 0.3905 BFGS: 40 16:28:44 -53.854929 0.3627 BFGS: 41 16:28:44 -53.876067 0.3341 BFGS: 42 16:28:44 -53.895792 0.3056 BFGS: 43 16:28:44 -53.917691 0.2759 BFGS: 44 16:28:44 -53.934649 0.2525 BFGS: 45 16:28:44 -53.950040 0.2221 BFGS: 46 16:28:44 -53.963862 0.1931 BFGS: 47 16:28:44 -53.976117 0.1631 BFGS: 48 16:28:44 -53.986841 0.1347 BFGS: 49 16:28:44 -53.996101 0.1070 BFGS: 50 16:28:44 -54.004031 0.1083 BFGS: 51 16:28:44 -54.010868 0.1227 BFGS: 52 16:28:44 -54.017045 0.1371 BFGS: 53 16:28:44 -54.023362 0.1510 BFGS: 54 16:28:44 -54.031231 0.1642 BFGS: 55 16:28:44 -54.042157 0.1756 BFGS: 56 16:28:44 -54.055415 0.1846 BFGS: 57 16:28:44 -54.074992 0.1948 BFGS: 58 16:28:45 -54.099163 0.2321 BFGS: 59 16:28:45 -54.127977 0.4403 BFGS: 60 16:28:45 -54.155218 0.2705 BFGS: 61 16:28:45 -54.186009 0.7708 BFGS: 62 16:28:45 -54.206079 0.3102 BFGS: 63 16:28:45 -54.225773 0.3300 BFGS: 64 16:28:45 -54.239877 0.2843 BFGS: 65 16:28:45 -54.250768 0.2840 BFGS: 66 16:28:45 -54.259043 0.2534 BFGS: 67 16:28:45 -54.265768 0.2547 BFGS: 68 16:28:45 -54.271144 0.2164 BFGS: 69 16:28:45 -54.275777 0.2400 BFGS: 70 16:28:45 -54.279559 0.1667 BFGS: 71 16:28:45 -54.283002 0.2434 BFGS: 72 16:28:45 -54.285762 0.1515 BFGS: 73 16:28:45 -54.288211 0.1915 BFGS: 74 16:28:45 -54.290185 0.1480 BFGS: 75 16:28:45 -54.291807 0.1565 BFGS: 76 16:28:45 -54.293043 0.1272 BFGS: 77 16:28:45 -54.293924 0.1286 BFGS: 78 16:28:45 -54.294437 0.0908 BFGS: 79 16:28:45 -54.294599 0.1021 BFGS: 80 16:28:45 -54.294682 0.0579 BFGS: 81 16:28:45 -54.294841 0.0500 BFGS: 82 16:28:45 -54.294951 0.0123 BFGS: 83 16:28:45 -54.295059 0.0126 BFGS: 84 16:28:45 -54.295147 0.0112 BFGS: 85 16:28:45 -54.295199 0.0151 BFGS: 86 16:28:45 -54.295214 0.0091 BFGS: 87 16:28:45 -54.295220 0.0069 BFGS: 88 16:28:45 -54.295228 0.0112 BFGS: 89 16:28:45 -54.295248 0.0260 BFGS: 90 16:28:45 -54.295290 0.0435 BFGS: 91 16:28:46 -54.295358 0.0527 BFGS: 92 16:28:46 -54.295419 0.0405 BFGS: 93 16:28:46 -54.295449 0.0164 BFGS: 94 16:28:46 -54.295461 0.0101 BFGS: 95 16:28:46 -54.295470 0.0089 BFGS: 96 16:28:46 -54.295494 0.0174 BFGS: 97 16:28:46 -54.295547 0.0357 BFGS: 98 16:28:46 -54.295680 0.0644 BFGS: 99 16:28:46 -54.295953 0.0973 BFGS: 100 16:28:46 -54.296281 0.1178 BFGS: 101 16:28:46 -54.296662 0.1317 BFGS: 102 16:28:46 -54.297082 0.1413 BFGS: 103 16:28:46 -54.297532 0.1481 BFGS: 104 16:28:46 -54.298000 0.1527 BFGS: 105 16:28:46 -54.298480 0.1555 BFGS: 106 16:28:46 -54.298963 0.1568 BFGS: 107 16:28:46 -54.299442 0.1568 BFGS: 108 16:28:46 -54.299913 0.1552 BFGS: 109 16:28:46 -54.300371 0.1527 BFGS: 110 16:28:46 -54.300809 0.1475 BFGS: 111 16:28:46 -54.301225 0.1432 BFGS: 112 16:28:46 -54.301606 0.1290 BFGS: 113 16:28:46 -54.301968 0.1354 BFGS: 114 16:28:46 -54.302234 0.0740 BFGS: 115 16:28:46 -54.302464 0.1226 BFGS: 116 16:28:46 -54.302633 0.0598 BFGS: 117 16:28:46 -54.302700 0.0271 BFGS: 118 16:28:46 -54.302712 0.0054 BFGS: 119 16:28:46 -54.302719 0.0076 BFGS: 120 16:28:46 -54.302719 0.0032 BFGS: 121 16:28:46 -54.302719 0.0004 BFGS: 122 16:28:46 -54.302719 0.0001 BFGS: 123 16:28:46 -54.302719 0.0000 BFGS: 124 16:28:46 -54.302719 0.0000 BFGS: 125 16:28:46 -54.302719 0.0000 BFGS: 126 16:28:46 -54.302719 0.0000 BFGS: 127 16:28:46 -54.302719 0.0000 BFGS: 128 16:28:46 -54.302719 0.0000 Minimization converged after 128 steps. Maximum force component: 8.532519470407314e-10 eV/Angstrom Maximum stress component: 1.0598481358351564e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.84952843 0.34400741 0.13901343] [0.15047157 0.65599259 0.63901343] [0.15599259 0.34952843 0.38901343] [0.84400741 0.65047157 0.88901343] [0.65047157 0.84400741 0.11098657] [0.34952843 0.15599259 0.61098657] [0.34400741 0.84952843 0.86098657] [0.65599259 0.15047157 0.36098657] [0.94139175 0.24183038 0.21781359] [0.05860825 0.75816962 0.71781359] [0.25816962 0.44139175 0.46781359] [0.74183038 0.55860825 0.96781359] [0.55860825 0.74183038 0.03218641] [0.44139175 0.25816962 0.53218641] [0.24183038 0.94139175 0.78218641] [0.75816962 0.05860825 0.28218641]] cellpar = Cell([[5.071732691013783, -8.25437176313194e-36, 1.4471310278014618e-37], [-2.2813699567091375e-36, 5.071732691013783, 7.085176525203415e-18], [1.0983684246197181e-36, 1.4960178365858305e-17, 9.035300291914641]]) forces = [[ 1.97385156e-10 -7.86113855e-11 1.58480922e-11] [-1.97385156e-10 7.86113855e-11 1.58480922e-11] [ 7.86113855e-11 1.97385156e-10 1.58480922e-11] [-7.86113855e-11 -1.97385156e-10 1.58480922e-11] [-1.97385156e-10 -7.86113855e-11 -1.58480922e-11] [ 1.97385156e-10 7.86113855e-11 -1.58480922e-11] [-7.86113855e-11 1.97385156e-10 -1.58480922e-11] [ 7.86113855e-11 -1.97385156e-10 -1.58480922e-11] [ 5.61882636e-10 8.53251947e-10 -6.81094899e-10] [-5.61882636e-10 -8.53251947e-10 -6.81094899e-10] [-8.53251947e-10 5.61882636e-10 -6.81094899e-10] [ 8.53251947e-10 -5.61882636e-10 -6.81094899e-10] [-5.61882636e-10 8.53251947e-10 6.81094899e-10] [ 5.61882636e-10 -8.53251947e-10 6.81094899e-10] [ 8.53251947e-10 5.61882636e-10 6.81094899e-10] [-8.53251947e-10 -5.61882636e-10 6.81094899e-10]] stress = [-1.05984814e-11 -1.05984814e-11 -4.60861601e-12 4.19544003e-28 -1.37718243e-31 1.36193990e-47] energy per atom = -3.339598646904889 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.8100756 0.35315499 0.00646639] [0.22091196 0.03544087 0.28718425]] spacegroup = 92 cell = [[3.326, 0, 0], [0, 3.326, 0], [0, 0, 11.3164]] ========================================= Step Time Energy fmax BFGS: 0 16:28:48 -49.949702 2.9583 BFGS: 1 16:28:48 -51.082304 1.6775 BFGS: 2 16:28:48 -51.557055 1.3998 BFGS: 3 16:28:48 -51.423746 4.2504 BFGS: 4 16:28:49 -51.692394 1.1084 BFGS: 5 16:28:49 -51.775691 1.0871 BFGS: 6 16:28:49 -51.914050 1.0125 BFGS: 7 16:28:49 -52.035351 0.9279 BFGS: 8 16:28:49 -52.141821 0.8532 BFGS: 9 16:28:49 -52.236021 0.7915 BFGS: 10 16:28:49 -52.320108 0.7362 BFGS: 11 16:28:49 -52.395726 0.6865 BFGS: 12 16:28:49 -52.464246 0.6407 BFGS: 13 16:28:49 -52.525432 0.5992 BFGS: 14 16:28:49 -52.582841 0.5591 BFGS: 15 16:28:50 -52.636318 0.5285 BFGS: 16 16:28:50 -52.686427 0.4939 BFGS: 17 16:28:50 -52.733323 0.4644 BFGS: 18 16:28:50 -52.777668 0.4312 BFGS: 19 16:28:50 -52.819644 0.4084 BFGS: 20 16:28:50 -52.859859 0.3732 BFGS: 21 16:28:50 -52.898063 0.3712 BFGS: 22 16:28:50 -52.935245 0.3165 BFGS: 23 16:28:50 -52.970331 0.3967 BFGS: 24 16:28:50 -53.012409 0.3123 BFGS: 25 16:28:50 -53.045301 0.3501 BFGS: 26 16:28:50 -53.078172 0.3176 BFGS: 27 16:28:50 -53.109463 0.3317 BFGS: 28 16:28:50 -53.144476 0.3145 BFGS: 29 16:28:50 -53.174315 0.3116 BFGS: 30 16:28:51 -53.203357 0.3015 BFGS: 31 16:28:51 -53.231584 0.2949 BFGS: 32 16:28:51 -53.259013 0.2856 BFGS: 33 16:28:51 -53.285583 0.2781 BFGS: 34 16:28:51 -53.311296 0.2698 BFGS: 35 16:28:51 -53.336082 0.2626 BFGS: 36 16:28:51 -53.359925 0.2559 BFGS: 37 16:28:51 -53.382753 0.2501 BFGS: 38 16:28:51 -53.404540 0.2457 BFGS: 39 16:28:51 -53.425213 0.2418 BFGS: 40 16:28:51 -53.444745 0.2401 BFGS: 41 16:28:52 -53.463066 0.2381 BFGS: 42 16:28:52 -53.480155 0.2390 BFGS: 43 16:28:52 -53.495949 0.2382 BFGS: 44 16:28:52 -53.510440 0.2414 BFGS: 45 16:28:52 -53.523575 0.2399 BFGS: 46 16:28:52 -53.535368 0.2454 BFGS: 47 16:28:52 -53.545775 0.2396 BFGS: 48 16:28:52 -53.554847 0.2491 BFGS: 49 16:28:52 -53.562554 0.2296 BFGS: 50 16:28:52 -53.569009 0.2557 BFGS: 51 16:28:52 -53.574225 0.1844 BFGS: 52 16:28:52 -53.578428 0.3137 BFGS: 53 16:28:52 -53.581891 0.1278 BFGS: 54 16:28:53 -53.585138 0.3854 BFGS: 55 16:28:53 -53.591179 0.2053 BFGS: 56 16:28:53 -53.608857 0.1343 BFGS: 57 16:28:53 -53.618595 0.1686 BFGS: 58 16:28:53 -53.626180 0.2362 BFGS: 59 16:28:53 -53.632258 0.2999 BFGS: 60 16:28:53 -53.637274 0.3127 BFGS: 61 16:28:53 -53.641203 0.3966 BFGS: 62 16:28:53 -53.644673 0.2381 BFGS: 63 16:28:53 -53.647085 0.4747 BFGS: 64 16:28:53 -53.646729 0.2978 BFGS: 65 16:28:53 -53.650456 0.1532 BFGS: 66 16:28:53 -53.654443 0.2724 BFGS: 67 16:28:53 -53.656821 0.3675 BFGS: 68 16:28:53 -53.665273 0.3517 BFGS: 69 16:28:53 -53.669451 0.2539 BFGS: 70 16:28:53 -53.672771 0.1687 BFGS: 71 16:28:54 -53.675546 0.1138 BFGS: 72 16:28:54 -53.677931 0.1112 BFGS: 73 16:28:54 -53.680017 0.1083 BFGS: 74 16:28:54 -53.681891 0.1057 BFGS: 75 16:28:54 -53.683656 0.1035 BFGS: 76 16:28:54 -53.685438 0.1019 BFGS: 77 16:28:54 -53.687364 0.1071 BFGS: 78 16:28:54 -53.689525 0.1647 BFGS: 79 16:28:54 -53.691964 0.2258 BFGS: 80 16:28:54 -53.694681 0.2862 BFGS: 81 16:28:54 -53.697653 0.3439 BFGS: 82 16:28:54 -53.700860 0.3976 BFGS: 83 16:28:54 -53.704287 0.4475 BFGS: 84 16:28:54 -53.707923 0.4940 BFGS: 85 16:28:54 -53.711766 0.5375 BFGS: 86 16:28:54 -53.715812 0.5786 BFGS: 87 16:28:54 -53.720062 0.6177 BFGS: 88 16:28:54 -53.724516 0.6551 BFGS: 89 16:28:54 -53.729176 0.6910 BFGS: 90 16:28:55 -53.734044 0.7258 BFGS: 91 16:28:55 -53.739123 0.7594 BFGS: 92 16:28:55 -53.744414 0.7919 BFGS: 93 16:28:55 -53.749922 0.8233 BFGS: 94 16:28:55 -53.752579 0.8502 BFGS: 95 16:28:55 -53.758134 0.8695 BFGS: 96 16:28:55 -53.763994 0.8964 BFGS: 97 16:28:55 -53.770109 0.9182 BFGS: 98 16:28:55 -53.776405 0.9366 BFGS: 99 16:28:55 -53.782723 0.9457 BFGS: 100 16:28:55 -53.789077 0.9575 BFGS: 101 16:28:55 -53.795501 0.9692 BFGS: 102 16:28:55 -53.802016 0.9809 BFGS: 103 16:28:55 -53.808651 0.9917 BFGS: 104 16:28:55 -53.815431 1.0010 BFGS: 105 16:28:55 -53.821965 1.0079 BFGS: 106 16:28:55 -53.829099 1.0122 BFGS: 107 16:28:55 -53.836488 1.0093 BFGS: 108 16:28:55 -53.844168 0.9977 BFGS: 109 16:28:55 -53.852168 0.9726 BFGS: 110 16:28:55 -53.860503 0.9280 BFGS: 111 16:28:55 -53.869198 0.8615 BFGS: 112 16:28:55 -53.877954 0.7262 BFGS: 113 16:28:55 -53.886478 0.5146 BFGS: 114 16:28:55 -53.894158 0.2259 BFGS: 115 16:28:55 -53.900206 0.1102 BFGS: 116 16:28:56 -53.904244 0.4143 BFGS: 117 16:28:56 -53.906773 0.6525 BFGS: 118 16:28:56 -53.908647 0.8251 BFGS: 119 16:28:56 -53.910341 0.9521 BFGS: 120 16:28:56 -53.902417 1.0579 BFGS: 121 16:28:56 -53.903857 1.1557 BFGS: 122 16:28:56 -53.905357 1.2064 BFGS: 123 16:28:56 -53.906888 1.2611 BFGS: 124 16:28:56 -53.908481 1.2924 BFGS: 125 16:28:56 -53.910106 1.3238 BFGS: 126 16:28:56 -53.911774 1.3427 BFGS: 127 16:28:56 -53.913468 1.3593 BFGS: 128 16:28:56 -53.915189 1.3685 BFGS: 129 16:28:56 -53.916927 1.3747 BFGS: 130 16:28:57 -53.918681 1.3759 BFGS: 131 16:28:57 -53.920445 1.3742 BFGS: 132 16:28:57 -53.922214 1.3687 BFGS: 133 16:28:57 -53.923983 1.3606 BFGS: 134 16:28:57 -53.925750 1.3494 BFGS: 135 16:28:57 -53.927510 1.3360 BFGS: 136 16:28:57 -53.929258 1.3200 BFGS: 137 16:28:57 -53.930992 1.3020 BFGS: 138 16:28:57 -53.932693 1.2819 BFGS: 139 16:28:57 -53.934386 1.2604 BFGS: 140 16:28:57 -53.936054 1.2369 BFGS: 141 16:28:57 -53.937696 1.2120 BFGS: 142 16:28:57 -53.939307 1.1857 BFGS: 143 16:28:57 -53.940885 1.1583 BFGS: 144 16:28:58 -53.942428 1.1297 BFGS: 145 16:28:58 -53.943935 1.1003 BFGS: 146 16:28:58 -53.945403 1.0700 BFGS: 147 16:28:58 -53.946831 1.0393 BFGS: 148 16:28:58 -53.948219 1.0078 BFGS: 149 16:28:58 -53.949565 0.9761 BFGS: 150 16:28:58 -53.950868 0.9438 BFGS: 151 16:28:58 -53.952128 0.9116 BFGS: 152 16:28:58 -53.953344 0.8789 BFGS: 153 16:28:58 -53.954517 0.8466 BFGS: 154 16:28:58 -53.955645 0.8138 BFGS: 155 16:28:58 -53.956730 0.7817 BFGS: 156 16:28:58 -53.957770 0.7489 BFGS: 157 16:28:58 -53.958766 0.7176 BFGS: 158 16:28:58 -53.959719 0.6846 BFGS: 159 16:28:58 -53.960627 0.6549 BFGS: 160 16:28:58 -53.961492 0.6206 BFGS: 161 16:28:58 -53.962313 0.5949 BFGS: 162 16:28:58 -53.963092 0.5555 BFGS: 163 16:28:58 -53.963825 0.5398 BFGS: 164 16:28:58 -53.964518 0.4890 BFGS: 165 16:28:58 -53.965164 0.4815 BFGS: 166 16:28:58 -53.965770 0.4356 BFGS: 167 16:28:58 -53.966332 0.4178 BFGS: 168 16:28:59 -53.966853 0.3823 BFGS: 169 16:28:59 -53.967332 0.3588 BFGS: 170 16:28:59 -53.967770 0.3271 BFGS: 171 16:28:59 -53.968166 0.3019 BFGS: 172 16:28:59 -53.968521 0.2710 BFGS: 173 16:28:59 -53.968835 0.2450 BFGS: 174 16:28:59 -53.969107 0.2127 BFGS: 175 16:28:59 -53.969338 0.1861 BFGS: 176 16:28:59 -53.969527 0.1472 BFGS: 177 16:28:59 -53.969677 0.1223 BFGS: 178 16:28:59 -53.969781 0.0491 BFGS: 179 16:28:59 -53.969865 0.0797 BFGS: 180 16:28:59 -53.970031 0.0024 BFGS: 181 16:28:59 -53.970140 0.0140 BFGS: 182 16:28:59 -53.970221 0.0185 BFGS: 183 16:28:59 -53.970276 0.0149 BFGS: 184 16:28:59 -53.970302 0.0061 BFGS: 185 16:28:59 -53.970304 0.0010 BFGS: 186 16:28:59 -53.970305 0.0005 BFGS: 187 16:28:59 -53.970306 0.0010 BFGS: 188 16:28:59 -53.970306 0.0006 BFGS: 189 16:28:59 -53.970307 0.0002 BFGS: 190 16:28:59 -53.970307 0.0003 BFGS: 191 16:28:59 -53.970307 0.0004 BFGS: 192 16:28:59 -53.970307 0.0005 BFGS: 193 16:28:59 -53.970307 0.0006 BFGS: 194 16:28:59 -53.970308 0.0007 BFGS: 195 16:28:59 -53.970309 0.0008 BFGS: 196 16:29:00 -53.970311 0.0010 BFGS: 197 16:29:00 -53.970314 0.0011 BFGS: 198 16:29:00 -53.970317 0.0010 BFGS: 199 16:29:00 -53.970318 0.0006 BFGS: 200 16:29:00 -53.970317 0.0001 BFGS: 201 16:29:00 -53.970317 0.0000 BFGS: 202 16:29:00 -53.970317 0.0000 BFGS: 203 16:29:00 -53.970317 0.0000 BFGS: 204 16:29:00 -53.970317 0.0000 BFGS: 205 16:29:00 -53.970317 0.0000 BFGS: 206 16:29:00 -53.970317 0.0000 Minimization converged after 206 steps. Maximum force component: 1.0657780683909936e-09 eV/Angstrom Maximum stress component: 2.7875345004282682e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.81069776 0.36784171 0.00387093] [0.18930224 0.63215829 0.50387093] [0.13215829 0.31069776 0.25387093] [0.86784171 0.68930224 0.75387093] [0.68930224 0.86784171 0.24612907] [0.31069776 0.13215829 0.74612907] [0.36784171 0.81069776 0.99612907] [0.63215829 0.18930224 0.49612907] [0.18725566 0.05569474 0.27135283] [0.81274434 0.94430526 0.77135283] [0.44430526 0.68725566 0.52135283] [0.55569474 0.31274434 0.02135283] [0.31274434 0.55569474 0.97864717] [0.68725566 0.44430526 0.47864717] [0.05569474 0.18725566 0.72864717] [0.94430526 0.81274434 0.22864717]] cellpar = Cell([[3.6611450820259415, 4.60673428176503e-36, -7.937277873309751e-36], [-2.092180137394971e-36, 3.661145082025945, 9.574185329211237e-17], [-3.074507057217092e-35, 3.7512789445450404e-16, 16.097645626699343]]) forces = [[-1.85819536e-10 3.18312743e-10 -3.69296132e-11] [ 1.85819536e-10 -3.18312743e-10 -3.69296132e-11] [-3.18312743e-10 -1.85819536e-10 -3.69296132e-11] [ 3.18312743e-10 1.85819536e-10 -3.69296132e-11] [ 1.85819536e-10 3.18312743e-10 3.69296132e-11] [-1.85819536e-10 -3.18312743e-10 3.69296132e-11] [ 3.18312743e-10 -1.85819536e-10 3.69296132e-11] [-3.18312743e-10 1.85819536e-10 3.69296132e-11] [-9.36768775e-10 -1.06577807e-09 -5.72570319e-10] [ 9.36768775e-10 1.06577807e-09 -5.72570319e-10] [ 1.06577807e-09 -9.36768775e-10 -5.72570319e-10] [-1.06577807e-09 9.36768775e-10 -5.72570319e-10] [ 9.36768775e-10 -1.06577807e-09 5.72570319e-10] [-9.36768775e-10 1.06577807e-09 5.72570319e-10] [-1.06577807e-09 -9.36768775e-10 5.72570319e-10] [ 1.06577807e-09 9.36768775e-10 5.72570319e-10]] stress = [ 2.78753450e-11 2.78753450e-11 2.26708650e-12 2.81665854e-27 -3.04695555e-47 -3.68890005e-62] energy per atom = -3.3188235096996728 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1