element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_166_def_h Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.17719566 0. 0. ] [0.54042428 0.45957572 0.26582439]] spacegroup = 166 cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]] ========================================= Step Time Energy fmax BFGS: 0 11:49:24 -191.030323 61.804254 BFGS: 1 11:49:25 -233.041974 30.101280 BFGS: 2 11:49:25 -241.727174 24.872938 BFGS: 3 11:49:25 -248.706492 21.083237 BFGS: 4 11:49:25 -254.680758 19.925884 BFGS: 5 11:49:25 -260.654679 18.919900 BFGS: 6 11:49:25 -266.925283 17.908186 BFGS: 7 11:49:26 -273.592565 16.845112 BFGS: 8 11:49:26 -280.706524 15.702115 BFGS: 9 11:49:26 -288.310774 14.453327 BFGS: 10 11:49:26 -296.430671 13.067217 BFGS: 11 11:49:26 -304.989307 11.929234 BFGS: 12 11:49:26 -313.059392 11.277252 BFGS: 13 11:49:26 -320.613625 10.625021 BFGS: 14 11:49:26 -327.635569 9.961462 BFGS: 15 11:49:26 -334.127615 9.293448 BFGS: 16 11:49:26 -340.114269 8.640448 BFGS: 17 11:49:27 -345.643934 8.030646 BFGS: 18 11:49:27 -350.789389 7.497410 BFGS: 19 11:49:27 -355.646639 7.074985 BFGS: 20 11:49:27 -360.334548 6.792606 BFGS: 21 11:49:27 -364.980606 6.670565 BFGS: 22 11:49:27 -369.705244 6.681494 BFGS: 23 11:49:27 -374.738918 6.693601 BFGS: 24 11:49:27 -380.272312 6.792859 BFGS: 25 11:49:27 -386.441077 7.610231 BFGS: 26 11:49:28 -393.275896 8.338008 BFGS: 27 11:49:28 -400.598923 8.906500 BFGS: 28 11:49:29 -407.815544 9.185393 BFGS: 29 11:49:29 -413.743803 8.916400 BFGS: 30 11:49:30 -416.460410 7.637564 BFGS: 31 11:49:30 -418.957400 7.945301 BFGS: 32 11:49:31 -421.644393 7.732859 BFGS: 33 11:49:31 -423.157309 7.300115 BFGS: 34 11:49:32 -423.837927 6.790656 BFGS: 35 11:49:32 -424.190358 6.382411 BFGS: 36 11:49:32 -424.560717 6.127535 BFGS: 37 11:49:33 -424.980626 5.956661 BFGS: 38 11:49:33 -425.435545 5.830999 BFGS: 39 11:49:33 -425.914461 5.732374 BFGS: 40 11:49:34 -426.410793 5.660242 BFGS: 41 11:49:34 -426.919315 5.591276 BFGS: 42 11:49:35 -427.437171 5.531700 BFGS: 43 11:49:35 -427.962218 5.479274 BFGS: 44 11:49:35 -428.492709 5.432460 BFGS: 45 11:49:36 -429.027195 5.390095 BFGS: 46 11:49:36 -429.564423 5.351250 BFGS: 47 11:49:36 -430.103277 5.315158 BFGS: 48 11:49:37 -430.642747 5.281168 BFGS: 49 11:49:37 -431.181908 5.293038 BFGS: 50 11:49:37 -431.719912 5.307951 BFGS: 51 11:49:37 -432.255983 5.318287 BFGS: 52 11:49:38 -432.789410 5.324780 BFGS: 53 11:49:38 -433.319549 5.328087 BFGS: 54 11:49:39 -433.845814 5.328800 BFGS: 55 11:49:39 -434.367677 5.327459 BFGS: 56 11:49:40 -434.884662 5.324554 BFGS: 57 11:49:40 -435.396345 5.320536 BFGS: 58 11:49:41 -435.902350 5.315821 BFGS: 59 11:49:41 -436.402343 5.310795 BFGS: 60 11:49:41 -436.896033 5.305822 BFGS: 61 11:49:42 -437.383170 5.301242 BFGS: 62 11:49:42 -437.863543 5.297378 BFGS: 63 11:49:43 -438.336976 5.294534 BFGS: 64 11:49:43 -438.803334 5.293001 BFGS: 65 11:49:43 -439.262513 5.293054 BFGS: 66 11:49:44 -439.714448 5.294950 BFGS: 67 11:49:44 -440.159109 5.298935 BFGS: 68 11:49:45 -440.596669 5.307982 BFGS: 69 11:49:45 -441.027478 5.316405 BFGS: 70 11:49:46 -441.451073 5.327807 BFGS: 71 11:49:47 -441.867612 5.342087 BFGS: 72 11:49:48 -442.277242 5.359385 BFGS: 73 11:49:48 -442.680149 5.379819 BFGS: 74 11:49:49 -443.076553 5.403474 BFGS: 75 11:49:49 -443.466711 5.430411 BFGS: 76 11:49:50 -443.851206 5.459050 BFGS: 77 11:49:50 -444.229933 5.492533 BFGS: 78 11:49:51 -444.603374 5.529298 BFGS: 79 11:49:51 -444.971923 5.569276 BFGS: 80 11:49:51 -445.336005 5.612364 BFGS: 81 11:49:52 -445.696072 5.658429 BFGS: 82 11:49:52 -446.052604 5.707305 BFGS: 83 11:49:53 -446.406104 5.758797 BFGS: 84 11:49:53 -446.757096 5.812679 BFGS: 85 11:49:54 -447.106119 5.868695 BFGS: 86 11:49:54 -447.453725 5.926563 BFGS: 87 11:49:54 -447.800474 5.985977 BFGS: 88 11:49:55 -448.146972 6.044930 BFGS: 89 11:49:55 -448.493698 6.106417 BFGS: 90 11:49:55 -448.841231 6.168393 BFGS: 91 11:49:56 -449.190113 6.230448 BFGS: 92 11:49:56 -449.540865 6.292159 BFGS: 93 11:49:56 -449.893984 6.353078 BFGS: 94 11:49:57 -450.249937 6.412736 BFGS: 95 11:49:57 -450.609155 6.470637 BFGS: 96 11:49:58 -450.972030 6.526264 BFGS: 97 11:49:58 -451.338909 6.579070 BFGS: 98 11:49:58 -451.710088 6.628478 BFGS: 99 11:49:59 -452.085943 6.672572 BFGS: 100 11:49:59 -452.465701 6.713301 BFGS: 101 11:49:59 -452.850499 6.748961 BFGS: 102 11:50:00 -453.240214 6.778581 BFGS: 103 11:50:00 -453.634858 6.801406 BFGS: 104 11:50:00 -454.034351 6.816601 BFGS: 105 11:50:01 -454.438539 6.823268 BFGS: 106 11:50:01 -454.847185 6.820437 BFGS: 107 11:50:01 -455.259965 6.807059 BFGS: 108 11:50:01 -455.676455 6.781993 BFGS: 109 11:50:02 -456.096132 6.743993 BFGS: 110 11:50:02 -456.518405 6.693788 BFGS: 111 11:50:02 -456.942482 6.625606 BFGS: 112 11:50:03 -457.367438 6.539979 BFGS: 113 11:50:03 -457.792206 6.435040 BFGS: 114 11:50:04 -458.215553 6.308705 BFGS: 115 11:50:04 -458.636052 6.158608 BFGS: 116 11:50:04 -459.052059 5.982032 BFGS: 117 11:50:04 -459.461678 5.775804 BFGS: 118 11:50:05 -459.862722 5.536153 BFGS: 119 11:50:05 -460.252651 5.258487 BFGS: 120 11:50:05 -460.628492 4.937038 BFGS: 121 11:50:05 -460.986710 4.564267 BFGS: 122 11:50:05 -461.322999 4.129771 BFGS: 123 11:50:05 -461.632850 3.618061 BFGS: 124 11:50:05 -461.905710 3.007534 BFGS: 125 11:50:06 -462.133007 2.245410 BFGS: 126 11:50:06 -462.288166 1.210091 BFGS: 127 11:50:07 -462.338662 0.961019 BFGS: 128 11:50:08 -462.440340 0.590255 BFGS: 129 11:50:08 -462.510596 0.483762 BFGS: 130 11:50:08 -462.560255 0.369431 BFGS: 131 11:50:08 -462.593334 0.258500 BFGS: 132 11:50:09 -462.612529 0.308786 BFGS: 133 11:50:09 -462.619910 0.406510 BFGS: 134 11:50:09 -462.622334 0.421446 BFGS: 135 11:50:09 -462.632649 0.444323 BFGS: 136 11:50:10 -462.643248 0.433671 BFGS: 137 11:50:10 -462.654674 0.514310 BFGS: 138 11:50:10 -462.667136 0.645265 BFGS: 139 11:50:11 -462.680416 0.748812 BFGS: 140 11:50:11 -462.694322 0.835995 BFGS: 141 11:50:11 -462.708704 0.913271 BFGS: 142 11:50:12 -462.723425 0.984682 BFGS: 143 11:50:12 -462.738340 1.053174 BFGS: 144 11:50:13 -462.753165 1.122446 BFGS: 145 11:50:13 -462.768037 1.191005 BFGS: 146 11:50:14 -462.783003 1.258730 BFGS: 147 11:50:14 -462.798099 1.325550 BFGS: 148 11:50:14 -462.813353 1.391395 BFGS: 149 11:50:15 -462.828792 1.456206 BFGS: 150 11:50:15 -462.844443 1.519928 BFGS: 151 11:50:15 -462.860332 1.582510 BFGS: 152 11:50:16 -462.876485 1.643902 BFGS: 153 11:50:16 -462.892928 1.704062 BFGS: 154 11:50:16 -462.909687 1.762947 BFGS: 155 11:50:16 -462.926788 1.820516 BFGS: 156 11:50:17 -462.944314 1.875338 BFGS: 157 11:50:17 -462.962468 1.930719 BFGS: 158 11:50:17 -462.981065 1.984360 BFGS: 159 11:50:18 -463.000206 2.036660 BFGS: 160 11:50:18 -463.019742 2.087055 BFGS: 161 11:50:18 -463.039742 2.135805 BFGS: 162 11:50:19 -463.060242 2.183021 BFGS: 163 11:50:19 -463.081265 2.228733 BFGS: 164 11:50:19 -463.102833 2.272950 BFGS: 165 11:50:20 -463.124964 2.315672 BFGS: 166 11:50:20 -463.147674 2.356902 BFGS: 167 11:50:20 -463.170979 2.396644 BFGS: 168 11:50:21 -463.194893 2.434905 BFGS: 169 11:50:21 -463.219430 2.471695 BFGS: 170 11:50:22 -463.244627 2.509016 BFGS: 171 11:50:22 -463.270687 2.541196 BFGS: 172 11:50:23 -463.297783 2.575584 BFGS: 173 11:50:23 -463.326003 2.607741 BFGS: 174 11:50:24 -463.354912 2.636944 BFGS: 175 11:50:24 -463.384510 2.664247 BFGS: 176 11:50:25 -463.414796 2.690070 BFGS: 177 11:50:25 -463.445771 2.714558 BFGS: 178 11:50:25 -463.477438 2.737773 BFGS: 179 11:50:26 -463.509800 2.759753 BFGS: 180 11:50:26 -463.542858 2.780525 BFGS: 181 11:50:27 -463.576614 2.800116 BFGS: 182 11:50:27 -463.611068 2.818550 BFGS: 183 11:50:29 -463.646222 2.835852 BFGS: 184 11:50:29 -463.682076 2.852048 BFGS: 185 11:50:30 -463.718629 2.867160 BFGS: 186 11:50:30 -463.756011 2.879245 BFGS: 187 11:50:30 -463.794191 2.894537 BFGS: 188 11:50:31 -463.833204 2.907018 BFGS: 189 11:50:31 -463.872954 2.917906 BFGS: 190 11:50:31 -463.913548 2.928275 BFGS: 191 11:50:32 -463.955386 2.935264 BFGS: 192 11:50:32 -463.997635 2.941456 BFGS: 193 11:50:33 -464.040681 2.946673 BFGS: 194 11:50:33 -464.084481 2.954969 BFGS: 195 11:50:34 -464.129218 2.960532 BFGS: 196 11:50:34 -464.174690 2.964446 BFGS: 197 11:50:34 -464.220848 2.967439 BFGS: 198 11:50:35 -464.267675 2.969629 BFGS: 199 11:50:35 -464.315164 2.971069 BFGS: 200 11:50:36 -464.363314 2.971784 BFGS: 201 11:50:37 -464.412119 2.971791 BFGS: 202 11:50:38 -464.461577 2.971110 BFGS: 203 11:50:38 -464.511685 2.969758 BFGS: 204 11:50:39 -464.562441 2.967749 BFGS: 205 11:50:40 -464.613840 2.965102 BFGS: 206 11:50:40 -464.665881 2.961831 BFGS: 207 11:50:41 -464.718560 2.957952 BFGS: 208 11:50:41 -464.771876 2.953481 BFGS: 209 11:50:42 -464.825824 2.948431 BFGS: 210 11:50:42 -464.880402 2.942818 BFGS: 211 11:50:43 -464.935609 2.936656 BFGS: 212 11:50:43 -464.991441 2.929957 BFGS: 213 11:50:43 -465.047895 2.922737 BFGS: 214 11:50:44 -465.104970 2.915007 BFGS: 215 11:50:44 -465.162663 2.906781 BFGS: 216 11:50:44 -465.220972 2.898072 BFGS: 217 11:50:44 -465.279895 2.888892 BFGS: 218 11:50:45 -465.339429 2.879253 BFGS: 219 11:50:45 -465.399574 2.869166 BFGS: 220 11:50:45 -465.460326 2.858644 BFGS: 221 11:50:46 -465.521685 2.847698 BFGS: 222 11:50:47 -465.583648 2.836338 BFGS: 223 11:50:47 -465.646213 2.824576 BFGS: 224 11:50:47 -465.709782 2.812422 BFGS: 225 11:50:48 -465.774221 2.802536 BFGS: 226 11:50:48 -465.839710 2.789918 BFGS: 227 11:50:49 -465.905887 2.776146 BFGS: 228 11:50:49 -465.972683 2.761943 BFGS: 229 11:50:50 -466.040081 2.747381 BFGS: 230 11:50:50 -466.108077 2.732494 BFGS: 231 11:50:51 -466.176671 2.717295 BFGS: 232 11:50:51 -466.245861 2.701791 BFGS: 233 11:50:51 -466.315648 2.685993 BFGS: 234 11:50:52 -466.386030 2.669908 BFGS: 235 11:50:52 -466.457008 2.653545 BFGS: 236 11:50:53 -466.528581 2.636912 BFGS: 237 11:50:53 -466.600749 2.620017 BFGS: 238 11:50:54 -466.673512 2.602867 BFGS: 239 11:50:54 -466.746871 2.585471 BFGS: 240 11:50:55 -466.820825 2.567837 BFGS: 241 11:50:55 -466.895376 2.549971 BFGS: 242 11:50:56 -466.970523 2.531881 BFGS: 243 11:50:56 -467.046267 2.513574 BFGS: 244 11:50:57 -467.122608 2.495057 BFGS: 245 11:50:57 -467.199549 2.476338 BFGS: 246 11:50:57 -467.277088 2.457423 BFGS: 247 11:50:57 -467.355228 2.438319 BFGS: 248 11:50:57 -467.433969 2.419032 BFGS: 249 11:50:57 -467.513315 2.405506 BFGS: 250 11:50:57 -467.593479 2.389858 BFGS: 251 11:50:57 -467.674578 2.369957 BFGS: 252 11:50:58 -467.756344 2.349897 BFGS: 253 11:50:58 -467.838724 2.329519 BFGS: 254 11:50:58 -467.921715 2.309004 BFGS: 255 11:50:58 -468.005317 2.288342 BFGS: 256 11:50:59 -468.089531 2.267550 BFGS: 257 11:51:00 -468.174361 2.246632 BFGS: 258 11:51:00 -468.259808 2.225596 BFGS: 259 11:51:00 -468.345875 2.204446 BFGS: 260 11:51:01 -468.432564 2.183188 BFGS: 261 11:51:01 -468.519877 2.161828 BFGS: 262 11:51:02 -468.607817 2.140371 BFGS: 263 11:51:02 -468.696771 2.118822 BFGS: 264 11:51:02 -468.786437 2.101570 BFGS: 265 11:51:03 -468.877265 2.079672 BFGS: 266 11:51:03 -468.968823 2.057659 BFGS: 267 11:51:04 -469.061039 2.035427 BFGS: 268 11:51:04 -469.153906 2.013158 BFGS: 269 11:51:04 -469.247425 1.990827 BFGS: 270 11:51:05 -469.341599 1.968447 BFGS: 271 11:51:05 -469.436430 1.946018 BFGS: 272 11:51:05 -469.531923 1.923546 BFGS: 273 11:51:06 -469.628079 1.901035 BFGS: 274 11:51:06 -469.724904 1.878487 BFGS: 275 11:51:07 -469.822400 1.855908 BFGS: 276 11:51:07 -469.920571 1.833301 BFGS: 277 11:51:07 -470.019421 1.810671 BFGS: 278 11:51:08 -470.118954 1.788021 BFGS: 279 11:51:08 -470.219174 1.765355 BFGS: 280 11:51:09 -470.320084 1.742678 BFGS: 281 11:51:09 -470.421690 1.719992 BFGS: 282 11:51:09 -470.523995 1.697302 BFGS: 283 11:51:10 -470.627003 1.674612 BFGS: 284 11:51:10 -470.730719 1.679781 BFGS: 285 11:51:11 -470.835147 1.695986 BFGS: 286 11:51:11 -470.940292 1.712275 BFGS: 287 11:51:11 -471.046159 1.728650 BFGS: 288 11:51:12 -471.152751 1.745110 BFGS: 289 11:51:12 -471.260074 1.761657 BFGS: 290 11:51:13 -471.368133 1.778292 BFGS: 291 11:51:13 -471.476933 1.795014 BFGS: 292 11:51:13 -471.586477 1.811824 BFGS: 293 11:51:13 -471.696773 1.828724 BFGS: 294 11:51:14 -471.807824 1.845714 BFGS: 295 11:51:14 -471.919636 1.862795 BFGS: 296 11:51:14 -472.032214 1.879968 BFGS: 297 11:51:15 -472.145564 1.897233 BFGS: 298 11:51:15 -472.259690 1.914591 BFGS: 299 11:51:16 -472.374653 1.939349 BFGS: 300 11:51:16 -472.489283 1.953737 BFGS: 301 11:51:16 -472.605821 1.971212 BFGS: 302 11:51:16 -472.723260 1.988989 BFGS: 303 11:51:17 -472.841706 2.020653 BFGS: 304 11:51:17 -472.960003 2.035221 BFGS: 305 11:51:17 -473.080412 2.053233 BFGS: 306 11:51:18 -473.201660 2.071397 BFGS: 307 11:51:19 -473.323769 2.089695 BFGS: 308 11:51:19 -473.446710 2.108074 BFGS: 309 11:51:19 -473.570499 2.126556 BFGS: 310 11:51:19 -473.695137 2.145138 BFGS: 311 11:51:19 -473.820632 2.163823 BFGS: 312 11:51:20 -473.946988 2.182612 BFGS: 313 11:51:20 -474.074213 2.201508 BFGS: 314 11:51:21 -474.202312 2.220511 BFGS: 315 11:51:21 -474.331293 2.239623 BFGS: 316 11:51:22 -474.461162 2.258845 BFGS: 317 11:51:22 -474.591925 2.278177 BFGS: 318 11:51:22 -474.723589 2.297622 BFGS: 319 11:51:23 -474.856162 2.317180 BFGS: 320 11:51:23 -474.989650 2.336852 BFGS: 321 11:51:23 -475.124059 2.356639 BFGS: 322 11:51:23 -475.259398 2.376543 BFGS: 323 11:51:24 -475.395674 2.396564 BFGS: 324 11:51:24 -475.532893 2.416705 BFGS: 325 11:51:24 -475.671062 2.436965 BFGS: 326 11:51:24 -475.810190 2.457346 BFGS: 327 11:51:25 -475.950284 2.477849 BFGS: 328 11:51:25 -476.091350 2.498476 BFGS: 329 11:51:26 -476.233397 2.519228 BFGS: 330 11:51:26 -476.376432 2.540105 BFGS: 331 11:51:27 -476.520463 2.561110 BFGS: 332 11:51:27 -476.665497 2.582242 BFGS: 333 11:51:28 -476.811543 2.603505 BFGS: 334 11:51:28 -476.958608 2.624898 BFGS: 335 11:51:29 -477.106700 2.646424 BFGS: 336 11:51:29 -477.255827 2.668082 BFGS: 337 11:51:29 -477.405998 2.689876 BFGS: 338 11:51:30 -477.557219 2.711806 BFGS: 339 11:51:30 -477.709501 2.733873 BFGS: 340 11:51:31 -477.862850 2.756078 BFGS: 341 11:51:31 -478.017275 2.778424 BFGS: 342 11:51:31 -478.172784 2.800912 BFGS: 343 11:51:32 -478.329386 2.823542 BFGS: 344 11:51:32 -478.487090 2.846316 BFGS: 345 11:51:32 -478.646113 2.888195 BFGS: 346 11:51:32 -478.806259 2.909878 BFGS: 347 11:51:32 -478.968171 2.933162 BFGS: 348 11:51:33 -479.131330 2.956702 BFGS: 349 11:51:33 -479.295604 2.980333 BFGS: 350 11:51:34 -479.461062 3.004135 BFGS: 351 11:51:34 -479.627682 3.028077 BFGS: 352 11:51:34 -479.795486 3.052178 BFGS: 353 11:51:34 -479.964477 3.076432 BFGS: 354 11:51:34 -480.134664 3.100846 BFGS: 355 11:51:35 -480.306058 3.125419 BFGS: 356 11:51:35 -480.478666 3.150155 BFGS: 357 11:51:36 -480.652499 3.175055 BFGS: 358 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11:53:44 -676.289458 0.668566 BFGS: 704 11:53:44 -676.376589 0.193069 BFGS: 705 11:53:45 -676.460758 0.220261 BFGS: 706 11:53:45 -676.600185 0.271837 BFGS: 707 11:53:45 -676.835565 0.399893 BFGS: 708 11:53:46 -677.207454 0.551960 BFGS: 709 11:53:46 -677.748299 0.738467 BFGS: 710 11:53:46 -678.490255 0.954651 BFGS: 711 11:53:47 -679.459325 1.194305 BFGS: 712 11:53:47 -680.677374 1.452075 BFGS: 713 11:53:47 -682.161482 1.724233 BFGS: 714 11:53:47 -683.925323 2.005043 BFGS: 715 11:53:47 -685.979943 2.291910 BFGS: 716 11:53:47 -688.331175 2.576590 BFGS: 717 11:53:47 -690.984135 2.862332 BFGS: 718 11:53:48 -693.940892 3.230452 BFGS: 719 11:53:48 -697.197495 3.704901 BFGS: 720 11:53:49 -700.752267 4.211540 BFGS: 721 11:53:49 -704.509612 4.729402 BFGS: 722 11:53:50 -708.346540 5.238393 BFGS: 723 11:53:50 -712.240891 5.735285 BFGS: 724 11:53:50 -716.176026 6.225555 BFGS: 725 11:53:51 -720.185411 6.700924 BFGS: 726 11:53:51 -724.164787 7.150005 BFGS: 727 11:53:51 -728.141306 7.578673 BFGS: 728 11:53:52 -732.103211 7.985708 BFGS: 729 11:53:52 -736.061279 8.373490 BFGS: 730 11:53:53 -740.000414 8.740211 BFGS: 731 11:53:53 -743.911720 9.099715 BFGS: 732 11:53:53 -747.907372 9.438287 BFGS: 733 11:53:54 -751.817559 9.747559 BFGS: 734 11:53:54 -755.660794 10.030264 BFGS: 735 11:53:54 -759.522505 10.299156 BFGS: 736 11:53:55 -763.779030 10.598699 BFGS: 737 11:53:55 -768.581916 11.137879 BFGS: 738 11:53:56 -771.279224 11.231520 BFGS: 739 11:53:56 -773.736125 11.289284 BFGS: 740 11:53:56 -776.062448 11.333065 BFGS: 741 11:53:57 -778.235109 11.361913 BFGS: 742 11:53:57 -780.269616 11.378918 BFGS: 743 11:53:58 -782.179390 11.386715 BFGS: 744 11:53:58 -783.989445 11.388659 BFGS: 745 11:53:58 -785.717654 11.386970 BFGS: 746 11:53:59 -787.385974 11.384219 BFGS: 747 11:53:59 -789.078176 11.383043 BFGS: 748 11:53:59 -790.667434 11.374150 BFGS: 749 11:54:00 -792.392406 11.373935 BFGS: 750 11:54:00 -793.919984 11.359419 BFGS: 751 11:54:00 -795.589266 11.353792 BFGS: 752 11:54:01 -797.132653 11.338841 BFGS: 753 11:54:01 -798.731431 11.326732 BFGS: 754 11:54:02 -800.271865 11.309873 BFGS: 755 11:54:02 -801.831716 11.293349 BFGS: 756 11:54:02 -803.356576 11.273601 BFGS: 757 11:54:03 -804.889394 11.253369 BFGS: 758 11:54:03 -806.395506 11.236860 BFGS: 759 11:54:03 -807.880726 11.210203 BFGS: 760 11:54:04 -809.391406 11.185331 BFGS: 761 11:54:04 -810.858638 11.156758 BFGS: 762 11:54:04 -812.353882 11.128788 BFGS: 763 11:54:05 -813.796525 11.096483 BFGS: 764 11:54:05 -815.282425 11.065634 BFGS: 765 11:54:05 -816.694115 11.029141 BFGS: 766 11:54:06 -818.180471 10.995925 BFGS: 767 11:54:06 -819.553108 10.954710 BFGS: 768 11:54:06 -821.046681 10.922003 BFGS: 769 11:54:06 -822.386248 10.876331 BFGS: 770 11:54:07 -823.863449 10.837550 BFGS: 771 11:54:07 -825.197266 10.796378 BFGS: 772 11:54:08 -826.586315 10.749665 BFGS: 773 11:54:08 -827.957035 10.706110 BFGS: 774 11:54:09 -829.297339 10.653393 BFGS: 775 11:54:09 -830.678315 10.602367 BFGS: 776 11:54:09 -831.999869 10.546552 BFGS: 777 11:54:10 -833.364253 10.491805 BFGS: 778 11:54:10 -834.661261 10.431809 BFGS: 779 11:54:10 -836.012244 10.373487 BFGS: 780 11:54:11 -837.280827 10.309044 BFGS: 781 11:54:11 -838.621383 10.252694 BFGS: 782 11:54:12 -839.835391 10.188877 BFGS: 783 11:54:12 -841.166758 10.124163 BFGS: 784 11:54:12 -842.386850 10.051494 BFGS: 785 11:54:13 -843.681152 9.981527 BFGS: 786 11:54:14 -844.899401 9.917983 BFGS: 787 11:54:14 -846.136298 9.839686 BFGS: 788 11:54:14 -847.346994 9.760108 BFGS: 789 11:54:14 -848.563811 9.679318 BFGS: 790 11:54:15 -849.750145 9.595295 BFGS: 791 11:54:15 -850.943675 9.522420 BFGS: 792 11:54:15 -852.084471 9.432052 BFGS: 793 11:54:16 -853.274836 9.343796 BFGS: 794 11:54:16 -854.387735 9.249484 BFGS: 795 11:54:17 -855.558853 9.156861 BFGS: 796 11:54:17 -856.639223 9.057453 BFGS: 797 11:54:18 -857.787573 8.960350 BFGS: 798 11:54:18 -858.839089 8.861373 BFGS: 799 11:54:18 -859.953416 8.758601 BFGS: 800 11:54:19 -860.994153 8.652356 BFGS: 801 11:54:19 -862.066714 8.544333 BFGS: 802 11:54:20 -863.076906 8.430990 BFGS: 803 11:54:20 -864.119169 8.318190 BFGS: 804 11:54:20 -865.098899 8.199810 BFGS: 805 11:54:21 -866.110055 8.081988 BFGS: 806 11:54:21 -867.057645 7.958428 BFGS: 807 11:54:21 -868.037321 7.845320 BFGS: 808 11:54:22 -868.943383 7.715377 BFGS: 809 11:54:22 -869.898042 7.587942 BFGS: 810 11:54:22 -870.775274 7.453588 BFGS: 811 11:54:23 -871.690874 7.320464 BFGS: 812 11:54:23 -872.537941 7.181015 BFGS: 813 11:54:24 -873.412796 7.042169 BFGS: 814 11:54:24 -874.228411 6.897553 BFGS: 815 11:54:24 -875.062486 6.752976 BFGS: 816 11:54:25 -875.844385 6.603049 BFGS: 817 11:54:25 -876.638058 6.452771 BFGS: 818 11:54:26 -877.383888 6.297377 BFGS: 819 11:54:26 -878.137792 6.147536 BFGS: 820 11:54:27 -878.846502 5.985744 BFGS: 821 11:54:27 -879.559367 5.826522 BFGS: 822 11:54:27 -880.226095 5.663055 BFGS: 823 11:54:28 -880.900111 5.495570 BFGS: 824 11:54:28 -881.525868 5.323006 BFGS: 825 11:54:28 -882.160306 5.159970 BFGS: 826 11:54:29 -882.739192 4.980363 BFGS: 827 11:54:29 -883.334544 4.802581 BFGS: 828 11:54:30 -883.872222 4.617817 BFGS: 829 11:54:30 -884.420781 4.433864 BFGS: 830 11:54:31 -884.916235 4.243348 BFGS: 831 11:54:31 -885.416049 4.053243 BFGS: 832 11:54:31 -885.868474 3.857000 BFGS: 833 11:54:31 -886.318587 3.660704 BFGS: 834 11:54:31 -886.726549 3.465447 BFGS: 835 11:54:31 -887.123810 3.262121 BFGS: 836 11:54:31 -887.488172 3.055047 BFGS: 837 11:54:31 -887.836494 2.846300 BFGS: 838 11:54:31 -888.151752 2.632895 BFGS: 839 11:54:32 -888.449760 2.418181 BFGS: 840 11:54:32 -888.714494 2.198576 BFGS: 841 11:54:32 -888.961256 1.978075 BFGS: 842 11:54:32 -889.174032 1.752198 BFGS: 843 11:54:32 -889.369630 1.540784 BFGS: 844 11:54:32 -889.529732 1.311155 BFGS: 845 11:54:32 -889.673274 1.079601 BFGS: 846 11:54:32 -889.780232 0.840763 BFGS: 847 11:54:32 -889.867930 0.605378 BFGS: 848 11:54:32 -889.921222 0.359966 BFGS: 849 11:54:33 -889.950473 0.120998 BFGS: 850 11:54:33 -889.953372 0.100423 BFGS: 851 11:54:34 -889.953703 0.019822 BFGS: 852 11:54:34 -889.953718 0.001327 BFGS: 853 11:54:35 -889.953718 0.000636 BFGS: 854 11:54:35 -889.953718 0.000239 BFGS: 855 11:54:36 -889.953718 0.000006 BFGS: 856 11:54:36 -889.953718 0.000002 BFGS: 857 11:54:37 -889.953718 0.000000 BFGS: 858 11:54:37 -889.953718 0.000000 BFGS: 859 11:54:38 -889.953718 0.000000 Minimization converged after 859 steps. Maximum force component: 9.401104547953514e-10 eV/Angstrom Maximum stress component: 2.4606040983432135e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 4.38788643e-17] [5.00000000e-01 5.00000000e-01 4.38788643e-17] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [9.89401651e-02 5.45092274e-33 0.00000000e+00] [1.00000000e+00 9.89401651e-02 0.00000000e+00] [9.01059835e-01 9.01059835e-01 4.38788643e-17] [7.65606832e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 4.32273498e-01 3.33333333e-01] [5.67726502e-01 2.34393168e-01 3.33333333e-01] [4.32273498e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 7.65606832e-01 6.66666667e-01] [2.34393168e-01 5.67726502e-01 6.66666667e-01] [9.01059835e-01 2.28938755e-32 2.62427773e-32] [1.00000000e+00 9.01059835e-01 4.38788643e-17] [9.89401651e-02 9.89401651e-02 0.00000000e+00] [5.67726502e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 2.34393168e-01 3.33333333e-01] [7.65606832e-01 4.32273498e-01 3.33333333e-01] [2.34393168e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 5.67726502e-01 6.66666667e-01] [4.32273498e-01 7.65606832e-01 6.66666667e-01] [5.71989719e-01 4.28010281e-01 8.26613548e-01] [5.71989719e-01 1.43979438e-01 8.26613548e-01] [8.56020562e-01 4.28010281e-01 8.26613548e-01] [4.28010281e-01 5.71989719e-01 1.73386452e-01] [1.43979438e-01 5.71989719e-01 1.73386452e-01] [4.28010281e-01 8.56020562e-01 1.73386452e-01] [2.38656385e-01 7.61343615e-01 1.59946882e-01] [2.38656385e-01 4.77312771e-01 1.59946882e-01] [5.22687229e-01 7.61343615e-01 1.59946882e-01] [9.46769479e-02 9.05323052e-01 5.06719785e-01] [8.10646104e-01 9.05323052e-01 5.06719785e-01] [9.46769479e-02 1.89353896e-01 5.06719785e-01] [9.05323052e-01 9.46769479e-02 4.93280215e-01] [9.05323052e-01 8.10646104e-01 4.93280215e-01] [1.89353896e-01 9.46769479e-02 4.93280215e-01] [7.61343615e-01 2.38656385e-01 8.40053118e-01] [4.77312771e-01 2.38656385e-01 8.40053118e-01] [7.61343615e-01 5.22687229e-01 8.40053118e-01]] cellpar = Cell([[13.055388684864104, 1.1279760406651672e-16, -1.4576056143669814e-17], [-6.527694342432052, 11.306298257372132, 5.966483341438387e-17], [-4.715402996686376e-18, 1.6534482210331842e-16, 2.5245799755630554]]) forces = [[ 9.15456510e-30 1.58561719e-29 5.66483184e-29] [-1.71648096e-29 -1.98202148e-30 4.24862388e-29] [-1.71648096e-29 -5.94606445e-30 -7.08103980e-29] [ 1.37318476e-29 1.98202148e-30 1.34539756e-28] [-1.08710461e-29 -1.68471826e-29 -7.96616978e-30] [-3.43296191e-30 5.94606445e-30 3.36349391e-29] [ 9.15456510e-30 1.58561719e-29 5.66483184e-29] [-1.83091302e-29 2.62440386e-45 4.24862388e-29] [-1.37318476e-29 -7.92808594e-30 -7.08103980e-29] [-9.15456510e-29 1.26849375e-28 -7.08103980e-30] [ 2.74636953e-29 1.58561719e-29 4.27916317e-47] [-9.15456510e-30 1.58561719e-29 8.36751191e-47] [ 1.83091302e-29 2.53698750e-28 -7.08103980e-30] [-3.69329486e-28 8.81999560e-29 -2.47836393e-29] [-1.46473042e-28 -4.04810978e-45 -4.24862388e-29] [-1.09854781e-28 1.26849375e-28 7.10284440e-46] [ 7.32365208e-29 6.32758187e-46 -8.17669749e-47] [-1.83091302e-29 3.17123437e-29 1.67350238e-46] [ 6.14744843e-10 5.12107645e-27 -6.93430222e-28] [-3.07372422e-10 5.32384651e-10 2.80238328e-27] [-3.07372422e-10 -5.32384651e-10 -2.12311513e-27] [ 6.14744843e-10 5.43819989e-27 -6.82808662e-28] [-3.07372422e-10 5.32384651e-10 2.80592380e-27] [-3.07372422e-10 -5.32384651e-10 -2.11426383e-27] [ 6.14744843e-10 5.18450114e-27 -6.93430222e-28] [-3.07372422e-10 5.32384651e-10 2.79530224e-27] [-3.07372422e-10 -5.32384651e-10 -2.13727721e-27] [-6.14744843e-10 -5.37477520e-27 6.88119442e-28] [ 3.07372422e-10 -5.32384651e-10 -2.80592380e-27] [ 3.07372422e-10 5.32384651e-10 2.12665565e-27] [-6.14744843e-10 -5.24792583e-27 7.09362561e-28] [ 3.07372422e-10 -5.32384651e-10 -2.78114016e-27] [ 3.07372422e-10 5.32384651e-10 2.13019617e-27] [-6.14744843e-10 -5.43819989e-27 6.79268142e-28] [ 3.07372422e-10 -5.32384651e-10 -2.78822120e-27] [ 3.07372422e-10 5.32384651e-10 2.13639208e-27] [ 8.14159536e-10 -4.70055227e-10 -4.29796626e-10] [ 1.27013175e-25 9.40110455e-10 -4.29796626e-10] [-8.14159536e-10 -4.70055227e-10 -4.29796626e-10] [-8.14159536e-10 4.70055227e-10 4.29796626e-10] [ 8.14159536e-10 4.70055227e-10 4.29796626e-10] [ 1.26092241e-25 -9.40110455e-10 4.29796626e-10] [ 8.14159536e-10 -4.70055227e-10 -4.29796626e-10] [-1.26092241e-25 9.40110455e-10 -4.29796626e-10] [-8.14159536e-10 -4.70055227e-10 -4.29796626e-10] [-8.14159536e-10 4.70055227e-10 4.29796626e-10] [ 8.14159536e-10 4.70055227e-10 4.29796626e-10] [-4.26447033e-26 -9.40110455e-10 4.29796626e-10] [ 8.14159536e-10 -4.70055227e-10 -4.29796626e-10] [-1.26092241e-25 9.40110455e-10 -4.29796626e-10] [-8.14159536e-10 -4.70055227e-10 -4.29796626e-10] [-8.14159536e-10 4.70055227e-10 4.29796626e-10] [ 8.14159536e-10 4.70055227e-10 4.29796626e-10] [ 4.17237686e-26 -9.40110455e-10 4.29796626e-10]] stress = [ 8.72175235e-11 8.72175235e-11 2.46060410e-10 -6.56746718e-27 5.36227801e-28 -1.51987665e-26] energy per atom = -16.480624411412276 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0