element(s): ['H', 'O', 'Si'] AFLOW prototype label: A6BC2_oP36_19_6a_a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9298', '1.6204308', '2.7654469', '0.043386335', '0.35411576', '0.014480046', '0.070923667', '0.64901647', '0.058915407', '0.447792', '0.51458097', '0.97384602', '0.75482173', '0.24913544', '0.2047219', '0.41963124', '0.32826479', '0.32810503', '0.29726998', '0.13140534', '0.19804245', '0.36100599', '0.44316801', '0.15575091', '0.22833848', '0.4909695', '0.047884466', '0.46146669', '0.28219456', '0.22331125'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'Si', 'Si'] representative atom coordinates = [[0.04338633 0.35411576 0.01448005] [0.07092367 0.64901647 0.05891541] [0.447792 0.51458097 0.97384602] [0.75482173 0.24913544 0.2047219 ] [0.41963124 0.32826479 0.32810503] [0.29726998 0.13140534 0.19804245] [0.36100599 0.44316801 0.15575091] [0.22833848 0.4909695 0.04788447] [0.46146669 0.28219456 0.22331125]] spacegroup = 19 cell = [[4.9298, 0, 0], [0, 7.9884, 0], [0, 0, 13.6331]] ========================================= Step Time Energy fmax BFGS: 0 17:46:12 3.331980 19.602324 BFGS: 1 17:46:13 -19.085300 11.378796 BFGS: 2 17:46:13 -30.871681 6.717088 BFGS: 3 17:46:13 -35.973030 3.619302 BFGS: 4 17:46:14 -38.472046 1.999879 BFGS: 5 17:46:14 -39.210505 0.820086 BFGS: 6 17:46:15 -39.372107 0.655098 BFGS: 7 17:46:16 -39.409322 0.491763 BFGS: 8 17:46:16 -39.448832 0.211501 BFGS: 9 17:46:17 -39.470207 0.206170 BFGS: 10 17:46:18 -39.481359 0.156722 BFGS: 11 17:46:19 -39.491093 0.190632 BFGS: 12 17:46:19 -39.505986 0.266442 BFGS: 13 17:46:20 -39.531557 0.386691 BFGS: 14 17:46:20 -39.565006 0.423978 BFGS: 15 17:46:21 -39.587079 0.241383 BFGS: 16 17:46:21 -39.594849 0.098030 BFGS: 17 17:46:22 -39.599328 0.113384 BFGS: 18 17:46:22 -39.605463 0.226575 BFGS: 19 17:46:22 -39.618039 0.344036 BFGS: 20 17:46:23 -39.636885 0.372256 BFGS: 21 17:46:23 -39.654685 0.259014 BFGS: 22 17:46:23 -39.663559 0.085971 BFGS: 23 17:46:23 -39.665732 0.057339 BFGS: 24 17:46:24 -39.666374 0.052481 BFGS: 25 17:46:25 -39.667324 0.045435 BFGS: 26 17:46:26 -39.668370 0.045552 BFGS: 27 17:46:26 -39.669403 0.048930 BFGS: 28 17:46:27 -39.670285 0.052982 BFGS: 29 17:46:28 -39.671211 0.057201 BFGS: 30 17:46:29 -39.672357 0.061258 BFGS: 31 17:46:31 -39.674105 0.065096 BFGS: 32 17:46:33 -39.677149 0.082690 BFGS: 33 17:46:34 -39.681734 0.118065 BFGS: 34 17:46:35 -39.686148 0.120348 BFGS: 35 17:46:37 -39.690456 0.113830 BFGS: 36 17:46:39 -39.694561 0.113250 BFGS: 37 17:46:41 -39.698514 0.114996 BFGS: 38 17:46:42 -39.702455 0.117828 BFGS: 39 17:46:44 -39.706497 0.120157 BFGS: 40 17:46:46 -39.710696 0.121365 BFGS: 41 17:46:48 -39.715067 0.121585 BFGS: 42 17:46:49 -39.719604 0.121257 BFGS: 43 17:46:50 -39.724294 0.120861 BFGS: 44 17:46:52 -39.729122 0.120788 BFGS: 45 17:46:53 -39.734077 0.123043 BFGS: 46 17:46:54 -39.739149 0.129822 BFGS: 47 17:46:55 -39.744329 0.135309 BFGS: 48 17:46:56 -39.749613 0.139716 BFGS: 49 17:46:57 -39.754993 0.143254 BFGS: 50 17:46:58 -39.760467 0.145932 BFGS: 51 17:46:58 -39.766026 0.147850 BFGS: 52 17:46:59 -39.771666 0.149056 BFGS: 53 17:47:00 -39.777381 0.149602 BFGS: 54 17:47:00 -39.783162 0.149509 BFGS: 55 17:47:01 -39.789001 0.152590 BFGS: 56 17:47:03 -39.794886 0.155597 BFGS: 57 17:47:04 -39.800805 0.158077 BFGS: 58 17:47:06 -39.806743 0.159914 BFGS: 59 17:47:07 -39.812681 0.160984 BFGS: 60 17:47:09 -39.818598 0.161157 BFGS: 61 17:47:10 -39.824469 0.160290 BFGS: 62 17:47:11 -39.830267 0.158222 BFGS: 63 17:47:13 -39.835958 0.154763 BFGS: 64 17:47:13 -39.841505 0.149692 BFGS: 65 17:47:15 -39.846865 0.142734 BFGS: 66 17:47:16 -39.851990 0.133534 BFGS: 67 17:47:17 -39.856826 0.121617 BFGS: 68 17:47:18 -39.861314 0.106291 BFGS: 69 17:47:19 -39.865393 0.086458 BFGS: 70 17:47:20 -39.869015 0.060214 BFGS: 71 17:47:22 -39.872208 0.071828 BFGS: 72 17:47:23 -39.874407 0.076114 BFGS: 73 17:47:24 -39.877717 0.075105 BFGS: 74 17:47:26 -39.881279 0.100228 BFGS: 75 17:47:27 -39.885192 0.123453 BFGS: 76 17:47:28 -39.890736 0.133855 BFGS: 77 17:47:29 -39.901278 0.137172 BFGS: 78 17:47:30 -39.907878 0.136014 BFGS: 79 17:47:32 -39.913631 0.133941 BFGS: 80 17:47:33 -39.919085 0.131341 BFGS: 81 17:47:34 -39.924388 0.128335 BFGS: 82 17:47:35 -39.929596 0.124993 BFGS: 83 17:47:36 -39.934734 0.121370 BFGS: 84 17:47:37 -39.939815 0.117513 BFGS: 85 17:47:38 -39.944844 0.113463 BFGS: 86 17:47:39 -39.949822 0.109251 BFGS: 87 17:47:40 -39.954750 0.104903 BFGS: 88 17:47:40 -39.959626 0.101130 BFGS: 89 17:47:40 -39.964449 0.101825 BFGS: 90 17:47:40 -39.969216 0.102356 BFGS: 91 17:47:40 -39.973926 0.102726 BFGS: 92 17:47:40 -39.978575 0.102935 BFGS: 93 17:47:41 -39.983160 0.102982 BFGS: 94 17:47:41 -39.987679 0.102865 BFGS: 95 17:47:41 -39.992130 0.102579 BFGS: 96 17:47:41 -39.996508 0.102119 BFGS: 97 17:47:41 -40.000812 0.101480 BFGS: 98 17:47:41 -40.005038 0.100654 BFGS: 99 17:47:41 -40.009182 0.099633 BFGS: 100 17:47:41 -40.013243 0.098407 BFGS: 101 17:47:42 -40.017217 0.096965 BFGS: 102 17:47:42 -40.021101 0.095294 BFGS: 103 17:47:43 -40.024893 0.093379 BFGS: 104 17:47:45 -40.028589 0.091203 BFGS: 105 17:47:46 -40.032188 0.088745 BFGS: 106 17:47:47 -40.035688 0.085982 BFGS: 107 17:47:48 -40.039088 0.082884 BFGS: 108 17:47:48 -40.042385 0.079418 BFGS: 109 17:47:49 -40.045582 0.075543 BFGS: 110 17:47:50 -40.048678 0.072812 BFGS: 111 17:47:51 -40.051677 0.070249 BFGS: 112 17:47:52 -40.054584 0.067136 BFGS: 113 17:47:53 -40.057410 0.063363 BFGS: 114 17:47:54 -40.060169 0.061329 BFGS: 115 17:47:55 -40.062889 0.061478 BFGS: 116 17:47:56 -40.065614 0.061268 BFGS: 117 17:47:56 -40.068431 0.060464 BFGS: 118 17:47:57 -40.071544 0.061171 BFGS: 119 17:47:58 -40.074740 0.062472 BFGS: 120 17:48:00 -40.077791 0.057653 BFGS: 121 17:48:01 -40.081132 0.061036 BFGS: 122 17:48:02 -40.083620 0.066951 BFGS: 123 17:48:03 -40.086039 0.067987 BFGS: 124 17:48:04 -40.088850 0.070760 BFGS: 125 17:48:06 -40.093129 0.078574 BFGS: 126 17:48:07 -40.099499 0.080323 BFGS: 127 17:48:08 -40.107397 0.083673 BFGS: 128 17:48:09 -40.112535 0.093113 BFGS: 129 17:48:11 -40.116993 0.099361 BFGS: 130 17:48:12 -40.121129 0.104020 BFGS: 131 17:48:12 -40.125068 0.107807 BFGS: 132 17:48:12 -40.128872 0.111042 BFGS: 133 17:48:12 -40.132575 0.113939 BFGS: 134 17:48:12 -40.136282 0.116586 BFGS: 135 17:48:12 -40.140011 0.119216 BFGS: 136 17:48:12 -40.143691 0.121932 BFGS: 137 17:48:12 -40.147320 0.124314 BFGS: 138 17:48:12 -40.150911 0.126642 BFGS: 139 17:48:12 -40.154473 0.128787 BFGS: 140 17:48:13 -40.158020 0.130796 BFGS: 141 17:48:13 -40.161567 0.132618 BFGS: 142 17:48:13 -40.165134 0.134244 BFGS: 143 17:48:13 -40.168743 0.135630 BFGS: 144 17:48:13 -40.172423 0.136741 BFGS: 145 17:48:13 -40.176212 0.137520 BFGS: 146 17:48:13 -40.180160 0.137898 BFGS: 147 17:48:13 -40.184334 0.137785 BFGS: 148 17:48:13 -40.188829 0.137052 BFGS: 149 17:48:13 -40.193793 0.135514 BFGS: 150 17:48:14 -40.199460 0.132880 BFGS: 151 17:48:14 -40.207179 0.128643 BFGS: 152 17:48:15 -40.219277 0.127926 BFGS: 153 17:48:16 -40.233184 0.168351 BFGS: 154 17:48:17 -40.244195 0.177768 BFGS: 155 17:48:18 -40.255353 0.155230 BFGS: 156 17:48:20 -40.264250 0.126594 BFGS: 157 17:48:21 -40.276416 0.122890 BFGS: 158 17:48:22 -40.291772 0.105614 BFGS: 159 17:48:24 -40.299885 0.120380 BFGS: 160 17:48:25 -40.303499 0.447989 BFGS: 161 17:48:26 -40.304749 0.115229 BFGS: 162 17:48:27 -40.307881 0.105335 BFGS: 163 17:48:28 -40.316403 0.101690 BFGS: 164 17:48:30 -40.322769 0.114501 BFGS: 165 17:48:31 -40.315683 0.514596 BFGS: 166 17:48:33 -40.325932 0.447466 BFGS: 167 17:48:34 -40.326106 0.103626 BFGS: 168 17:48:35 -40.330917 0.106163 BFGS: 169 17:48:37 -40.341501 0.133856 BFGS: 170 17:48:38 -40.351805 0.189611 BFGS: 171 17:48:39 -40.358957 0.401725 BFGS: 172 17:48:41 -40.369104 0.259178 BFGS: 173 17:48:42 -40.378623 0.285032 BFGS: 174 17:48:44 -40.403292 0.284622 BFGS: 175 17:48:46 -40.435598 0.287339 BFGS: 176 17:48:47 -40.476590 0.287164 BFGS: 177 17:48:48 -40.528096 0.288498 BFGS: 178 17:48:50 -40.592697 0.312784 BFGS: 179 17:48:51 -40.682460 0.344445 BFGS: 180 17:48:53 -40.789593 0.383755 BFGS: 181 17:48:55 -40.904204 0.416393 BFGS: 182 17:48:57 -41.073504 0.433881 BFGS: 183 17:48:58 -41.305443 0.578326 BFGS: 184 17:48:59 -41.621462 0.821988 BFGS: 185 17:49:01 -42.021450 1.171575 BFGS: 186 17:49:02 -42.494496 1.623903 BFGS: 187 17:49:03 -43.058787 2.157716 BFGS: 188 17:49:04 -43.714192 2.634654 BFGS: 189 17:49:05 -44.433796 2.908089 BFGS: 190 17:49:06 -45.160486 2.955250 BFGS: 191 17:49:07 -45.833633 2.704807 BFGS: 192 17:49:08 -46.457377 2.270209 BFGS: 193 17:49:09 -46.985092 1.816633 BFGS: 194 17:49:10 -47.436034 1.251291 BFGS: 195 17:49:11 -47.789186 0.992749 BFGS: 196 17:49:12 -48.068147 1.140951 BFGS: 197 17:49:13 -48.294357 1.065182 BFGS: 198 17:49:14 -48.457439 1.013582 BFGS: 199 17:49:15 -48.579833 0.708127 BFGS: 200 17:49:16 -48.681339 0.498456 BFGS: 201 17:49:17 -48.761894 0.421300 BFGS: 202 17:49:19 -48.826936 0.385794 BFGS: 203 17:49:20 -48.882186 0.357559 BFGS: 204 17:49:21 -48.928538 0.387888 BFGS: 205 17:49:23 -48.968773 0.411863 BFGS: 206 17:49:24 -49.004490 0.430182 BFGS: 207 17:49:25 -49.036284 0.441138 BFGS: 208 17:49:26 -49.065026 0.442573 BFGS: 209 17:49:28 -49.091230 0.417648 BFGS: 210 17:49:29 -49.112163 0.223834 BFGS: 211 17:49:30 -49.132586 0.221781 BFGS: 212 17:49:31 -49.149726 0.188402 BFGS: 213 17:49:32 -49.165371 0.169018 BFGS: 214 17:49:33 -49.175522 0.468154 BFGS: 215 17:49:34 -49.180940 0.221598 BFGS: 216 17:49:35 -49.194351 0.164624 BFGS: 217 17:49:36 -49.206709 0.128001 BFGS: 218 17:49:37 -49.215178 0.128892 BFGS: 219 17:49:38 -49.234551 0.112544 BFGS: 220 17:49:38 -49.250115 0.120263 BFGS: 221 17:49:39 -49.264173 0.135939 BFGS: 222 17:49:40 -49.286039 0.135635 BFGS: 223 17:49:41 -49.300296 0.138404 BFGS: 224 17:49:42 -49.312339 0.134725 BFGS: 225 17:49:43 -49.322985 0.128557 BFGS: 226 17:49:44 -49.332481 0.122659 BFGS: 227 17:49:45 -49.340977 0.114949 BFGS: 228 17:49:46 -49.348576 0.105131 BFGS: 229 17:49:47 -49.355364 0.096784 BFGS: 230 17:49:48 -49.361406 0.087355 BFGS: 231 17:49:48 -49.366759 0.078410 BFGS: 232 17:49:49 -49.371469 0.071895 BFGS: 233 17:49:50 -49.375578 0.067876 BFGS: 234 17:49:51 -49.379126 0.064913 BFGS: 235 17:49:52 -49.382160 0.062770 BFGS: 236 17:49:53 -49.384746 0.060494 BFGS: 237 17:49:54 -49.386995 0.057988 BFGS: 238 17:49:55 -49.389136 0.055055 BFGS: 239 17:49:56 -49.391357 0.057873 BFGS: 240 17:49:58 -49.394234 0.058481 BFGS: 241 17:49:59 -49.397590 0.052497 BFGS: 242 17:50:00 -49.399929 0.054567 BFGS: 243 17:50:01 -49.401589 0.054141 BFGS: 244 17:50:02 -49.403185 0.050456 BFGS: 245 17:50:04 -49.404551 0.048838 BFGS: 246 17:50:05 -49.405392 0.048132 BFGS: 247 17:50:06 -49.406017 0.045987 BFGS: 248 17:50:06 -49.406650 0.043727 BFGS: 249 17:50:07 -49.407430 0.042585 BFGS: 250 17:50:08 -49.408207 0.047306 BFGS: 251 17:50:08 -49.408848 0.054230 BFGS: 252 17:50:09 -49.409353 0.059858 BFGS: 253 17:50:09 -49.409911 0.064923 BFGS: 254 17:50:10 -49.410798 0.071906 BFGS: 255 17:50:12 -49.412181 0.081878 BFGS: 256 17:50:13 -49.403238 0.509466 BFGS: 257 17:50:14 -49.414240 0.082882 BFGS: 258 17:50:16 -49.414635 0.405714 BFGS: 259 17:50:16 -49.414442 0.073959 BFGS: 260 17:50:17 -49.415685 0.077468 BFGS: 261 17:50:18 -49.415805 0.075207 BFGS: 262 17:50:19 -49.415885 0.387762 BFGS: 263 17:50:20 -49.415973 0.072187 BFGS: 264 17:50:21 -49.416046 0.071307 BFGS: 265 17:50:22 -49.416443 0.415985 BFGS: 266 17:50:24 -49.416833 0.402175 BFGS: 267 17:50:25 -49.417372 0.064153 BFGS: 268 17:50:27 -49.418318 0.068881 BFGS: 269 17:50:28 -49.418838 0.066876 BFGS: 270 17:50:30 -49.419118 0.065645 BFGS: 271 17:50:32 -49.419260 0.064526 BFGS: 272 17:50:33 -49.419389 0.064567 BFGS: 273 17:50:34 -49.419603 0.065199 BFGS: 274 17:50:34 -49.419992 0.066825 BFGS: 275 17:50:35 -49.420658 0.068848 BFGS: 276 17:50:36 -49.421787 0.070517 BFGS: 277 17:50:37 -49.423740 0.072676 BFGS: 278 17:50:38 -49.426250 0.075012 BFGS: 279 17:50:38 -49.428759 0.073528 BFGS: 280 17:50:39 -49.431232 0.067238 BFGS: 281 17:50:40 -49.431608 0.454057 BFGS: 282 17:50:40 -49.431474 0.052353 BFGS: 283 17:50:41 -49.433130 0.045774 BFGS: 284 17:50:42 -49.433271 0.045279 BFGS: 285 17:50:42 -49.433366 0.045306 BFGS: 286 17:50:43 -49.432853 0.446786 BFGS: 287 17:50:44 -49.433557 0.045469 BFGS: 288 17:50:44 -49.433589 0.399016 BFGS: 289 17:50:45 -49.434054 0.381167 BFGS: 290 17:50:46 -49.434495 0.045547 BFGS: 291 17:50:46 -49.434809 0.048636 BFGS: 292 17:50:47 -49.435119 0.050255 BFGS: 293 17:50:48 -49.435261 0.050180 BFGS: 294 17:50:48 -49.435341 0.049971 BFGS: 295 17:50:49 -49.435449 0.050035 BFGS: 296 17:50:50 -49.435371 0.427517 BFGS: 297 17:50:50 -49.435558 0.412093 BFGS: 298 17:50:51 -49.435475 0.049048 BFGS: 299 17:50:51 -49.435690 0.049786 BFGS: 300 17:50:52 -49.435363 0.444282 BFGS: 301 17:50:53 -49.435708 0.429652 BFGS: 302 17:50:53 -49.435563 0.048300 BFGS: 303 17:50:54 -49.436007 0.049725 BFGS: 304 17:50:54 -49.435452 0.447176 BFGS: 305 17:50:55 -49.435897 0.431270 BFGS: 306 17:50:55 -49.435558 0.048142 BFGS: 307 17:50:56 -49.436182 0.049874 BFGS: 308 17:50:57 -49.435685 0.443361 BFGS: 309 17:50:57 -49.436200 0.419224 BFGS: 310 17:50:58 -49.435512 0.049355 BFGS: 311 17:50:59 -49.436209 0.049995 BFGS: 312 17:51:00 -49.436020 0.433527 BFGS: 313 17:51:01 -49.436457 0.050831 BFGS: 314 17:51:02 -49.436515 0.051092 BFGS: 315 17:51:02 -49.436246 0.422966 BFGS: 316 17:51:03 -49.436490 0.391237 BFGS: 317 17:51:03 -49.436042 0.049589 BFGS: 318 17:51:04 -49.436375 0.050438 BFGS: 319 17:51:05 -49.436549 0.051338 BFGS: 320 17:51:05 -49.436558 0.051495 BFGS: 321 17:51:06 -49.436235 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9835 18:22:36 -49.458158 0.340349 BFGS: 9836 18:22:36 -49.458134 0.045893 BFGS: 9837 18:22:36 -49.458141 0.045980 BFGS: 9838 18:22:36 -49.457502 0.437385 BFGS: 9839 18:22:36 -49.458119 0.389779 BFGS: 9840 18:22:36 -49.457108 0.041295 BFGS: 9841 18:22:36 -49.457811 0.043585 BFGS: 9842 18:22:36 -49.457497 0.437511 BFGS: 9843 18:22:36 -49.458038 0.044994 BFGS: 9844 18:22:36 -49.458120 0.045755 BFGS: 9845 18:22:36 -49.457502 0.437355 BFGS: 9846 18:22:36 -49.458157 0.046234 BFGS: 9847 18:22:36 -49.458074 0.402157 BFGS: 9848 18:22:36 -49.458150 0.366428 BFGS: 9849 18:22:36 -49.457965 0.044312 BFGS: 9850 18:22:36 -49.458049 0.044985 BFGS: 9851 18:22:36 -49.457505 0.437197 BFGS: 9852 18:22:36 -49.458124 0.045772 BFGS: 9853 18:22:36 -49.458158 0.339115 BFGS: 9854 18:22:37 -49.458134 0.045893 BFGS: 9855 18:22:37 -49.458141 0.045980 BFGS: 9856 18:22:37 -49.457503 0.437359 BFGS: 9857 18:22:37 -49.458119 0.389745 BFGS: 9858 18:22:37 -49.457109 0.041301 BFGS: 9859 18:22:37 -49.457811 0.043588 BFGS: 9860 18:22:37 -49.457498 0.437484 BFGS: 9861 18:22:37 -49.458038 0.044995 BFGS: 9862 18:22:37 -49.458120 0.045755 BFGS: 9863 18:22:37 -49.457503 0.437329 BFGS: 9864 18:22:37 -49.458157 0.046233 BFGS: 9865 18:22:37 -49.458074 0.402126 BFGS: 9866 18:22:37 -49.458150 0.366343 BFGS: 9867 18:22:37 -49.457965 0.044317 BFGS: 9868 18:22:37 -49.458049 0.044988 BFGS: 9869 18:22:37 -49.457506 0.437171 BFGS: 9870 18:22:37 -49.458124 0.045774 BFGS: 9871 18:22:37 -49.458158 0.340037 BFGS: 9872 18:22:37 -49.458135 0.045894 BFGS: 9873 18:22:38 -49.458141 0.045980 BFGS: 9874 18:22:38 -49.457504 0.437333 BFGS: 9875 18:22:38 -49.458119 0.389728 BFGS: 9876 18:22:38 -49.457111 0.041307 BFGS: 9877 18:22:38 -49.457812 0.043591 BFGS: 9878 18:22:38 -49.457499 0.437460 BFGS: 9879 18:22:38 -49.458039 0.044996 BFGS: 9880 18:22:38 -49.458120 0.045755 BFGS: 9881 18:22:39 -49.457504 0.437305 BFGS: 9882 18:22:39 -49.458157 0.046233 BFGS: 9883 18:22:39 -49.458074 0.402094 BFGS: 9884 18:22:39 -49.458150 0.366247 BFGS: 9885 18:22:39 -49.457966 0.044322 BFGS: 9886 18:22:39 -49.458050 0.044991 BFGS: 9887 18:22:39 -49.457506 0.437147 BFGS: 9888 18:22:39 -49.458124 0.045775 BFGS: 9889 18:22:39 -49.458157 0.341137 BFGS: 9890 18:22:39 -49.458135 0.045894 BFGS: 9891 18:22:39 -49.458142 0.045981 BFGS: 9892 18:22:39 -49.457504 0.437309 BFGS: 9893 18:22:39 -49.458119 0.389716 BFGS: 9894 18:22:39 -49.457112 0.041312 BFGS: 9895 18:22:39 -49.457812 0.043594 BFGS: 9896 18:22:39 -49.457500 0.437436 BFGS: 9897 18:22:39 -49.458039 0.044998 BFGS: 9898 18:22:39 -49.458120 0.045755 BFGS: 9899 18:22:39 -49.457505 0.437281 BFGS: 9900 18:22:39 -49.458157 0.046233 BFGS: 9901 18:22:39 -49.458074 0.402063 BFGS: 9902 18:22:40 -49.458150 0.366146 BFGS: 9903 18:22:40 -49.457967 0.044328 BFGS: 9904 18:22:40 -49.458050 0.044995 BFGS: 9905 18:22:40 -49.457507 0.437124 BFGS: 9906 18:22:40 -49.458124 0.045776 BFGS: 9907 18:22:40 -49.458157 0.342245 BFGS: 9908 18:22:40 -49.458135 0.045895 BFGS: 9909 18:22:40 -49.458142 0.045981 BFGS: 9910 18:22:40 -49.457505 0.437285 BFGS: 9911 18:22:40 -49.458119 0.389708 BFGS: 9912 18:22:40 -49.457113 0.041318 BFGS: 9913 18:22:40 -49.457813 0.043597 BFGS: 9914 18:22:40 -49.457501 0.437412 BFGS: 9915 18:22:40 -49.458039 0.044999 BFGS: 9916 18:22:40 -49.458120 0.045755 BFGS: 9917 18:22:40 -49.457506 0.437256 BFGS: 9918 18:22:40 -49.458157 0.046232 BFGS: 9919 18:22:40 -49.458074 0.402030 BFGS: 9920 18:22:40 -49.458150 0.366039 BFGS: 9921 18:22:40 -49.457968 0.044334 BFGS: 9922 18:22:40 -49.458050 0.044998 BFGS: 9923 18:22:40 -49.457508 0.437101 BFGS: 9924 18:22:41 -49.458125 0.045778 BFGS: 9925 18:22:41 -49.458157 0.343411 BFGS: 9926 18:22:41 -49.458135 0.045896 BFGS: 9927 18:22:41 -49.458142 0.045981 BFGS: 9928 18:22:41 -49.457506 0.437259 BFGS: 9929 18:22:41 -49.458119 0.389702 BFGS: 9930 18:22:41 -49.457114 0.041324 BFGS: 9931 18:22:41 -49.457813 0.043600 BFGS: 9932 18:22:41 -49.457502 0.437388 BFGS: 9933 18:22:41 -49.458039 0.045000 BFGS: 9934 18:22:41 -49.458120 0.045755 BFGS: 9935 18:22:41 -49.457507 0.437233 BFGS: 9936 18:22:41 -49.458157 0.046232 BFGS: 9937 18:22:42 -49.458074 0.401999 BFGS: 9938 18:22:42 -49.458150 0.365935 BFGS: 9939 18:22:42 -49.457968 0.044340 BFGS: 9940 18:22:42 -49.458051 0.045001 BFGS: 9941 18:22:42 -49.457509 0.437077 BFGS: 9942 18:22:42 -49.458125 0.045779 BFGS: 9943 18:22:42 -49.458157 0.344397 BFGS: 9944 18:22:42 -49.458135 0.045896 BFGS: 9945 18:22:42 -49.458142 0.045982 BFGS: 9946 18:22:42 -49.457507 0.437237 BFGS: 9947 18:22:42 -49.458119 0.389704 BFGS: 9948 18:22:43 -49.457115 0.041329 BFGS: 9949 18:22:43 -49.457813 0.043603 BFGS: 9950 18:22:43 -49.457502 0.437364 BFGS: 9951 18:22:43 -49.458039 0.045001 BFGS: 9952 18:22:43 -49.458120 0.045756 BFGS: 9953 18:22:43 -49.457507 0.437209 BFGS: 9954 18:22:44 -49.458157 0.046231 BFGS: 9955 18:22:44 -49.458075 0.401966 BFGS: 9956 18:22:44 -49.458150 0.365811 BFGS: 9957 18:22:44 -49.457969 0.044346 BFGS: 9958 18:22:44 -49.458051 0.045005 BFGS: 9959 18:22:44 -49.457510 0.437054 BFGS: 9960 18:22:44 -49.458125 0.045780 BFGS: 9961 18:22:44 -49.458157 0.345585 BFGS: 9962 18:22:44 -49.458135 0.045897 BFGS: 9963 18:22:45 -49.458142 0.045982 BFGS: 9964 18:22:45 -49.457508 0.437211 BFGS: 9965 18:22:45 -49.458119 0.389708 BFGS: 9966 18:22:45 -49.457117 0.041334 BFGS: 9967 18:22:45 -49.457814 0.043605 BFGS: 9968 18:22:45 -49.457503 0.437341 BFGS: 9969 18:22:45 -49.458039 0.045002 BFGS: 9970 18:22:45 -49.458120 0.045756 BFGS: 9971 18:22:45 -49.457508 0.437185 BFGS: 9972 18:22:45 -49.458157 0.046231 BFGS: 9973 18:22:45 -49.458075 0.401932 BFGS: 9974 18:22:45 -49.458150 0.365683 BFGS: 9975 18:22:45 -49.457970 0.044353 BFGS: 9976 18:22:46 -49.458052 0.045009 BFGS: 9977 18:22:46 -49.457510 0.437032 BFGS: 9978 18:22:46 -49.458125 0.045782 BFGS: 9979 18:22:46 -49.458157 0.346754 BFGS: 9980 18:22:46 -49.458135 0.045898 BFGS: 9981 18:22:46 -49.458142 0.045983 BFGS: 9982 18:22:46 -49.457508 0.437188 BFGS: 9983 18:22:46 -49.458119 0.389723 BFGS: 9984 18:22:46 -49.457117 0.041338 BFGS: 9985 18:22:46 -49.457814 0.043608 BFGS: 9986 18:22:46 -49.457504 0.437317 BFGS: 9987 18:22:46 -49.458039 0.045002 BFGS: 9988 18:22:46 -49.458120 0.045756 BFGS: 9989 18:22:47 -49.457509 0.437161 BFGS: 9990 18:22:47 -49.458157 0.046230 BFGS: 9991 18:22:47 -49.458075 0.401896 BFGS: 9992 18:22:47 -49.458150 0.365539 BFGS: 9993 18:22:47 -49.457971 0.044360 BFGS: 9994 18:22:47 -49.458052 0.045013 BFGS: 9995 18:22:47 -49.457511 0.437009 BFGS: 9996 18:22:47 -49.458125 0.045784 BFGS: 9997 18:22:47 -49.458156 0.348010 BFGS: 9998 18:22:47 -49.458135 0.045899 BFGS: 9999 18:22:47 -49.458142 0.045983 BFGS: 10000 18:22:47 -49.457509 0.437166 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.43554459415047714 eV/Angstrom Maximum stress component: 0.00731805508442297 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.85580991 0.36900691 0.97954205] [0.64419009 0.63099309 0.47954205] [0.14419009 0.86900691 0.52045795] [0.35580991 0.13099309 0.02045795] [0.00678151 0.71620351 0.08578419] [0.49321849 0.28379649 0.58578419] [0.99321849 0.21620351 0.41421581] [0.50678151 0.78379649 0.91421581] [0.48522415 0.49452078 0.98631683] [0.01477585 0.50547922 0.48631683] [0.51477585 0.99452078 0.51368317] [0.98522415 0.00547922 0.01368317] [0.75302556 0.18990299 0.16218457] [0.74697444 0.81009701 0.66218457] [0.24697444 0.68990299 0.33781543] [0.25302556 0.31009701 0.83781543] [0.57928941 0.36302383 0.35804802] [0.92071059 0.63697617 0.85804802] [0.42071059 0.86302383 0.14195198] [0.07928941 0.13697617 0.64195198] [0.96436252 0.93468073 0.26309859] [0.53563748 0.06531927 0.76309859] [0.03563748 0.43468073 0.23690141] [0.46436252 0.56531927 0.73690141] [0.18033281 0.37159537 0.17892373] [0.31966719 0.62840463 0.67892373] [0.81966719 0.87159537 0.32107627] [0.68033281 0.12840463 0.82107627] [0.133302 0.48790318 0.05799075] [0.366698 0.51209682 0.55799075] [0.866698 0.98790318 0.44200925] [0.633302 0.01209682 0.94200925] [0.4340702 0.2329237 0.24754089] [0.0659298 0.7670763 0.74754089] [0.5659298 0.7329237 0.25245911] [0.9340702 0.2670763 0.75245911]] cellpar = Cell([4.294943584972888, 7.1038505430627685, 12.076847383963182]) forces = [[ 4.34757921e-01 -2.37890806e-01 -1.55717389e-02] [-4.34757921e-01 2.37890806e-01 -1.55717389e-02] [-4.34757921e-01 -2.37890806e-01 1.55717389e-02] [ 4.34757921e-01 2.37890806e-01 1.55717389e-02] [ 2.03151962e-04 -5.04440841e-04 -4.17189117e-04] [-2.03151962e-04 5.04440841e-04 -4.17189117e-04] [-2.03151962e-04 -5.04440841e-04 4.17189117e-04] [ 2.03151962e-04 5.04440841e-04 4.17189117e-04] [-4.35544594e-01 2.42787476e-01 2.55656898e-02] [ 4.35544594e-01 -2.42787476e-01 2.55656898e-02] [ 4.35544594e-01 2.42787476e-01 -2.55656898e-02] [-4.35544594e-01 -2.42787476e-01 -2.55656898e-02] [ 6.75864446e-04 -7.39344678e-04 -6.45846754e-04] [-6.75864446e-04 7.39344678e-04 -6.45846754e-04] [-6.75864446e-04 -7.39344678e-04 6.45846754e-04] [ 6.75864446e-04 7.39344678e-04 6.45846754e-04] [-7.21633203e-04 -6.63471549e-04 -6.41615002e-04] [ 7.21633203e-04 6.63471549e-04 -6.41615002e-04] [ 7.21633203e-04 -6.63471549e-04 6.41615002e-04] [-7.21633203e-04 6.63471549e-04 6.41615002e-04] [ 5.47319714e-04 9.80339848e-05 3.58747396e-04] [-5.47319714e-04 -9.80339848e-05 3.58747396e-04] [-5.47319714e-04 9.80339848e-05 -3.58747396e-04] [ 5.47319714e-04 -9.80339848e-05 -3.58747396e-04] [-2.78302662e-04 6.06821470e-04 1.36599617e-03] [ 2.78302662e-04 -6.06821470e-04 1.36599617e-03] [ 2.78302662e-04 6.06821470e-04 -1.36599617e-03] [-2.78302662e-04 -6.06821470e-04 -1.36599617e-03] [ 1.57319903e-04 -4.28971777e-03 -1.07661896e-02] [-1.57319903e-04 4.28971777e-03 -1.07661896e-02] [-1.57319903e-04 -4.28971777e-03 1.07661896e-02] [ 1.57319903e-04 4.28971777e-03 1.07661896e-02] [-3.68100458e-04 2.24900384e-04 1.31055404e-03] [ 3.68100458e-04 -2.24900384e-04 1.31055404e-03] [ 3.68100458e-04 2.24900384e-04 -1.31055404e-03] [-3.68100458e-04 -2.24900384e-04 -1.31055404e-03]] stress = [-0.00731806 -0.00220269 0.00014074 0. 0. 0. ] energy per atom = -1.3460294795212802 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0