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 14:39:03 -191.030323 61.804254 BFGS: 1 14:39:04 -233.041974 30.101280 BFGS: 2 14:39:04 -241.727174 24.872938 BFGS: 3 14:39:04 -248.706492 21.083237 BFGS: 4 14:39:04 -254.680758 19.925884 BFGS: 5 14:39:04 -260.654679 18.919900 BFGS: 6 14:39:04 -266.925283 17.908186 BFGS: 7 14:39:04 -273.592565 16.845112 BFGS: 8 14:39:04 -280.706524 15.702115 BFGS: 9 14:39:04 -288.310774 14.453327 BFGS: 10 14:39:04 -296.430671 13.067217 BFGS: 11 14:39:04 -304.989307 11.929234 BFGS: 12 14:39:04 -313.059392 11.277252 BFGS: 13 14:39:05 -320.613625 10.625021 BFGS: 14 14:39:05 -327.635569 9.961462 BFGS: 15 14:39:05 -334.127615 9.293448 BFGS: 16 14:39:05 -340.114269 8.640448 BFGS: 17 14:39:05 -345.643934 8.030646 BFGS: 18 14:39:05 -350.789389 7.497410 BFGS: 19 14:39:05 -355.646639 7.074985 BFGS: 20 14:39:05 -360.334548 6.792606 BFGS: 21 14:39:06 -364.980606 6.670565 BFGS: 22 14:39:06 -369.705244 6.681494 BFGS: 23 14:39:06 -374.738918 6.693601 BFGS: 24 14:39:06 -380.272312 6.792859 BFGS: 25 14:39:06 -386.441077 7.610231 BFGS: 26 14:39:06 -393.275896 8.338008 BFGS: 27 14:39:07 -400.598923 8.906500 BFGS: 28 14:39:07 -407.815544 9.185393 BFGS: 29 14:39:07 -413.743803 8.916400 BFGS: 30 14:39:07 -416.460410 7.637564 BFGS: 31 14:39:07 -418.957400 7.945301 BFGS: 32 14:39:08 -421.644393 7.732859 BFGS: 33 14:39:08 -423.157309 7.300115 BFGS: 34 14:39:08 -423.837927 6.790656 BFGS: 35 14:39:08 -424.190358 6.382411 BFGS: 36 14:39:08 -424.560717 6.127535 BFGS: 37 14:39:08 -424.980626 5.956661 BFGS: 38 14:39:09 -425.435545 5.830999 BFGS: 39 14:39:09 -425.914461 5.732374 BFGS: 40 14:39:09 -426.410793 5.660242 BFGS: 41 14:39:09 -426.919315 5.591276 BFGS: 42 14:39:09 -427.437171 5.531700 BFGS: 43 14:39:09 -427.962218 5.479274 BFGS: 44 14:39:09 -428.492709 5.432460 BFGS: 45 14:39:09 -429.027195 5.390095 BFGS: 46 14:39:09 -429.564423 5.351250 BFGS: 47 14:39:09 -430.103277 5.315158 BFGS: 48 14:39:10 -430.642747 5.281168 BFGS: 49 14:39:10 -431.181908 5.293038 BFGS: 50 14:39:10 -431.719912 5.307951 BFGS: 51 14:39:10 -432.255983 5.318287 BFGS: 52 14:39:10 -432.789410 5.324780 BFGS: 53 14:39:10 -433.319549 5.328087 BFGS: 54 14:39:10 -433.845814 5.328800 BFGS: 55 14:39:11 -434.367677 5.327459 BFGS: 56 14:39:11 -434.884662 5.324554 BFGS: 57 14:39:11 -435.396345 5.320536 BFGS: 58 14:39:11 -435.902350 5.315821 BFGS: 59 14:39:11 -436.402343 5.310795 BFGS: 60 14:39:11 -436.896033 5.305822 BFGS: 61 14:39:11 -437.383170 5.301242 BFGS: 62 14:39:12 -437.863543 5.297378 BFGS: 63 14:39:12 -438.336976 5.294534 BFGS: 64 14:39:12 -438.803334 5.293001 BFGS: 65 14:39:12 -439.262513 5.293054 BFGS: 66 14:39:12 -439.714448 5.294950 BFGS: 67 14:39:12 -440.159109 5.298935 BFGS: 68 14:39:12 -440.596669 5.307982 BFGS: 69 14:39:13 -441.027478 5.316405 BFGS: 70 14:39:13 -441.451073 5.327807 BFGS: 71 14:39:13 -441.867612 5.342087 BFGS: 72 14:39:13 -442.277242 5.359385 BFGS: 73 14:39:13 -442.680149 5.379819 BFGS: 74 14:39:13 -443.076553 5.403474 BFGS: 75 14:39:13 -443.466711 5.430411 BFGS: 76 14:39:13 -443.851206 5.459050 BFGS: 77 14:39:14 -444.229933 5.492533 BFGS: 78 14:39:14 -444.603374 5.529298 BFGS: 79 14:39:14 -444.971923 5.569276 BFGS: 80 14:39:14 -445.336005 5.612364 BFGS: 81 14:39:14 -445.696072 5.658429 BFGS: 82 14:39:14 -446.052604 5.707305 BFGS: 83 14:39:14 -446.406104 5.758797 BFGS: 84 14:39:15 -446.757096 5.812679 BFGS: 85 14:39:15 -447.106119 5.868695 BFGS: 86 14:39:15 -447.453725 5.926563 BFGS: 87 14:39:15 -447.800474 5.985977 BFGS: 88 14:39:15 -448.146972 6.044930 BFGS: 89 14:39:15 -448.493698 6.106417 BFGS: 90 14:39:15 -448.841231 6.168393 BFGS: 91 14:39:16 -449.190113 6.230448 BFGS: 92 14:39:16 -449.540865 6.292159 BFGS: 93 14:39:16 -449.893984 6.353078 BFGS: 94 14:39:16 -450.249937 6.412736 BFGS: 95 14:39:16 -450.609155 6.470637 BFGS: 96 14:39:16 -450.972030 6.526264 BFGS: 97 14:39:16 -451.338909 6.579070 BFGS: 98 14:39:16 -451.710088 6.628478 BFGS: 99 14:39:17 -452.085943 6.672572 BFGS: 100 14:39:17 -452.465701 6.713301 BFGS: 101 14:39:17 -452.850499 6.748961 BFGS: 102 14:39:17 -453.240214 6.778581 BFGS: 103 14:39:17 -453.634858 6.801406 BFGS: 104 14:39:17 -454.034351 6.816601 BFGS: 105 14:39:17 -454.438539 6.823268 BFGS: 106 14:39:18 -454.847185 6.820437 BFGS: 107 14:39:18 -455.259965 6.807059 BFGS: 108 14:39:18 -455.676455 6.781993 BFGS: 109 14:39:18 -456.096132 6.743993 BFGS: 110 14:39:18 -456.518405 6.693788 BFGS: 111 14:39:18 -456.942482 6.625606 BFGS: 112 14:39:18 -457.367438 6.539979 BFGS: 113 14:39:19 -457.792206 6.435040 BFGS: 114 14:39:19 -458.215553 6.308705 BFGS: 115 14:39:19 -458.636052 6.158608 BFGS: 116 14:39:19 -459.052059 5.982032 BFGS: 117 14:39:19 -459.461678 5.775804 BFGS: 118 14:39:19 -459.862722 5.536153 BFGS: 119 14:39:19 -460.252651 5.258487 BFGS: 120 14:39:20 -460.628492 4.937038 BFGS: 121 14:39:20 -460.986710 4.564267 BFGS: 122 14:39:20 -461.322999 4.129771 BFGS: 123 14:39:20 -461.632850 3.618061 BFGS: 124 14:39:20 -461.905710 3.007534 BFGS: 125 14:39:20 -462.133007 2.245410 BFGS: 126 14:39:20 -462.288166 1.210091 BFGS: 127 14:39:21 -462.338662 0.961019 BFGS: 128 14:39:21 -462.440340 0.590255 BFGS: 129 14:39:21 -462.510596 0.483762 BFGS: 130 14:39:21 -462.560255 0.369431 BFGS: 131 14:39:21 -462.593334 0.258500 BFGS: 132 14:39:21 -462.612529 0.308786 BFGS: 133 14:39:22 -462.619910 0.406510 BFGS: 134 14:39:22 -462.622334 0.421446 BFGS: 135 14:39:22 -462.632649 0.444323 BFGS: 136 14:39:22 -462.643248 0.433671 BFGS: 137 14:39:22 -462.654674 0.514310 BFGS: 138 14:39:22 -462.667136 0.645265 BFGS: 139 14:39:22 -462.680416 0.748812 BFGS: 140 14:39:23 -462.694322 0.835995 BFGS: 141 14:39:23 -462.708704 0.913271 BFGS: 142 14:39:23 -462.723425 0.984682 BFGS: 143 14:39:23 -462.738340 1.053174 BFGS: 144 14:39:23 -462.753165 1.122446 BFGS: 145 14:39:23 -462.768037 1.191005 BFGS: 146 14:39:24 -462.783003 1.258730 BFGS: 147 14:39:24 -462.798099 1.325550 BFGS: 148 14:39:24 -462.813353 1.391395 BFGS: 149 14:39:24 -462.828792 1.456206 BFGS: 150 14:39:24 -462.844443 1.519928 BFGS: 151 14:39:24 -462.860332 1.582510 BFGS: 152 14:39:24 -462.876485 1.643902 BFGS: 153 14:39:25 -462.892928 1.704062 BFGS: 154 14:39:25 -462.909687 1.762947 BFGS: 155 14:39:25 -462.926788 1.820516 BFGS: 156 14:39:25 -462.944314 1.875338 BFGS: 157 14:39:25 -462.962468 1.930719 BFGS: 158 14:39:25 -462.981065 1.984360 BFGS: 159 14:39:25 -463.000206 2.036660 BFGS: 160 14:39:26 -463.019742 2.087055 BFGS: 161 14:39:26 -463.039742 2.135805 BFGS: 162 14:39:26 -463.060242 2.183021 BFGS: 163 14:39:26 -463.081265 2.228733 BFGS: 164 14:39:26 -463.102833 2.272950 BFGS: 165 14:39:26 -463.124964 2.315672 BFGS: 166 14:39:26 -463.147674 2.356902 BFGS: 167 14:39:27 -463.170979 2.396644 BFGS: 168 14:39:27 -463.194893 2.434905 BFGS: 169 14:39:27 -463.219430 2.471695 BFGS: 170 14:39:27 -463.244627 2.509016 BFGS: 171 14:39:27 -463.270687 2.541196 BFGS: 172 14:39:27 -463.297783 2.575583 BFGS: 173 14:39:28 -463.326003 2.607741 BFGS: 174 14:39:28 -463.354913 2.636943 BFGS: 175 14:39:28 -463.384510 2.664246 BFGS: 176 14:39:28 -463.414796 2.690070 BFGS: 177 14:39:28 -463.445771 2.714558 BFGS: 178 14:39:28 -463.477438 2.737773 BFGS: 179 14:39:28 -463.509800 2.759753 BFGS: 180 14:39:29 -463.542858 2.780525 BFGS: 181 14:39:29 -463.576614 2.800116 BFGS: 182 14:39:29 -463.611068 2.818550 BFGS: 183 14:39:29 -463.646222 2.835852 BFGS: 184 14:39:29 -463.682076 2.852047 BFGS: 185 14:39:29 -463.718629 2.867160 BFGS: 186 14:39:29 -463.756011 2.879244 BFGS: 187 14:39:30 -463.794191 2.894537 BFGS: 188 14:39:30 -463.833204 2.907018 BFGS: 189 14:39:30 -463.872955 2.917906 BFGS: 190 14:39:30 -463.913548 2.928275 BFGS: 191 14:39:30 -463.955386 2.935264 BFGS: 192 14:39:30 -463.997635 2.941455 BFGS: 193 14:39:30 -464.040681 2.946673 BFGS: 194 14:39:31 -464.084481 2.954968 BFGS: 195 14:39:31 -464.129218 2.960531 BFGS: 196 14:39:31 -464.174690 2.964446 BFGS: 197 14:39:31 -464.220848 2.967438 BFGS: 198 14:39:31 -464.267675 2.969629 BFGS: 199 14:39:31 -464.315165 2.971069 BFGS: 200 14:39:32 -464.363314 2.971783 BFGS: 201 14:39:32 -464.412119 2.971791 BFGS: 202 14:39:32 -464.461577 2.971110 BFGS: 203 14:39:32 -464.511685 2.969757 BFGS: 204 14:39:32 -464.562441 2.967749 BFGS: 205 14:39:32 -464.613840 2.965101 BFGS: 206 14:39:32 -464.665881 2.961831 BFGS: 207 14:39:33 -464.718561 2.957952 BFGS: 208 14:39:33 -464.771876 2.953480 BFGS: 209 14:39:33 -464.825824 2.948431 BFGS: 210 14:39:33 -464.880403 2.942818 BFGS: 211 14:39:33 -464.935609 2.936655 BFGS: 212 14:39:33 -464.991441 2.929957 BFGS: 213 14:39:33 -465.047895 2.922736 BFGS: 214 14:39:34 -465.104970 2.915006 BFGS: 215 14:39:34 -465.162663 2.906781 BFGS: 216 14:39:34 -465.220972 2.898072 BFGS: 217 14:39:34 -465.279895 2.888891 BFGS: 218 14:39:34 -465.339430 2.879252 BFGS: 219 14:39:34 -465.399574 2.869166 BFGS: 220 14:39:34 -465.460326 2.858643 BFGS: 221 14:39:35 -465.521685 2.847697 BFGS: 222 14:39:35 -465.583648 2.836337 BFGS: 223 14:39:35 -465.646214 2.824575 BFGS: 224 14:39:35 -465.709782 2.812421 BFGS: 225 14:39:35 -465.774221 2.802536 BFGS: 226 14:39:35 -465.839710 2.789917 BFGS: 227 14:39:35 -465.905888 2.776145 BFGS: 228 14:39:36 -465.972683 2.761942 BFGS: 229 14:39:36 -466.040081 2.747380 BFGS: 230 14:39:36 -466.108077 2.732494 BFGS: 231 14:39:36 -466.176671 2.717294 BFGS: 232 14:39:36 -466.245862 2.701791 BFGS: 233 14:39:36 -466.315648 2.685992 BFGS: 234 14:39:36 -466.386030 2.669908 BFGS: 235 14:39:37 -466.457008 2.653544 BFGS: 236 14:39:37 -466.528581 2.636911 BFGS: 237 14:39:37 -466.600749 2.620016 BFGS: 238 14:39:37 -466.673512 2.602866 BFGS: 239 14:39:37 -466.746871 2.585471 BFGS: 240 14:39:37 -466.820826 2.567836 BFGS: 241 14:39:37 -466.895376 2.549970 BFGS: 242 14:39:38 -466.970523 2.531880 BFGS: 243 14:39:38 -467.046267 2.513573 BFGS: 244 14:39:38 -467.122609 2.495056 BFGS: 245 14:39:38 -467.199549 2.476337 BFGS: 246 14:39:38 -467.277088 2.457422 BFGS: 247 14:39:38 -467.355228 2.438318 BFGS: 248 14:39:38 -467.433969 2.419031 BFGS: 249 14:39:38 -467.513316 2.405505 BFGS: 250 14:39:39 -467.593479 2.389857 BFGS: 251 14:39:39 -467.674578 2.369956 BFGS: 252 14:39:39 -467.756344 2.349896 BFGS: 253 14:39:39 -467.838725 2.329518 BFGS: 254 14:39:39 -467.921715 2.309003 BFGS: 255 14:39:39 -468.005317 2.288341 BFGS: 256 14:39:39 -468.089531 2.267549 BFGS: 257 14:39:40 -468.174361 2.246631 BFGS: 258 14:39:40 -468.259809 2.225595 BFGS: 259 14:39:40 -468.345876 2.204445 BFGS: 260 14:39:40 -468.432564 2.183187 BFGS: 261 14:39:40 -468.519878 2.161827 BFGS: 262 14:39:40 -468.607817 2.140370 BFGS: 263 14:39:40 -468.696771 2.118821 BFGS: 264 14:39:41 -468.786437 2.101569 BFGS: 265 14:39:41 -468.877265 2.079671 BFGS: 266 14:39:41 -468.968823 2.057658 BFGS: 267 14:39:41 -469.061039 2.035427 BFGS: 268 14:39:41 -469.153906 2.013157 BFGS: 269 14:39:41 -469.247425 1.990826 BFGS: 270 14:39:41 -469.341599 1.968446 BFGS: 271 14:39:42 -469.436430 1.946017 BFGS: 272 14:39:42 -469.531923 1.923545 BFGS: 273 14:39:42 -469.628079 1.901034 BFGS: 274 14:39:42 -469.724904 1.878486 BFGS: 275 14:39:42 -469.822400 1.855907 BFGS: 276 14:39:42 -469.920571 1.833300 BFGS: 277 14:39:42 -470.019421 1.810670 BFGS: 278 14:39:43 -470.118954 1.788020 BFGS: 279 14:39:43 -470.219174 1.765354 BFGS: 280 14:39:43 -470.320084 1.742677 BFGS: 281 14:39:43 -470.421690 1.719991 BFGS: 282 14:39:43 -470.523995 1.697301 BFGS: 283 14:39:43 -470.627003 1.674611 BFGS: 284 14:39:43 -470.730719 1.679781 BFGS: 285 14:39:44 -470.835147 1.695986 BFGS: 286 14:39:44 -470.940292 1.712275 BFGS: 287 14:39:44 -471.046159 1.728650 BFGS: 288 14:39:44 -471.152751 1.745110 BFGS: 289 14:39:44 -471.260074 1.761657 BFGS: 290 14:39:44 -471.368133 1.778292 BFGS: 291 14:39:44 -471.476933 1.795014 BFGS: 292 14:39:45 -471.586478 1.811824 BFGS: 293 14:39:45 -471.696773 1.828724 BFGS: 294 14:39:45 -471.807824 1.845715 BFGS: 295 14:39:45 -471.919636 1.862795 BFGS: 296 14:39:45 -472.032214 1.879968 BFGS: 297 14:39:45 -472.145564 1.897233 BFGS: 298 14:39:46 -472.259690 1.914591 BFGS: 299 14:39:46 -472.374653 1.939349 BFGS: 300 14:39:46 -472.489283 1.953737 BFGS: 301 14:39:46 -472.605821 1.971212 BFGS: 302 14:39:46 -472.723260 1.988989 BFGS: 303 14:39:46 -472.841706 2.020653 BFGS: 304 14:39:47 -472.960003 2.035221 BFGS: 305 14:39:47 -473.080412 2.053233 BFGS: 306 14:39:47 -473.201660 2.071397 BFGS: 307 14:39:47 -473.323769 2.089695 BFGS: 308 14:39:47 -473.446710 2.108074 BFGS: 309 14:39:48 -473.570499 2.126556 BFGS: 310 14:39:48 -473.695137 2.145138 BFGS: 311 14:39:48 -473.820632 2.163823 BFGS: 312 14:39:48 -473.946988 2.182612 BFGS: 313 14:39:48 -474.074213 2.201508 BFGS: 314 14:39:48 -474.202312 2.220511 BFGS: 315 14:39:49 -474.331293 2.239623 BFGS: 316 14:39:49 -474.461162 2.258845 BFGS: 317 14:39:49 -474.591925 2.278177 BFGS: 318 14:39:49 -474.723589 2.297622 BFGS: 319 14:39:49 -474.856162 2.317180 BFGS: 320 14:39:49 -474.989650 2.336852 BFGS: 321 14:39:49 -475.124059 2.356639 BFGS: 322 14:39:50 -475.259398 2.376543 BFGS: 323 14:39:50 -475.395674 2.396565 BFGS: 324 14:39:50 -475.532893 2.416705 BFGS: 325 14:39:50 -475.671062 2.436965 BFGS: 326 14:39:50 -475.810190 2.457346 BFGS: 327 14:39:50 -475.950284 2.477849 BFGS: 328 14:39:51 -476.091350 2.498476 BFGS: 329 14:39:51 -476.233397 2.519228 BFGS: 330 14:39:51 -476.376432 2.540105 BFGS: 331 14:39:51 -476.520463 2.561110 BFGS: 332 14:39:51 -476.665497 2.582242 BFGS: 333 14:39:51 -476.811543 2.603505 BFGS: 334 14:39:51 -476.958608 2.624898 BFGS: 335 14:39:52 -477.106700 2.646424 BFGS: 336 14:39:52 -477.255827 2.668082 BFGS: 337 14:39:52 -477.405998 2.689876 BFGS: 338 14:39:52 -477.557219 2.711806 BFGS: 339 14:39:52 -477.709501 2.733873 BFGS: 340 14:39:52 -477.862850 2.756079 BFGS: 341 14:39:53 -478.017275 2.778424 BFGS: 342 14:39:53 -478.172784 2.800912 BFGS: 343 14:39:53 -478.329386 2.823542 BFGS: 344 14:39:53 -478.487090 2.846316 BFGS: 345 14:39:53 -478.646113 2.888195 BFGS: 346 14:39:53 -478.806259 2.909878 BFGS: 347 14:39:54 -478.968171 2.933162 BFGS: 348 14:39:54 -479.131330 2.956702 BFGS: 349 14:39:54 -479.295604 2.980333 BFGS: 350 14:39:54 -479.461062 3.004135 BFGS: 351 14:39:54 -479.627682 3.028077 BFGS: 352 14:39:54 -479.795486 3.052178 BFGS: 353 14:39:54 -479.964476 3.076432 BFGS: 354 14:39:55 -480.134664 3.100846 BFGS: 355 14:39:55 -480.306058 3.125419 BFGS: 356 14:39:55 -480.478666 3.150155 BFGS: 357 14:39:55 -480.652499 3.175055 BFGS: 358 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14:41:06 -676.289458 0.668566 BFGS: 704 14:41:07 -676.376589 0.193069 BFGS: 705 14:41:07 -676.460759 0.220261 BFGS: 706 14:41:07 -676.600185 0.271837 BFGS: 707 14:41:07 -676.835565 0.399893 BFGS: 708 14:41:08 -677.207454 0.551960 BFGS: 709 14:41:08 -677.748299 0.738467 BFGS: 710 14:41:08 -678.490256 0.954651 BFGS: 711 14:41:08 -679.459326 1.194305 BFGS: 712 14:41:08 -680.677375 1.452075 BFGS: 713 14:41:09 -682.161483 1.724234 BFGS: 714 14:41:09 -683.925324 2.005043 BFGS: 715 14:41:09 -685.979944 2.291910 BFGS: 716 14:41:09 -688.331177 2.576590 BFGS: 717 14:41:10 -690.984137 2.862333 BFGS: 718 14:41:10 -693.940894 3.230452 BFGS: 719 14:41:10 -697.197497 3.704902 BFGS: 720 14:41:10 -700.752269 4.211541 BFGS: 721 14:41:11 -704.509615 4.729402 BFGS: 722 14:41:11 -708.346543 5.238394 BFGS: 723 14:41:11 -712.240893 5.735286 BFGS: 724 14:41:11 -716.176029 6.225555 BFGS: 725 14:41:11 -720.185413 6.700924 BFGS: 726 14:41:12 -724.164790 7.150005 BFGS: 727 14:41:12 -728.141308 7.578674 BFGS: 728 14:41:12 -732.103214 7.985708 BFGS: 729 14:41:12 -736.061282 8.373490 BFGS: 730 14:41:12 -740.000416 8.740211 BFGS: 731 14:41:13 -743.911722 9.099715 BFGS: 732 14:41:13 -747.907374 9.438287 BFGS: 733 14:41:13 -751.817561 9.747560 BFGS: 734 14:41:13 -755.660796 10.030264 BFGS: 735 14:41:14 -759.522508 10.299157 BFGS: 736 14:41:14 -763.779033 10.598700 BFGS: 737 14:41:14 -768.581919 11.137879 BFGS: 738 14:41:14 -771.279227 11.231520 BFGS: 739 14:41:15 -773.736128 11.289284 BFGS: 740 14:41:15 -776.062450 11.333065 BFGS: 741 14:41:15 -778.235111 11.361913 BFGS: 742 14:41:15 -780.269618 11.378919 BFGS: 743 14:41:15 -782.179391 11.386716 BFGS: 744 14:41:16 -783.989446 11.388660 BFGS: 745 14:41:16 -785.717655 11.386970 BFGS: 746 14:41:16 -787.385975 11.384219 BFGS: 747 14:41:16 -789.078178 11.383043 BFGS: 748 14:41:16 -790.667435 11.374151 BFGS: 749 14:41:16 -792.392407 11.373935 BFGS: 750 14:41:16 -793.919985 11.359419 BFGS: 751 14:41:16 -795.589267 11.353792 BFGS: 752 14:41:17 -797.132655 11.338842 BFGS: 753 14:41:17 -798.731432 11.326732 BFGS: 754 14:41:17 -800.271866 11.309873 BFGS: 755 14:41:17 -801.831717 11.293349 BFGS: 756 14:41:17 -803.356577 11.273601 BFGS: 757 14:41:17 -804.889395 11.253370 BFGS: 758 14:41:17 -806.395507 11.236860 BFGS: 759 14:41:17 -807.880726 11.210203 BFGS: 760 14:41:17 -809.391407 11.185331 BFGS: 761 14:41:18 -810.858639 11.156758 BFGS: 762 14:41:18 -812.353883 11.128788 BFGS: 763 14:41:18 -813.796526 11.096483 BFGS: 764 14:41:18 -815.282425 11.065634 BFGS: 765 14:41:18 -816.694115 11.029141 BFGS: 766 14:41:18 -818.180472 10.995926 BFGS: 767 14:41:18 -819.553108 10.954710 BFGS: 768 14:41:18 -821.046682 10.922003 BFGS: 769 14:41:18 -822.386248 10.876331 BFGS: 770 14:41:19 -823.863449 10.837550 BFGS: 771 14:41:19 -825.197267 10.796378 BFGS: 772 14:41:19 -826.586316 10.749665 BFGS: 773 14:41:19 -827.957036 10.706111 BFGS: 774 14:41:19 -829.297339 10.653393 BFGS: 775 14:41:19 -830.678315 10.602367 BFGS: 776 14:41:19 -831.999870 10.546553 BFGS: 777 14:41:20 -833.364254 10.491805 BFGS: 778 14:41:20 -834.661262 10.431809 BFGS: 779 14:41:20 -836.012244 10.373488 BFGS: 780 14:41:20 -837.280827 10.309044 BFGS: 781 14:41:20 -838.621383 10.252694 BFGS: 782 14:41:20 -839.835391 10.188877 BFGS: 783 14:41:21 -841.166758 10.124163 BFGS: 784 14:41:21 -842.386851 10.051494 BFGS: 785 14:41:21 -843.681152 9.981527 BFGS: 786 14:41:21 -844.899401 9.917983 BFGS: 787 14:41:21 -846.136299 9.839686 BFGS: 788 14:41:21 -847.346994 9.760108 BFGS: 789 14:41:21 -848.563811 9.679319 BFGS: 790 14:41:21 -849.750145 9.595295 BFGS: 791 14:41:21 -850.943675 9.522420 BFGS: 792 14:41:21 -852.084471 9.432052 BFGS: 793 14:41:22 -853.274837 9.343796 BFGS: 794 14:41:22 -854.387736 9.249484 BFGS: 795 14:41:22 -855.558853 9.156861 BFGS: 796 14:41:22 -856.639223 9.057453 BFGS: 797 14:41:22 -857.787574 8.960350 BFGS: 798 14:41:22 -858.839089 8.861373 BFGS: 799 14:41:22 -859.953416 8.758601 BFGS: 800 14:41:22 -860.994153 8.652356 BFGS: 801 14:41:22 -862.066714 8.544333 BFGS: 802 14:41:23 -863.076906 8.430990 BFGS: 803 14:41:23 -864.119169 8.318190 BFGS: 804 14:41:23 -865.098899 8.199810 BFGS: 805 14:41:23 -866.110055 8.081988 BFGS: 806 14:41:23 -867.057645 7.958428 BFGS: 807 14:41:23 -868.037322 7.845320 BFGS: 808 14:41:23 -868.943383 7.715377 BFGS: 809 14:41:23 -869.898042 7.587942 BFGS: 810 14:41:23 -870.775274 7.453588 BFGS: 811 14:41:23 -871.690874 7.320464 BFGS: 812 14:41:24 -872.537941 7.181015 BFGS: 813 14:41:24 -873.412796 7.042169 BFGS: 814 14:41:24 -874.228411 6.897553 BFGS: 815 14:41:24 -875.062486 6.752976 BFGS: 816 14:41:24 -875.844385 6.603049 BFGS: 817 14:41:24 -876.638058 6.452771 BFGS: 818 14:41:24 -877.383888 6.297377 BFGS: 819 14:41:24 -878.137792 6.147536 BFGS: 820 14:41:24 -878.846502 5.985744 BFGS: 821 14:41:25 -879.559367 5.826522 BFGS: 822 14:41:25 -880.226095 5.663055 BFGS: 823 14:41:25 -880.900112 5.495570 BFGS: 824 14:41:25 -881.525868 5.323006 BFGS: 825 14:41:25 -882.160306 5.159970 BFGS: 826 14:41:25 -882.739192 4.980363 BFGS: 827 14:41:25 -883.334544 4.802581 BFGS: 828 14:41:25 -883.872222 4.617817 BFGS: 829 14:41:25 -884.420781 4.433864 BFGS: 830 14:41:26 -884.916235 4.243349 BFGS: 831 14:41:26 -885.416049 4.053243 BFGS: 832 14:41:26 -885.868474 3.857000 BFGS: 833 14:41:26 -886.318587 3.660704 BFGS: 834 14:41:26 -886.726549 3.465447 BFGS: 835 14:41:26 -887.123810 3.262121 BFGS: 836 14:41:26 -887.488172 3.055047 BFGS: 837 14:41:26 -887.836494 2.846300 BFGS: 838 14:41:26 -888.151752 2.632895 BFGS: 839 14:41:27 -888.449760 2.418181 BFGS: 840 14:41:27 -888.714494 2.198576 BFGS: 841 14:41:27 -888.961256 1.978075 BFGS: 842 14:41:27 -889.174032 1.752198 BFGS: 843 14:41:27 -889.369630 1.540784 BFGS: 844 14:41:27 -889.529732 1.311155 BFGS: 845 14:41:27 -889.673274 1.079601 BFGS: 846 14:41:27 -889.780232 0.840763 BFGS: 847 14:41:27 -889.867930 0.605378 BFGS: 848 14:41:28 -889.921222 0.359966 BFGS: 849 14:41:28 -889.950473 0.120998 BFGS: 850 14:41:28 -889.953372 0.100423 BFGS: 851 14:41:28 -889.953703 0.019822 BFGS: 852 14:41:28 -889.953718 0.001327 BFGS: 853 14:41:28 -889.953718 0.000636 BFGS: 854 14:41:28 -889.953718 0.000239 BFGS: 855 14:41:28 -889.953718 0.000006 BFGS: 856 14:41:28 -889.953718 0.000002 BFGS: 857 14:41:29 -889.953718 0.000000 BFGS: 858 14:41:29 -889.953718 0.000000 BFGS: 859 14:41:29 -889.953718 0.000000 Minimization converged after 859 steps. Maximum force component: 9.399952344723026e-10 eV/Angstrom Maximum stress component: 2.460542796744071e-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 1.40633807e-31 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 3.27055364e-32 1.84614887e-32] [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 1.09018455e-32 0.00000000e+00] [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([[13.055388684864113, 1.561023351612227e-16, -1.4576056144899087e-17], [-6.527694342432056, 11.306298257372122, 5.966483336710242e-17], [-4.715402999114557e-18, 1.653448221063649e-16, 2.5245799755630554]]) forces = [[ 1.37318476e-29 -7.92808594e-30 -1.13296637e-28] [-2.70345751e-29 6.19381714e-30 8.49724776e-29] [ 1.25875270e-29 -7.92808594e-30 2.83241592e-29] [ 1.83091302e-29 -3.17123437e-29 -7.08103980e-29] [ 1.60204889e-29 -3.22078491e-30 -1.41620796e-29] [ 1.71648096e-30 9.91010742e-31 -9.20535174e-29] [ 9.15456510e-30 -7.31078862e-45 -1.13296637e-28] [-2.28864127e-29 7.92808594e-30 8.49724776e-29] [ 1.37318476e-29 -7.92808594e-30 2.83241592e-29] [-1.37318476e-29 -2.01925298e-45 -2.83241592e-29] [-2.40307334e-29 -3.76584082e-29 -1.47624048e-46] [ 6.86592382e-29 -3.96404297e-29 -2.83241592e-29] [ 1.09854781e-28 -3.17123437e-29 -1.41620796e-29] [-3.23842740e-28 6.93707519e-29 4.95672786e-29] [ 8.23910859e-29 -3.17123437e-29 -7.08103980e-30] [-3.66182604e-29 -2.29290415e-45 -2.83241592e-29] [-5.49273906e-29 -3.17123437e-29 -8.55832632e-47] [ 5.49273906e-29 -3.17123437e-29 -2.83241592e-29] [ 6.14796574e-10 7.28765334e-27 -6.79325899e-28] [-3.07398287e-10 5.32429451e-10 2.80970073e-27] [-3.07398287e-10 -5.32429451e-10 -2.12329379e-27] [ 6.14796574e-10 7.41450271e-27 -6.79325899e-28] [-3.07398287e-10 5.32429451e-10 2.81678177e-27] [-3.07398287e-10 -5.32429451e-10 -2.12152353e-27] [ 6.14796574e-10 7.35107802e-27 -7.07650058e-28] [-3.07398287e-10 5.32429451e-10 2.81678177e-27] [-3.07398287e-10 -5.32429451e-10 -2.11798301e-27] [-6.14796574e-10 -7.35107802e-27 6.72244859e-28] [ 3.07398287e-10 -5.32429451e-10 -2.82209255e-27] [ 3.07398287e-10 5.32429451e-10 2.09851015e-27] [-6.14796574e-10 -7.47792740e-27 6.91717718e-28] [ 3.07398287e-10 -5.32429451e-10 -2.78845761e-27] [ 3.07398287e-10 5.32429451e-10 2.10205067e-27] [-6.14796574e-10 -7.35107802e-27 6.58082779e-28] [ 3.07398287e-10 -5.32429451e-10 -2.80970073e-27] [ 3.07398287e-10 5.32429451e-10 2.12329379e-27] [ 8.14059752e-10 -4.69997617e-10 -4.29751187e-10] [-1.30722779e-25 9.39995234e-10 -4.29751187e-10] [-8.14059752e-10 -4.69997617e-10 -4.29751187e-10] [-8.14059752e-10 4.69997617e-10 4.29751187e-10] [ 8.14059752e-10 4.69997617e-10 4.29751187e-10] [ 2.15091251e-25 -9.39995234e-10 4.29751187e-10] [ 8.14059752e-10 -4.69997617e-10 -4.29751187e-10] [-1.30722779e-25 9.39995234e-10 -4.29751187e-10] [-8.14059752e-10 -4.69997617e-10 -4.29751187e-10] [-8.14059752e-10 4.69997617e-10 4.29751187e-10] [ 8.14059752e-10 4.69997617e-10 4.29751187e-10] [ 1.30722779e-25 -9.39995234e-10 4.29751187e-10] [ 8.14059752e-10 -4.69997617e-10 -4.29751187e-10] [-4.63543075e-26 9.39995234e-10 -4.29751187e-10] [-8.14059752e-10 -4.69997617e-10 -4.29751187e-10] [-8.14059752e-10 4.69997617e-10 4.29751187e-10] [ 8.14059752e-10 4.69997617e-10 4.29751187e-10] [ 1.30722779e-25 -9.39995234e-10 4.29751187e-10]] stress = [ 8.72109651e-11 8.72109651e-11 2.46054280e-10 -6.56701634e-27 5.36206250e-28 8.23153276e-27] energy per atom = -16.48062441141229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0