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 16:07:45 -119.713767 5.465329 BFGS: 1 16:07:46 -121.661927 2.060705 BFGS: 2 16:07:47 -122.303295 1.066732 BFGS: 3 16:07:49 -122.472816 0.944329 BFGS: 4 16:07:50 -122.813281 0.718105 BFGS: 5 16:07:51 -123.074473 0.521780 BFGS: 6 16:07:52 -123.262264 0.463969 BFGS: 7 16:07:53 -123.388764 0.507728 BFGS: 8 16:07:54 -123.479577 0.560952 BFGS: 9 16:07:56 -123.577539 0.591919 BFGS: 10 16:07:57 -123.699086 0.693389 BFGS: 11 16:07:58 -123.812986 0.919624 BFGS: 12 16:07:59 -123.891707 1.007868 BFGS: 13 16:08:00 -123.962588 0.844647 BFGS: 14 16:08:02 -124.054411 0.932722 BFGS: 15 16:08:03 -124.144474 0.976717 BFGS: 16 16:08:04 -124.239367 0.971312 BFGS: 17 16:08:05 -124.333639 0.981774 BFGS: 18 16:08:06 -124.427793 1.032498 BFGS: 19 16:08:08 -124.519683 1.048558 BFGS: 20 16:08:09 -124.610686 1.043842 BFGS: 21 16:08:10 -124.695992 1.022472 BFGS: 22 16:08:12 -124.780774 0.994132 BFGS: 23 16:08:13 -124.858105 0.947374 BFGS: 24 16:08:14 -124.934650 0.906366 BFGS: 25 16:08:15 -125.009750 0.835305 BFGS: 26 16:08:16 -125.076384 0.750491 BFGS: 27 16:08:17 -125.136972 0.668229 BFGS: 28 16:08:18 -125.189216 0.568518 BFGS: 29 16:08:19 -125.234173 0.457117 BFGS: 30 16:08:20 -125.270618 0.330161 BFGS: 31 16:08:21 -125.300937 0.306152 BFGS: 32 16:08:22 -125.331476 0.366546 BFGS: 33 16:08:23 -125.370998 0.478987 BFGS: 34 16:08:24 -125.420470 0.564400 BFGS: 35 16:08:25 -125.478952 0.624896 BFGS: 36 16:08:26 -125.538830 0.669179 BFGS: 37 16:08:27 -125.606750 0.690325 BFGS: 38 16:08:28 -125.667549 0.707317 BFGS: 39 16:08:29 -125.737465 0.715756 BFGS: 40 16:08:29 -125.796140 0.680665 BFGS: 41 16:08:30 -125.862220 0.618281 BFGS: 42 16:08:31 -125.921101 0.407291 BFGS: 43 16:08:32 -125.952811 0.370423 BFGS: 44 16:08:32 -125.991087 0.319777 BFGS: 45 16:08:33 -126.009778 0.338515 BFGS: 46 16:08:34 -126.036723 0.215099 BFGS: 47 16:08:35 -126.058744 0.201517 BFGS: 48 16:08:35 -126.079215 0.203253 BFGS: 49 16:08:36 -126.099547 0.207978 BFGS: 50 16:08:37 -126.119128 0.212844 BFGS: 51 16:08:38 -126.139384 0.218132 BFGS: 52 16:08:38 -126.158158 0.218229 BFGS: 53 16:08:39 -126.178739 0.229586 BFGS: 54 16:08:40 -126.196420 0.218441 BFGS: 55 16:08:41 -126.215988 0.226288 BFGS: 56 16:08:41 -126.233966 0.217461 BFGS: 57 16:08:42 -126.252683 0.232616 BFGS: 58 16:08:43 -126.270545 0.233800 BFGS: 59 16:08:44 -126.288695 0.248807 BFGS: 60 16:08:45 -126.305961 0.247697 BFGS: 61 16:08:46 -126.323426 0.263215 BFGS: 62 16:08:46 -126.339747 0.255116 BFGS: 63 16:08:47 -126.356250 0.275879 BFGS: 64 16:08:48 -126.371042 0.248910 BFGS: 65 16:08:49 -126.386397 0.284908 BFGS: 66 16:08:50 -126.399119 0.226017 BFGS: 67 16:08:51 -126.412720 0.266330 BFGS: 68 16:08:51 -126.423608 0.190967 BFGS: 69 16:08:52 -126.435386 0.200417 BFGS: 70 16:08:53 -126.445040 0.146953 BFGS: 71 16:08:53 -126.457574 0.200786 BFGS: 72 16:08:54 -126.467409 0.217721 BFGS: 73 16:08:55 -126.484047 0.237776 BFGS: 74 16:08:56 -126.501440 0.340982 BFGS: 75 16:08:57 -126.527239 0.194652 BFGS: 76 16:08:57 -126.545279 0.364322 BFGS: 77 16:08:58 -126.555143 0.086630 BFGS: 78 16:08:59 -126.560697 0.168262 BFGS: 79 16:08:59 -126.564326 0.190670 BFGS: 80 16:09:00 -126.567716 0.168047 BFGS: 81 16:09:01 -126.571474 0.143729 BFGS: 82 16:09:01 -126.575568 0.100664 BFGS: 83 16:09:02 -126.579435 0.066038 BFGS: 84 16:09:03 -126.582519 0.097676 BFGS: 85 16:09:03 -126.584462 0.141041 BFGS: 86 16:09:04 -126.587050 0.162419 BFGS: 87 16:09:05 -126.593322 0.279047 BFGS: 88 16:09:06 -126.600268 0.197420 BFGS: 89 16:09:06 -126.604491 0.490427 BFGS: 90 16:09:07 -126.615022 0.339117 BFGS: 91 16:09:07 -126.622335 0.183574 BFGS: 92 16:09:08 -126.628268 0.132033 BFGS: 93 16:09:09 -126.633249 0.205088 BFGS: 94 16:09:09 -126.638402 0.250922 BFGS: 95 16:09:10 -126.645223 0.217718 BFGS: 96 16:09:11 -126.653488 0.144451 BFGS: 97 16:09:11 -126.658521 0.126707 BFGS: 98 16:09:12 -126.660308 0.059544 BFGS: 99 16:09:13 -126.660470 0.192980 BFGS: 100 16:09:13 -126.661692 0.049974 BFGS: 101 16:09:14 -126.662034 0.039282 BFGS: 102 16:09:15 -126.663057 0.030183 BFGS: 103 16:09:15 -126.663235 0.031164 BFGS: 104 16:09:16 -126.664303 0.073680 BFGS: 105 16:09:17 -126.665770 0.130103 BFGS: 106 16:09:18 -126.668490 0.168971 BFGS: 107 16:09:18 -126.671424 0.156664 BFGS: 108 16:09:19 -126.673062 0.152134 BFGS: 109 16:09:20 -126.673229 0.104446 BFGS: 110 16:09:20 -126.674393 0.100864 BFGS: 111 16:09:21 -126.674808 0.081664 BFGS: 112 16:09:22 -126.675198 0.066008 BFGS: 113 16:09:22 -126.676069 0.042785 BFGS: 114 16:09:23 -126.677074 0.066124 BFGS: 115 16:09:24 -126.677757 0.198007 BFGS: 116 16:09:24 -126.679855 0.086603 BFGS: 117 16:09:25 -126.680926 0.054144 BFGS: 118 16:09:26 -126.681441 0.046933 BFGS: 119 16:09:26 -126.681576 0.028380 BFGS: 120 16:09:27 -126.681814 0.028312 BFGS: 121 16:09:28 -126.682528 0.060635 BFGS: 122 16:09:29 -126.683664 0.104954 BFGS: 123 16:09:29 -126.685135 0.115524 BFGS: 124 16:09:29 -126.686488 0.098169 BFGS: 125 16:09:30 -126.687509 0.093069 BFGS: 126 16:09:30 -126.687997 0.067190 BFGS: 127 16:09:31 -126.688218 0.124655 BFGS: 128 16:09:31 -126.688497 0.047798 BFGS: 129 16:09:32 -126.688811 0.043079 BFGS: 130 16:09:32 -126.689615 0.096956 BFGS: 131 16:09:33 -126.689959 0.039104 BFGS: 132 16:09:33 -126.690344 0.024726 BFGS: 133 16:09:34 -126.690599 0.018360 BFGS: 134 16:09:34 -126.690715 0.037526 BFGS: 135 16:09:35 -126.690833 0.023260 BFGS: 136 16:09:35 -126.691007 0.039373 BFGS: 137 16:09:36 -126.691350 0.070497 BFGS: 138 16:09:36 -126.691731 0.058361 BFGS: 139 16:09:37 -126.692249 0.093298 BFGS: 140 16:09:37 -126.692676 0.074397 BFGS: 141 16:09:38 -126.693250 0.088344 BFGS: 142 16:09:38 -126.693792 0.091310 BFGS: 143 16:09:38 -126.694414 0.101534 BFGS: 144 16:09:39 -126.695017 0.106961 BFGS: 145 16:09:39 -126.695667 0.116601 BFGS: 146 16:09:40 -126.696294 0.118640 BFGS: 147 16:09:40 -126.696983 0.135623 BFGS: 148 16:09:40 -126.697587 0.122679 BFGS: 149 16:09:41 -126.698306 0.150973 BFGS: 150 16:09:41 -126.698945 0.145411 BFGS: 151 16:09:42 -126.699633 0.155448 BFGS: 152 16:09:42 -126.700334 0.158641 BFGS: 153 16:09:42 -126.701056 0.164709 BFGS: 154 16:09:43 -126.701822 0.170130 BFGS: 155 16:09:43 -126.702596 0.174563 BFGS: 156 16:09:44 -126.703447 0.181118 BFGS: 157 16:09:44 -126.704295 0.184658 BFGS: 158 16:09:44 -126.705243 0.190477 BFGS: 159 16:09:45 -126.706220 0.194004 BFGS: 160 16:09:45 -126.707308 0.197560 BFGS: 161 16:09:45 -126.708479 0.199155 BFGS: 162 16:09:46 -126.709786 0.197599 BFGS: 163 16:09:46 -126.711225 0.190295 BFGS: 164 16:09:47 -126.712817 0.171765 BFGS: 165 16:09:47 -126.714494 0.135267 BFGS: 166 16:09:47 -126.716096 0.074940 BFGS: 167 16:09:48 -126.717324 0.024459 BFGS: 168 16:09:48 -126.718045 0.071042 BFGS: 169 16:09:48 -126.718447 0.106542 BFGS: 170 16:09:49 -126.718751 0.111826 BFGS: 171 16:09:49 -126.719034 0.092446 BFGS: 172 16:09:50 -126.719315 0.054835 BFGS: 173 16:09:50 -126.719529 0.018607 BFGS: 174 16:09:51 -126.719735 0.028649 BFGS: 175 16:09:51 -126.719931 0.052121 BFGS: 176 16:09:51 -126.720083 0.033902 BFGS: 177 16:09:52 -126.720225 0.038967 BFGS: 178 16:09:52 -126.720340 0.033713 BFGS: 179 16:09:53 -126.720470 0.023107 BFGS: 180 16:09:53 -126.720795 0.022203 BFGS: 181 16:09:53 -126.721219 0.040135 BFGS: 182 16:09:54 -126.721776 0.043634 BFGS: 183 16:09:54 -126.722361 0.034126 BFGS: 184 16:09:55 -126.722871 0.023400 BFGS: 185 16:09:55 -126.723240 0.020271 BFGS: 186 16:09:55 -126.723502 0.020406 BFGS: 187 16:09:56 -126.723631 0.008762 BFGS: 188 16:09:56 -126.723705 0.013487 BFGS: 189 16:09:56 -126.723724 0.018575 BFGS: 190 16:09:57 -126.723732 0.018357 BFGS: 191 16:09:57 -126.723761 0.018958 BFGS: 192 16:09:57 -126.723792 0.015290 BFGS: 193 16:09:58 -126.723825 0.007146 BFGS: 194 16:09:58 -126.723839 0.001734 BFGS: 195 16:09:59 -126.723841 0.001547 BFGS: 196 16:09:59 -126.723841 0.001448 BFGS: 197 16:09:59 -126.723840 0.001415 BFGS: 198 16:10:00 -126.723839 0.001437 BFGS: 199 16:10:00 -126.723838 0.001947 BFGS: 200 16:10:01 -126.723838 0.003244 BFGS: 201 16:10:01 -126.723840 0.004981 BFGS: 202 16:10:02 -126.723852 0.008928 BFGS: 203 16:10:02 -126.723894 0.015640 BFGS: 204 16:10:02 -126.723973 0.022091 BFGS: 205 16:10:03 -126.724081 0.027368 BFGS: 206 16:10:03 -126.724211 0.032003 BFGS: 207 16:10:04 -126.724358 0.036358 BFGS: 208 16:10:04 -126.724515 0.040688 BFGS: 209 16:10:05 -126.724656 0.045406 BFGS: 210 16:10:05 -126.725188 0.036179 BFGS: 211 16:10:05 -126.725595 0.030002 BFGS: 212 16:10:06 -126.725968 0.025396 BFGS: 213 16:10:06 -126.726332 0.022231 BFGS: 214 16:10:07 -126.726696 0.023785 BFGS: 215 16:10:07 -126.727059 0.025770 BFGS: 216 16:10:08 -126.727423 0.028104 BFGS: 217 16:10:08 -126.727788 0.030713 BFGS: 218 16:10:08 -126.728153 0.035595 BFGS: 219 16:10:09 -126.728519 0.043447 BFGS: 220 16:10:09 -126.728886 0.051174 BFGS: 221 16:10:10 -126.729253 0.058751 BFGS: 222 16:10:10 -126.729621 0.066161 BFGS: 223 16:10:10 -126.729990 0.073390 BFGS: 224 16:10:11 -126.730360 0.080426 BFGS: 225 16:10:11 -126.730730 0.087257 BFGS: 226 16:10:12 -126.731102 0.093870 BFGS: 227 16:10:12 -126.731481 0.100254 BFGS: 228 16:10:13 -126.731830 0.108731 BFGS: 229 16:10:13 -126.732181 0.113817 BFGS: 230 16:10:13 -126.732570 0.097777 BFGS: 231 16:10:14 -126.732910 0.100834 BFGS: 232 16:10:14 -126.733254 0.105044 BFGS: 233 16:10:15 -126.733601 0.109478 BFGS: 234 16:10:15 -126.733952 0.113750 BFGS: 235 16:10:16 -126.734304 0.117981 BFGS: 236 16:10:16 -126.734659 0.122008 BFGS: 237 16:10:17 -126.735016 0.125912 BFGS: 238 16:10:17 -126.735376 0.129624 BFGS: 239 16:10:18 -126.735737 0.133184 BFGS: 240 16:10:18 -126.736101 0.136559 BFGS: 241 16:10:18 -126.736467 0.139775 BFGS: 242 16:10:19 -126.736834 0.142815 BFGS: 243 16:10:19 -126.737204 0.145695 BFGS: 244 16:10:20 -126.737575 0.148410 BFGS: 245 16:10:20 -126.737949 0.150972 BFGS: 246 16:10:21 -126.738324 0.153382 BFGS: 247 16:10:21 -126.738702 0.155651 BFGS: 248 16:10:21 -126.739082 0.157782 BFGS: 249 16:10:22 -126.739465 0.159787 BFGS: 250 16:10:22 -126.739851 0.161669 BFGS: 251 16:10:23 -126.740240 0.163442 BFGS: 252 16:10:23 -126.740633 0.165111 BFGS: 253 16:10:24 -126.741030 0.166691 BFGS: 254 16:10:24 -126.741432 0.168188 BFGS: 255 16:10:25 -126.741839 0.169619 BFGS: 256 16:10:25 -126.742252 0.170993 BFGS: 257 16:10:25 -126.742671 0.172329 BFGS: 258 16:10:26 -126.743098 0.173639 BFGS: 259 16:10:26 -126.743533 0.174946 BFGS: 260 16:10:26 -126.743977 0.176262 BFGS: 261 16:10:27 -126.744432 0.177616 BFGS: 262 16:10:27 -126.744897 0.179017 BFGS: 263 16:10:28 -126.745372 0.180484 BFGS: 264 16:10:28 -126.745856 0.182005 BFGS: 265 16:10:28 -126.746349 0.183561 BFGS: 266 16:10:29 -126.746853 0.185006 BFGS: 267 16:10:29 -126.747353 0.185540 BFGS: 268 16:10:30 -126.747853 0.185482 BFGS: 269 16:10:30 -126.748351 0.185172 BFGS: 270 16:10:30 -126.748849 0.184207 BFGS: 271 16:10:31 -126.749343 0.183198 BFGS: 272 16:10:31 -126.749837 0.180835 BFGS: 273 16:10:32 -126.750323 0.178988 BFGS: 274 16:10:32 -126.750805 0.175985 BFGS: 275 16:10:32 -126.751279 0.177302 BFGS: 276 16:10:33 -126.751746 0.178378 BFGS: 277 16:10:33 -126.752203 0.179597 BFGS: 278 16:10:34 -126.752653 0.180470 BFGS: 279 16:10:34 -126.753092 0.181271 BFGS: 280 16:10:34 -126.753523 0.181801 BFGS: 281 16:10:35 -126.753945 0.182183 BFGS: 282 16:10:35 -126.754359 0.182330 BFGS: 283 16:10:36 -126.754765 0.182310 BFGS: 284 16:10:36 -126.755163 0.182079 BFGS: 285 16:10:36 -126.755556 0.181689 BFGS: 286 16:10:37 -126.755944 0.181108 BFGS: 287 16:10:37 -126.756327 0.180381 BFGS: 288 16:10:37 -126.756707 0.179488 BFGS: 289 16:10:38 -126.757084 0.178462 BFGS: 290 16:10:38 -126.757460 0.177279 BFGS: 291 16:10:39 -126.757835 0.175964 BFGS: 292 16:10:39 -126.758209 0.174488 BFGS: 293 16:10:39 -126.758584 0.172868 BFGS: 294 16:10:40 -126.758960 0.171074 BFGS: 295 16:10:40 -126.759337 0.169122 BFGS: 296 16:10:41 -126.759715 0.166983 BFGS: 297 16:10:41 -126.760094 0.164682 BFGS: 298 16:10:41 -126.760475 0.162192 BFGS: 299 16:10:42 -126.760855 0.159558 BFGS: 300 16:10:42 -126.761235 0.156755 BFGS: 301 16:10:43 -126.761614 0.153851 BFGS: 302 16:10:43 -126.761991 0.150818 BFGS: 303 16:10:43 -126.762365 0.147754 BFGS: 304 16:10:44 -126.762735 0.144611 BFGS: 305 16:10:44 -126.763099 0.141524 BFGS: 306 16:10:45 -126.763457 0.138402 BFGS: 307 16:10:45 -126.763806 0.135433 BFGS: 308 16:10:46 -126.764147 0.132445 BFGS: 309 16:10:46 -126.764477 0.129715 BFGS: 310 16:10:46 -126.764796 0.126943 BFGS: 311 16:10:47 -126.765102 0.124556 BFGS: 312 16:10:47 -126.765397 0.122038 BFGS: 313 16:10:48 -126.765676 0.120087 BFGS: 314 16:10:48 -126.765944 0.117826 BFGS: 315 16:10:48 -126.766193 0.116413 BFGS: 316 16:10:49 -126.766431 0.114380 BFGS: 317 16:10:49 -126.766647 0.113614 BFGS: 318 16:10:50 -126.766855 0.111805 BFGS: 319 16:10:50 -126.767037 0.111729 BFGS: 320 16:10:50 -126.767212 0.110333 BFGS: 321 16:10:51 -126.767361 0.110819 BFGS: 322 16:10:51 -126.767502 0.110266 BFGS: 323 16:10:52 -126.767618 0.111202 BFGS: 324 16:10:52 -126.767725 0.112041 BFGS: 325 16:10:52 -126.767811 0.113345 BFGS: 326 16:10:53 -126.767886 0.117501 BFGS: 327 16:10:53 -126.767939 0.115564 BFGS: 328 16:10:54 -126.767990 0.143427 BFGS: 329 16:10:54 -126.767994 0.106307 BFGS: 330 16:10:54 -126.768065 0.122568 BFGS: 331 16:10:55 -126.768219 0.141477 BFGS: 332 16:10:55 -126.768345 0.152919 BFGS: 333 16:10:56 -126.768470 0.160892 BFGS: 334 16:10:56 -126.768604 0.167918 BFGS: 335 16:10:56 -126.768753 0.173639 BFGS: 336 16:10:57 -126.768926 0.178876 BFGS: 337 16:10:57 -126.769128 0.182985 BFGS: 338 16:10:58 -126.769364 0.186480 BFGS: 339 16:10:58 -126.769640 0.188699 BFGS: 340 16:10:58 -126.769961 0.189998 BFGS: 341 16:10:59 -126.770332 0.189584 BFGS: 342 16:10:59 -126.770760 0.187545 BFGS: 343 16:10:59 -126.771254 0.182509 BFGS: 344 16:11:00 -126.771827 0.173487 BFGS: 345 16:11:00 -126.772521 0.155753 BFGS: 346 16:11:01 -126.773301 0.124713 BFGS: 347 16:11:01 -126.774129 0.069430 BFGS: 348 16:11:02 -126.774515 0.060278 BFGS: 349 16:11:02 -126.774795 0.073170 BFGS: 350 16:11:02 -126.775072 0.075335 BFGS: 351 16:11:03 -126.775334 0.082979 BFGS: 352 16:11:03 -126.775605 0.086241 BFGS: 353 16:11:04 -126.775882 0.090707 BFGS: 354 16:11:04 -126.776175 0.093011 BFGS: 355 16:11:05 -126.776481 0.095958 BFGS: 356 16:11:05 -126.776805 0.097124 BFGS: 357 16:11:05 -126.777140 0.099333 BFGS: 358 16:11:06 -126.777495 0.099222 BFGS: 359 16:11:06 -126.777854 0.101268 BFGS: 360 16:11:07 -126.778236 0.099458 BFGS: 361 16:11:07 -126.778609 0.101096 BFGS: 362 16:11:07 -126.779008 0.098630 BFGS: 363 16:11:08 -126.779393 0.099275 BFGS: 364 16:11:08 -126.779803 0.097125 BFGS: 365 16:11:09 -126.780198 0.096785 BFGS: 366 16:11:09 -126.780615 0.095271 BFGS: 367 16:11:09 -126.781023 0.093827 BFGS: 368 16:11:10 -126.781445 0.093137 BFGS: 369 16:11:10 -126.781873 0.090586 BFGS: 370 16:11:11 -126.782306 0.090621 BFGS: 371 16:11:11 -126.782764 0.086310 BFGS: 372 16:11:11 -126.783208 0.087278 BFGS: 373 16:11:12 -126.783699 0.081718 BFGS: 374 16:11:12 -126.784170 0.081364 BFGS: 375 16:11:13 -126.784689 0.082441 BFGS: 376 16:11:13 -126.785214 0.082515 BFGS: 377 16:11:13 -126.785785 0.093664 BFGS: 378 16:11:14 -126.786390 0.093419 BFGS: 379 16:11:14 -126.787034 0.105692 BFGS: 380 16:11:15 -126.787758 0.105461 BFGS: 381 16:11:15 -126.788502 0.116272 BFGS: 382 16:11:16 -126.789412 0.121193 BFGS: 383 16:11:16 -126.790321 0.125488 BFGS: 384 16:11:16 -126.791536 0.143776 BFGS: 385 16:11:17 -126.792759 0.136019 BFGS: 386 16:11:17 -126.794514 0.180238 BFGS: 387 16:11:18 -126.796582 0.145319 BFGS: 388 16:11:18 -126.799188 0.344242 BFGS: 389 16:11:18 -126.802118 0.259401 BFGS: 390 16:11:19 -126.804473 0.136113 BFGS: 391 16:11:19 -126.806051 0.139094 BFGS: 392 16:11:20 -126.807476 0.138875 BFGS: 393 16:11:20 -126.809073 0.133781 BFGS: 394 16:11:21 -126.810731 0.152749 BFGS: 395 16:11:21 -126.812287 0.120550 BFGS: 396 16:11:21 -126.814187 0.165013 BFGS: 397 16:11:22 -126.815953 0.154783 BFGS: 398 16:11:22 -126.818022 0.166504 BFGS: 399 16:11:22 -126.820260 0.163750 BFGS: 400 16:11:23 -126.822985 0.178910 BFGS: 401 16:11:23 -126.826321 0.164788 BFGS: 402 16:11:23 -126.829697 0.235266 BFGS: 403 16:11:24 -126.832658 0.168528 BFGS: 404 16:11:24 -126.835140 0.266163 BFGS: 405 16:11:24 -126.837347 0.262019 BFGS: 406 16:11:25 -126.839106 0.234491 BFGS: 407 16:11:25 -126.840615 0.220755 BFGS: 408 16:11:26 -126.842021 0.205210 BFGS: 409 16:11:26 -126.843353 0.195696 BFGS: 410 16:11:26 -126.844636 0.182391 BFGS: 411 16:11:27 -126.845874 0.176838 BFGS: 412 16:11:27 -126.847083 0.161377 BFGS: 413 16:11:27 -126.848246 0.164256 BFGS: 414 16:11:28 -126.849400 0.141748 BFGS: 415 16:11:28 -126.850497 0.150963 BFGS: 416 16:11:29 -126.851595 0.135596 BFGS: 417 16:11:29 -126.852647 0.136390 BFGS: 418 16:11:29 -126.853702 0.126783 BFGS: 419 16:11:30 -126.854803 0.124768 BFGS: 420 16:11:30 -126.855826 0.117986 BFGS: 421 16:11:30 -126.856828 0.114729 BFGS: 422 16:11:31 -126.857806 0.107653 BFGS: 423 16:11:31 -126.858777 0.105532 BFGS: 424 16:11:31 -126.859736 0.096361 BFGS: 425 16:11:32 -126.860697 0.098635 BFGS: 426 16:11:32 -126.861659 0.082382 BFGS: 427 16:11:33 -126.862604 0.097185 BFGS: 428 16:11:33 -126.863590 0.078232 BFGS: 429 16:11:33 -126.864527 0.087065 BFGS: 430 16:11:34 -126.865547 0.081527 BFGS: 431 16:11:34 -126.866542 0.077173 BFGS: 432 16:11:35 -126.867643 0.079303 BFGS: 433 16:11:35 -126.868772 0.076770 BFGS: 434 16:11:35 -126.870053 0.079253 BFGS: 435 16:11:36 -126.871216 0.076828 BFGS: 436 16:11:36 -126.872804 0.077835 BFGS: 437 16:11:37 -126.874860 0.074482 BFGS: 438 16:11:37 -126.878173 0.072710 BFGS: 439 16:11:38 -126.881934 0.066259 BFGS: 440 16:11:38 -126.867315 0.816449 BFGS: 441 16:11:39 -126.883145 0.224864 BFGS: 442 16:11:39 -126.884775 0.131701 BFGS: 443 16:11:40 -126.885732 0.069279 BFGS: 444 16:11:40 -126.886497 0.053133 BFGS: 445 16:11:41 -126.887127 0.051825 BFGS: 446 16:11:41 -126.887694 0.051726 BFGS: 447 16:11:42 -126.888209 0.051408 BFGS: 448 16:11:42 -126.888684 0.051079 BFGS: 449 16:11:43 -126.889118 0.050824 BFGS: 450 16:11:43 -126.889513 0.052814 BFGS: 451 16:11:44 -126.889867 0.054721 BFGS: 452 16:11:44 -126.890179 0.056713 BFGS: 453 16:11:45 -126.890450 0.058823 BFGS: 454 16:11:46 -126.890681 0.061095 BFGS: 455 16:11:46 -126.890872 0.063527 BFGS: 456 16:11:47 -126.891028 0.066137 BFGS: 457 16:11:47 -126.891159 0.068998 BFGS: 458 16:11:48 -126.891264 0.071556 BFGS: 459 16:11:48 -126.891400 0.075998 BFGS: 460 16:11:49 -126.891557 0.078103 BFGS: 461 16:11:49 -126.891657 0.076177 BFGS: 462 16:11:50 -126.891728 0.072358 BFGS: 463 16:11:51 -126.891811 0.066374 BFGS: 464 16:11:51 -126.891936 0.054221 BFGS: 465 16:11:52 -126.892110 0.039046 BFGS: 466 16:11:52 -126.892232 0.036321 BFGS: 467 16:11:53 -126.892344 0.038276 BFGS: 468 16:11:53 -126.892435 0.041379 BFGS: 469 16:11:54 -126.892500 0.044538 BFGS: 470 16:11:54 -126.892541 0.047628 BFGS: 471 16:11:55 -126.892555 0.049397 BFGS: 472 16:11:56 -126.892563 0.050103 BFGS: 473 16:11:56 -126.892575 0.051053 BFGS: 474 16:11:57 -126.892587 0.050951 BFGS: 475 16:11:57 -126.892607 0.051693 BFGS: 476 16:11:58 -126.892623 0.049784 BFGS: 477 16:11:58 -126.892639 0.053236 BFGS: 478 16:11:59 -126.892643 0.050436 BFGS: 479 16:11:59 -126.892645 0.050525 BFGS: 480 16:12:00 -126.892646 0.050724 BFGS: 481 16:12:00 -126.892647 0.050938 BFGS: 482 16:12:01 -126.892647 0.051152 BFGS: 483 16:12:01 -126.892647 0.051185 BFGS: 484 16:12:02 -126.892647 0.051205 BFGS: 485 16:12:02 -126.892647 0.051184 BFGS: 486 16:12:03 -126.892646 0.051166 BFGS: 487 16:12:04 -126.892646 0.051152 BFGS: 488 16:12:04 -126.892646 0.051120 BFGS: 489 16:12:05 -126.892645 0.051084 BFGS: 490 16:12:05 -126.892645 0.051025 BFGS: 491 16:12:06 -126.892645 0.050921 BFGS: 492 16:12:06 -126.892645 0.050745 BFGS: 493 16:12:07 -126.892645 0.050432 BFGS: 494 16:12:07 -126.892646 0.049897 BFGS: 495 16:12:08 -126.892653 0.048968 BFGS: 496 16:12:08 -126.892673 0.047381 BFGS: 497 16:12:09 -126.892730 0.046094 BFGS: 498 16:12:09 -126.892888 0.066634 BFGS: 499 16:12:10 -126.893306 0.099465 BFGS: 500 16:12:10 -126.894358 0.149498 BFGS: 501 16:12:11 -126.896216 0.198345 BFGS: 502 16:12:11 -126.898337 0.218475 BFGS: 503 16:12:12 -126.900249 0.214378 BFGS: 504 16:12:12 -126.903682 0.154904 BFGS: 505 16:12:13 -126.904794 0.162935 BFGS: 506 16:12:14 -126.905672 0.099465 BFGS: 507 16:12:14 -126.907017 0.127408 BFGS: 508 16:12:15 -126.907682 0.046867 BFGS: 509 16:12:15 -126.908009 0.031597 BFGS: 510 16:12:16 -126.908265 0.068305 BFGS: 511 16:12:16 -126.908414 0.004138 BFGS: 512 16:12:17 -126.908456 0.017997 BFGS: 513 16:12:17 -126.908470 0.012594 BFGS: 514 16:12:18 -126.908480 0.008455 BFGS: 515 16:12:18 -126.908510 0.007606 BFGS: 516 16:12:19 -126.908530 0.004918 BFGS: 517 16:12:19 -126.908543 0.003113 BFGS: 518 16:12:20 -126.908547 0.001800 BFGS: 519 16:12:20 -126.908548 0.000529 BFGS: 520 16:12:21 -126.908548 0.000296 BFGS: 521 16:12:21 -126.908548 0.000368 BFGS: 522 16:12:22 -126.908548 0.000021 BFGS: 523 16:12:22 -126.908548 0.000013 BFGS: 524 16:12:23 -126.908548 0.000001 BFGS: 525 16:12:23 -126.908548 0.000000 BFGS: 526 16:12:24 -126.908548 0.000000 BFGS: 527 16:12:24 -126.908548 0.000000 BFGS: 528 16:12:25 -126.908548 0.000000 BFGS: 529 16:12:25 -126.908548 0.000000 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