element(s): ['H', 'O'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4047', '1.6143665', '0.97441369', '61.8402', '0.32550204', '0.96273838', '0.87334756', '0.073718017', '0.24232287', '0.85631657', '0.532338', '0.26726333', '0.31251939', '0.4368971', '0.25895321', '0.85498429', '0.31521191', '0.19174281', '0.7405473', '0.660582', '0.3269794', '0.07240481'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.12665244 0.96273838 0.32550204] [0.14368343 0.24232287 0.07371802] [0.68748061 0.26726333 0.532338 ] [0.14501571 0.25895321 0.4368971 ] [0.2594527 0.19174281 0.31521191] [0.92759519 0.3269794 0.660582 ]] spacegroup = 4 cell = [[4.292, 0, 0], [0, 7.1108, 0], [-2.0787202300013, 0, 3.8833367476158]] ========================================= Step Time Energy fmax BFGS: 0 02:57:17 -44.359350 0.8068 BFGS: 1 02:57:17 -44.420422 0.6172 BFGS: 2 02:57:17 -44.531364 0.2475 BFGS: 3 02:57:17 -44.537226 0.1884 BFGS: 4 02:57:17 -44.544311 0.2031 BFGS: 5 02:57:17 -44.549217 0.2042 BFGS: 6 02:57:17 -44.560426 0.3239 BFGS: 7 02:57:17 -44.575704 0.4050 BFGS: 8 02:57:17 -44.595376 0.3158 BFGS: 9 02:57:17 -44.610684 0.3312 BFGS: 10 02:57:17 -44.620032 0.2414 BFGS: 11 02:57:17 -44.625304 0.1526 BFGS: 12 02:57:17 -44.628340 0.1479 BFGS: 13 02:57:17 -44.633198 0.1829 BFGS: 14 02:57:17 -44.640310 0.2198 BFGS: 15 02:57:17 -44.651971 0.3008 BFGS: 16 02:57:17 -44.661867 0.3078 BFGS: 17 02:57:17 -44.672029 0.2959 BFGS: 18 02:57:17 -44.683059 0.2979 BFGS: 19 02:57:17 -44.692835 0.2643 BFGS: 20 02:57:17 -44.700300 0.2338 BFGS: 21 02:57:17 -44.707149 0.2504 BFGS: 22 02:57:18 -44.714706 0.2843 BFGS: 23 02:57:18 -44.722493 0.3028 BFGS: 24 02:57:18 -44.730738 0.3127 BFGS: 25 02:57:18 -44.739334 0.3175 BFGS: 26 02:57:18 -44.748189 0.3193 BFGS: 27 02:57:18 -44.757405 0.3189 BFGS: 28 02:57:18 -44.766864 0.3181 BFGS: 29 02:57:18 -44.776292 0.3162 BFGS: 30 02:57:18 -44.786132 0.3141 BFGS: 31 02:57:18 -44.796733 0.3118 BFGS: 32 02:57:18 -44.806562 0.3091 BFGS: 33 02:57:18 -44.816692 0.3056 BFGS: 34 02:57:18 -44.826791 0.3028 BFGS: 35 02:57:18 -44.837248 0.3022 BFGS: 36 02:57:18 -44.847548 0.3041 BFGS: 37 02:57:18 -44.858842 0.3095 BFGS: 38 02:57:18 -44.869350 0.3099 BFGS: 39 02:57:18 -44.881189 0.3175 BFGS: 40 02:57:18 -44.892105 0.3165 BFGS: 41 02:57:18 -44.904237 0.3283 BFGS: 42 02:57:18 -44.915413 0.3355 BFGS: 43 02:57:18 -44.928087 0.3481 BFGS: 44 02:57:18 -44.940135 0.3558 BFGS: 45 02:57:18 -44.953348 0.3673 BFGS: 46 02:57:19 -44.965308 0.3745 BFGS: 47 02:57:19 -44.979893 0.3851 BFGS: 48 02:57:19 -44.992501 0.3894 BFGS: 49 02:57:19 -45.005583 0.3965 BFGS: 50 02:57:19 -45.019932 0.3989 BFGS: 51 02:57:19 -45.033723 0.3955 BFGS: 52 02:57:19 -45.047655 0.3917 BFGS: 53 02:57:19 -45.060486 0.3714 BFGS: 54 02:57:19 -45.073246 0.3657 BFGS: 55 02:57:19 -45.086276 0.3166 BFGS: 56 02:57:19 -45.096656 0.2627 BFGS: 57 02:57:19 -45.106726 0.2422 BFGS: 58 02:57:19 -45.116217 0.2436 BFGS: 59 02:57:19 -45.124565 0.2415 BFGS: 60 02:57:19 -45.132577 0.2400 BFGS: 61 02:57:19 -45.140355 0.2368 BFGS: 62 02:57:19 -45.148487 0.2449 BFGS: 63 02:57:19 -45.156531 0.2526 BFGS: 64 02:57:19 -45.165948 0.2599 BFGS: 65 02:57:19 -45.174860 0.2657 BFGS: 66 02:57:19 -45.185116 0.2722 BFGS: 67 02:57:20 -45.195682 0.2832 BFGS: 68 02:57:20 -45.205102 0.2842 BFGS: 69 02:57:20 -45.217679 0.2893 BFGS: 70 02:57:20 -45.228124 0.2820 BFGS: 71 02:57:20 -45.241860 0.2830 BFGS: 72 02:57:20 -45.254567 0.2741 BFGS: 73 02:57:20 -45.270668 0.2665 BFGS: 74 02:57:20 -45.286091 0.2416 BFGS: 75 02:57:20 -45.305245 0.2123 BFGS: 76 02:57:20 -45.319703 0.1888 BFGS: 77 02:57:20 -45.327392 0.2045 BFGS: 78 02:57:20 -45.332793 0.2173 BFGS: 79 02:57:20 -45.338961 0.2232 BFGS: 80 02:57:20 -45.344100 0.2204 BFGS: 81 02:57:20 -45.350336 0.2139 BFGS: 82 02:57:20 -45.357450 0.2037 BFGS: 83 02:57:20 -45.366221 0.1921 BFGS: 84 02:57:20 -45.378961 0.1872 BFGS: 85 02:57:21 -45.396792 0.2052 BFGS: 86 02:57:21 -45.416758 0.2283 BFGS: 87 02:57:21 -45.437542 0.2781 BFGS: 88 02:57:21 -45.453798 0.3077 BFGS: 89 02:57:21 -45.468693 0.3258 BFGS: 90 02:57:21 -45.482559 0.3379 BFGS: 91 02:57:21 -45.497516 0.3453 BFGS: 92 02:57:21 -45.513484 0.3474 BFGS: 93 02:57:21 -45.527970 0.3431 BFGS: 94 02:57:21 -45.544483 0.3245 BFGS: 95 02:57:21 -45.561747 0.3173 BFGS: 96 02:57:21 -45.579596 0.2986 BFGS: 97 02:57:21 -45.597793 0.2902 BFGS: 98 02:57:21 -45.616320 0.2806 BFGS: 99 02:57:21 -45.635693 0.2687 BFGS: 100 02:57:21 -45.640002 0.2676 BFGS: 101 02:57:21 -45.654148 0.2863 BFGS: 102 02:57:22 -45.669385 0.2492 BFGS: 103 02:57:22 -45.680847 0.2438 BFGS: 104 02:57:22 -45.686801 0.2118 BFGS: 105 02:57:22 -45.692797 0.2073 BFGS: 106 02:57:22 -45.700943 0.1932 BFGS: 107 02:57:22 -45.708721 0.1911 BFGS: 108 02:57:22 -45.724082 0.2248 BFGS: 109 02:57:22 -45.735176 0.2210 BFGS: 110 02:57:22 -45.747492 0.2155 BFGS: 111 02:57:22 -45.760205 0.2030 BFGS: 112 02:57:22 -45.772069 0.2011 BFGS: 113 02:57:22 -45.783020 0.1677 BFGS: 114 02:57:22 -45.792981 0.1699 BFGS: 115 02:57:22 -45.799623 0.1735 BFGS: 116 02:57:22 -45.805156 0.1910 BFGS: 117 02:57:22 -45.812303 0.1913 BFGS: 118 02:57:23 -45.824696 0.2388 BFGS: 119 02:57:23 -45.840301 0.2623 BFGS: 120 02:57:23 -45.862175 0.3161 BFGS: 121 02:57:23 -45.880530 0.3153 BFGS: 122 02:57:23 -45.896074 0.2933 BFGS: 123 02:57:23 -45.909913 0.2466 BFGS: 124 02:57:23 -45.921569 0.1886 BFGS: 125 02:57:23 -45.930792 0.1895 BFGS: 126 02:57:23 -45.959382 0.1780 BFGS: 127 02:57:23 -45.967568 0.2262 BFGS: 128 02:57:23 -45.976974 0.2556 BFGS: 129 02:57:23 -45.991210 0.2678 BFGS: 130 02:57:23 -46.003957 0.2341 BFGS: 131 02:57:23 -46.015521 0.2862 BFGS: 132 02:57:24 -46.027354 0.3813 BFGS: 133 02:57:24 -46.038013 0.4689 BFGS: 134 02:57:24 -46.047499 0.5568 BFGS: 135 02:57:24 -46.057988 0.5836 BFGS: 136 02:57:24 -46.071768 0.4940 BFGS: 137 02:57:24 -46.068944 0.3244 BFGS: 138 02:57:24 -46.079221 0.2939 BFGS: 139 02:57:24 -46.091940 0.1571 BFGS: 140 02:57:24 -46.103809 0.1513 BFGS: 141 02:57:24 -46.108282 0.1508 BFGS: 142 02:57:24 -46.111553 0.1230 BFGS: 143 02:57:24 -46.114123 0.1271 BFGS: 144 02:57:24 -46.116661 0.1366 BFGS: 145 02:57:24 -46.118821 0.1861 BFGS: 146 02:57:25 -46.123981 0.1918 BFGS: 147 02:57:25 -46.129992 0.2394 BFGS: 148 02:57:25 -46.137182 0.3182 BFGS: 149 02:57:25 -46.144368 0.3673 BFGS: 150 02:57:25 -46.152256 0.3927 BFGS: 151 02:57:25 -46.161229 0.4143 BFGS: 152 02:57:25 -46.169171 0.4300 BFGS: 153 02:57:25 -46.177261 0.4305 BFGS: 154 02:57:25 -46.184743 0.4260 BFGS: 155 02:57:25 -46.192558 0.4116 BFGS: 156 02:57:25 -46.200177 0.4013 BFGS: 157 02:57:25 -46.207686 0.3826 BFGS: 158 02:57:25 -46.214517 0.3617 BFGS: 159 02:57:25 -46.221246 0.3294 BFGS: 160 02:57:25 -46.227405 0.3030 BFGS: 161 02:57:25 -46.234317 0.2359 BFGS: 162 02:57:26 -46.239130 0.1918 BFGS: 163 02:57:26 -46.243468 0.1287 BFGS: 164 02:57:26 -46.246295 0.1264 BFGS: 165 02:57:26 -46.248682 0.0829 BFGS: 166 02:57:26 -46.249993 0.1044 BFGS: 167 02:57:26 -46.252002 0.1225 BFGS: 168 02:57:26 -46.255536 0.1188 BFGS: 169 02:57:26 -46.256781 0.1266 BFGS: 170 02:57:26 -46.259314 0.1257 BFGS: 171 02:57:26 -46.263421 0.2010 BFGS: 172 02:57:26 -46.267555 0.2359 BFGS: 173 02:57:26 -46.272388 0.2040 BFGS: 174 02:57:26 -46.276405 0.1187 BFGS: 175 02:57:26 -46.280393 0.1286 BFGS: 176 02:57:26 -46.282034 0.0992 BFGS: 177 02:57:27 -46.283955 0.1206 BFGS: 178 02:57:27 -46.286211 0.1340 BFGS: 179 02:57:27 -46.288787 0.1327 BFGS: 180 02:57:27 -46.290921 0.0694 BFGS: 181 02:57:27 -46.292903 0.0911 BFGS: 182 02:57:27 -46.294408 0.0759 BFGS: 183 02:57:27 -46.295871 0.0734 BFGS: 184 02:57:27 -46.297974 0.0864 BFGS: 185 02:57:27 -46.300898 0.0890 BFGS: 186 02:57:27 -46.303695 0.0754 BFGS: 187 02:57:27 -46.305116 0.0558 BFGS: 188 02:57:27 -46.305384 0.0357 BFGS: 189 02:57:27 -46.305825 0.0423 BFGS: 190 02:57:27 -46.306288 0.0417 BFGS: 191 02:57:28 -46.306722 0.0479 BFGS: 192 02:57:28 -46.307398 0.0539 BFGS: 193 02:57:28 -46.307973 0.0518 BFGS: 194 02:57:28 -46.309094 0.0424 BFGS: 195 02:57:28 -46.310198 0.0596 BFGS: 196 02:57:28 -46.310944 0.0626 BFGS: 197 02:57:28 -46.311264 0.0313 BFGS: 198 02:57:28 -46.311222 0.0276 BFGS: 199 02:57:28 -46.310925 0.0320 BFGS: 200 02:57:28 -46.311112 0.0357 BFGS: 201 02:57:28 -46.311183 0.0445 BFGS: 202 02:57:28 -46.311509 0.0324 BFGS: 203 02:57:28 -46.311727 0.0282 BFGS: 204 02:57:28 -46.312117 0.0261 BFGS: 205 02:57:28 -46.312616 0.0303 BFGS: 206 02:57:29 -46.313345 0.0387 BFGS: 207 02:57:29 -46.313915 0.0405 BFGS: 208 02:57:29 -46.314380 0.0368 BFGS: 209 02:57:29 -46.314513 0.0276 BFGS: 210 02:57:29 -46.314782 0.0271 BFGS: 211 02:57:29 -46.314914 0.0523 BFGS: 212 02:57:29 -46.315560 0.0600 BFGS: 213 02:57:29 -46.316398 0.0593 BFGS: 214 02:57:29 -46.316898 0.0527 BFGS: 215 02:57:29 -46.317510 0.0462 BFGS: 216 02:57:29 -46.318082 0.0448 BFGS: 217 02:57:29 -46.319253 0.0472 BFGS: 218 02:57:29 -46.319716 0.0540 BFGS: 219 02:57:29 -46.319795 0.0573 BFGS: 220 02:57:30 -46.320477 0.0645 BFGS: 221 02:57:30 -46.320643 0.0671 BFGS: 222 02:57:30 -46.321365 0.0725 BFGS: 223 02:57:30 -46.323327 0.0806 BFGS: 224 02:57:30 -46.324056 0.0812 BFGS: 225 02:57:30 -46.326008 0.0882 BFGS: 226 02:57:30 -46.328267 0.0923 BFGS: 227 02:57:30 -46.331064 0.0943 BFGS: 228 02:57:30 -46.332136 0.1872 BFGS: 229 02:57:30 -46.330414 0.4225 BFGS: 230 02:57:30 -46.340366 0.2589 BFGS: 231 02:57:30 -46.343291 0.1250 BFGS: 232 02:57:30 -46.348342 0.1038 BFGS: 233 02:57:30 -46.353663 0.1057 BFGS: 234 02:57:30 -46.359073 0.1142 BFGS: 235 02:57:31 -46.364697 0.1280 BFGS: 236 02:57:31 -46.370754 0.1345 BFGS: 237 02:57:31 -46.376145 0.1396 BFGS: 238 02:57:31 -46.380765 0.1407 BFGS: 239 02:57:31 -46.385544 0.1405 BFGS: 240 02:57:31 -46.390183 0.1372 BFGS: 241 02:57:31 -46.394702 0.1340 BFGS: 242 02:57:31 -46.397921 0.1277 BFGS: 243 02:57:31 -46.401448 0.1243 BFGS: 244 02:57:31 -46.404729 0.1187 BFGS: 245 02:57:31 -46.407840 0.1135 BFGS: 246 02:57:31 -46.410026 0.1118 BFGS: 247 02:57:31 -46.412187 0.0940 BFGS: 248 02:57:32 -46.414025 0.0915 BFGS: 249 02:57:32 -46.438102 0.1334 BFGS: 250 02:57:32 -46.444563 0.1016 BFGS: 251 02:57:32 -46.449257 0.0680 BFGS: 252 02:57:32 -46.452538 0.0578 BFGS: 253 02:57:32 -46.454719 0.0942 BFGS: 254 02:57:32 -46.456548 0.0906 BFGS: 255 02:57:32 -46.457440 0.1084 BFGS: 256 02:57:32 -46.460115 0.1066 BFGS: 257 02:57:32 -46.461846 0.1068 BFGS: 258 02:57:32 -46.463204 0.1029 BFGS: 259 02:57:32 -46.464218 0.0952 BFGS: 260 02:57:32 -46.464932 0.0865 BFGS: 261 02:57:33 -46.466479 0.0807 BFGS: 262 02:57:33 -46.468183 0.0832 BFGS: 263 02:57:33 -46.469572 0.0869 BFGS: 264 02:57:33 -46.471249 0.0838 BFGS: 265 02:57:33 -46.473222 0.0798 BFGS: 266 02:57:33 -46.475570 0.1316 BFGS: 267 02:57:33 -46.476968 0.1155 BFGS: 268 02:57:33 -46.479994 0.0846 BFGS: 269 02:57:33 -46.483433 0.0673 BFGS: 270 02:57:33 -46.486485 0.0497 BFGS: 271 02:57:33 -46.489765 0.0414 BFGS: 272 02:57:33 -46.490729 0.0602 BFGS: 273 02:57:34 -46.491283 0.0491 BFGS: 274 02:57:34 -46.491829 0.0535 BFGS: 275 02:57:34 -46.492864 0.0507 BFGS: 276 02:57:34 -46.493424 0.0518 BFGS: 277 02:57:34 -46.494102 0.0581 BFGS: 278 02:57:34 -46.495201 0.0681 BFGS: 279 02:57:34 -46.496376 0.0631 BFGS: 280 02:57:34 -46.499892 0.1015 BFGS: 281 02:57:34 -46.501657 0.1169 BFGS: 282 02:57:34 -46.504881 0.1178 BFGS: 283 02:57:34 -46.507006 0.0784 BFGS: 284 02:57:35 -46.508468 0.0760 BFGS: 285 02:57:35 -46.508874 0.0666 BFGS: 286 02:57:35 -46.510540 0.0281 BFGS: 287 02:57:35 -46.510691 0.0212 BFGS: 288 02:57:35 -46.510706 0.0037 BFGS: 289 02:57:35 -46.510714 0.0022 BFGS: 290 02:57:35 -46.510717 0.0018 BFGS: 291 02:57:35 -46.510718 0.0015 BFGS: 292 02:57:35 -46.510717 0.0005 BFGS: 293 02:57:35 -46.510717 0.0004 BFGS: 294 02:57:35 -46.510717 0.0004 BFGS: 295 02:57:35 -46.510717 0.0004 BFGS: 296 02:57:36 -46.510717 0.0003 BFGS: 297 02:57:36 -46.510717 0.0003 BFGS: 298 02:57:36 -46.510716 0.0003 BFGS: 299 02:57:36 -46.510716 0.0003 BFGS: 300 02:57:36 -46.510716 0.0003 BFGS: 301 02:57:36 -46.510716 0.0003 BFGS: 302 02:57:36 -46.510717 0.0002 BFGS: 303 02:57:36 -46.510718 0.0001 BFGS: 304 02:57:36 -46.510718 0.0001 BFGS: 305 02:57:36 -46.510718 0.0000 BFGS: 306 02:57:36 -46.510718 0.0000 BFGS: 307 02:57:36 -46.510718 0.0000 BFGS: 308 02:57:37 -46.510718 0.0000 BFGS: 309 02:57:37 -46.510718 0.0000 BFGS: 310 02:57:37 -46.510718 0.0000 BFGS: 311 02:57:37 -46.510718 0.0000 BFGS: 312 02:57:37 -46.510718 0.0000 BFGS: 313 02:57:37 -46.510718 0.0000 BFGS: 314 02:57:37 -46.510718 0.0000 BFGS: 315 02:57:37 -46.510718 0.0000 BFGS: 316 02:57:37 -46.510718 0.0000 BFGS: 317 02:57:37 -46.510718 0.0000 BFGS: 318 02:57:37 -46.510718 0.0000 BFGS: 319 02:57:38 -46.510718 0.0000 BFGS: 320 02:57:38 -46.510718 0.0000 BFGS: 321 02:57:38 -46.510718 0.0000 BFGS: 322 02:57:38 -46.510718 0.0000 BFGS: 323 02:57:38 -46.510718 0.0000 BFGS: 324 02:57:38 -46.510718 0.0000 BFGS: 325 02:57:38 -46.510718 0.0000 BFGS: 326 02:57:38 -46.510718 0.0000 BFGS: 327 02:57:38 -46.510718 0.0000 BFGS: 328 02:57:38 -46.510718 0.0000 BFGS: 329 02:57:38 -46.510718 0.0000 BFGS: 330 02:57:38 -46.510718 0.0000 BFGS: 331 02:57:39 -46.510718 0.0000 BFGS: 332 02:57:39 -46.510718 0.0000 BFGS: 333 02:57:39 -46.510718 0.0000 BFGS: 334 02:57:39 -46.510718 0.0000 BFGS: 335 02:57:39 -46.510718 0.0000 BFGS: 336 02:57:39 -46.510718 0.0000 BFGS: 337 02:57:39 -46.510718 0.0000 BFGS: 338 02:57:39 -46.510718 0.0000 BFGS: 339 02:57:39 -46.510718 0.0000 BFGS: 340 02:57:39 -46.510718 0.0000 BFGS: 341 02:57:39 -46.510718 0.0000 BFGS: 342 02:57:39 -46.510718 0.0000 BFGS: 343 02:57:40 -46.510718 0.0000 BFGS: 344 02:57:40 -46.510718 0.0000 BFGS: 345 02:57:40 -46.510718 0.0000 BFGS: 346 02:57:40 -46.510718 0.0000 BFGS: 347 02:57:40 -46.510718 0.0000 BFGS: 348 02:57:40 -46.510718 0.0000 BFGS: 349 02:57:40 -46.510718 0.0000 BFGS: 350 02:57:40 -46.510718 0.0000 BFGS: 351 02:57:40 -46.510718 0.0000 BFGS: 352 02:57:40 -46.510718 0.0000 BFGS: 353 02:57:40 -46.510718 0.0000 BFGS: 354 02:57:41 -46.510718 0.0000 BFGS: 355 02:57:41 -46.510718 0.0000 BFGS: 356 02:57:41 -46.510718 0.0000 BFGS: 357 02:57:41 -46.510718 0.0000 BFGS: 358 02:57:41 -46.510718 0.0000 BFGS: 359 02:57:41 -46.510718 0.0000 BFGS: 360 02:57:41 -46.510718 0.0000 BFGS: 361 02:57:41 -46.510718 0.0000 BFGS: 362 02:57:41 -46.510718 0.0000 BFGS: 363 02:57:41 -46.510718 0.0000 BFGS: 364 02:57:41 -46.510718 0.0000 BFGS: 365 02:57:41 -46.510718 0.0000 BFGS: 366 02:57:42 -46.510718 0.0000 BFGS: 367 02:57:42 -46.510718 0.0000 BFGS: 368 02:57:42 -46.510718 0.0000 BFGS: 369 02:57:42 -46.510718 0.0000 BFGS: 370 02:57:42 -46.510718 0.0000 BFGS: 371 02:57:42 -46.510718 0.0000 BFGS: 372 02:57:42 -46.510718 0.0000 BFGS: 373 02:57:42 -46.510718 0.0000 BFGS: 374 02:57:42 -46.510718 0.0000 BFGS: 375 02:57:42 -46.510718 0.0000 BFGS: 376 02:57:42 -46.510718 0.0000 BFGS: 377 02:57:42 -46.510718 0.0000 BFGS: 378 02:57:43 -46.510718 0.0000 BFGS: 379 02:57:43 -46.510718 0.0000 BFGS: 380 02:57:43 -46.510718 0.0000 BFGS: 381 02:57:43 -46.510718 0.0000 BFGS: 382 02:57:43 -46.510718 0.0000 BFGS: 383 02:57:43 -46.510718 0.0000 Minimization converged after 383 steps. Maximum force component: 4.76662190065846e-09 eV/Angstrom Maximum stress component: 9.733261830854668e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.19794397 0.93980586 0.08072237] [0.80205603 0.43980586 0.91927763] [0.29195216 0.35453284 0.09547998] [0.70804784 0.85453284 0.90452002] [0.96660842 0.19492144 0.5701427 ] [0.03339158 0.69492144 0.4298573 ] [0.5366873 0.17767036 0.46840887] [0.4633127 0.67767036 0.53159113] [0.4374771 0.19741617 0.11256125] [0.5625229 0.69741617 0.88743875] [0.98283927 0.38565333 0.73272707] [0.01716073 0.88565333 0.26727293]] cellpar = Cell([[4.380256290011168, 1.2528519690193572e-17, 1.5665373147357868], [2.30292263951821e-17, 4.811696982685192, 4.113626563215604e-17], [-0.9628349822762745, 2.0187884521244316e-17, 2.3556025740657054]]) forces = [[ 3.57562833e-09 -4.41140155e-10 1.39662860e-09] [-3.57562833e-09 -4.41140155e-10 -1.39662860e-09] [ 3.02957891e-09 -1.70659434e-09 1.20358506e-09] [-3.02957891e-09 -1.70659434e-09 -1.20358506e-09] [-1.56182784e-09 -8.67109333e-10 1.41062195e-09] [ 1.56182784e-09 -8.67109333e-10 -1.41062195e-09] [-4.67970965e-10 -1.41759255e-09 3.43127461e-09] [ 4.67970965e-10 -1.41759255e-09 -3.43127461e-09] [-4.01033589e-09 1.24869175e-09 -4.76662190e-09] [ 4.01033589e-09 1.24869175e-09 4.76662190e-09] [ 2.23344150e-09 3.18374342e-09 -2.86606848e-09] [-2.23344150e-09 3.18374342e-09 2.86606848e-09]] stress = [-9.51600198e-11 9.05492092e-11 -9.73326183e-11 -1.85464883e-28 8.64492121e-11 8.12329862e-28] energy per atom = -3.8401992999875305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0