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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== 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 16:30:40 -41.812301 1.1101 BFGS: 1 16:30:40 -41.882816 0.5616 BFGS: 2 16:30:41 -41.944533 0.3482 BFGS: 3 16:30:41 -41.966090 0.2850 BFGS: 4 16:30:41 -41.982572 0.2440 BFGS: 5 16:30:42 -41.987567 0.2176 BFGS: 6 16:30:42 -41.996344 0.2258 BFGS: 7 16:30:42 -42.008730 0.2987 BFGS: 8 16:30:43 -42.029985 0.3969 BFGS: 9 16:30:44 -42.052795 0.4234 BFGS: 10 16:30:44 -42.076238 0.3937 BFGS: 11 16:30:45 -42.098541 0.3717 BFGS: 12 16:30:45 -42.119160 0.3658 BFGS: 13 16:30:45 -42.138070 0.3605 BFGS: 14 16:30:45 -42.155455 0.3536 BFGS: 15 16:30:46 -42.171370 0.3435 BFGS: 16 16:30:46 -42.185870 0.3291 BFGS: 17 16:30:46 -42.198951 0.3100 BFGS: 18 16:30:47 -42.210623 0.2867 BFGS: 19 16:30:47 -42.220765 0.2598 BFGS: 20 16:30:47 -42.229802 0.2319 BFGS: 21 16:30:47 -42.237743 0.2063 BFGS: 22 16:30:48 -42.244793 0.2245 BFGS: 23 16:30:48 -42.251305 0.2439 BFGS: 24 16:30:48 -42.257737 0.2607 BFGS: 25 16:30:49 -42.264698 0.2710 BFGS: 26 16:30:49 -42.272913 0.2690 BFGS: 27 16:30:49 -42.283249 0.2692 BFGS: 28 16:30:50 -42.296865 0.3073 BFGS: 29 16:30:50 -42.315484 0.3329 BFGS: 30 16:30:50 -42.332163 0.3610 BFGS: 31 16:30:50 -42.347175 0.3043 BFGS: 32 16:30:51 -42.366112 0.2121 BFGS: 33 16:30:51 -42.375698 0.1226 BFGS: 34 16:30:52 -42.383199 0.1897 BFGS: 35 16:30:52 -42.388397 0.1709 BFGS: 36 16:30:52 -42.392637 0.1718 BFGS: 37 16:30:52 -42.396974 0.1934 BFGS: 38 16:30:53 -42.401656 0.1984 BFGS: 39 16:30:53 -42.407106 0.2074 BFGS: 40 16:30:54 -42.413433 0.2058 BFGS: 41 16:30:54 -42.421046 0.2045 BFGS: 42 16:30:54 -42.429852 0.1839 BFGS: 43 16:30:55 -42.440027 0.1641 BFGS: 44 16:30:55 -42.450889 0.1222 BFGS: 45 16:30:56 -42.456191 0.1468 BFGS: 46 16:30:56 -42.458839 0.1197 BFGS: 47 16:30:56 -42.461113 0.0962 BFGS: 48 16:30:56 -42.462575 0.0871 BFGS: 49 16:30:57 -42.467138 0.0984 BFGS: 50 16:30:57 -42.472410 0.1860 BFGS: 51 16:30:57 -42.478973 0.2299 BFGS: 52 16:30:58 -42.483006 0.2216 BFGS: 53 16:30:58 -42.486199 0.1721 BFGS: 54 16:30:59 -42.488462 0.1109 BFGS: 55 16:30:59 -42.489526 0.0411 BFGS: 56 16:30:59 -42.489863 0.0406 BFGS: 57 16:30:59 -42.490482 0.0612 BFGS: 58 16:31:00 -42.490915 0.0418 BFGS: 59 16:31:00 -42.491504 0.0807 BFGS: 60 16:31:00 -42.492259 0.0772 BFGS: 61 16:31:01 -42.493565 0.0966 BFGS: 62 16:31:01 -42.494899 0.0802 BFGS: 63 16:31:01 -42.496056 0.0600 BFGS: 64 16:31:01 -42.496397 0.0409 BFGS: 65 16:31:02 -42.496576 0.0368 BFGS: 66 16:31:02 -42.496867 0.0374 BFGS: 67 16:31:02 -42.497439 0.0368 BFGS: 68 16:31:03 -42.498325 0.0451 BFGS: 69 16:31:03 -42.498914 0.0389 BFGS: 70 16:31:03 -42.499190 0.0331 BFGS: 71 16:31:03 -42.499318 0.0188 BFGS: 72 16:31:03 -42.499420 0.0234 BFGS: 73 16:31:04 -42.499600 0.0389 BFGS: 74 16:31:04 -42.499920 0.0546 BFGS: 75 16:31:04 -42.500461 0.0715 BFGS: 76 16:31:04 -42.501123 0.0700 BFGS: 77 16:31:04 -42.501663 0.0479 BFGS: 78 16:31:05 -42.501889 0.0285 BFGS: 79 16:31:05 -42.501990 0.0268 BFGS: 80 16:31:05 -42.502178 0.0375 BFGS: 81 16:31:05 -42.502648 0.0561 BFGS: 82 16:31:05 -42.503895 0.0915 BFGS: 83 16:31:06 -42.506138 0.1215 BFGS: 84 16:31:06 -42.508308 0.1372 BFGS: 85 16:31:06 -42.510559 0.1442 BFGS: 86 16:31:06 -42.512864 0.1460 BFGS: 87 16:31:07 -42.515196 0.1445 BFGS: 88 16:31:07 -42.517517 0.1411 BFGS: 89 16:31:07 -42.519807 0.1367 BFGS: 90 16:31:07 -42.522046 0.1321 BFGS: 91 16:31:08 -42.524239 0.1272 BFGS: 92 16:31:08 -42.526383 0.1228 BFGS: 93 16:31:08 -42.528499 0.1178 BFGS: 94 16:31:09 -42.530563 0.1148 BFGS: 95 16:31:09 -42.532652 0.1073 BFGS: 96 16:31:09 -42.534606 0.1118 BFGS: 97 16:31:10 -42.536777 0.0883 BFGS: 98 16:31:10 -42.538555 0.1069 BFGS: 99 16:31:10 -42.540591 0.0932 BFGS: 100 16:31:10 -42.542528 0.0954 BFGS: 101 16:31:11 -42.544433 0.0779 BFGS: 102 16:31:11 -42.546023 0.0838 BFGS: 103 16:31:11 -42.547401 0.0902 BFGS: 104 16:31:11 -42.548605 0.0551 BFGS: 105 16:31:12 -42.549498 0.0720 BFGS: 106 16:31:12 -42.550367 0.0447 BFGS: 107 16:31:12 -42.550765 0.0498 BFGS: 108 16:31:12 -42.551496 0.0458 BFGS: 109 16:31:13 -42.552052 0.0736 BFGS: 110 16:31:13 -42.553025 0.0632 BFGS: 111 16:31:13 -42.553829 0.1315 BFGS: 112 16:31:13 -42.554671 0.0770 BFGS: 113 16:31:14 -42.555304 0.0410 BFGS: 114 16:31:14 -42.555565 0.0465 BFGS: 115 16:31:14 -42.556012 0.0283 BFGS: 116 16:31:14 -42.556208 0.0224 BFGS: 117 16:31:14 -42.556318 0.0201 BFGS: 118 16:31:15 -42.556374 0.0150 BFGS: 119 16:31:15 -42.556430 0.0205 BFGS: 120 16:31:15 -42.556519 0.0273 BFGS: 121 16:31:15 -42.556650 0.0293 BFGS: 122 16:31:16 -42.556808 0.0343 BFGS: 123 16:31:16 -42.556968 0.0360 BFGS: 124 16:31:16 -42.557119 0.0453 BFGS: 125 16:31:16 -42.557273 0.0422 BFGS: 126 16:31:16 -42.557401 0.0264 BFGS: 127 16:31:16 -42.557464 0.0100 BFGS: 128 16:31:16 -42.557487 0.0073 BFGS: 129 16:31:16 -42.557500 0.0062 BFGS: 130 16:31:16 -42.557513 0.0064 BFGS: 131 16:31:16 -42.557525 0.0064 BFGS: 132 16:31:16 -42.557536 0.0087 BFGS: 133 16:31:17 -42.557548 0.0101 BFGS: 134 16:31:17 -42.557565 0.0096 BFGS: 135 16:31:17 -42.557595 0.0124 BFGS: 136 16:31:17 -42.557651 0.0191 BFGS: 137 16:31:17 -42.557764 0.0300 BFGS: 138 16:31:17 -42.558010 0.0474 BFGS: 139 16:31:17 -42.558352 0.0604 BFGS: 140 16:31:17 -42.558751 0.0687 BFGS: 141 16:31:17 -42.559187 0.0740 BFGS: 142 16:31:17 -42.559648 0.0772 BFGS: 143 16:31:17 -42.560124 0.0789 BFGS: 144 16:31:17 -42.560608 0.0795 BFGS: 145 16:31:17 -42.561096 0.0792 BFGS: 146 16:31:17 -42.561582 0.0781 BFGS: 147 16:31:17 -42.562062 0.0762 BFGS: 148 16:31:17 -42.562534 0.0737 BFGS: 149 16:31:17 -42.562993 0.0705 BFGS: 150 16:31:17 -42.563436 0.0666 BFGS: 151 16:31:17 -42.563856 0.0619 BFGS: 152 16:31:17 -42.564250 0.0563 BFGS: 153 16:31:17 -42.564609 0.0498 BFGS: 154 16:31:18 -42.564927 0.0419 BFGS: 155 16:31:18 -42.565184 0.0330 BFGS: 156 16:31:18 -42.565370 0.0201 BFGS: 157 16:31:18 -42.565379 0.0168 BFGS: 158 16:31:18 -42.565439 0.0251 BFGS: 159 16:31:18 -42.565484 0.0111 BFGS: 160 16:31:18 -42.565498 0.0073 BFGS: 161 16:31:18 -42.565523 0.0061 BFGS: 162 16:31:18 -42.565525 0.0068 BFGS: 163 16:31:18 -42.565530 0.0026 BFGS: 164 16:31:18 -42.565532 0.0027 BFGS: 165 16:31:18 -42.565533 0.0031 BFGS: 166 16:31:18 -42.565535 0.0044 BFGS: 167 16:31:18 -42.565538 0.0066 BFGS: 168 16:31:18 -42.565543 0.0088 BFGS: 169 16:31:19 -42.565553 0.0139 BFGS: 170 16:31:19 -42.565576 0.0168 BFGS: 171 16:31:19 -42.565621 0.0213 BFGS: 172 16:31:19 -42.565700 0.0188 BFGS: 173 16:31:19 -42.565798 0.0160 BFGS: 174 16:31:19 -42.565879 0.0128 BFGS: 175 16:31:19 -42.565908 0.0116 BFGS: 176 16:31:19 -42.565923 0.0111 BFGS: 177 16:31:20 -42.565919 0.0073 BFGS: 178 16:31:20 -42.565929 0.0063 BFGS: 179 16:31:20 -42.565942 0.0086 BFGS: 180 16:31:20 -42.565973 0.0127 BFGS: 181 16:31:21 -42.566044 0.0222 BFGS: 182 16:31:21 -42.566186 0.0332 BFGS: 183 16:31:21 -42.566309 0.0381 BFGS: 184 16:31:21 -42.566432 0.0413 BFGS: 185 16:31:22 -42.566675 0.0445 BFGS: 186 16:31:22 -42.566903 0.0458 BFGS: 187 16:31:22 -42.567176 0.0436 BFGS: 188 16:31:23 -42.567496 0.0400 BFGS: 189 16:31:23 -42.567868 0.0354 BFGS: 190 16:31:23 -42.568291 0.0325 BFGS: 191 16:31:23 -42.568756 0.0366 BFGS: 192 16:31:24 -42.569221 0.0453 BFGS: 193 16:31:24 -42.569693 0.0530 BFGS: 194 16:31:24 -42.570176 0.0599 BFGS: 195 16:31:24 -42.570676 0.0662 BFGS: 196 16:31:25 -42.571200 0.0717 BFGS: 197 16:31:25 -42.571758 0.0764 BFGS: 198 16:31:25 -42.572357 0.0841 BFGS: 199 16:31:26 -42.573004 0.0952 BFGS: 200 16:31:26 -42.573701 0.1058 BFGS: 201 16:31:26 -42.574449 0.1157 BFGS: 202 16:31:27 -42.575245 0.1248 BFGS: 203 16:31:27 -42.576068 0.1367 BFGS: 204 16:31:27 -42.576890 0.1510 BFGS: 205 16:31:28 -42.577688 0.1608 BFGS: 206 16:31:28 -42.578540 0.1684 BFGS: 207 16:31:28 -42.579479 0.1698 BFGS: 208 16:31:28 -42.580539 0.1665 BFGS: 209 16:31:28 -42.581702 0.1577 BFGS: 210 16:31:29 -42.582873 0.1461 BFGS: 211 16:31:29 -42.583900 0.1336 BFGS: 212 16:31:29 -42.584821 0.1216 BFGS: 213 16:31:29 -42.585678 0.1093 BFGS: 214 16:31:29 -42.586446 0.0911 BFGS: 215 16:31:29 -42.587089 0.0858 BFGS: 216 16:31:29 -42.587866 0.0668 BFGS: 217 16:31:29 -42.588414 0.0683 BFGS: 218 16:31:30 -42.589021 0.0569 BFGS: 219 16:31:30 -42.589474 0.0586 BFGS: 220 16:31:30 -42.589904 0.0485 BFGS: 221 16:31:30 -42.590208 0.0453 BFGS: 222 16:31:30 -42.590478 0.0410 BFGS: 223 16:31:30 -42.590668 0.0296 BFGS: 224 16:31:30 -42.590831 0.0321 BFGS: 225 16:31:30 -42.590962 0.0239 BFGS: 226 16:31:30 -42.591080 0.0243 BFGS: 227 16:31:31 -42.591190 0.0265 BFGS: 228 16:31:31 -42.591305 0.0282 BFGS: 229 16:31:31 -42.591446 0.0240 BFGS: 230 16:31:31 -42.591679 0.0242 BFGS: 231 16:31:31 -42.591910 0.0257 BFGS: 232 16:31:31 -42.592253 0.0312 BFGS: 233 16:31:31 -42.592623 0.0906 BFGS: 234 16:31:31 -42.593437 0.0947 BFGS: 235 16:31:31 -42.594179 0.1124 BFGS: 236 16:31:31 -42.596485 0.1127 BFGS: 237 16:31:31 -42.598527 0.1550 BFGS: 238 16:31:31 -42.600721 0.1967 BFGS: 239 16:31:31 -42.602552 0.2254 BFGS: 240 16:31:31 -42.604019 0.2120 BFGS: 241 16:31:31 -42.606121 0.1951 BFGS: 242 16:31:31 -42.608056 0.1446 BFGS: 243 16:31:31 -42.609453 0.0967 BFGS: 244 16:31:31 -42.610565 0.0918 BFGS: 245 16:31:31 -42.611660 0.1006 BFGS: 246 16:31:31 -42.612689 0.1169 BFGS: 247 16:31:31 -42.613705 0.1302 BFGS: 248 16:31:31 -42.614783 0.1378 BFGS: 249 16:31:31 -42.615929 0.1465 BFGS: 250 16:31:31 -42.617224 0.1523 BFGS: 251 16:31:31 -42.618535 0.1634 BFGS: 252 16:31:31 -42.619974 0.1734 BFGS: 253 16:31:31 -42.621416 0.1814 BFGS: 254 16:31:32 -42.623069 0.1822 BFGS: 255 16:31:32 -42.625362 0.2047 BFGS: 256 16:31:32 -42.626855 0.1852 BFGS: 257 16:31:32 -42.628926 0.1909 BFGS: 258 16:31:32 -42.630685 0.1413 BFGS: 259 16:31:32 -42.633074 0.1313 BFGS: 260 16:31:32 -42.635547 0.1200 BFGS: 261 16:31:32 -42.637387 0.1105 BFGS: 262 16:31:32 -42.639356 0.1336 BFGS: 263 16:31:32 -42.640658 0.1391 BFGS: 264 16:31:32 -42.641959 0.0904 BFGS: 265 16:31:32 -42.643283 0.0885 BFGS: 266 16:31:32 -42.644225 0.0718 BFGS: 267 16:31:32 -42.645382 0.0981 BFGS: 268 16:31:32 -42.646206 0.1152 BFGS: 269 16:31:32 -42.646922 0.0987 BFGS: 270 16:31:32 -42.647495 0.0713 BFGS: 271 16:31:32 -42.647893 0.0626 BFGS: 272 16:31:32 -42.648160 0.0595 BFGS: 273 16:31:32 -42.648585 0.0631 BFGS: 274 16:31:32 -42.649358 0.0817 BFGS: 275 16:31:32 -42.650951 0.1104 BFGS: 276 16:31:32 -42.652794 0.1421 BFGS: 277 16:31:32 -42.654030 0.1544 BFGS: 278 16:31:32 -42.655089 0.1573 BFGS: 279 16:31:33 -42.655953 0.1462 BFGS: 280 16:31:33 -42.656698 0.1300 BFGS: 281 16:31:33 -42.657615 0.1248 BFGS: 282 16:31:33 -42.658970 0.1084 BFGS: 283 16:31:33 -42.661129 0.0796 BFGS: 284 16:31:33 -42.663706 0.0778 BFGS: 285 16:31:33 -42.665432 0.0929 BFGS: 286 16:31:33 -42.668246 0.0850 BFGS: 287 16:31:33 -42.670373 0.1296 BFGS: 288 16:31:33 -42.671871 0.1450 BFGS: 289 16:31:34 -42.673352 0.1465 BFGS: 290 16:31:34 -42.674852 0.1322 BFGS: 291 16:31:34 -42.676031 0.1263 BFGS: 292 16:31:34 -42.677336 0.1244 BFGS: 293 16:31:34 -42.678758 0.0967 BFGS: 294 16:31:34 -42.680093 0.0616 BFGS: 295 16:31:34 -42.680915 0.0555 BFGS: 296 16:31:34 -42.681246 0.0511 BFGS: 297 16:31:34 -42.681355 0.0335 BFGS: 298 16:31:34 -42.681639 0.0322 BFGS: 299 16:31:34 -42.681790 0.0304 BFGS: 300 16:31:34 -42.682040 0.0318 BFGS: 301 16:31:34 -42.682251 0.0326 BFGS: 302 16:31:34 -42.682476 0.0291 BFGS: 303 16:31:35 -42.682693 0.0288 BFGS: 304 16:31:35 -42.682958 0.0372 BFGS: 305 16:31:36 -42.683259 0.0377 BFGS: 306 16:31:36 -42.683550 0.0250 BFGS: 307 16:31:36 -42.683755 0.0164 BFGS: 308 16:31:37 -42.683882 0.0357 BFGS: 309 16:31:37 -42.683992 0.0188 BFGS: 310 16:31:37 -42.684024 0.0201 BFGS: 311 16:31:37 -42.684053 0.0220 BFGS: 312 16:31:38 -42.684105 0.0256 BFGS: 313 16:31:38 -42.684208 0.0310 BFGS: 314 16:31:38 -42.684468 0.0377 BFGS: 315 16:31:39 -42.685011 0.0445 BFGS: 316 16:31:39 -42.685541 0.0494 BFGS: 317 16:31:39 -42.686168 0.0505 BFGS: 318 16:31:39 -42.686875 0.0495 BFGS: 319 16:31:40 -42.687629 0.0473 BFGS: 320 16:31:40 -42.688412 0.0451 BFGS: 321 16:31:40 -42.689206 0.0470 BFGS: 322 16:31:40 -42.690001 0.0480 BFGS: 323 16:31:40 -42.690788 0.0485 BFGS: 324 16:31:40 -42.691561 0.0484 BFGS: 325 16:31:41 -42.692314 0.0479 BFGS: 326 16:31:41 -42.693043 0.0470 BFGS: 327 16:31:41 -42.693748 0.0458 BFGS: 328 16:31:41 -42.694425 0.0444 BFGS: 329 16:31:41 -42.695074 0.0427 BFGS: 330 16:31:42 -42.695699 0.0423 BFGS: 331 16:31:42 -42.696305 0.0403 BFGS: 332 16:31:42 -42.696880 0.0382 BFGS: 333 16:31:42 -42.697424 0.0359 BFGS: 334 16:31:43 -42.697938 0.0336 BFGS: 335 16:31:43 -42.698425 0.0334 BFGS: 336 16:31:43 -42.698885 0.0339 BFGS: 337 16:31:43 -42.699321 0.0343 BFGS: 338 16:31:44 -42.699733 0.0358 BFGS: 339 16:31:44 -42.700143 0.0379 BFGS: 340 16:31:44 -42.700525 0.0397 BFGS: 341 16:31:44 -42.700893 0.0408 BFGS: 342 16:31:44 -42.701237 0.0413 BFGS: 343 16:31:45 -42.701556 0.0414 BFGS: 344 16:31:45 -42.701847 0.0408 BFGS: 345 16:31:45 -42.702105 0.0399 BFGS: 346 16:31:45 -42.702326 0.0382 BFGS: 347 16:31:46 -42.702505 0.0362 BFGS: 348 16:31:46 -42.702631 0.0329 BFGS: 349 16:31:46 -42.702674 0.0393 BFGS: 350 16:31:46 -42.702713 0.0306 BFGS: 351 16:31:47 -42.702747 0.0282 BFGS: 352 16:31:47 -42.702813 0.0298 BFGS: 353 16:31:47 -42.702820 0.0283 BFGS: 354 16:31:48 -42.702836 0.0353 BFGS: 355 16:31:48 -42.702839 0.0367 BFGS: 356 16:31:48 -42.702858 0.0432 BFGS: 357 16:31:48 -42.702867 0.0424 BFGS: 358 16:31:49 -42.702886 0.0388 BFGS: 359 16:31:49 -42.702907 0.0345 BFGS: 360 16:31:49 -42.702940 0.0300 BFGS: 361 16:31:49 -42.702987 0.0313 BFGS: 362 16:31:50 -42.703049 0.0355 BFGS: 363 16:31:50 -42.703132 0.0415 BFGS: 364 16:31:50 -42.703259 0.0523 BFGS: 365 16:31:51 -42.703474 0.0657 BFGS: 366 16:31:51 -42.703787 0.0745 BFGS: 367 16:31:51 -42.704137 0.0763 BFGS: 368 16:31:51 -42.704526 0.0724 BFGS: 369 16:31:52 -42.704933 0.0663 BFGS: 370 16:31:52 -42.705357 0.0596 BFGS: 371 16:31:52 -42.705792 0.0607 BFGS: 372 16:31:52 -42.706243 0.0683 BFGS: 373 16:31:53 -42.706704 0.0744 BFGS: 374 16:31:53 -42.707202 0.0803 BFGS: 375 16:31:53 -42.707671 0.0834 BFGS: 376 16:31:53 -42.708172 0.0875 BFGS: 377 16:31:54 -42.708653 0.0894 BFGS: 378 16:31:54 -42.709164 0.0923 BFGS: 379 16:31:54 -42.709649 0.0933 BFGS: 380 16:31:54 -42.710169 0.0956 BFGS: 381 16:31:55 -42.710655 0.0959 BFGS: 382 16:31:55 -42.711179 0.0979 BFGS: 383 16:31:55 -42.711668 0.0979 BFGS: 384 16:31:55 -42.712188 0.0994 BFGS: 385 16:31:56 -42.712681 0.0995 BFGS: 386 16:31:56 -42.713196 0.1007 BFGS: 387 16:31:56 -42.713693 0.1010 BFGS: 388 16:31:56 -42.714206 0.1021 BFGS: 389 16:31:57 -42.714706 0.1026 BFGS: 390 16:31:57 -42.715221 0.1038 BFGS: 391 16:31:57 -42.715727 0.1044 BFGS: 392 16:31:58 -42.716251 0.1058 BFGS: 393 16:31:58 -42.716768 0.1064 BFGS: 394 16:31:58 -42.717309 0.1081 BFGS: 395 16:31:58 -42.717840 0.1084 BFGS: 396 16:31:59 -42.718402 0.1104 BFGS: 397 16:31:59 -42.718951 0.1102 BFGS: 398 16:31:59 -42.719530 0.1122 BFGS: 399 16:31:59 -42.720108 0.1117 BFGS: 400 16:32:00 -42.720683 0.1126 BFGS: 401 16:32:00 -42.721320 0.1127 BFGS: 402 16:32:00 -42.721853 0.1113 BFGS: 403 16:32:00 -42.722548 0.1126 BFGS: 404 16:32:01 -42.723074 0.1098 BFGS: 405 16:32:01 -42.723713 0.1084 BFGS: 406 16:32:01 -42.724260 0.1063 BFGS: 407 16:32:01 -42.724847 0.1011 BFGS: 408 16:32:02 -42.725386 0.1001 BFGS: 409 16:32:02 -42.725903 0.0924 BFGS: 410 16:32:02 -42.726419 0.0879 BFGS: 411 16:32:02 -42.726852 0.0839 BFGS: 412 16:32:03 -42.727308 0.0668 BFGS: 413 16:32:03 -42.727679 0.0695 BFGS: 414 16:32:03 -42.728013 0.0710 BFGS: 415 16:32:04 -42.728348 0.0386 BFGS: 416 16:32:04 -42.728576 0.0504 BFGS: 417 16:32:04 -42.728681 0.0216 BFGS: 418 16:32:04 -42.728819 0.0125 BFGS: 419 16:32:05 -42.728907 0.0143 BFGS: 420 16:32:05 -42.728945 0.0107 BFGS: 421 16:32:05 -42.728961 0.0127 BFGS: 422 16:32:06 -42.728982 0.0127 BFGS: 423 16:32:06 -42.729007 0.0113 BFGS: 424 16:32:06 -42.729031 0.0113 BFGS: 425 16:32:06 -42.729081 0.0140 BFGS: 426 16:32:06 -42.729140 0.0199 BFGS: 427 16:32:06 -42.729200 0.0130 BFGS: 428 16:32:07 -42.729234 0.0134 BFGS: 429 16:32:07 -42.729264 0.0133 BFGS: 430 16:32:07 -42.729290 0.0154 BFGS: 431 16:32:08 -42.729310 0.0145 BFGS: 432 16:32:08 -42.729323 0.0155 BFGS: 433 16:32:08 -42.729341 0.0127 BFGS: 434 16:32:08 -42.729360 0.0117 BFGS: 435 16:32:08 -42.729383 0.0117 BFGS: 436 16:32:08 -42.729395 0.0121 BFGS: 437 16:32:09 -42.729408 0.0132 BFGS: 438 16:32:09 -42.729416 0.0140 BFGS: 439 16:32:09 -42.729427 0.0140 BFGS: 440 16:32:09 -42.729432 0.0129 BFGS: 441 16:32:10 -42.729434 0.0118 BFGS: 442 16:32:10 -42.729434 0.0124 BFGS: 443 16:32:10 -42.729433 0.0134 BFGS: 444 16:32:10 -42.729433 0.0135 BFGS: 445 16:32:10 -42.729434 0.0132 BFGS: 446 16:32:10 -42.729435 0.0127 BFGS: 447 16:32:10 -42.729437 0.0123 BFGS: 448 16:32:10 -42.729438 0.0121 BFGS: 449 16:32:10 -42.729439 0.0121 BFGS: 450 16:32:10 -42.729439 0.0121 BFGS: 451 16:32:10 -42.729439 0.0122 BFGS: 452 16:32:10 -42.729439 0.0123 BFGS: 453 16:32:11 -42.729440 0.0126 BFGS: 454 16:32:11 -42.729440 0.0130 BFGS: 455 16:32:11 -42.729442 0.0136 BFGS: 456 16:32:11 -42.729445 0.0147 BFGS: 457 16:32:11 -42.729453 0.0164 BFGS: 458 16:32:11 -42.729472 0.0191 BFGS: 459 16:32:11 -42.729519 0.0232 BFGS: 460 16:32:11 -42.729626 0.0284 BFGS: 461 16:32:11 -42.729840 0.0321 BFGS: 462 16:32:11 -42.730051 0.0296 BFGS: 463 16:32:11 -42.730237 0.0218 BFGS: 464 16:32:11 -42.730364 0.0082 BFGS: 465 16:32:11 -42.730380 0.0012 BFGS: 466 16:32:11 -42.730379 0.0002 BFGS: 467 16:32:11 -42.730378 0.0001 BFGS: 468 16:32:11 -42.730378 0.0000 BFGS: 469 16:32:11 -42.730378 0.0000 BFGS: 470 16:32:11 -42.730378 0.0000 BFGS: 471 16:32:11 -42.730378 0.0000 BFGS: 472 16:32:11 -42.730378 0.0000 BFGS: 473 16:32:11 -42.730378 0.0000 Minimization converged after 473 steps. Maximum force component: 6.556173750016383e-09 eV/Angstrom Maximum stress component: 2.021747518185355e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.36952632 0.00657433 0.45782558] [0.63047368 0.50657433 0.54217442] [0.89719565 0.24899465 0.93322659] [0.10280435 0.74899465 0.06677341] [0.33663297 0.39005808 0.3040052 ] [0.66336703 0.89005808 0.6959948 ] [0.79585106 0.12006128 0.23467836] [0.20414894 0.62006128 0.76532164] [0.9446319 0.11902001 0.08036722] [0.0553681 0.61902001 0.91963278] [0.51579816 0.36529162 0.48835296] [0.48420184 0.86529162 0.51164704]] cellpar = Cell([[4.2234097106277355, -2.426226851084569e-17, 0.19793322114712536], [1.7413941174068133e-17, 5.893253922507542, -5.53404985831522e-17], [-0.9670502428381225, -2.52114888517773e-17, 3.9505708856665707]]) forces = [[-1.73625054e-09 3.28531650e-09 -4.89928702e-10] [ 1.73625054e-09 3.28531650e-09 4.89928702e-10] [-1.60343522e-09 6.29193287e-10 6.53851316e-10] [ 1.60343522e-09 6.29193287e-10 -6.53851316e-10] [-4.39332480e-09 1.35874008e-09 -5.04742069e-09] [ 4.39332480e-09 1.35874008e-09 5.04742069e-09] [ 4.28286962e-09 1.32228891e-09 -4.27355833e-09] [-4.28286962e-09 1.32228891e-09 4.27355833e-09] [-2.73243705e-09 -6.37694582e-10 6.55617375e-09] [ 2.73243705e-09 -6.37694582e-10 -6.55617375e-09] [ 1.96822586e-09 -5.95784255e-09 3.19008815e-09] [-1.96822586e-09 -5.95784255e-09 -3.19008815e-09]] stress = [ 3.49378196e-11 -2.02174752e-10 -7.81724425e-11 3.37024206e-28 -1.65566599e-10 -1.25864554e-27] energy per atom = -3.525170964238596 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0