element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 16:10:46 357.415016 36.216553 BFGS: 1 16:10:46 351.311400 36.342906 BFGS: 2 16:10:47 347.053711 36.253353 BFGS: 3 16:10:47 343.301398 36.101324 BFGS: 4 16:10:47 339.780182 35.919608 BFGS: 5 16:10:48 336.386798 35.720742 BFGS: 6 16:10:48 333.070067 35.510901 BFGS: 7 16:10:48 329.800450 35.293332 BFGS: 8 16:10:49 326.559320 35.070360 BFGS: 9 16:10:49 323.334306 34.843409 BFGS: 10 16:10:49 320.116908 34.613505 BFGS: 11 16:10:50 316.901213 34.381376 BFGS: 12 16:10:50 313.683105 34.147540 BFGS: 13 16:10:51 310.459752 33.912372 BFGS: 14 16:10:51 307.229263 33.676143 BFGS: 15 16:10:51 303.990443 33.439051 BFGS: 16 16:10:51 300.742625 33.201244 BFGS: 17 16:10:51 297.485553 32.962835 BFGS: 18 16:10:51 294.219297 32.723685 BFGS: 19 16:10:51 290.944339 32.483907 BFGS: 20 16:10:51 287.661281 32.243732 BFGS: 21 16:10:52 284.370792 32.003224 BFGS: 22 16:10:52 281.073688 31.762440 BFGS: 23 16:10:52 277.770918 31.521436 BFGS: 24 16:10:53 274.481934 31.281612 BFGS: 25 16:10:53 271.268758 31.047463 BFGS: 26 16:10:54 268.127071 30.818650 BFGS: 27 16:10:54 265.052882 30.594860 BFGS: 28 16:10:54 262.042502 30.375811 BFGS: 29 16:10:55 259.092514 30.161242 BFGS: 30 16:10:55 256.199763 29.950882 BFGS: 31 16:10:55 253.361054 29.744627 BFGS: 32 16:10:55 250.573309 29.542314 BFGS: 33 16:10:56 247.833921 29.343576 BFGS: 34 16:10:56 245.140548 29.147980 BFGS: 35 16:10:56 242.491098 28.955257 BFGS: 36 16:10:57 239.883638 28.765716 BFGS: 37 16:10:57 237.316252 28.579223 BFGS: 38 16:10:57 234.787133 28.395656 BFGS: 39 16:10:57 232.294582 28.214902 BFGS: 40 16:10:57 229.836998 28.036822 BFGS: 41 16:10:57 227.412895 27.860895 BFGS: 42 16:10:58 225.020954 27.687502 BFGS: 43 16:10:58 222.659828 27.516576 BFGS: 44 16:10:58 220.328228 27.348046 BFGS: 45 16:10:58 218.024933 27.181846 BFGS: 46 16:10:58 215.748780 27.017918 BFGS: 47 16:10:58 213.498668 26.856205 BFGS: 48 16:10:58 211.273545 26.696657 BFGS: 49 16:10:58 209.072410 26.539227 BFGS: 50 16:10:58 206.894307 26.383872 BFGS: 51 16:10:58 204.738329 26.230552 BFGS: 52 16:10:58 202.603650 26.079213 BFGS: 53 16:10:58 200.489490 25.929816 BFGS: 54 16:10:58 198.394787 25.782355 BFGS: 55 16:10:59 196.318632 25.636733 BFGS: 56 16:10:59 194.260332 25.492954 BFGS: 57 16:10:59 192.219184 25.350987 BFGS: 58 16:10:59 190.194516 25.210806 BFGS: 59 16:10:59 188.185681 25.072520 BFGS: 60 16:10:59 186.192017 24.936751 BFGS: 61 16:10:59 184.212791 24.802668 BFGS: 62 16:10:59 182.247429 24.670241 BFGS: 63 16:10:59 180.295377 24.539439 BFGS: 64 16:10:59 178.356102 24.410229 BFGS: 65 16:10:59 176.429092 24.282592 BFGS: 66 16:10:59 174.513844 24.156522 BFGS: 67 16:10:59 172.609875 24.031920 BFGS: 68 16:10:59 170.716730 23.908736 BFGS: 69 16:10:59 168.833978 23.786937 BFGS: 70 16:11:00 166.961201 23.666565 BFGS: 71 16:11:00 165.097998 23.547412 BFGS: 72 16:11:00 163.243908 23.428966 BFGS: 73 16:11:00 161.398491 23.310954 BFGS: 74 16:11:00 159.561495 23.193937 BFGS: 75 16:11:00 157.732615 23.077831 BFGS: 76 16:11:00 155.911565 22.962546 BFGS: 77 16:11:00 154.098082 22.847992 BFGS: 78 16:11:00 152.291924 22.734075 BFGS: 79 16:11:01 150.492868 22.620699 BFGS: 80 16:11:01 148.700714 22.507770 BFGS: 81 16:11:01 146.915281 22.395194 BFGS: 82 16:11:01 145.136409 22.282881 BFGS: 83 16:11:01 143.363954 22.170741 BFGS: 84 16:11:01 141.597791 22.058693 BFGS: 85 16:11:01 139.837811 21.946659 BFGS: 86 16:11:01 138.083923 21.834564 BFGS: 87 16:11:01 136.335978 21.722334 BFGS: 88 16:11:02 134.593749 21.609912 BFGS: 89 16:11:02 132.857180 21.497247 BFGS: 90 16:11:02 131.126222 21.384300 BFGS: 91 16:11:03 129.400835 21.271036 BFGS: 92 16:11:03 127.680983 21.157428 BFGS: 93 16:11:03 125.966639 21.043453 BFGS: 94 16:11:03 124.257775 20.929091 BFGS: 95 16:11:03 122.554372 20.814327 BFGS: 96 16:11:03 120.856409 20.699149 BFGS: 97 16:11:03 119.163872 20.583545 BFGS: 98 16:11:03 117.476746 20.467505 BFGS: 99 16:11:04 115.795021 20.351019 BFGS: 100 16:11:04 114.118686 20.234078 BFGS: 101 16:11:04 112.447735 20.116674 BFGS: 102 16:11:04 110.782168 19.998412 BFGS: 103 16:11:04 109.122048 19.879385 BFGS: 104 16:11:05 107.467407 19.759878 BFGS: 105 16:11:05 105.818240 19.639878 BFGS: 106 16:11:06 104.174552 19.519377 BFGS: 107 16:11:06 102.536346 19.398367 BFGS: 108 16:11:06 100.903628 19.276840 BFGS: 109 16:11:07 99.276407 19.154788 BFGS: 110 16:11:07 97.654689 19.032274 BFGS: 111 16:11:07 96.038479 18.909248 BFGS: 112 16:11:08 94.427839 18.785660 BFGS: 113 16:11:08 92.822788 18.661573 BFGS: 114 16:11:08 91.223327 18.536930 BFGS: 115 16:11:09 89.629473 18.411722 BFGS: 116 16:11:09 88.041246 18.285943 BFGS: 117 16:11:09 86.463023 18.159936 BFGS: 118 16:11:10 84.901299 18.034448 BFGS: 119 16:11:10 83.355916 17.908944 BFGS: 120 16:11:10 81.826664 17.783593 BFGS: 121 16:11:10 80.313390 17.658525 BFGS: 122 16:11:11 78.815916 17.533753 BFGS: 123 16:11:11 77.334061 17.409275 BFGS: 124 16:11:11 75.867645 17.285092 BFGS: 125 16:11:11 74.416495 17.161205 BFGS: 126 16:11:12 72.980442 17.037678 BFGS: 127 16:11:12 71.559322 16.914662 BFGS: 128 16:11:12 70.152998 16.791965 BFGS: 129 16:11:13 68.761277 16.669824 BFGS: 130 16:11:13 67.383910 16.547996 BFGS: 131 16:11:14 66.020738 16.426583 BFGS: 132 16:11:14 64.671613 16.305493 BFGS: 133 16:11:14 63.336377 16.184867 BFGS: 134 16:11:15 62.014616 16.064563 BFGS: 135 16:11:15 60.706218 15.944569 BFGS: 136 16:11:15 59.411081 15.824890 BFGS: 137 16:11:15 58.129103 15.705567 BFGS: 138 16:11:16 56.860162 15.587091 BFGS: 139 16:11:16 55.604118 15.468972 BFGS: 140 16:11:16 54.360868 15.351204 BFGS: 141 16:11:16 53.130317 15.233795 BFGS: 142 16:11:17 51.912360 15.116762 BFGS: 143 16:11:17 50.706903 15.000108 BFGS: 144 16:11:17 49.513853 14.883842 BFGS: 145 16:11:18 48.333115 14.767975 BFGS: 146 16:11:18 47.164590 14.652515 BFGS: 147 16:11:18 46.008179 14.537472 BFGS: 148 16:11:19 44.863781 14.422855 BFGS: 149 16:11:19 43.731293 14.308674 BFGS: 150 16:11:19 42.610611 14.194936 BFGS: 151 16:11:20 41.501634 14.081651 BFGS: 152 16:11:20 40.404256 13.968828 BFGS: 153 16:11:20 39.318373 13.856476 BFGS: 154 16:11:20 38.243883 13.744603 BFGS: 155 16:11:21 37.180681 13.633217 BFGS: 156 16:11:21 36.128662 13.522327 BFGS: 157 16:11:21 35.087724 13.411952 BFGS: 158 16:11:22 34.057749 13.302082 BFGS: 159 16:11:22 33.038633 13.192715 BFGS: 160 16:11:22 32.030280 13.083871 BFGS: 161 16:11:22 31.032588 12.975558 BFGS: 162 16:11:23 30.045456 12.867784 BFGS: 163 16:11:23 29.068783 12.760558 BFGS: 164 16:11:23 28.102468 12.653884 BFGS: 165 16:11:23 27.146410 12.547771 BFGS: 166 16:11:24 26.200509 12.442263 BFGS: 167 16:11:24 25.264627 12.337805 BFGS: 168 16:11:25 24.338618 12.233918 BFGS: 169 16:11:25 23.422383 12.130615 BFGS: 170 16:11:26 22.515812 12.027950 BFGS: 171 16:11:26 21.618801 11.925905 BFGS: 172 16:11:26 20.731241 11.824461 BFGS: 173 16:11:26 19.853034 11.723611 BFGS: 174 16:11:27 18.984088 11.623355 BFGS: 175 16:11:27 18.124312 11.523696 BFGS: 176 16:11:28 17.273616 11.424635 BFGS: 177 16:11:28 16.431910 11.326175 BFGS: 178 16:11:28 15.599106 11.228316 BFGS: 179 16:11:29 14.775115 11.131061 BFGS: 180 16:11:29 13.959850 11.034409 BFGS: 181 16:11:29 13.153224 10.938362 BFGS: 182 16:11:29 12.355151 10.842918 BFGS: 183 16:11:29 11.565545 10.748078 BFGS: 184 16:11:30 10.784323 10.653840 BFGS: 185 16:11:30 10.011400 10.560202 BFGS: 186 16:11:30 9.246693 10.467163 BFGS: 187 16:11:30 8.490122 10.374720 BFGS: 188 16:11:30 7.741600 10.283157 BFGS: 189 16:11:31 7.001097 10.192155 BFGS: 190 16:11:31 6.268590 10.101724 BFGS: 191 16:11:31 5.543985 10.011863 BFGS: 192 16:11:31 4.827193 9.922571 BFGS: 193 16:11:31 4.118129 9.833843 BFGS: 194 16:11:32 3.416710 9.745676 BFGS: 195 16:11:32 2.722855 9.658062 BFGS: 196 16:11:32 2.036485 9.571013 BFGS: 197 16:11:32 1.357518 9.484517 BFGS: 198 16:11:33 0.685877 9.398555 BFGS: 199 16:11:33 0.021490 9.313137 BFGS: 200 16:11:33 -0.635715 9.228348 BFGS: 201 16:11:33 -1.285802 9.144055 BFGS: 202 16:11:33 -1.928836 9.060253 BFGS: 203 16:11:34 -2.564881 8.976938 BFGS: 204 16:11:34 -3.193998 8.894100 BFGS: 205 16:11:34 -3.816248 8.811731 BFGS: 206 16:11:34 -4.431691 8.729822 BFGS: 207 16:11:34 -5.040383 8.648361 BFGS: 208 16:11:34 -5.642380 8.567349 BFGS: 209 16:11:35 -6.237753 8.486806 BFGS: 210 16:11:35 -6.826562 8.406721 BFGS: 211 16:11:35 -7.408866 8.327065 BFGS: 212 16:11:35 -7.984717 8.247818 BFGS: 213 16:11:36 -8.554161 8.168963 BFGS: 214 16:11:36 -9.117246 8.090483 BFGS: 215 16:11:36 -9.674016 8.012367 BFGS: 216 16:11:36 -10.224515 7.934600 BFGS: 217 16:11:36 -10.768783 7.857171 BFGS: 218 16:11:36 -11.306861 7.780067 BFGS: 219 16:11:37 -11.838788 7.703277 BFGS: 220 16:11:37 -12.364607 7.626991 BFGS: 221 16:11:37 -12.884355 7.551054 BFGS: 222 16:11:37 -13.398067 7.475398 BFGS: 223 16:11:37 -13.905780 7.400011 BFGS: 224 16:11:37 -14.407529 7.324883 BFGS: 225 16:11:37 -14.903347 7.250004 BFGS: 226 16:11:38 -15.393269 7.175365 BFGS: 227 16:11:38 -15.877326 7.100957 BFGS: 228 16:11:38 -16.355549 7.026771 BFGS: 229 16:11:38 -16.827968 6.952799 BFGS: 230 16:11:39 -17.294614 6.879033 BFGS: 231 16:11:39 -17.755514 6.805467 BFGS: 232 16:11:39 -18.210698 6.732094 BFGS: 233 16:11:39 -18.660193 6.658909 BFGS: 234 16:11:40 -19.104027 6.585906 BFGS: 235 16:11:40 -19.542226 6.513081 BFGS: 236 16:11:41 -19.974831 6.440433 BFGS: 237 16:11:41 -20.401906 6.367965 BFGS: 238 16:11:41 -20.823469 6.295672 BFGS: 239 16:11:41 -21.239541 6.223552 BFGS: 240 16:11:42 -21.650144 6.151602 BFGS: 241 16:11:42 -22.055299 6.079820 BFGS: 242 16:11:42 -22.455028 6.008206 BFGS: 243 16:11:42 -22.849356 5.936762 BFGS: 244 16:11:43 -23.238304 5.865489 BFGS: 245 16:11:43 -23.621898 5.794391 BFGS: 246 16:11:43 -24.000162 5.723470 BFGS: 247 16:11:43 -24.373120 5.652733 BFGS: 248 16:11:44 -24.740799 5.582183 BFGS: 249 16:11:44 -25.103224 5.511829 BFGS: 250 16:11:44 -25.460419 5.441635 BFGS: 251 16:11:44 -25.812382 5.371640 BFGS: 252 16:11:45 -26.159143 5.301860 BFGS: 253 16:11:45 -26.500732 5.232307 BFGS: 254 16:11:45 -26.837180 5.162993 BFGS: 255 16:11:45 -27.168520 5.093931 BFGS: 256 16:11:45 -27.494785 5.025132 BFGS: 257 16:11:45 -27.816006 4.956610 BFGS: 258 16:11:46 -28.132217 4.888378 BFGS: 259 16:11:46 -28.443452 4.820447 BFGS: 260 16:11:46 -28.749725 4.752499 BFGS: 261 16:11:46 -29.051057 4.684829 BFGS: 262 16:11:46 -29.347480 4.617473 BFGS: 263 16:11:46 -29.639032 4.550464 BFGS: 264 16:11:46 -29.925753 4.483827 BFGS: 265 16:11:46 -30.207680 4.417588 BFGS: 266 16:11:46 -30.484855 4.351769 BFGS: 267 16:11:47 -30.757321 4.286392 BFGS: 268 16:11:47 -31.025119 4.221478 BFGS: 269 16:11:47 -31.288294 4.157048 BFGS: 270 16:11:47 -31.546891 4.093122 BFGS: 271 16:11:47 -31.800956 4.029763 BFGS: 272 16:11:47 -32.050545 3.967073 BFGS: 273 16:11:47 -32.295726 3.904960 BFGS: 274 16:11:47 -32.536549 3.843432 BFGS: 275 16:11:47 -32.773064 3.782510 BFGS: 276 16:11:47 -33.005324 3.722215 BFGS: 277 16:11:48 -33.233379 3.662569 BFGS: 278 16:11:48 -33.457284 3.603593 BFGS: 279 16:11:48 -33.677092 3.545307 BFGS: 280 16:11:49 -33.892861 3.487734 BFGS: 281 16:11:49 -34.104653 3.430910 BFGS: 282 16:11:49 -34.312527 3.374854 BFGS: 283 16:11:50 -34.516541 3.319580 BFGS: 284 16:11:50 -34.716754 3.265105 BFGS: 285 16:11:50 -34.913228 3.211447 BFGS: 286 16:11:50 -35.106023 3.158625 BFGS: 287 16:11:50 -35.295203 3.106657 BFGS: 288 16:11:51 -35.480831 3.055560 BFGS: 289 16:11:51 -35.662972 3.005352 BFGS: 290 16:11:51 -35.841690 2.956052 BFGS: 291 16:11:51 -36.017053 2.907675 BFGS: 292 16:11:51 -36.189127 2.860238 BFGS: 293 16:11:51 -36.357980 2.813756 BFGS: 294 16:11:51 -36.523681 2.768243 BFGS: 295 16:11:52 -36.686299 2.723713 BFGS: 296 16:11:52 -36.845904 2.680178 BFGS: 297 16:11:52 -37.002568 2.637649 BFGS: 298 16:11:52 -37.156360 2.596136 BFGS: 299 16:11:52 -37.307352 2.555647 BFGS: 300 16:11:52 -37.455617 2.516189 BFGS: 301 16:11:53 -37.601226 2.477781 BFGS: 302 16:11:53 -37.744253 2.440423 BFGS: 303 16:11:53 -37.884772 2.404110 BFGS: 304 16:11:54 -38.022854 2.368839 BFGS: 305 16:11:54 -38.158572 2.334611 BFGS: 306 16:11:55 -38.291996 2.301421 BFGS: 307 16:11:55 -38.423198 2.269282 BFGS: 308 16:11:55 -38.552252 2.238172 BFGS: 309 16:11:56 -38.679227 2.208078 BFGS: 310 16:11:56 -38.804192 2.178989 BFGS: 311 16:11:56 -38.927215 2.150890 BFGS: 312 16:11:57 -39.048363 2.123767 BFGS: 313 16:11:57 -39.167703 2.097601 BFGS: 314 16:11:57 -39.285298 2.072372 BFGS: 315 16:11:57 -39.401213 2.048059 BFGS: 316 16:11:58 -39.515508 2.024637 BFGS: 317 16:11:58 -39.628244 2.002080 BFGS: 318 16:11:58 -39.739479 1.980361 BFGS: 319 16:11:58 -39.849268 1.959450 BFGS: 320 16:11:58 -39.957666 1.939317 BFGS: 321 16:11:58 -40.064725 1.919930 BFGS: 322 16:11:59 -40.170494 1.901255 BFGS: 323 16:11:59 -40.275022 1.883258 BFGS: 324 16:11:59 -40.378353 1.865905 BFGS: 325 16:11:59 -40.480530 1.849161 BFGS: 326 16:11:59 -40.581594 1.832990 BFGS: 327 16:11:59 -40.681582 1.817298 BFGS: 328 16:11:59 -40.780523 1.802014 BFGS: 329 16:11:59 -40.878446 1.787202 BFGS: 330 16:11:59 -40.975384 1.772829 BFGS: 331 16:11:59 -41.071366 1.758864 BFGS: 332 16:11:59 -41.166419 1.745277 BFGS: 333 16:12:00 -41.260568 1.732039 BFGS: 334 16:12:00 -41.353835 1.718895 BFGS: 335 16:12:00 -41.446225 1.705831 BFGS: 336 16:12:00 -41.537755 1.693045 BFGS: 337 16:12:00 -41.628443 1.680515 BFGS: 338 16:12:00 -41.718309 1.668223 BFGS: 339 16:12:00 -41.807368 1.656152 BFGS: 340 16:12:00 -41.895636 1.644288 BFGS: 341 16:12:00 -41.983126 1.632616 BFGS: 342 16:12:00 -42.069853 1.621127 BFGS: 343 16:12:00 -42.155830 1.609811 BFGS: 344 16:12:01 -42.241070 1.598659 BFGS: 345 16:12:01 -42.325585 1.587739 BFGS: 346 16:12:01 -42.409390 1.576999 BFGS: 347 16:12:01 -42.492497 1.566410 BFGS: 348 16:12:01 -42.574917 1.555967 BFGS: 349 16:12:02 -42.656661 1.545665 BFGS: 350 16:12:02 -42.737740 1.535501 BFGS: 351 16:12:03 -42.818163 1.525473 BFGS: 352 16:12:03 -42.897942 1.515577 BFGS: 353 16:12:03 -42.977086 1.505812 BFGS: 354 16:12:03 -43.055605 1.496175 BFGS: 355 16:12:04 -43.133509 1.486666 BFGS: 356 16:12:04 -43.210807 1.477281 BFGS: 357 16:12:04 -43.287510 1.468021 BFGS: 358 16:12:04 -43.363626 1.458882 BFGS: 359 16:12:05 -43.439166 1.449864 BFGS: 360 16:12:05 -43.514138 1.440967 BFGS: 361 16:12:05 -43.588552 1.432191 BFGS: 362 16:12:05 -43.662418 1.423531 BFGS: 363 16:12:05 -43.735749 1.415103 BFGS: 364 16:12:06 -43.808557 1.406794 BFGS: 365 16:12:06 -43.880851 1.398597 BFGS: 366 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0.060176 BFGS: 2404 16:18:27 -73.473261 0.058463 BFGS: 2405 16:18:27 -73.476507 0.056803 BFGS: 2406 16:18:27 -73.479675 0.055733 BFGS: 2407 16:18:28 -73.482768 0.054890 BFGS: 2408 16:18:28 -73.485791 0.054050 BFGS: 2409 16:18:28 -73.488749 0.053213 BFGS: 2410 16:18:28 -73.491644 0.052378 BFGS: 2411 16:18:28 -73.494479 0.051545 BFGS: 2412 16:18:29 -73.497257 0.050715 BFGS: 2413 16:18:29 -73.499980 0.049886 BFGS: 2414 16:18:29 -73.502651 0.049059 BFGS: 2415 16:18:29 -73.505270 0.048233 BFGS: 2416 16:18:30 -73.507839 0.047409 BFGS: 2417 16:18:30 -73.510360 0.046586 BFGS: 2418 16:18:30 -73.512834 0.045763 BFGS: 2419 16:18:30 -73.515262 0.044942 BFGS: 2420 16:18:30 -73.517645 0.044121 BFGS: 2421 16:18:31 -73.519983 0.043300 BFGS: 2422 16:18:31 -73.522278 0.042481 BFGS: 2423 16:18:31 -73.524530 0.041662 BFGS: 2424 16:18:31 -73.526740 0.040844 BFGS: 2425 16:18:31 -73.528909 0.040027 BFGS: 2426 16:18:31 -73.531037 0.039210 BFGS: 2427 16:18:32 -73.533124 0.038394 BFGS: 2428 16:18:32 -73.535170 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0.017201 BFGS: 2454 16:18:38 -73.574312 0.016382 BFGS: 2455 16:18:39 -73.575262 0.015563 BFGS: 2456 16:18:39 -73.576169 0.014744 BFGS: 2457 16:18:39 -73.577033 0.013924 BFGS: 2458 16:18:39 -73.577853 0.013104 BFGS: 2459 16:18:40 -73.578629 0.012283 BFGS: 2460 16:18:40 -73.579360 0.011462 BFGS: 2461 16:18:40 -73.580047 0.010640 BFGS: 2462 16:18:40 -73.580689 0.009817 BFGS: 2463 16:18:40 -73.581286 0.008994 BFGS: 2464 16:18:40 -73.581837 0.008170 BFGS: 2465 16:18:41 -73.582342 0.007786 BFGS: 2466 16:18:41 -73.582800 0.007413 BFGS: 2467 16:18:41 -73.583211 0.007018 BFGS: 2468 16:18:41 -73.583575 0.006598 BFGS: 2469 16:18:41 -73.583892 0.006151 BFGS: 2470 16:18:42 -73.584159 0.005672 BFGS: 2471 16:18:42 -73.584378 0.005157 BFGS: 2472 16:18:42 -73.584548 0.004596 BFGS: 2473 16:18:42 -73.584667 0.003971 BFGS: 2474 16:18:43 -73.584735 0.003245 BFGS: 2475 16:18:43 -73.584756 0.002669 BFGS: 2476 16:18:43 -73.584768 0.002317 BFGS: 2477 16:18:43 -73.584804 0.001149 BFGS: 2478 16:18:44 -73.584824 0.000808 BFGS: 2479 16:18:44 -73.584830 0.000752 BFGS: 2480 16:18:44 -73.584831 0.000730 BFGS: 2481 16:18:45 -73.584831 0.000664 BFGS: 2482 16:18:45 -73.584832 0.000486 BFGS: 2483 16:18:45 -73.584832 0.000342 BFGS: 2484 16:18:46 -73.584832 0.000408 BFGS: 2485 16:18:46 -73.584833 0.000352 BFGS: 2486 16:18:46 -73.584833 0.000257 BFGS: 2487 16:18:46 -73.584833 0.000124 BFGS: 2488 16:18:46 -73.584833 0.000023 BFGS: 2489 16:18:47 -73.584833 0.000015 BFGS: 2490 16:18:47 -73.584833 0.000015 BFGS: 2491 16:18:47 -73.584833 0.000013 BFGS: 2492 16:18:47 -73.584833 0.000007 BFGS: 2493 16:18:47 -73.584833 0.000002 BFGS: 2494 16:18:47 -73.584833 0.000001 BFGS: 2495 16:18:48 -73.584833 0.000000 BFGS: 2496 16:18:48 -73.584833 0.000000 Minimization converged after 2496 steps. Maximum force component: 5.836548266067478e-09 eV/Angstrom Maximum stress component: 1.674026897764337e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.06193728e-01 2.31119454e-33 0.00000000e+00] [6.93806272e-01 2.31107971e-33 0.00000000e+00] [9.43806272e-01 2.50000000e-01 2.50000000e-01] [5.56193728e-01 2.50000000e-01 2.50000000e-01] [3.06193728e-01 5.00000000e-01 5.00000000e-01] [6.93806272e-01 5.00000000e-01 5.00000000e-01] [9.43806272e-01 7.50000000e-01 7.50000000e-01] [5.56193728e-01 7.50000000e-01 7.50000000e-01] [8.06193728e-01 2.31106376e-33 5.00000000e-01] [1.93806272e-01 2.31111015e-33 5.00000000e-01] [4.43806272e-01 2.50000000e-01 7.50000000e-01] [5.61937280e-02 2.50000000e-01 7.50000000e-01] [8.06193728e-01 5.00000000e-01 0.00000000e+00] [1.93806272e-01 5.00000000e-01 0.00000000e+00] [4.43806272e-01 7.50000000e-01 2.50000000e-01] [5.61937280e-02 7.50000000e-01 2.50000000e-01] [0.00000000e+00 1.87227359e-01 0.00000000e+00] [0.00000000e+00 8.12772641e-01 0.00000000e+00] [2.50000000e-01 6.27726411e-02 2.50000000e-01] [2.50000000e-01 4.37227359e-01 2.50000000e-01] [0.00000000e+00 6.87227359e-01 5.00000000e-01] [0.00000000e+00 3.12772641e-01 5.00000000e-01] [2.50000000e-01 5.62772641e-01 7.50000000e-01] [2.50000000e-01 9.37227359e-01 7.50000000e-01] [5.00000000e-01 1.87227359e-01 5.00000000e-01] [5.00000000e-01 8.12772641e-01 5.00000000e-01] [7.50000000e-01 6.27726411e-02 7.50000000e-01] [7.50000000e-01 4.37227359e-01 7.50000000e-01] [5.00000000e-01 6.87227359e-01 0.00000000e+00] [5.00000000e-01 3.12772641e-01 0.00000000e+00] [7.50000000e-01 5.62772641e-01 2.50000000e-01] [7.50000000e-01 9.37227359e-01 2.50000000e-01]] cellpar = Cell([9.408319194922608, 14.654515301089265, 4.752548798534811]) forces = [[ 4.63865950e-31 2.89009355e-30 -1.17159373e-30] [ 0.00000000e+00 1.39988906e-30 -8.78695300e-32] [-2.78319570e-30 -2.16757016e-30 3.51478120e-31] [-1.85546380e-30 7.22523388e-31 7.02956240e-31] [ 1.85546380e-30 1.44504678e-30 0.00000000e+00] [-2.08739677e-30 1.80630847e-31 1.05443436e-30] [-4.17479355e-30 0.00000000e+00 -2.81182496e-30] [-2.31932975e-30 3.61261694e-30 -3.39762183e-30] [ 1.85546380e-30 7.22523388e-31 -4.68637493e-31] [-1.06181815e-30 -1.80630847e-30 -5.85796867e-31] [ 2.31932975e-31 -2.21272788e-30 -7.02956240e-31] [-2.43529624e-30 -7.67681100e-31 1.28875311e-30] [-2.78319570e-30 -6.32207964e-31 -3.51478120e-31] [-1.39159785e-30 -7.22523388e-31 9.37274987e-31] [-1.85546380e-30 -1.44504678e-30 -4.68637493e-31] [ 1.85546380e-30 -4.69640202e-30 4.68637493e-31] [ 4.99275726e-10 1.80630847e-30 -2.00635427e-30] [-4.99275726e-10 3.61261694e-31 -4.68637493e-31] [-4.99275726e-10 1.44504678e-30 4.68637493e-31] [ 4.99275726e-10 -1.44504678e-30 -3.51478120e-31] [ 4.99275726e-10 -7.22523388e-31 4.68637493e-31] [-4.99275726e-10 8.12838811e-31 -4.68637493e-31] [-4.99275726e-10 2.16757016e-30 -4.68637493e-31] [ 4.99275726e-10 7.22523388e-31 -4.68637493e-31] [ 4.99275726e-10 7.22523388e-31 -1.40591248e-30] [-4.99275726e-10 3.44327552e-31 -4.68637493e-31] [-4.99275726e-10 1.08378508e-30 4.68637493e-31] [ 4.99275726e-10 -1.08378508e-30 -4.10057807e-31] [ 4.99275726e-10 -1.44504678e-30 0.00000000e+00] [-4.99275726e-10 -7.22523388e-31 -2.34318747e-31] [-4.99275726e-10 1.44504678e-30 -2.34318747e-31] [ 4.99275726e-10 1.44504678e-30 -9.37274987e-31] [ 9.27731900e-31 -5.83654827e-09 -3.40494429e-31] [-9.27731900e-31 5.83654827e-09 -1.17159373e-30] [ 3.71092760e-30 5.83654827e-09 -2.34318747e-31] [ 1.85546380e-30 -5.83654827e-09 -1.40591248e-30] [-9.27731900e-31 -5.83654827e-09 4.68637493e-31] [-4.63865950e-31 5.83654827e-09 7.02956240e-31] [-1.85546380e-30 5.83654827e-09 0.00000000e+00] [-7.42185520e-30 -5.83654827e-09 -2.34318747e-31] [ 9.27731900e-31 -5.83654827e-09 7.02956240e-31] [ 9.27731900e-31 5.83654827e-09 -4.68637493e-31] [ 6.49412330e-30 5.83654827e-09 -1.17159373e-31] [-6.49412330e-30 -5.83654827e-09 -7.02956240e-31] [-1.85546380e-30 -5.83654827e-09 -1.05443436e-30] [ 5.56639140e-30 5.83654827e-09 2.34318747e-31] [ 9.27731900e-31 5.83654827e-09 -4.68637493e-31] [ 8.34958710e-30 -5.83654827e-09 -7.02956240e-31]] stress = [-5.07051975e-11 -8.48431717e-11 -1.67402690e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5330173472436954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0