element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_48_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2508', '1.1477432', '0.54880739', '0.53383947', '0.39942263', '0.38668341', '0.4158417', '0.34881125', '0.45181576'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.28383947 0. 0. ] [0.14942263 0. 0.5 ] [0. 0.13668341 0. ] [0.1658417 0.09881125 0.20181576]] spacegroup = 48 cell = [[8.2508, 0, 0], [0, 9.4698, 0], [0, 0, 4.5281]] ========================================= Step Time Energy fmax BFGS: 0 17:01:10 -125.739513 35.729513 BFGS: 1 17:01:10 -139.064971 19.579469 BFGS: 2 17:01:10 -148.564972 21.331924 BFGS: 3 17:01:10 -154.972258 17.078799 BFGS: 4 17:01:11 -160.831000 14.612186 BFGS: 5 17:01:11 -166.219981 14.346603 BFGS: 6 17:01:11 -170.067461 9.584420 BFGS: 7 17:01:12 -173.382527 7.097281 BFGS: 8 17:01:12 -175.202547 4.270112 BFGS: 9 17:01:12 -176.463408 4.791531 BFGS: 10 17:01:13 -177.680826 5.614188 BFGS: 11 17:01:13 -179.385858 7.224865 BFGS: 12 17:01:14 -181.525654 9.403620 BFGS: 13 17:01:14 -184.096074 11.583092 BFGS: 14 17:01:15 -186.996180 11.997959 BFGS: 15 17:01:16 -189.454009 4.286780 BFGS: 16 17:01:17 -189.662884 23.284167 BFGS: 17 17:01:18 -190.642659 5.766798 BFGS: 18 17:01:19 -191.174122 3.383170 BFGS: 19 17:01:19 -191.525587 3.365504 BFGS: 20 17:01:19 -191.847525 3.287698 BFGS: 21 17:01:20 -192.164603 3.192601 BFGS: 22 17:01:20 -192.492074 3.089321 BFGS: 23 17:01:20 -192.830506 3.277333 BFGS: 24 17:01:21 -193.173870 4.065081 BFGS: 25 17:01:21 -193.533612 4.794034 BFGS: 26 17:01:22 -193.917642 5.436951 BFGS: 27 17:01:23 -194.344266 6.004906 BFGS: 28 17:01:23 -194.831478 6.487358 BFGS: 29 17:01:23 -195.407429 6.883076 BFGS: 30 17:01:24 -196.085842 7.160588 BFGS: 31 17:01:24 -196.872389 7.314478 BFGS: 32 17:01:24 -197.786460 7.339638 BFGS: 33 17:01:25 -198.839588 7.244902 BFGS: 34 17:01:25 -200.040074 7.042153 BFGS: 35 17:01:26 -201.389905 6.750958 BFGS: 36 17:01:27 -202.875287 6.397435 BFGS: 37 17:01:27 -204.476827 5.997373 BFGS: 38 17:01:28 -206.162396 5.594505 BFGS: 39 17:01:28 -207.891712 5.214952 BFGS: 40 17:01:29 -209.608455 5.100451 BFGS: 41 17:01:29 -211.058291 5.045729 BFGS: 42 17:01:30 -212.652313 5.124255 BFGS: 43 17:01:30 -213.853779 4.960212 BFGS: 44 17:01:31 -214.947568 4.808484 BFGS: 45 17:01:32 -215.849969 4.803444 BFGS: 46 17:01:32 -216.625696 4.919510 BFGS: 47 17:01:33 -217.290207 5.043641 BFGS: 48 17:01:33 -217.874707 5.142755 BFGS: 49 17:01:34 -218.397386 5.216010 BFGS: 50 17:01:34 -218.874784 5.254596 BFGS: 51 17:01:35 -219.316751 5.257881 BFGS: 52 17:01:35 -219.731048 5.229763 BFGS: 53 17:01:35 -220.121850 5.170947 BFGS: 54 17:01:36 -220.492661 5.082002 BFGS: 55 17:01:36 -220.845302 4.962802 BFGS: 56 17:01:37 -221.181257 4.827765 BFGS: 57 17:01:37 -221.500592 4.665700 BFGS: 58 17:01:38 -221.803847 4.483098 BFGS: 59 17:01:38 -222.091777 4.291216 BFGS: 60 17:01:39 -222.364123 4.078105 BFGS: 61 17:01:39 -222.621452 3.860518 BFGS: 62 17:01:40 -222.863673 3.642998 BFGS: 63 17:01:40 -223.091504 3.401070 BFGS: 64 17:01:41 -223.304168 3.155461 BFGS: 65 17:01:41 -223.502740 2.899793 BFGS: 66 17:01:42 -223.686844 2.642723 BFGS: 67 17:01:43 -223.857904 2.378450 BFGS: 68 17:01:43 -224.015725 2.118695 BFGS: 69 17:01:44 -224.162072 1.851551 BFGS: 70 17:01:45 -224.296560 1.593679 BFGS: 71 17:01:46 -224.421353 1.381551 BFGS: 72 17:01:47 -224.535816 1.432529 BFGS: 73 17:01:48 -224.642842 1.457821 BFGS: 74 17:01:49 -224.741494 1.499118 BFGS: 75 17:01:50 -224.834180 1.510700 BFGS: 76 17:01:50 -224.920283 1.538863 BFGS: 77 17:01:51 -225.002387 1.533747 BFGS: 78 17:01:51 -225.079822 1.544025 BFGS: 79 17:01:51 -225.155066 1.524029 BFGS: 80 17:01:52 -225.226805 1.515404 BFGS: 81 17:01:52 -225.297185 1.478431 BFGS: 82 17:01:52 -225.365740 1.447076 BFGS: 83 17:01:52 -225.433249 1.394541 BFGS: 84 17:01:53 -225.499739 1.338896 BFGS: 85 17:01:53 -225.565828 1.266095 BFGS: 86 17:01:53 -225.631374 1.321613 BFGS: 87 17:01:54 -225.696747 1.382527 BFGS: 88 17:01:54 -225.761837 1.424806 BFGS: 89 17:01:54 -225.826960 1.448006 BFGS: 90 17:01:55 -225.891878 1.480060 BFGS: 91 17:01:55 -225.956690 1.534831 BFGS: 92 17:01:56 -226.021348 1.581461 BFGS: 93 17:01:56 -226.085854 1.619332 BFGS: 94 17:01:56 -226.150147 1.649054 BFGS: 95 17:01:57 -226.214198 1.670733 BFGS: 96 17:01:57 -226.277954 1.685205 BFGS: 97 17:01:58 -226.341387 1.693174 BFGS: 98 17:01:58 -226.404658 1.695826 BFGS: 99 17:01:58 -226.467341 1.693387 BFGS: 100 17:01:59 -226.529675 1.688923 BFGS: 101 17:01:59 -226.591860 1.683469 BFGS: 102 17:02:00 -226.654951 1.679764 BFGS: 103 17:02:00 -226.716344 1.682582 BFGS: 104 17:02:01 -226.777947 1.678116 BFGS: 105 17:02:01 -226.839982 1.668218 BFGS: 106 17:02:02 -226.902308 1.663576 BFGS: 107 17:02:03 -226.965007 1.651655 BFGS: 108 17:02:03 -227.027841 1.639557 BFGS: 109 17:02:04 -227.090844 1.627631 BFGS: 110 17:02:04 -227.154033 1.615583 BFGS: 111 17:02:05 -227.217418 1.638969 BFGS: 112 17:02:05 -227.281002 1.723974 BFGS: 113 17:02:06 -227.344877 1.799895 BFGS: 114 17:02:07 -227.408776 1.883748 BFGS: 115 17:02:07 -227.472774 1.964914 BFGS: 116 17:02:08 -227.536984 2.026495 BFGS: 117 17:02:09 -227.602027 2.105688 BFGS: 118 17:02:10 -227.667217 2.180933 BFGS: 119 17:02:10 -227.732344 2.254581 BFGS: 120 17:02:11 -227.797562 2.336350 BFGS: 121 17:02:12 -227.862772 2.416649 BFGS: 122 17:02:12 -227.927986 2.497630 BFGS: 123 17:02:13 -227.993045 2.578775 BFGS: 124 17:02:14 -228.057842 2.660335 BFGS: 125 17:02:15 -228.122252 2.742271 BFGS: 126 17:02:16 -228.186191 2.824210 BFGS: 127 17:02:16 -228.249529 2.907299 BFGS: 128 17:02:17 -228.312251 2.990884 BFGS: 129 17:02:18 -228.374213 3.076120 BFGS: 130 17:02:19 -228.434334 3.183931 BFGS: 131 17:02:20 -228.492491 3.348881 BFGS: 132 17:02:20 -228.548751 3.514561 BFGS: 133 17:02:21 -228.603372 3.680203 BFGS: 134 17:02:21 -228.657194 3.848254 BFGS: 135 17:02:22 -228.711121 4.020467 BFGS: 136 17:02:23 -228.766259 4.187758 BFGS: 137 17:02:24 -228.820027 4.356600 BFGS: 138 17:02:24 -228.872875 4.532866 BFGS: 139 17:02:24 -228.925537 4.708404 BFGS: 140 17:02:25 -228.977825 4.887338 BFGS: 141 17:02:25 -229.030487 5.058245 BFGS: 142 17:02:25 -229.084705 5.241022 BFGS: 143 17:02:25 -229.139948 5.409212 BFGS: 144 17:02:25 -229.196069 5.578938 BFGS: 145 17:02:25 -229.253740 5.746288 BFGS: 146 17:02:25 -229.314672 5.903599 BFGS: 147 17:02:25 -229.378416 6.060511 BFGS: 148 17:02:26 -229.445271 6.213475 BFGS: 149 17:02:26 -229.516340 6.367159 BFGS: 150 17:02:26 -229.594247 6.504554 BFGS: 151 17:02:26 -229.678159 6.635263 BFGS: 152 17:02:26 -229.769249 6.763264 BFGS: 153 17:02:26 -229.869155 6.888339 BFGS: 154 17:02:26 -229.979889 7.010206 BFGS: 155 17:02:26 -230.103968 7.129494 BFGS: 156 17:02:26 -230.244763 7.247411 BFGS: 157 17:02:26 -230.406560 7.366841 BFGS: 158 17:02:27 -230.593969 7.485688 BFGS: 159 17:02:27 -230.813979 7.614114 BFGS: 160 17:02:27 -231.075058 7.754051 BFGS: 161 17:02:27 -231.387081 7.910936 BFGS: 162 17:02:27 -231.760267 8.093911 BFGS: 163 17:02:27 -232.199739 8.312621 BFGS: 164 17:02:27 -232.696506 8.564323 BFGS: 165 17:02:27 -233.201584 8.869174 BFGS: 166 17:02:27 -233.645578 9.204214 BFGS: 167 17:02:28 -233.993243 9.473867 BFGS: 168 17:02:28 -234.270037 9.587378 BFGS: 169 17:02:28 -234.524940 9.560311 BFGS: 170 17:02:28 -234.780440 9.428431 BFGS: 171 17:02:28 -235.039260 9.222461 BFGS: 172 17:02:28 -235.298678 8.973345 BFGS: 173 17:02:29 -235.555271 8.704571 BFGS: 174 17:02:30 -235.805926 8.430485 BFGS: 175 17:02:31 -236.048170 8.158805 BFGS: 176 17:02:31 -236.280307 7.893192 BFGS: 177 17:02:32 -236.501412 7.635034 BFGS: 178 17:02:33 -236.711245 7.384588 BFGS: 179 17:02:33 -236.910117 7.141650 BFGS: 180 17:02:34 -237.098984 6.905929 BFGS: 181 17:02:34 -237.278456 6.758799 BFGS: 182 17:02:35 -237.450138 6.754197 BFGS: 183 17:02:35 -237.615128 6.749977 BFGS: 184 17:02:36 -237.774682 6.746042 BFGS: 185 17:02:36 -237.930186 6.742477 BFGS: 186 17:02:37 -238.082576 6.738526 BFGS: 187 17:02:37 -238.233097 6.734798 BFGS: 188 17:02:38 -238.382518 6.731093 BFGS: 189 17:02:38 -238.531787 6.730306 BFGS: 190 17:02:39 -238.681720 6.728872 BFGS: 191 17:02:39 -238.831911 6.724290 BFGS: 192 17:02:40 -238.983693 6.725820 BFGS: 193 17:02:40 -239.136199 6.719479 BFGS: 194 17:02:40 -239.290046 6.713241 BFGS: 195 17:02:41 -239.444965 6.706540 BFGS: 196 17:02:41 -239.593544 6.704163 BFGS: 197 17:02:42 -239.828454 6.683887 BFGS: 198 17:02:43 -240.066186 6.662548 BFGS: 199 17:02:44 -240.304719 6.646278 BFGS: 200 17:02:45 -240.546891 6.624357 BFGS: 201 17:02:46 -240.792233 6.600174 BFGS: 202 17:02:47 -241.039275 6.578432 BFGS: 203 17:02:47 -241.290502 6.552665 BFGS: 204 17:02:47 -241.543870 6.525966 BFGS: 205 17:02:47 -241.801619 6.499957 BFGS: 206 17:02:47 -242.062453 6.473871 BFGS: 207 17:02:47 -242.327302 6.447860 BFGS: 208 17:02:48 -242.596995 6.422358 BFGS: 209 17:02:48 -242.871641 6.396911 BFGS: 210 17:02:49 -243.152011 6.372604 BFGS: 211 17:02:49 -243.438696 6.342849 BFGS: 212 17:02:50 -243.731476 6.321100 BFGS: 213 17:02:50 -244.032070 6.434635 BFGS: 214 17:02:50 -244.341119 6.772244 BFGS: 215 17:02:50 -244.659660 7.113315 BFGS: 216 17:02:51 -244.988132 7.454028 BFGS: 217 17:02:51 -245.327533 7.793636 BFGS: 218 17:02:51 -245.678246 8.126525 BFGS: 219 17:02:51 -246.043055 8.455524 BFGS: 220 17:02:52 -246.424210 8.780495 BFGS: 221 17:02:53 -246.820751 9.100612 BFGS: 222 17:02:54 -247.233146 9.412871 BFGS: 223 17:02:55 -247.663197 9.713851 BFGS: 224 17:02:56 -248.113906 10.003704 BFGS: 225 17:02:57 -248.583477 10.277672 BFGS: 226 17:02:58 -249.078176 10.538250 BFGS: 227 17:02:58 -249.597497 10.783153 BFGS: 228 17:02:59 -250.142658 11.009806 BFGS: 229 17:03:00 -250.715050 11.217604 BFGS: 230 17:03:00 -251.316063 11.404762 BFGS: 231 17:03:00 -251.947120 11.570815 BFGS: 232 17:03:01 -252.609537 11.714647 BFGS: 233 17:03:01 -253.304877 11.836144 BFGS: 234 17:03:02 -254.031748 11.934816 BFGS: 235 17:03:03 -254.795132 12.010576 BFGS: 236 17:03:03 -255.594557 12.065309 BFGS: 237 17:03:04 -256.431373 12.099113 BFGS: 238 17:03:05 -257.304480 12.112885 BFGS: 239 17:03:06 -258.214464 12.104578 BFGS: 240 17:03:06 -259.161826 12.079278 BFGS: 241 17:03:07 -260.144272 12.034700 BFGS: 242 17:03:07 -261.166038 11.980103 BFGS: 243 17:03:07 -262.225554 12.267811 BFGS: 244 17:03:07 -263.322618 12.551509 BFGS: 245 17:03:08 -264.455171 12.826427 BFGS: 246 17:03:09 -265.624340 13.100216 BFGS: 247 17:03:09 -266.828752 13.371429 BFGS: 248 17:03:10 -268.068224 13.659000 BFGS: 249 17:03:10 -269.337052 13.922381 BFGS: 250 17:03:10 -270.642649 14.198076 BFGS: 251 17:03:10 -271.978043 14.456508 BFGS: 252 17:03:11 -273.346800 14.713920 BFGS: 253 17:03:11 -274.746247 14.981179 BFGS: 254 17:03:11 -276.171374 15.241778 BFGS: 255 17:03:12 -277.627714 15.493603 BFGS: 256 17:03:12 -279.114821 15.765741 BFGS: 257 17:03:12 -280.622785 16.003449 BFGS: 258 17:03:13 -282.162521 16.255426 BFGS: 259 17:03:13 -283.721471 16.504996 BFGS: 260 17:03:13 -285.301216 16.743987 BFGS: 261 17:03:14 -286.903127 16.974271 BFGS: 262 17:03:14 -288.532968 17.196764 BFGS: 263 17:03:15 -290.185538 17.417433 BFGS: 264 17:03:15 -291.859377 17.651048 BFGS: 265 17:03:16 -293.546583 17.867949 BFGS: 266 17:03:16 -295.254942 18.075500 BFGS: 267 17:03:16 -296.987114 18.284843 BFGS: 268 17:03:16 -298.736243 18.526732 BFGS: 269 17:03:17 -300.490446 18.727360 BFGS: 270 17:03:17 -302.268824 18.926293 BFGS: 271 17:03:17 -304.065047 19.153530 BFGS: 272 17:03:17 -305.859666 19.290403 BFGS: 273 17:03:17 -307.671085 19.473711 BFGS: 274 17:03:17 -309.501135 19.648384 BFGS: 275 17:03:17 -311.346919 19.816817 BFGS: 276 17:03:17 -313.204978 19.982160 BFGS: 277 17:03:17 -315.073768 20.142658 BFGS: 278 17:03:17 -316.952518 20.307561 BFGS: 279 17:03:17 -318.835728 20.459370 BFGS: 280 17:03:17 -320.730499 20.623269 BFGS: 281 17:03:17 -322.631544 20.794600 BFGS: 282 17:03:17 -324.530930 20.947271 BFGS: 283 17:03:17 -326.445709 21.078798 BFGS: 284 17:03:17 -328.368427 21.216299 BFGS: 285 17:03:17 -330.295274 21.351001 BFGS: 286 17:03:17 -332.224250 21.481556 BFGS: 287 17:03:18 -334.153885 21.586459 BFGS: 288 17:03:18 -336.100564 21.727913 BFGS: 289 17:03:18 -338.035246 21.848200 BFGS: 290 17:03:18 -339.971064 21.949604 BFGS: 291 17:03:18 -341.910066 22.027742 BFGS: 292 17:03:18 -343.851231 22.100413 BFGS: 293 17:03:18 -345.790954 22.166347 BFGS: 294 17:03:18 -347.727966 22.225448 BFGS: 295 17:03:18 -349.661955 22.295901 BFGS: 296 17:03:18 -351.588529 22.340547 BFGS: 297 17:03:18 -353.512512 22.380824 BFGS: 298 17:03:18 -355.430595 22.421558 BFGS: 299 17:03:18 -357.339536 22.449526 BFGS: 300 17:03:18 -359.243869 22.496564 BFGS: 301 17:03:18 -361.155342 22.556451 BFGS: 302 17:03:18 -363.043133 22.601965 BFGS: 303 17:03:18 -364.927084 22.638312 BFGS: 304 17:03:19 -366.801019 22.655958 BFGS: 305 17:03:19 -368.672595 22.679025 BFGS: 306 17:03:19 -370.534556 22.710502 BFGS: 307 17:03:19 -372.398333 22.744812 BFGS: 308 17:03:19 -374.247384 22.778766 BFGS: 309 17:03:19 -376.091435 22.838990 BFGS: 310 17:03:19 -377.931390 22.918858 BFGS: 311 17:03:19 -379.782505 22.993831 BFGS: 312 17:03:19 -381.628783 23.101466 BFGS: 313 17:03:19 -383.494977 23.214155 BFGS: 314 17:03:19 -385.360467 23.339465 BFGS: 315 17:03:19 -387.242235 23.490047 BFGS: 316 17:03:19 -389.143201 23.666150 BFGS: 317 17:03:20 -391.068696 23.897281 BFGS: 318 17:03:20 -393.034228 24.137364 BFGS: 319 17:03:20 -395.017553 24.412707 BFGS: 320 17:03:20 -397.044110 24.731906 BFGS: 321 17:03:20 -399.111035 25.050228 BFGS: 322 17:03:20 -401.200877 25.406106 BFGS: 323 17:03:20 -403.338913 25.792737 BFGS: 324 17:03:20 -405.512977 26.187332 BFGS: 325 17:03:20 -407.721604 26.609674 BFGS: 326 17:03:20 -409.974121 27.072987 BFGS: 327 17:03:21 -412.271858 27.534074 BFGS: 328 17:03:21 -414.599606 27.986003 BFGS: 329 17:03:21 -416.960117 28.448712 BFGS: 330 17:03:21 -419.358728 28.924065 BFGS: 331 17:03:21 -421.794942 29.378527 BFGS: 332 17:03:21 -424.255649 29.814714 BFGS: 333 17:03:21 -426.743268 30.226680 BFGS: 334 17:03:21 -429.252687 30.601816 BFGS: 335 17:03:21 -431.778474 30.980562 BFGS: 336 17:03:21 -434.322713 31.238706 BFGS: 337 17:03:21 -436.860224 31.442469 BFGS: 338 17:03:21 -439.391368 31.482970 BFGS: 339 17:03:21 -441.912110 31.474807 BFGS: 340 17:03:21 -444.450133 31.247714 BFGS: 341 17:03:21 -447.112256 30.967589 BFGS: 342 17:03:21 -449.864780 30.455064 BFGS: 343 17:03:21 -452.801011 29.701679 BFGS: 344 17:03:21 -455.969697 28.759806 BFGS: 345 17:03:21 -458.352582 27.884341 BFGS: 346 17:03:22 -460.197956 27.191028 BFGS: 347 17:03:22 -461.770016 26.620199 BFGS: 348 17:03:22 -463.171375 26.134174 BFGS: 349 17:03:22 -464.473875 25.597103 BFGS: 350 17:03:22 -465.666113 25.141750 BFGS: 351 17:03:22 -466.805459 24.739883 BFGS: 352 17:03:22 -467.896583 24.311311 BFGS: 353 17:03:22 -468.938883 23.914500 BFGS: 354 17:03:22 -469.947495 23.535241 BFGS: 355 17:03:22 -470.931752 23.196824 BFGS: 356 17:03:22 -471.896137 22.829137 BFGS: 357 17:03:22 -472.829146 22.519258 BFGS: 358 17:03:22 -473.759912 22.177416 BFGS: 359 17:03:22 -474.662024 21.900081 BFGS: 360 17:03:22 -475.568322 21.589333 BFGS: 361 17:03:22 -476.449086 21.351064 BFGS: 362 17:03:22 -477.340660 21.073487 BFGS: 363 17:03:22 -478.210501 20.872817 BFGS: 364 17:03:22 -479.094014 20.635391 BFGS: 365 17:03:22 -480.018620 20.182935 BFGS: 366 17:03:22 -480.966545 19.770746 BFGS: 367 17:03:23 -481.961859 19.359236 BFGS: 368 17:03:23 -483.012375 18.928741 BFGS: 369 17:03:23 -484.110473 18.514264 BFGS: 370 17:03:23 -485.258726 18.087363 BFGS: 371 17:03:23 -486.446379 17.644469 BFGS: 372 17:03:23 -487.667438 17.219969 BFGS: 373 17:03:23 -488.911937 16.816081 BFGS: 374 17:03:23 -490.168049 16.446874 BFGS: 375 17:03:23 -491.422956 16.185795 BFGS: 376 17:03:23 -492.655773 15.984618 BFGS: 377 17:03:23 -493.852194 15.833364 BFGS: 378 17:03:23 -494.989445 15.794162 BFGS: 379 17:03:23 -496.014239 15.935637 BFGS: 380 17:03:23 -497.107964 15.785724 BFGS: 381 17:03:23 -498.061304 15.830874 BFGS: 382 17:03:23 -499.071612 15.636455 BFGS: 383 17:03:23 -499.985179 15.535460 BFGS: 384 17:03:23 -500.912540 15.278167 BFGS: 385 17:03:23 -501.783271 15.051428 BFGS: 386 17:03:23 -502.646100 14.729841 BFGS: 387 17:03:24 -503.464879 14.414406 BFGS: 388 17:03:24 -504.268368 14.025346 BFGS: 389 17:03:24 -505.030568 13.638105 BFGS: 390 17:03:24 -505.775156 13.181500 BFGS: 391 17:03:24 -506.476548 12.733236 BFGS: 392 17:03:24 -507.161526 12.206165 BFGS: 393 17:03:24 -507.796704 11.708895 BFGS: 394 17:03:24 -508.422389 11.099253 BFGS: 395 17:03:24 -508.983192 10.575060 BFGS: 396 17:03:24 -509.552960 9.850151 BFGS: 397 17:03:24 -510.031398 9.339751 BFGS: 398 17:03:24 -510.538564 8.505230 BFGS: 399 17:03:24 -510.947324 7.923437 BFGS: 400 17:03:24 -511.361044 7.121637 BFGS: 401 17:03:24 -511.707298 6.723152 BFGS: 402 17:03:24 -512.032073 6.718787 BFGS: 403 17:03:24 -512.304038 6.694816 BFGS: 404 17:03:24 -512.542701 6.695487 BFGS: 405 17:03:24 -512.733012 6.687919 BFGS: 406 17:03:25 -512.886944 6.718757 BFGS: 407 17:03:25 -512.994758 6.735710 BFGS: 408 17:03:25 -513.068476 7.048609 BFGS: 409 17:03:25 -513.102868 7.651401 BFGS: 410 17:03:25 -513.117961 7.803706 BFGS: 411 17:03:25 -513.128140 7.879771 BFGS: 412 17:03:25 -513.146696 8.265040 BFGS: 413 17:03:25 -513.151118 8.583622 BFGS: 414 17:03:25 -513.153320 8.729979 BFGS: 415 17:03:25 -513.154374 8.803927 BFGS: 416 17:03:25 -513.154960 8.836048 BFGS: 417 17:03:25 -513.155282 8.848577 BFGS: 418 17:03:25 -513.155539 8.843303 BFGS: 419 17:03:25 -513.155628 8.833516 BFGS: 420 17:03:25 -513.155670 8.819503 BFGS: 421 17:03:25 -513.155672 8.818774 BFGS: 422 17:03:25 -513.155771 8.812943 BFGS: 423 17:03:25 -513.156742 8.774887 BFGS: 424 17:03:25 -513.158623 8.725592 BFGS: 425 17:03:25 -513.164165 8.625975 BFGS: 426 17:03:26 -513.177827 8.438902 BFGS: 427 17:03:26 -513.212086 8.065504 BFGS: 428 17:03:26 -513.275261 8.138341 BFGS: 429 17:03:26 -513.361847 8.018613 BFGS: 430 17:03:26 -513.472068 7.684347 BFGS: 431 17:03:26 -513.600758 7.096718 BFGS: 432 17:03:26 -513.731107 6.113433 BFGS: 433 17:03:26 -513.789263 5.269801 BFGS: 434 17:03:26 -513.805551 4.804051 BFGS: 435 17:03:26 -513.807719 4.746119 BFGS: 436 17:03:26 -513.807950 4.772305 BFGS: 437 17:03:26 -513.807972 4.783699 BFGS: 438 17:03:26 -513.807985 4.799167 BFGS: 439 17:03:26 -513.807988 4.800963 BFGS: 440 17:03:26 -513.808028 4.818562 BFGS: 441 17:03:26 -513.808101 4.837974 BFGS: 442 17:03:26 -513.808325 4.875068 BFGS: 443 17:03:26 -513.808879 4.931747 BFGS: 444 17:03:26 -513.810364 5.026005 BFGS: 445 17:03:26 -513.814222 5.178234 BFGS: 446 17:03:26 -513.824376 5.428339 BFGS: 447 17:03:27 -513.851034 5.841040 BFGS: 448 17:03:27 -513.921466 6.535264 BFGS: 449 17:03:27 -514.025965 7.121329 BFGS: 450 17:03:27 -514.164243 7.620235 BFGS: 451 17:03:27 -514.333102 8.067875 BFGS: 452 17:03:27 -514.524045 8.464447 BFGS: 453 17:03:27 -514.736585 8.843574 BFGS: 454 17:03:27 -514.966421 9.195887 BFGS: 455 17:03:27 -515.211038 9.533114 BFGS: 456 17:03:27 -515.469422 9.858166 BFGS: 457 17:03:27 -515.738475 10.181064 BFGS: 458 17:03:27 -516.026239 10.503427 BFGS: 459 17:03:27 -516.328608 10.805364 BFGS: 460 17:03:28 -516.647751 11.095589 BFGS: 461 17:03:29 -516.984749 11.394901 BFGS: 462 17:03:29 -517.348805 11.683036 BFGS: 463 17:03:30 -517.739258 11.970455 BFGS: 464 17:03:30 -518.163735 12.248700 BFGS: 465 17:03:30 -518.624345 12.518930 BFGS: 466 17:03:31 -519.119677 12.774491 BFGS: 467 17:03:31 -519.676904 12.998094 BFGS: 468 17:03:32 -520.297452 13.189393 BFGS: 469 17:03:32 -520.986002 13.339523 BFGS: 470 17:03:33 -521.754642 13.433724 BFGS: 471 17:03:33 -522.612774 13.454577 BFGS: 472 17:03:33 -523.570318 13.380275 BFGS: 473 17:03:34 -524.496197 13.210761 BFGS: 474 17:03:35 -525.392629 12.954204 BFGS: 475 17:03:35 -526.263155 12.615035 BFGS: 476 17:03:35 -527.106400 12.198698 BFGS: 477 17:03:35 -527.919131 11.725175 BFGS: 478 17:03:35 -528.694440 11.176696 BFGS: 479 17:03:35 -529.426623 10.572139 BFGS: 480 17:03:35 -530.116653 9.935126 BFGS: 481 17:03:35 -530.755326 9.257712 BFGS: 482 17:03:36 -531.345737 8.546261 BFGS: 483 17:03:36 -531.885179 7.826812 BFGS: 484 17:03:36 -532.372862 7.108124 BFGS: 485 17:03:36 -532.811499 6.400917 BFGS: 486 17:03:36 -533.203688 5.702277 BFGS: 487 17:03:36 -533.553164 5.029082 BFGS: 488 17:03:36 -533.862251 4.381600 BFGS: 489 17:03:36 -534.133764 3.760651 BFGS: 490 17:03:36 -534.369332 3.165816 BFGS: 491 17:03:36 -534.570254 2.595646 BFGS: 492 17:03:36 -534.736897 2.049718 BFGS: 493 17:03:36 -534.869845 1.521527 BFGS: 494 17:03:36 -534.967965 1.050470 BFGS: 495 17:03:36 -535.032986 0.642145 BFGS: 496 17:03:36 -535.062858 0.198707 BFGS: 497 17:03:36 -535.065347 0.117866 BFGS: 498 17:03:37 -535.066130 0.083000 BFGS: 499 17:03:37 -535.066719 0.033647 BFGS: 500 17:03:37 -535.066782 0.020071 BFGS: 501 17:03:37 -535.066788 0.009381 BFGS: 502 17:03:37 -535.066790 0.003190 BFGS: 503 17:03:37 -535.066790 0.000611 BFGS: 504 17:03:37 -535.066790 0.000373 BFGS: 505 17:03:37 -535.066790 0.000069 BFGS: 506 17:03:38 -535.066790 0.000008 BFGS: 507 17:03:38 -535.066790 0.000001 BFGS: 508 17:03:38 -535.066790 0.000000 BFGS: 509 17:03:38 -535.066790 0.000000 Minimization converged after 509 steps. Maximum force component: 2.562683405760158e-09 eV/Angstrom Maximum stress component: 9.568956296541862e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.49986075e-01 0.00000000e+00 7.92645656e-35] [7.50013925e-01 3.96209562e-35 0.00000000e+00] [2.50013925e-01 5.00000000e-01 5.00000000e-01] [7.49986075e-01 5.00000000e-01 5.00000000e-01] [2.50013925e-01 3.00072414e-33 5.00000000e-01] [7.49986075e-01 3.07250787e-33 5.00000000e-01] [2.49986075e-01 5.00000000e-01 0.00000000e+00] [7.50013925e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 2.50000000e-01 0.00000000e+00] [0.00000000e+00 7.50000000e-01 0.00000000e+00] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 1.29401023e-01 2.50000000e-01] [2.50000000e-01 8.70598977e-01 2.50000000e-01] [2.50000000e-01 1.29401023e-01 7.50000000e-01] [7.50000000e-01 8.70598977e-01 7.50000000e-01] [7.50000000e-01 3.70598977e-01 2.50000000e-01] [2.50000000e-01 6.29401023e-01 2.50000000e-01] [2.50000000e-01 3.70598977e-01 7.50000000e-01] [7.50000000e-01 6.29401023e-01 7.50000000e-01]] cellpar = Cell([2.4778954428753504, 9.874177445338455, 4.28365222457212]) forces = [[-4.54471201e-29 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -2.33680577e-29 -1.35168231e-29] [ 0.00000000e+00 0.00000000e+00 1.35168231e-29] [ 0.00000000e+00 -2.33680577e-29 -4.22400721e-31] [-2.56268341e-09 3.11574102e-29 -2.70336462e-29] [ 2.56268341e-09 7.01041730e-29 -6.75841154e-30] [ 2.56268341e-09 -3.11574102e-29 2.70336462e-29] [-2.56268341e-09 -6.23148205e-29 0.00000000e+00] [-1.95631238e-10 7.78935256e-30 -1.01376173e-29] [ 1.95631238e-10 -3.11574102e-29 0.00000000e+00] [ 1.95631238e-10 0.00000000e+00 0.00000000e+00] [-1.95631238e-10 3.11574102e-29 0.00000000e+00] [ 0.00000000e+00 7.71422892e-10 0.00000000e+00] [ 0.00000000e+00 -7.71422892e-10 0.00000000e+00] [ 0.00000000e+00 -7.71422892e-10 0.00000000e+00] [ 0.00000000e+00 7.71422892e-10 0.00000000e+00] [-1.66987176e-09 -1.86284546e-09 -1.20250693e-09] [ 1.66987176e-09 1.86284546e-09 -1.20250693e-09] [ 1.66987176e-09 -1.86284546e-09 1.20250693e-09] [-1.66987176e-09 1.86284546e-09 1.20250693e-09] [ 1.66987176e-09 1.86284546e-09 1.20250693e-09] [-1.66987176e-09 -1.86284546e-09 1.20250693e-09] [-1.66987176e-09 1.86284546e-09 -1.20250693e-09] [ 1.66987176e-09 -1.86284546e-09 -1.20250693e-09]] stress = [-4.42824767e-11 -4.14745069e-11 9.56895630e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -22.29444958930884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_48_eghi_m, while relaxed is A2B_oC24_66_ceg_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.