element(s): ['H', 'O'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5377', '1.0609542', '0.39584858', '0.98730823', '0.33930339', '0.19686944', '0.11559022', '0.15477442', '0.28634219', '0.29944526', '0.36090424', '0.1075694', '0.1124648', '0.30762733', '0.2743784'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.98730823 0.33930339 0.19686944] [0.11559022 0.15477442 0.28634219] [0.29944526 0.36090424 0.1075694 ] [0.39584858 0.39584858 0. ] [0.1124648 0.30762733 0.2743784 ]] spacegroup = 92 cell = [[6.5377, 0, 0], [0, 6.5377, 0], [0, 0, 6.9362]] ========================================= Step Time Energy fmax BFGS: 0 18:23:19 -119.713767 5.4653 BFGS: 1 18:23:19 -121.661927 2.0607 BFGS: 2 18:23:19 -122.303295 1.0667 BFGS: 3 18:23:19 -122.472816 0.9443 BFGS: 4 18:23:19 -122.813281 0.7181 BFGS: 5 18:23:19 -123.074473 0.5218 BFGS: 6 18:23:19 -123.262264 0.4640 BFGS: 7 18:23:19 -123.388764 0.5077 BFGS: 8 18:23:20 -123.479577 0.5610 BFGS: 9 18:23:20 -123.577539 0.5919 BFGS: 10 18:23:20 -123.699086 0.6934 BFGS: 11 18:23:20 -123.812986 0.9196 BFGS: 12 18:23:20 -123.891707 1.0079 BFGS: 13 18:23:20 -123.962588 0.8446 BFGS: 14 18:23:20 -124.054411 0.9327 BFGS: 15 18:23:20 -124.144474 0.9767 BFGS: 16 18:23:20 -124.239367 0.9713 BFGS: 17 18:23:20 -124.333639 0.9818 BFGS: 18 18:23:20 -124.427793 1.0325 BFGS: 19 18:23:20 -124.519683 1.0486 BFGS: 20 18:23:20 -124.610686 1.0438 BFGS: 21 18:23:20 -124.695992 1.0225 BFGS: 22 18:23:20 -124.780774 0.9941 BFGS: 23 18:23:20 -124.858105 0.9474 BFGS: 24 18:23:20 -124.934650 0.9064 BFGS: 25 18:23:20 -125.009750 0.8353 BFGS: 26 18:23:20 -125.076384 0.7505 BFGS: 27 18:23:20 -125.136972 0.6682 BFGS: 28 18:23:21 -125.189216 0.5685 BFGS: 29 18:23:21 -125.234173 0.4571 BFGS: 30 18:23:21 -125.270618 0.3302 BFGS: 31 18:23:21 -125.300937 0.3062 BFGS: 32 18:23:21 -125.331476 0.3665 BFGS: 33 18:23:21 -125.370998 0.4790 BFGS: 34 18:23:21 -125.420470 0.5644 BFGS: 35 18:23:21 -125.478952 0.6249 BFGS: 36 18:23:21 -125.538830 0.6692 BFGS: 37 18:23:21 -125.606750 0.6903 BFGS: 38 18:23:21 -125.667549 0.7073 BFGS: 39 18:23:21 -125.737465 0.7158 BFGS: 40 18:23:21 -125.796140 0.6807 BFGS: 41 18:23:21 -125.862220 0.6183 BFGS: 42 18:23:21 -125.921101 0.4073 BFGS: 43 18:23:21 -125.952811 0.3704 BFGS: 44 18:23:21 -125.991087 0.3198 BFGS: 45 18:23:21 -126.009778 0.3385 BFGS: 46 18:23:21 -126.036723 0.2151 BFGS: 47 18:23:21 -126.058744 0.2015 BFGS: 48 18:23:22 -126.079215 0.2033 BFGS: 49 18:23:22 -126.099547 0.2080 BFGS: 50 18:23:22 -126.119128 0.2128 BFGS: 51 18:23:22 -126.139384 0.2181 BFGS: 52 18:23:22 -126.158158 0.2182 BFGS: 53 18:23:22 -126.178739 0.2296 BFGS: 54 18:23:22 -126.196420 0.2184 BFGS: 55 18:23:22 -126.215988 0.2263 BFGS: 56 18:23:22 -126.233966 0.2175 BFGS: 57 18:23:22 -126.252683 0.2326 BFGS: 58 18:23:22 -126.270545 0.2338 BFGS: 59 18:23:22 -126.288695 0.2488 BFGS: 60 18:23:22 -126.305961 0.2477 BFGS: 61 18:23:22 -126.323426 0.2632 BFGS: 62 18:23:22 -126.339747 0.2551 BFGS: 63 18:23:22 -126.356250 0.2759 BFGS: 64 18:23:22 -126.371042 0.2489 BFGS: 65 18:23:22 -126.386397 0.2849 BFGS: 66 18:23:22 -126.399119 0.2260 BFGS: 67 18:23:22 -126.412720 0.2663 BFGS: 68 18:23:22 -126.423608 0.1910 BFGS: 69 18:23:22 -126.435386 0.2004 BFGS: 70 18:23:22 -126.445040 0.1470 BFGS: 71 18:23:22 -126.457574 0.2008 BFGS: 72 18:23:23 -126.467409 0.2177 BFGS: 73 18:23:23 -126.484047 0.2378 BFGS: 74 18:23:23 -126.501440 0.3410 BFGS: 75 18:23:23 -126.527239 0.1947 BFGS: 76 18:23:23 -126.545279 0.3643 BFGS: 77 18:23:23 -126.555143 0.0866 BFGS: 78 18:23:23 -126.560697 0.1683 BFGS: 79 18:23:23 -126.564326 0.1907 BFGS: 80 18:23:23 -126.567716 0.1680 BFGS: 81 18:23:23 -126.571474 0.1437 BFGS: 82 18:23:23 -126.575568 0.1007 BFGS: 83 18:23:23 -126.579435 0.0660 BFGS: 84 18:23:23 -126.582519 0.0977 BFGS: 85 18:23:23 -126.584462 0.1410 BFGS: 86 18:23:23 -126.587050 0.1624 BFGS: 87 18:23:23 -126.593322 0.2790 BFGS: 88 18:23:23 -126.600268 0.1974 BFGS: 89 18:23:23 -126.604491 0.4904 BFGS: 90 18:23:23 -126.615022 0.3391 BFGS: 91 18:23:23 -126.622335 0.1836 BFGS: 92 18:23:23 -126.628268 0.1320 BFGS: 93 18:23:23 -126.633249 0.2051 BFGS: 94 18:23:23 -126.638402 0.2509 BFGS: 95 18:23:23 -126.645223 0.2177 BFGS: 96 18:23:23 -126.653488 0.1445 BFGS: 97 18:23:23 -126.658521 0.1267 BFGS: 98 18:23:24 -126.660308 0.0595 BFGS: 99 18:23:24 -126.660470 0.1930 BFGS: 100 18:23:24 -126.661692 0.0500 BFGS: 101 18:23:24 -126.662034 0.0393 BFGS: 102 18:23:24 -126.663057 0.0302 BFGS: 103 18:23:24 -126.663235 0.0312 BFGS: 104 18:23:24 -126.664303 0.0737 BFGS: 105 18:23:24 -126.665770 0.1301 BFGS: 106 18:23:24 -126.668490 0.1690 BFGS: 107 18:23:24 -126.671424 0.1567 BFGS: 108 18:23:24 -126.673062 0.1521 BFGS: 109 18:23:24 -126.673229 0.1044 BFGS: 110 18:23:24 -126.674393 0.1009 BFGS: 111 18:23:24 -126.674808 0.0817 BFGS: 112 18:23:24 -126.675198 0.0660 BFGS: 113 18:23:24 -126.676069 0.0428 BFGS: 114 18:23:24 -126.677074 0.0661 BFGS: 115 18:23:24 -126.677757 0.1980 BFGS: 116 18:23:24 -126.679855 0.0866 BFGS: 117 18:23:24 -126.680926 0.0541 BFGS: 118 18:23:24 -126.681441 0.0469 BFGS: 119 18:23:24 -126.681576 0.0284 BFGS: 120 18:23:24 -126.681814 0.0283 BFGS: 121 18:23:24 -126.682528 0.0606 BFGS: 122 18:23:24 -126.683664 0.1050 BFGS: 123 18:23:24 -126.685135 0.1155 BFGS: 124 18:23:24 -126.686488 0.0982 BFGS: 125 18:23:25 -126.687509 0.0931 BFGS: 126 18:23:25 -126.687997 0.0672 BFGS: 127 18:23:25 -126.688218 0.1247 BFGS: 128 18:23:25 -126.688497 0.0478 BFGS: 129 18:23:25 -126.688811 0.0431 BFGS: 130 18:23:25 -126.689615 0.0970 BFGS: 131 18:23:25 -126.689959 0.0391 BFGS: 132 18:23:25 -126.690344 0.0247 BFGS: 133 18:23:25 -126.690599 0.0184 BFGS: 134 18:23:25 -126.690715 0.0375 BFGS: 135 18:23:25 -126.690833 0.0233 BFGS: 136 18:23:25 -126.691007 0.0394 BFGS: 137 18:23:25 -126.691350 0.0705 BFGS: 138 18:23:25 -126.691731 0.0584 BFGS: 139 18:23:25 -126.692249 0.0933 BFGS: 140 18:23:25 -126.692676 0.0744 BFGS: 141 18:23:25 -126.693250 0.0883 BFGS: 142 18:23:25 -126.693792 0.0913 BFGS: 143 18:23:25 -126.694414 0.1015 BFGS: 144 18:23:25 -126.695017 0.1070 BFGS: 145 18:23:25 -126.695667 0.1166 BFGS: 146 18:23:25 -126.696294 0.1186 BFGS: 147 18:23:25 -126.696983 0.1356 BFGS: 148 18:23:25 -126.697587 0.1227 BFGS: 149 18:23:25 -126.698306 0.1510 BFGS: 150 18:23:25 -126.698945 0.1454 BFGS: 151 18:23:25 -126.699633 0.1554 BFGS: 152 18:23:26 -126.700334 0.1586 BFGS: 153 18:23:26 -126.701056 0.1647 BFGS: 154 18:23:26 -126.701822 0.1701 BFGS: 155 18:23:26 -126.702596 0.1746 BFGS: 156 18:23:26 -126.703447 0.1811 BFGS: 157 18:23:26 -126.704295 0.1847 BFGS: 158 18:23:26 -126.705243 0.1905 BFGS: 159 18:23:26 -126.706220 0.1940 BFGS: 160 18:23:26 -126.707308 0.1976 BFGS: 161 18:23:26 -126.708479 0.1992 BFGS: 162 18:23:26 -126.709786 0.1976 BFGS: 163 18:23:26 -126.711225 0.1903 BFGS: 164 18:23:26 -126.712817 0.1718 BFGS: 165 18:23:26 -126.714494 0.1353 BFGS: 166 18:23:26 -126.716096 0.0749 BFGS: 167 18:23:26 -126.717324 0.0245 BFGS: 168 18:23:26 -126.718045 0.0710 BFGS: 169 18:23:26 -126.718447 0.1065 BFGS: 170 18:23:26 -126.718751 0.1118 BFGS: 171 18:23:26 -126.719034 0.0924 BFGS: 172 18:23:26 -126.719315 0.0548 BFGS: 173 18:23:26 -126.719529 0.0186 BFGS: 174 18:23:26 -126.719735 0.0286 BFGS: 175 18:23:26 -126.719931 0.0521 BFGS: 176 18:23:26 -126.720083 0.0339 BFGS: 177 18:23:26 -126.720225 0.0390 BFGS: 178 18:23:26 -126.720340 0.0337 BFGS: 179 18:23:26 -126.720470 0.0231 BFGS: 180 18:23:27 -126.720795 0.0222 BFGS: 181 18:23:27 -126.721219 0.0401 BFGS: 182 18:23:27 -126.721776 0.0436 BFGS: 183 18:23:27 -126.722361 0.0341 BFGS: 184 18:23:27 -126.722871 0.0234 BFGS: 185 18:23:27 -126.723240 0.0203 BFGS: 186 18:23:27 -126.723502 0.0204 BFGS: 187 18:23:27 -126.723631 0.0088 BFGS: 188 18:23:27 -126.723705 0.0135 BFGS: 189 18:23:27 -126.723724 0.0186 BFGS: 190 18:23:27 -126.723732 0.0184 BFGS: 191 18:23:27 -126.723761 0.0190 BFGS: 192 18:23:27 -126.723792 0.0153 BFGS: 193 18:23:27 -126.723825 0.0071 BFGS: 194 18:23:27 -126.723839 0.0017 BFGS: 195 18:23:27 -126.723841 0.0015 BFGS: 196 18:23:27 -126.723841 0.0014 BFGS: 197 18:23:27 -126.723840 0.0014 BFGS: 198 18:23:27 -126.723839 0.0014 BFGS: 199 18:23:27 -126.723838 0.0019 BFGS: 200 18:23:27 -126.723838 0.0032 BFGS: 201 18:23:27 -126.723840 0.0050 BFGS: 202 18:23:27 -126.723852 0.0089 BFGS: 203 18:23:27 -126.723894 0.0156 BFGS: 204 18:23:27 -126.723973 0.0221 BFGS: 205 18:23:27 -126.724081 0.0274 BFGS: 206 18:23:27 -126.724211 0.0320 BFGS: 207 18:23:27 -126.724358 0.0364 BFGS: 208 18:23:27 -126.724515 0.0407 BFGS: 209 18:23:28 -126.724656 0.0454 BFGS: 210 18:23:28 -126.725188 0.0362 BFGS: 211 18:23:28 -126.725595 0.0300 BFGS: 212 18:23:28 -126.725968 0.0254 BFGS: 213 18:23:28 -126.726332 0.0222 BFGS: 214 18:23:28 -126.726696 0.0238 BFGS: 215 18:23:28 -126.727059 0.0258 BFGS: 216 18:23:28 -126.727423 0.0281 BFGS: 217 18:23:28 -126.727788 0.0307 BFGS: 218 18:23:28 -126.728153 0.0356 BFGS: 219 18:23:28 -126.728519 0.0434 BFGS: 220 18:23:28 -126.728886 0.0512 BFGS: 221 18:23:28 -126.729253 0.0588 BFGS: 222 18:23:28 -126.729621 0.0662 BFGS: 223 18:23:28 -126.729990 0.0734 BFGS: 224 18:23:28 -126.730360 0.0804 BFGS: 225 18:23:28 -126.730730 0.0873 BFGS: 226 18:23:28 -126.731102 0.0939 BFGS: 227 18:23:28 -126.731481 0.1003 BFGS: 228 18:23:28 -126.731830 0.1087 BFGS: 229 18:23:28 -126.732181 0.1138 BFGS: 230 18:23:28 -126.732570 0.0978 BFGS: 231 18:23:28 -126.732910 0.1008 BFGS: 232 18:23:28 -126.733254 0.1050 BFGS: 233 18:23:28 -126.733601 0.1095 BFGS: 234 18:23:28 -126.733952 0.1137 BFGS: 235 18:23:29 -126.734304 0.1180 BFGS: 236 18:23:29 -126.734659 0.1220 BFGS: 237 18:23:29 -126.735016 0.1259 BFGS: 238 18:23:29 -126.735376 0.1296 BFGS: 239 18:23:29 -126.735737 0.1332 BFGS: 240 18:23:29 -126.736101 0.1366 BFGS: 241 18:23:29 -126.736467 0.1398 BFGS: 242 18:23:29 -126.736834 0.1428 BFGS: 243 18:23:29 -126.737204 0.1457 BFGS: 244 18:23:29 -126.737575 0.1484 BFGS: 245 18:23:29 -126.737949 0.1510 BFGS: 246 18:23:29 -126.738324 0.1534 BFGS: 247 18:23:29 -126.738702 0.1557 BFGS: 248 18:23:29 -126.739082 0.1578 BFGS: 249 18:23:29 -126.739465 0.1598 BFGS: 250 18:23:29 -126.739851 0.1617 BFGS: 251 18:23:29 -126.740240 0.1634 BFGS: 252 18:23:29 -126.740633 0.1651 BFGS: 253 18:23:29 -126.741030 0.1667 BFGS: 254 18:23:29 -126.741432 0.1682 BFGS: 255 18:23:29 -126.741839 0.1696 BFGS: 256 18:23:29 -126.742252 0.1710 BFGS: 257 18:23:29 -126.742671 0.1723 BFGS: 258 18:23:29 -126.743098 0.1736 BFGS: 259 18:23:30 -126.743533 0.1749 BFGS: 260 18:23:30 -126.743977 0.1763 BFGS: 261 18:23:30 -126.744432 0.1776 BFGS: 262 18:23:30 -126.744897 0.1790 BFGS: 263 18:23:30 -126.745372 0.1805 BFGS: 264 18:23:30 -126.745856 0.1820 BFGS: 265 18:23:30 -126.746349 0.1836 BFGS: 266 18:23:30 -126.746853 0.1850 BFGS: 267 18:23:30 -126.747353 0.1855 BFGS: 268 18:23:30 -126.747853 0.1855 BFGS: 269 18:23:30 -126.748351 0.1852 BFGS: 270 18:23:30 -126.748849 0.1842 BFGS: 271 18:23:30 -126.749343 0.1832 BFGS: 272 18:23:30 -126.749837 0.1808 BFGS: 273 18:23:30 -126.750323 0.1790 BFGS: 274 18:23:30 -126.750805 0.1760 BFGS: 275 18:23:30 -126.751279 0.1773 BFGS: 276 18:23:30 -126.751746 0.1784 BFGS: 277 18:23:30 -126.752203 0.1796 BFGS: 278 18:23:30 -126.752653 0.1805 BFGS: 279 18:23:30 -126.753092 0.1813 BFGS: 280 18:23:30 -126.753523 0.1818 BFGS: 281 18:23:30 -126.753945 0.1822 BFGS: 282 18:23:31 -126.754359 0.1823 BFGS: 283 18:23:31 -126.754765 0.1823 BFGS: 284 18:23:31 -126.755163 0.1821 BFGS: 285 18:23:31 -126.755556 0.1817 BFGS: 286 18:23:31 -126.755944 0.1811 BFGS: 287 18:23:31 -126.756327 0.1804 BFGS: 288 18:23:31 -126.756707 0.1795 BFGS: 289 18:23:31 -126.757084 0.1785 BFGS: 290 18:23:31 -126.757460 0.1773 BFGS: 291 18:23:31 -126.757835 0.1760 BFGS: 292 18:23:31 -126.758209 0.1745 BFGS: 293 18:23:31 -126.758584 0.1729 BFGS: 294 18:23:31 -126.758960 0.1711 BFGS: 295 18:23:31 -126.759337 0.1691 BFGS: 296 18:23:31 -126.759715 0.1670 BFGS: 297 18:23:31 -126.760094 0.1647 BFGS: 298 18:23:31 -126.760475 0.1622 BFGS: 299 18:23:31 -126.760855 0.1596 BFGS: 300 18:23:31 -126.761235 0.1568 BFGS: 301 18:23:31 -126.761614 0.1539 BFGS: 302 18:23:31 -126.761991 0.1508 BFGS: 303 18:23:31 -126.762365 0.1478 BFGS: 304 18:23:31 -126.762735 0.1446 BFGS: 305 18:23:32 -126.763099 0.1415 BFGS: 306 18:23:32 -126.763457 0.1384 BFGS: 307 18:23:32 -126.763806 0.1354 BFGS: 308 18:23:32 -126.764147 0.1324 BFGS: 309 18:23:32 -126.764477 0.1297 BFGS: 310 18:23:32 -126.764796 0.1269 BFGS: 311 18:23:32 -126.765102 0.1246 BFGS: 312 18:23:32 -126.765397 0.1220 BFGS: 313 18:23:32 -126.765676 0.1201 BFGS: 314 18:23:32 -126.765944 0.1178 BFGS: 315 18:23:32 -126.766193 0.1164 BFGS: 316 18:23:32 -126.766431 0.1144 BFGS: 317 18:23:32 -126.766647 0.1136 BFGS: 318 18:23:32 -126.766855 0.1118 BFGS: 319 18:23:32 -126.767037 0.1117 BFGS: 320 18:23:32 -126.767212 0.1103 BFGS: 321 18:23:32 -126.767361 0.1108 BFGS: 322 18:23:32 -126.767502 0.1103 BFGS: 323 18:23:32 -126.767618 0.1112 BFGS: 324 18:23:32 -126.767725 0.1120 BFGS: 325 18:23:32 -126.767811 0.1133 BFGS: 326 18:23:32 -126.767886 0.1175 BFGS: 327 18:23:33 -126.767939 0.1156 BFGS: 328 18:23:33 -126.767990 0.1434 BFGS: 329 18:23:33 -126.767994 0.1063 BFGS: 330 18:23:33 -126.768065 0.1226 BFGS: 331 18:23:33 -126.768219 0.1415 BFGS: 332 18:23:33 -126.768345 0.1529 BFGS: 333 18:23:33 -126.768470 0.1609 BFGS: 334 18:23:33 -126.768604 0.1679 BFGS: 335 18:23:33 -126.768753 0.1736 BFGS: 336 18:23:33 -126.768926 0.1789 BFGS: 337 18:23:33 -126.769128 0.1830 BFGS: 338 18:23:33 -126.769364 0.1865 BFGS: 339 18:23:33 -126.769640 0.1887 BFGS: 340 18:23:33 -126.769961 0.1900 BFGS: 341 18:23:33 -126.770332 0.1896 BFGS: 342 18:23:33 -126.770760 0.1875 BFGS: 343 18:23:33 -126.771254 0.1825 BFGS: 344 18:23:33 -126.771827 0.1735 BFGS: 345 18:23:33 -126.772521 0.1558 BFGS: 346 18:23:33 -126.773301 0.1247 BFGS: 347 18:23:33 -126.774129 0.0694 BFGS: 348 18:23:33 -126.774515 0.0603 BFGS: 349 18:23:33 -126.774795 0.0732 BFGS: 350 18:23:34 -126.775072 0.0753 BFGS: 351 18:23:34 -126.775334 0.0830 BFGS: 352 18:23:34 -126.775605 0.0862 BFGS: 353 18:23:34 -126.775882 0.0907 BFGS: 354 18:23:34 -126.776175 0.0930 BFGS: 355 18:23:34 -126.776481 0.0960 BFGS: 356 18:23:34 -126.776805 0.0971 BFGS: 357 18:23:34 -126.777140 0.0993 BFGS: 358 18:23:34 -126.777495 0.0992 BFGS: 359 18:23:34 -126.777854 0.1013 BFGS: 360 18:23:34 -126.778236 0.0995 BFGS: 361 18:23:34 -126.778609 0.1011 BFGS: 362 18:23:34 -126.779008 0.0986 BFGS: 363 18:23:34 -126.779393 0.0993 BFGS: 364 18:23:34 -126.779803 0.0971 BFGS: 365 18:23:34 -126.780198 0.0968 BFGS: 366 18:23:34 -126.780615 0.0953 BFGS: 367 18:23:34 -126.781023 0.0938 BFGS: 368 18:23:34 -126.781445 0.0931 BFGS: 369 18:23:34 -126.781873 0.0906 BFGS: 370 18:23:34 -126.782306 0.0906 BFGS: 371 18:23:34 -126.782764 0.0863 BFGS: 372 18:23:35 -126.783208 0.0873 BFGS: 373 18:23:35 -126.783699 0.0817 BFGS: 374 18:23:35 -126.784170 0.0814 BFGS: 375 18:23:35 -126.784689 0.0824 BFGS: 376 18:23:35 -126.785214 0.0825 BFGS: 377 18:23:35 -126.785785 0.0937 BFGS: 378 18:23:35 -126.786390 0.0934 BFGS: 379 18:23:35 -126.787034 0.1057 BFGS: 380 18:23:35 -126.787758 0.1055 BFGS: 381 18:23:35 -126.788502 0.1163 BFGS: 382 18:23:35 -126.789412 0.1212 BFGS: 383 18:23:35 -126.790321 0.1255 BFGS: 384 18:23:35 -126.791536 0.1438 BFGS: 385 18:23:35 -126.792759 0.1360 BFGS: 386 18:23:35 -126.794514 0.1802 BFGS: 387 18:23:35 -126.796582 0.1453 BFGS: 388 18:23:35 -126.799188 0.3442 BFGS: 389 18:23:35 -126.802118 0.2594 BFGS: 390 18:23:35 -126.804473 0.1361 BFGS: 391 18:23:36 -126.806051 0.1391 BFGS: 392 18:23:36 -126.807476 0.1389 BFGS: 393 18:23:36 -126.809073 0.1338 BFGS: 394 18:23:36 -126.810731 0.1527 BFGS: 395 18:23:36 -126.812287 0.1205 BFGS: 396 18:23:36 -126.814187 0.1650 BFGS: 397 18:23:36 -126.815953 0.1548 BFGS: 398 18:23:36 -126.818022 0.1665 BFGS: 399 18:23:36 -126.820260 0.1637 BFGS: 400 18:23:36 -126.822985 0.1789 BFGS: 401 18:23:36 -126.826321 0.1648 BFGS: 402 18:23:36 -126.829697 0.2353 BFGS: 403 18:23:36 -126.832658 0.1685 BFGS: 404 18:23:36 -126.835140 0.2662 BFGS: 405 18:23:36 -126.837347 0.2620 BFGS: 406 18:23:36 -126.839106 0.2345 BFGS: 407 18:23:36 -126.840615 0.2208 BFGS: 408 18:23:36 -126.842021 0.2052 BFGS: 409 18:23:36 -126.843353 0.1957 BFGS: 410 18:23:36 -126.844636 0.1824 BFGS: 411 18:23:36 -126.845874 0.1768 BFGS: 412 18:23:36 -126.847083 0.1614 BFGS: 413 18:23:36 -126.848246 0.1643 BFGS: 414 18:23:37 -126.849400 0.1417 BFGS: 415 18:23:37 -126.850497 0.1510 BFGS: 416 18:23:37 -126.851595 0.1356 BFGS: 417 18:23:37 -126.852647 0.1364 BFGS: 418 18:23:37 -126.853702 0.1268 BFGS: 419 18:23:37 -126.854803 0.1248 BFGS: 420 18:23:37 -126.855826 0.1180 BFGS: 421 18:23:37 -126.856828 0.1147 BFGS: 422 18:23:37 -126.857806 0.1077 BFGS: 423 18:23:37 -126.858777 0.1055 BFGS: 424 18:23:37 -126.859736 0.0964 BFGS: 425 18:23:37 -126.860697 0.0986 BFGS: 426 18:23:37 -126.861659 0.0824 BFGS: 427 18:23:37 -126.862604 0.0972 BFGS: 428 18:23:37 -126.863590 0.0782 BFGS: 429 18:23:37 -126.864527 0.0871 BFGS: 430 18:23:37 -126.865547 0.0815 BFGS: 431 18:23:37 -126.866542 0.0772 BFGS: 432 18:23:37 -126.867643 0.0793 BFGS: 433 18:23:37 -126.868772 0.0768 BFGS: 434 18:23:37 -126.870053 0.0793 BFGS: 435 18:23:37 -126.871216 0.0768 BFGS: 436 18:23:37 -126.872804 0.0778 BFGS: 437 18:23:38 -126.874860 0.0745 BFGS: 438 18:23:38 -126.878173 0.0727 BFGS: 439 18:23:38 -126.881934 0.0663 BFGS: 440 18:23:38 -126.867315 0.8164 BFGS: 441 18:23:38 -126.883145 0.2249 BFGS: 442 18:23:38 -126.884775 0.1317 BFGS: 443 18:23:38 -126.885732 0.0693 BFGS: 444 18:23:38 -126.886497 0.0531 BFGS: 445 18:23:38 -126.887127 0.0518 BFGS: 446 18:23:38 -126.887694 0.0517 BFGS: 447 18:23:38 -126.888209 0.0514 BFGS: 448 18:23:38 -126.888684 0.0511 BFGS: 449 18:23:38 -126.889118 0.0508 BFGS: 450 18:23:38 -126.889513 0.0528 BFGS: 451 18:23:38 -126.889867 0.0547 BFGS: 452 18:23:38 -126.890179 0.0567 BFGS: 453 18:23:38 -126.890450 0.0588 BFGS: 454 18:23:38 -126.890681 0.0611 BFGS: 455 18:23:38 -126.890872 0.0635 BFGS: 456 18:23:38 -126.891028 0.0661 BFGS: 457 18:23:38 -126.891159 0.0690 BFGS: 458 18:23:38 -126.891264 0.0716 BFGS: 459 18:23:39 -126.891400 0.0760 BFGS: 460 18:23:39 -126.891557 0.0781 BFGS: 461 18:23:39 -126.891657 0.0762 BFGS: 462 18:23:39 -126.891728 0.0724 BFGS: 463 18:23:39 -126.891811 0.0664 BFGS: 464 18:23:39 -126.891936 0.0542 BFGS: 465 18:23:39 -126.892110 0.0390 BFGS: 466 18:23:39 -126.892232 0.0363 BFGS: 467 18:23:39 -126.892344 0.0383 BFGS: 468 18:23:39 -126.892435 0.0414 BFGS: 469 18:23:39 -126.892500 0.0445 BFGS: 470 18:23:39 -126.892541 0.0476 BFGS: 471 18:23:39 -126.892555 0.0494 BFGS: 472 18:23:39 -126.892563 0.0501 BFGS: 473 18:23:39 -126.892575 0.0511 BFGS: 474 18:23:39 -126.892587 0.0510 BFGS: 475 18:23:39 -126.892607 0.0517 BFGS: 476 18:23:39 -126.892623 0.0498 BFGS: 477 18:23:39 -126.892639 0.0532 BFGS: 478 18:23:39 -126.892643 0.0504 BFGS: 479 18:23:39 -126.892645 0.0505 BFGS: 480 18:23:39 -126.892646 0.0507 BFGS: 481 18:23:40 -126.892647 0.0509 BFGS: 482 18:23:40 -126.892647 0.0512 BFGS: 483 18:23:40 -126.892647 0.0512 BFGS: 484 18:23:40 -126.892647 0.0512 BFGS: 485 18:23:40 -126.892647 0.0512 BFGS: 486 18:23:40 -126.892646 0.0512 BFGS: 487 18:23:40 -126.892646 0.0512 BFGS: 488 18:23:40 -126.892646 0.0511 BFGS: 489 18:23:40 -126.892645 0.0511 BFGS: 490 18:23:40 -126.892645 0.0510 BFGS: 491 18:23:40 -126.892645 0.0509 BFGS: 492 18:23:40 -126.892645 0.0507 BFGS: 493 18:23:40 -126.892645 0.0504 BFGS: 494 18:23:40 -126.892646 0.0499 BFGS: 495 18:23:40 -126.892653 0.0490 BFGS: 496 18:23:40 -126.892673 0.0474 BFGS: 497 18:23:40 -126.892730 0.0461 BFGS: 498 18:23:40 -126.892888 0.0666 BFGS: 499 18:23:40 -126.893306 0.0995 BFGS: 500 18:23:40 -126.894358 0.1495 BFGS: 501 18:23:40 -126.896216 0.1983 BFGS: 502 18:23:40 -126.898337 0.2185 BFGS: 503 18:23:40 -126.900249 0.2144 BFGS: 504 18:23:41 -126.903682 0.1549 BFGS: 505 18:23:41 -126.904794 0.1629 BFGS: 506 18:23:41 -126.905672 0.0995 BFGS: 507 18:23:41 -126.907017 0.1274 BFGS: 508 18:23:41 -126.907682 0.0469 BFGS: 509 18:23:41 -126.908009 0.0316 BFGS: 510 18:23:41 -126.908265 0.0683 BFGS: 511 18:23:41 -126.908414 0.0041 BFGS: 512 18:23:41 -126.908456 0.0180 BFGS: 513 18:23:41 -126.908470 0.0126 BFGS: 514 18:23:41 -126.908480 0.0085 BFGS: 515 18:23:41 -126.908510 0.0076 BFGS: 516 18:23:41 -126.908530 0.0049 BFGS: 517 18:23:41 -126.908543 0.0031 BFGS: 518 18:23:41 -126.908547 0.0018 BFGS: 519 18:23:41 -126.908548 0.0005 BFGS: 520 18:23:41 -126.908548 0.0003 BFGS: 521 18:23:41 -126.908548 0.0004 BFGS: 522 18:23:41 -126.908548 0.0000 BFGS: 523 18:23:41 -126.908548 0.0000 BFGS: 524 18:23:41 -126.908548 0.0000 BFGS: 525 18:23:41 -126.908548 0.0000 BFGS: 526 18:23:42 -126.908548 0.0000 BFGS: 527 18:23:42 -126.908548 0.0000 BFGS: 528 18:23:42 -126.908548 0.0000 BFGS: 529 18:23:42 -126.908548 0.0000 Minimization converged after 529 steps. Maximum force component: 8.022180033963164e-09 eV/Angstrom Maximum stress component: 1.8055653437389667e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.96197035 0.29477427 0.30445187] [0.03802965 0.70522573 0.80445187] [0.20522573 0.46197035 0.55445187] [0.79477427 0.53802965 0.05445187] [0.53802965 0.79477427 0.94554813] [0.46197035 0.20522573 0.44554813] [0.29477427 0.96197035 0.69554813] [0.70522573 0.03802965 0.19554813] [0.15148413 0.11652226 0.31984128] [0.84851587 0.88347774 0.81984128] [0.38347774 0.65148413 0.56984128] [0.61652226 0.34851587 0.06984128] [0.34851587 0.61652226 0.93015872] [0.65148413 0.38347774 0.43015872] [0.11652226 0.15148413 0.68015872] [0.88347774 0.84851587 0.18015872] [0.11880977 0.28843768 0.03470771] [0.88119023 0.71156232 0.53470771] [0.21156232 0.61880977 0.28470771] [0.78843768 0.38119023 0.78470771] [0.38119023 0.78843768 0.21529229] [0.61880977 0.21156232 0.71529229] [0.28843768 0.11880977 0.96529229] [0.71156232 0.88119023 0.46529229] [0.27424964 0.27424964 0. ] [0.72575036 0.72575036 0.5 ] [0.22575036 0.77424964 0.25 ] [0.77424964 0.22575036 0.75 ] [0.11310037 0.27197952 0.34512292] [0.88689963 0.72802048 0.84512292] [0.22802048 0.61310037 0.59512292] [0.77197952 0.38689963 0.09512292] [0.38689963 0.77197952 0.90487708] [0.61310037 0.22802048 0.40487708] [0.27197952 0.11310037 0.65487708] [0.72802048 0.88689963 0.15487708]] cellpar = Cell([[6.237634476528298, 9.263793204125065e-36, -5.8625822611789945e-37], [-6.644844583719984e-36, 6.237634476528271, 2.940110625120484e-17], [-1.702453124340382e-36, 4.7123657733934165e-17, 9.304316922831857]]) forces = [[-2.71485781e-09 1.51111346e-09 -8.97545704e-10] [ 2.71485781e-09 -1.51111346e-09 -8.97545704e-10] [-1.51111346e-09 -2.71485781e-09 -8.97545704e-10] [ 1.51111346e-09 2.71485781e-09 -8.97545704e-10] [ 2.71485781e-09 1.51111346e-09 8.97545704e-10] [-2.71485781e-09 -1.51111346e-09 8.97545704e-10] [ 1.51111346e-09 -2.71485781e-09 8.97545704e-10] [-1.51111346e-09 2.71485781e-09 8.97545704e-10] [ 2.69539742e-09 -4.17892853e-09 -1.14456523e-09] [-2.69539742e-09 4.17892853e-09 -1.14456523e-09] [ 4.17892853e-09 2.69539742e-09 -1.14456523e-09] [-4.17892853e-09 -2.69539742e-09 -1.14456523e-09] [-2.69539742e-09 -4.17892853e-09 1.14456523e-09] [ 2.69539742e-09 4.17892853e-09 1.14456523e-09] [-4.17892853e-09 2.69539742e-09 1.14456523e-09] [ 4.17892853e-09 -2.69539742e-09 1.14456523e-09] [-8.02218003e-09 3.15167805e-09 2.99540070e-09] [ 8.02218003e-09 -3.15167805e-09 2.99540070e-09] [-3.15167805e-09 -8.02218003e-09 2.99540070e-09] [ 3.15167805e-09 8.02218003e-09 2.99540070e-09] [ 8.02218003e-09 3.15167805e-09 -2.99540070e-09] [-8.02218003e-09 -3.15167805e-09 -2.99540070e-09] [ 3.15167805e-09 -8.02218003e-09 -2.99540070e-09] [-3.15167805e-09 8.02218003e-09 -2.99540070e-09] [ 6.48414292e-09 6.48414292e-09 3.05336652e-26] [-6.48414292e-09 -6.48414292e-09 -3.05336652e-26] [-6.48414292e-09 6.48414292e-09 3.05630244e-26] [ 6.48414292e-09 -6.48414292e-09 -3.05630244e-26] [ 8.51779171e-10 1.07770672e-09 2.15161117e-09] [-8.51779171e-10 -1.07770672e-09 2.15161117e-09] [-1.07770672e-09 8.51779171e-10 2.15161117e-09] [ 1.07770672e-09 -8.51779171e-10 2.15161117e-09] [-8.51779171e-10 1.07770672e-09 -2.15161117e-09] [ 8.51779171e-10 -1.07770672e-09 -2.15161117e-09] [ 1.07770672e-09 8.51779171e-10 -2.15161117e-09] [-1.07770672e-09 -8.51779171e-10 -2.15161117e-09]] stress = [-1.80556534e-10 -1.80556534e-10 -2.08273302e-11 6.54056252e-27 5.43695838e-32 1.80078062e-47] energy per atom = -3.496409525235402 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0