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 12:30:37 -125.739513 35.729513 BFGS: 1 12:30:37 -139.064971 19.579469 BFGS: 2 12:30:38 -148.564972 21.331924 BFGS: 3 12:30:38 -154.972258 17.078799 BFGS: 4 12:30:39 -160.831000 14.612186 BFGS: 5 12:30:39 -166.219981 14.346603 BFGS: 6 12:30:40 -170.067461 9.584420 BFGS: 7 12:30:40 -173.382527 7.097281 BFGS: 8 12:30:41 -175.202547 4.270112 BFGS: 9 12:30:42 -176.463408 4.791531 BFGS: 10 12:30:42 -177.680826 5.614188 BFGS: 11 12:30:43 -179.385858 7.224865 BFGS: 12 12:30:44 -181.525654 9.403620 BFGS: 13 12:30:44 -184.096074 11.583092 BFGS: 14 12:30:45 -186.996180 11.997959 BFGS: 15 12:30:45 -189.454009 4.286780 BFGS: 16 12:30:46 -189.662884 23.284167 BFGS: 17 12:30:46 -190.642659 5.766798 BFGS: 18 12:30:47 -191.174122 3.383170 BFGS: 19 12:30:47 -191.525587 3.365504 BFGS: 20 12:30:48 -191.847525 3.287698 BFGS: 21 12:30:49 -192.164603 3.192601 BFGS: 22 12:30:49 -192.492074 3.089321 BFGS: 23 12:30:50 -192.830506 3.277333 BFGS: 24 12:30:50 -193.173870 4.065081 BFGS: 25 12:30:51 -193.533612 4.794034 BFGS: 26 12:30:51 -193.917642 5.436951 BFGS: 27 12:30:52 -194.344266 6.004906 BFGS: 28 12:30:52 -194.831478 6.487358 BFGS: 29 12:30:53 -195.407429 6.883076 BFGS: 30 12:30:54 -196.085842 7.160588 BFGS: 31 12:30:54 -196.872389 7.314478 BFGS: 32 12:30:55 -197.786460 7.339638 BFGS: 33 12:30:55 -198.839588 7.244902 BFGS: 34 12:30:56 -200.040074 7.042153 BFGS: 35 12:30:57 -201.389905 6.750958 BFGS: 36 12:30:57 -202.875287 6.397435 BFGS: 37 12:30:58 -204.476827 5.997373 BFGS: 38 12:30:59 -206.162396 5.594505 BFGS: 39 12:30:59 -207.891712 5.214952 BFGS: 40 12:31:00 -209.608455 5.100451 BFGS: 41 12:31:01 -211.058291 5.045729 BFGS: 42 12:31:01 -212.652313 5.124255 BFGS: 43 12:31:02 -213.853779 4.960212 BFGS: 44 12:31:02 -214.947568 4.808484 BFGS: 45 12:31:03 -215.849969 4.803444 BFGS: 46 12:31:04 -216.625696 4.919510 BFGS: 47 12:31:04 -217.290207 5.043641 BFGS: 48 12:31:05 -217.874707 5.142755 BFGS: 49 12:31:06 -218.397386 5.216010 BFGS: 50 12:31:06 -218.874784 5.254596 BFGS: 51 12:31:07 -219.316751 5.257881 BFGS: 52 12:31:07 -219.731048 5.229763 BFGS: 53 12:31:08 -220.121850 5.170947 BFGS: 54 12:31:09 -220.492661 5.082002 BFGS: 55 12:31:09 -220.845302 4.962802 BFGS: 56 12:31:10 -221.181257 4.827765 BFGS: 57 12:31:11 -221.500592 4.665700 BFGS: 58 12:31:11 -221.803847 4.483098 BFGS: 59 12:31:12 -222.091777 4.291216 BFGS: 60 12:31:13 -222.364123 4.078105 BFGS: 61 12:31:13 -222.621452 3.860518 BFGS: 62 12:31:14 -222.863673 3.642998 BFGS: 63 12:31:14 -223.091504 3.401070 BFGS: 64 12:31:15 -223.304168 3.155461 BFGS: 65 12:31:16 -223.502740 2.899793 BFGS: 66 12:31:16 -223.686844 2.642723 BFGS: 67 12:31:17 -223.857904 2.378450 BFGS: 68 12:31:18 -224.015725 2.118695 BFGS: 69 12:31:18 -224.162072 1.851551 BFGS: 70 12:31:19 -224.296560 1.593679 BFGS: 71 12:31:19 -224.421353 1.381551 BFGS: 72 12:31:20 -224.535816 1.432529 BFGS: 73 12:31:21 -224.642842 1.457821 BFGS: 74 12:31:21 -224.741494 1.499118 BFGS: 75 12:31:22 -224.834180 1.510700 BFGS: 76 12:31:22 -224.920283 1.538863 BFGS: 77 12:31:23 -225.002387 1.533747 BFGS: 78 12:31:24 -225.079822 1.544025 BFGS: 79 12:31:24 -225.155066 1.524029 BFGS: 80 12:31:25 -225.226805 1.515404 BFGS: 81 12:31:26 -225.297185 1.478431 BFGS: 82 12:31:26 -225.365740 1.447076 BFGS: 83 12:31:27 -225.433249 1.394541 BFGS: 84 12:31:28 -225.499739 1.338896 BFGS: 85 12:31:28 -225.565828 1.266095 BFGS: 86 12:31:29 -225.631374 1.321613 BFGS: 87 12:31:30 -225.696747 1.382527 BFGS: 88 12:31:30 -225.761837 1.424806 BFGS: 89 12:31:31 -225.826960 1.448006 BFGS: 90 12:31:32 -225.891878 1.480060 BFGS: 91 12:31:32 -225.956690 1.534831 BFGS: 92 12:31:33 -226.021348 1.581461 BFGS: 93 12:31:33 -226.085854 1.619332 BFGS: 94 12:31:34 -226.150147 1.649054 BFGS: 95 12:31:35 -226.214198 1.670733 BFGS: 96 12:31:35 -226.277954 1.685205 BFGS: 97 12:31:36 -226.341387 1.693174 BFGS: 98 12:31:37 -226.404658 1.695826 BFGS: 99 12:31:37 -226.467341 1.693387 BFGS: 100 12:31:38 -226.529675 1.688923 BFGS: 101 12:31:39 -226.591860 1.683469 BFGS: 102 12:31:39 -226.654951 1.679764 BFGS: 103 12:31:40 -226.716344 1.682582 BFGS: 104 12:31:40 -226.777947 1.678116 BFGS: 105 12:31:41 -226.839982 1.668218 BFGS: 106 12:31:42 -226.902308 1.663576 BFGS: 107 12:31:42 -226.965007 1.651655 BFGS: 108 12:31:43 -227.027841 1.639557 BFGS: 109 12:31:43 -227.090844 1.627631 BFGS: 110 12:31:44 -227.154033 1.615583 BFGS: 111 12:31:45 -227.217418 1.638969 BFGS: 112 12:31:45 -227.281002 1.723974 BFGS: 113 12:31:46 -227.344877 1.799895 BFGS: 114 12:31:47 -227.408776 1.883748 BFGS: 115 12:31:47 -227.472774 1.964914 BFGS: 116 12:31:48 -227.536984 2.026495 BFGS: 117 12:31:49 -227.602027 2.105688 BFGS: 118 12:31:49 -227.667217 2.180933 BFGS: 119 12:31:50 -227.732344 2.254581 BFGS: 120 12:31:51 -227.797562 2.336350 BFGS: 121 12:31:51 -227.862772 2.416649 BFGS: 122 12:31:52 -227.927986 2.497630 BFGS: 123 12:31:52 -227.993045 2.578775 BFGS: 124 12:31:53 -228.057842 2.660335 BFGS: 125 12:31:53 -228.122252 2.742271 BFGS: 126 12:31:54 -228.186191 2.824210 BFGS: 127 12:31:55 -228.249529 2.907299 BFGS: 128 12:31:55 -228.312251 2.990884 BFGS: 129 12:31:56 -228.374213 3.076120 BFGS: 130 12:31:56 -228.434334 3.183931 BFGS: 131 12:31:57 -228.492491 3.348881 BFGS: 132 12:31:57 -228.548751 3.514561 BFGS: 133 12:31:58 -228.603372 3.680203 BFGS: 134 12:31:59 -228.657194 3.848254 BFGS: 135 12:31:59 -228.711121 4.020467 BFGS: 136 12:32:00 -228.766259 4.187758 BFGS: 137 12:32:00 -228.820027 4.356600 BFGS: 138 12:32:01 -228.872875 4.532866 BFGS: 139 12:32:01 -228.925537 4.708404 BFGS: 140 12:32:02 -228.977825 4.887338 BFGS: 141 12:32:03 -229.030487 5.058245 BFGS: 142 12:32:03 -229.084705 5.241022 BFGS: 143 12:32:04 -229.139948 5.409212 BFGS: 144 12:32:04 -229.196069 5.578938 BFGS: 145 12:32:05 -229.253740 5.746287 BFGS: 146 12:32:06 -229.314672 5.903599 BFGS: 147 12:32:06 -229.378416 6.060511 BFGS: 148 12:32:07 -229.445271 6.213475 BFGS: 149 12:32:08 -229.516340 6.367159 BFGS: 150 12:32:08 -229.594247 6.504554 BFGS: 151 12:32:09 -229.678159 6.635262 BFGS: 152 12:32:10 -229.769249 6.763263 BFGS: 153 12:32:10 -229.869155 6.888338 BFGS: 154 12:32:11 -229.979889 7.010206 BFGS: 155 12:32:11 -230.103968 7.129493 BFGS: 156 12:32:12 -230.244763 7.247410 BFGS: 157 12:32:12 -230.406560 7.366840 BFGS: 158 12:32:12 -230.593969 7.485687 BFGS: 159 12:32:13 -230.813979 7.614112 BFGS: 160 12:32:13 -231.075059 7.754050 BFGS: 161 12:32:14 -231.387081 7.910934 BFGS: 162 12:32:14 -231.760268 8.093909 BFGS: 163 12:32:15 -232.199739 8.312619 BFGS: 164 12:32:15 -232.696506 8.564321 BFGS: 165 12:32:16 -233.201585 8.869172 BFGS: 166 12:32:17 -233.645579 9.204211 BFGS: 167 12:32:17 -233.993244 9.473864 BFGS: 168 12:32:18 -234.270038 9.587376 BFGS: 169 12:32:18 -234.524941 9.560308 BFGS: 170 12:32:19 -234.780441 9.428428 BFGS: 171 12:32:20 -235.039262 9.222458 BFGS: 172 12:32:20 -235.298679 8.973341 BFGS: 173 12:32:21 -235.555272 8.704567 BFGS: 174 12:32:22 -235.805927 8.430481 BFGS: 175 12:32:22 -236.048171 8.158801 BFGS: 176 12:32:23 -236.280308 7.893188 BFGS: 177 12:32:23 -236.501414 7.635030 BFGS: 178 12:32:24 -236.711247 7.384584 BFGS: 179 12:32:25 -236.910119 7.141646 BFGS: 180 12:32:25 -237.098986 6.905925 BFGS: 181 12:32:26 -237.278458 6.758799 BFGS: 182 12:32:26 -237.450140 6.754197 BFGS: 183 12:32:27 -237.615131 6.749976 BFGS: 184 12:32:27 -237.774684 6.746042 BFGS: 185 12:32:28 -237.930189 6.742477 BFGS: 186 12:32:29 -238.082578 6.738525 BFGS: 187 12:32:29 -238.233100 6.734797 BFGS: 188 12:32:30 -238.382520 6.731093 BFGS: 189 12:32:30 -238.531790 6.730306 BFGS: 190 12:32:31 -238.681723 6.728872 BFGS: 191 12:32:32 -238.831914 6.724289 BFGS: 192 12:32:32 -238.983696 6.725820 BFGS: 193 12:32:33 -239.136201 6.719478 BFGS: 194 12:32:33 -239.290048 6.713240 BFGS: 195 12:32:34 -239.444968 6.706539 BFGS: 196 12:32:35 -239.593547 6.704162 BFGS: 197 12:32:35 -239.828460 6.683887 BFGS: 198 12:32:36 -240.066192 6.662550 BFGS: 199 12:32:37 -240.304727 6.646280 BFGS: 200 12:32:37 -240.546899 6.624360 BFGS: 201 12:32:38 -240.792240 6.600177 BFGS: 202 12:32:38 -241.039278 6.578433 BFGS: 203 12:32:39 -241.290499 6.552665 BFGS: 204 12:32:40 -241.543859 6.525964 BFGS: 205 12:32:40 -241.801598 6.499951 BFGS: 206 12:32:41 -242.062419 6.473860 BFGS: 207 12:32:41 -242.327252 6.447843 BFGS: 208 12:32:42 -242.596927 6.422334 BFGS: 209 12:32:43 -242.871551 6.396879 BFGS: 210 12:32:43 -243.151897 6.372563 BFGS: 211 12:32:44 -243.438554 6.342797 BFGS: 212 12:32:44 -243.731302 6.321036 BFGS: 213 12:32:45 -244.031861 6.434964 BFGS: 214 12:32:45 -244.340872 6.772619 BFGS: 215 12:32:46 -244.659371 7.113741 BFGS: 216 12:32:47 -244.987798 7.454510 BFGS: 217 12:32:47 -245.327150 7.794179 BFGS: 218 12:32:48 -245.677810 8.127133 BFGS: 219 12:32:49 -246.042563 8.456203 BFGS: 220 12:32:49 -246.423658 8.781251 BFGS: 221 12:32:50 -246.820137 9.101449 BFGS: 222 12:32:51 -247.232465 9.413794 BFGS: 223 12:32:51 -247.662448 9.714864 BFGS: 224 12:32:52 -248.113086 10.004810 BFGS: 225 12:32:52 -248.582585 10.278875 BFGS: 226 12:32:53 -249.077211 10.539551 BFGS: 227 12:32:54 -249.596458 10.784552 BFGS: 228 12:32:55 -250.141545 11.011304 BFGS: 229 12:32:55 -250.713866 11.219198 BFGS: 230 12:32:56 -251.314807 11.406449 BFGS: 231 12:32:57 -251.945797 11.572590 BFGS: 232 12:32:57 -252.608150 11.716505 BFGS: 233 12:32:58 -253.303430 11.838079 BFGS: 234 12:32:59 -254.030248 11.936820 BFGS: 235 12:32:59 -254.793584 12.012641 BFGS: 236 12:33:00 -255.592967 12.067427 BFGS: 237 12:33:01 -256.429750 12.101274 BFGS: 238 12:33:01 -257.302831 12.115082 BFGS: 239 12:33:02 -258.212797 12.106802 BFGS: 240 12:33:03 -259.160149 12.081521 BFGS: 241 12:33:03 -260.142594 12.036954 BFGS: 242 12:33:04 -261.164368 11.979984 BFGS: 243 12:33:05 -262.223900 12.267709 BFGS: 244 12:33:05 -263.320988 12.551423 BFGS: 245 12:33:06 -264.453572 12.826358 BFGS: 246 12:33:07 -265.622780 13.100162 BFGS: 247 12:33:07 -266.827237 13.371390 BFGS: 248 12:33:08 -268.066760 13.658974 BFGS: 249 12:33:09 -269.335646 13.922367 BFGS: 250 12:33:09 -270.641304 14.198075 BFGS: 251 12:33:10 -271.976766 14.456517 BFGS: 252 12:33:11 -273.345594 14.713940 BFGS: 253 12:33:11 -274.745114 14.981208 BFGS: 254 12:33:12 -276.170320 15.241815 BFGS: 255 12:33:13 -277.626739 15.493648 BFGS: 256 12:33:14 -279.113928 15.765792 BFGS: 257 12:33:14 -280.621974 16.003505 BFGS: 258 12:33:15 -282.161792 16.255487 BFGS: 259 12:33:16 -283.720825 16.505061 BFGS: 260 12:33:17 -285.300652 16.744054 BFGS: 261 12:33:17 -286.902644 16.974340 BFGS: 262 12:33:18 -288.532567 17.196834 BFGS: 263 12:33:19 -290.185217 17.417506 BFGS: 264 12:33:19 -291.859136 17.651119 BFGS: 265 12:33:20 -293.546420 17.868023 BFGS: 266 12:33:21 -295.254856 18.075568 BFGS: 267 12:33:22 -296.987103 18.284919 BFGS: 268 12:33:22 -298.736306 18.526794 BFGS: 269 12:33:23 -300.490581 18.727445 BFGS: 270 12:33:24 -302.269037 18.926337 BFGS: 271 12:33:24 -304.065346 19.153736 BFGS: 272 12:33:25 -305.859186 19.289005 BFGS: 273 12:33:26 -307.672071 19.473553 BFGS: 274 12:33:27 -309.503293 19.648382 BFGS: 275 12:33:27 -311.349575 19.816738 BFGS: 276 12:33:28 -313.208135 19.982007 BFGS: 277 12:33:29 -315.077349 20.142410 BFGS: 278 12:33:30 -316.956483 20.307216 BFGS: 279 12:33:30 -318.840040 20.458926 BFGS: 280 12:33:31 -320.735124 20.622726 BFGS: 281 12:33:32 -322.636438 20.793955 BFGS: 282 12:33:33 -324.536074 20.946529 BFGS: 283 12:33:33 -326.451067 21.077960 BFGS: 284 12:33:34 -328.373984 21.215371 BFGS: 285 12:33:35 -330.301001 21.349984 BFGS: 286 12:33:36 -332.230125 21.480453 BFGS: 287 12:33:37 -334.159891 21.585275 BFGS: 288 12:33:37 -336.106688 21.726656 BFGS: 289 12:33:38 -338.041464 21.846870 BFGS: 290 12:33:39 -339.977358 21.948206 BFGS: 291 12:33:40 -341.916422 22.026281 BFGS: 292 12:33:40 -343.857637 22.098896 BFGS: 293 12:33:41 -345.797398 22.164778 BFGS: 294 12:33:42 -347.734435 22.223833 BFGS: 295 12:33:43 -349.668442 22.294246 BFGS: 296 12:33:43 -351.595018 22.338858 BFGS: 297 12:33:44 -353.518998 22.379107 BFGS: 298 12:33:45 -355.437069 22.419820 BFGS: 299 12:33:46 -357.345989 22.447774 BFGS: 300 12:33:47 -359.250299 22.494805 BFGS: 301 12:33:47 -361.161755 22.554699 BFGS: 302 12:33:48 -363.049506 22.600222 BFGS: 303 12:33:49 -364.933420 22.636588 BFGS: 304 12:33:50 -366.807311 22.654262 BFGS: 305 12:33:51 -368.678840 22.677367 BFGS: 306 12:33:52 -370.540757 22.708892 BFGS: 307 12:33:53 -372.404497 22.743263 BFGS: 308 12:33:53 -374.253499 22.777281 BFGS: 309 12:33:54 -376.097507 22.837580 BFGS: 310 12:33:55 -377.937438 22.917533 BFGS: 311 12:33:56 -379.788536 22.992596 BFGS: 312 12:33:57 -381.634803 23.100329 BFGS: 313 12:33:58 -383.501004 23.213115 BFGS: 314 12:33:59 -385.366501 23.338530 BFGS: 315 12:33:59 -387.248295 23.489213 BFGS: 316 12:34:00 -389.149298 23.665416 BFGS: 317 12:34:01 -391.074840 23.896643 BFGS: 318 12:34:02 -393.040439 24.136811 BFGS: 319 12:34:03 -395.023827 24.412249 BFGS: 320 12:34:04 -397.050463 24.731515 BFGS: 321 12:34:05 -399.117469 25.049907 BFGS: 322 12:34:06 -401.207385 25.405852 BFGS: 323 12:34:07 -403.345497 25.792517 BFGS: 324 12:34:08 -405.519644 26.187170 BFGS: 325 12:34:09 -407.728341 26.609545 BFGS: 326 12:34:10 -409.980932 27.072882 BFGS: 327 12:34:11 -412.278737 27.533992 BFGS: 328 12:34:12 -414.606551 27.985945 BFGS: 329 12:34:13 -416.967116 28.448674 BFGS: 330 12:34:14 -419.365783 28.924044 BFGS: 331 12:34:15 -421.802051 29.378525 BFGS: 332 12:34:16 -424.262814 29.814759 BFGS: 333 12:34:17 -426.750487 30.226758 BFGS: 334 12:34:18 -429.259968 30.601959 BFGS: 335 12:34:19 -431.785839 30.980792 BFGS: 336 12:34:19 -434.330169 31.239042 BFGS: 337 12:34:20 -436.867786 31.442973 BFGS: 338 12:34:21 -439.399092 31.483675 BFGS: 339 12:34:22 -441.920036 31.475837 BFGS: 340 12:34:23 -444.458232 31.248994 BFGS: 341 12:34:24 -447.120451 30.969158 BFGS: 342 12:34:25 -449.872934 30.456976 BFGS: 343 12:34:26 -452.809027 29.703969 BFGS: 344 12:34:27 -455.977230 28.762521 BFGS: 345 12:34:28 -458.361251 27.886660 BFGS: 346 12:34:29 -460.207369 27.192875 BFGS: 347 12:34:30 -461.779883 26.621695 BFGS: 348 12:34:31 -463.181483 26.135412 BFGS: 349 12:34:31 -464.484163 25.598064 BFGS: 350 12:34:32 -465.676453 25.142577 BFGS: 351 12:34:33 -466.815917 24.740453 BFGS: 352 12:34:34 -467.906980 24.311914 BFGS: 353 12:34:35 -468.949358 23.914809 BFGS: 354 12:34:36 -469.957892 23.535647 BFGS: 355 12:34:37 -470.942212 23.196961 BFGS: 356 12:34:38 -471.906507 22.829421 BFGS: 357 12:34:39 -472.839588 22.519228 BFGS: 358 12:34:40 -473.770274 22.177567 BFGS: 359 12:34:41 -474.672431 21.899988 BFGS: 360 12:34:42 -475.578723 21.589248 BFGS: 361 12:34:43 -476.459482 21.350920 BFGS: 362 12:34:44 -477.351146 21.073063 BFGS: 363 12:34:45 -478.220932 20.872519 BFGS: 364 12:34:46 -479.104577 20.634637 BFGS: 365 12:34:47 -480.030615 20.176017 BFGS: 366 12:34:48 -480.981142 19.768182 BFGS: 367 12:34:49 -481.980184 19.369164 BFGS: 368 12:34:50 -483.035262 18.950955 BFGS: 369 12:34:51 -484.137174 18.544865 BFGS: 370 12:34:52 -485.287672 18.123279 BFGS: 371 12:34:53 -486.476308 17.683141 BFGS: 372 12:34:54 -487.697338 17.260649 BFGS: 373 12:34:55 -488.941021 16.828240 BFGS: 374 12:34:56 -490.198820 16.499774 BFGS: 375 12:34:56 -491.447161 16.238131 BFGS: 376 12:34:57 -492.680259 16.024996 BFGS: 377 12:34:58 -493.870844 15.877184 BFGS: 378 12:34:59 -495.007840 15.826381 BFGS: 379 12:35:00 -495.977196 16.048795 BFGS: 380 12:35:01 -497.070009 15.938932 BFGS: 381 12:35:02 -498.062778 15.876035 BFGS: 382 12:35:03 -499.042542 15.744372 BFGS: 383 12:35:03 -499.980413 15.566513 BFGS: 384 12:35:04 -500.894782 15.335092 BFGS: 385 12:35:05 -501.778588 15.065684 BFGS: 386 12:35:06 -502.634976 14.756150 BFGS: 387 12:35:07 -503.462362 14.411087 BFGS: 388 12:35:08 -504.261252 14.030942 BFGS: 389 12:35:09 -505.030632 13.618040 BFGS: 390 12:35:10 -505.770334 13.172826 BFGS: 391 12:35:11 -506.479337 12.696799 BFGS: 392 12:35:12 -507.157222 12.190107 BFGS: 393 12:35:13 -507.802845 11.653932 BFGS: 394 12:35:14 -508.415735 11.088023 BFGS: 395 12:35:15 -508.994523 10.493648 BFGS: 396 12:35:16 -509.538917 9.869835 BFGS: 397 12:35:17 -510.047608 9.231244 BFGS: 398 12:35:18 -510.520305 8.555237 BFGS: 399 12:35:19 -510.954999 7.853295 BFGS: 400 12:35:19 -511.352335 7.141181 BFGS: 401 12:35:20 -511.709379 6.699892 BFGS: 402 12:35:21 -512.032019 6.691177 BFGS: 403 12:35:22 -512.300619 6.665045 BFGS: 404 12:35:23 -512.554270 6.715202 BFGS: 405 12:35:24 -512.726206 6.651372 BFGS: 406 12:35:25 -512.884679 6.709749 BFGS: 407 12:35:26 -512.988859 6.727354 BFGS: 408 12:35:27 -513.059504 7.073673 BFGS: 409 12:35:28 -513.094811 7.546770 BFGS: 410 12:35:29 -513.112139 7.786436 BFGS: 411 12:35:30 -513.123668 7.890878 BFGS: 412 12:35:31 -513.135361 8.123747 BFGS: 413 12:35:32 -513.142093 8.540195 BFGS: 414 12:35:32 -513.146047 8.787552 BFGS: 415 12:35:33 -513.147899 8.877931 BFGS: 416 12:35:34 -513.148836 8.911691 BFGS: 417 12:35:35 -513.149241 8.924048 BFGS: 418 12:35:36 -513.149560 8.918202 BFGS: 419 12:35:37 -513.149664 8.913059 BFGS: 420 12:35:38 -513.149726 8.907277 BFGS: 421 12:35:39 -513.149749 8.906298 BFGS: 422 12:35:40 -513.149766 8.905618 BFGS: 423 12:35:41 -513.149773 8.905798 BFGS: 424 12:35:42 -513.149833 8.906883 BFGS: 425 12:35:43 -513.149953 8.908346 BFGS: 426 12:35:44 -513.150301 8.910682 BFGS: 427 12:35:45 -513.151179 8.913537 BFGS: 428 12:35:46 -513.153516 8.915915 BFGS: 429 12:35:47 -513.159603 8.913793 BFGS: 430 12:35:48 -513.175590 8.897717 BFGS: 431 12:35:48 -513.217269 8.827311 BFGS: 432 12:35:49 -513.323768 8.600914 BFGS: 433 12:35:50 -513.576790 8.826926 BFGS: 434 12:35:51 -513.942357 8.751853 BFGS: 435 12:35:52 -514.435458 8.269838 BFGS: 436 12:35:53 -514.983182 7.400242 BFGS: 437 12:35:54 -515.373343 6.592388 BFGS: 438 12:35:54 -515.677413 5.815069 BFGS: 439 12:35:55 -515.919901 5.081503 BFGS: 440 12:35:56 -516.111622 4.854526 BFGS: 441 12:35:57 -516.258666 4.631451 BFGS: 442 12:35:58 -516.365109 4.406369 BFGS: 443 12:35:59 -516.434406 4.151221 BFGS: 444 12:36:00 -516.469385 3.892903 BFGS: 445 12:36:00 -516.477280 3.745678 BFGS: 446 12:36:01 -516.480369 3.668160 BFGS: 447 12:36:02 -516.481579 3.599549 BFGS: 448 12:36:03 -516.481896 3.583400 BFGS: 449 12:36:04 -516.482867 3.529488 BFGS: 450 12:36:05 -516.483960 3.493103 BFGS: 451 12:36:06 -516.488146 3.398381 BFGS: 452 12:36:07 -516.497581 3.263797 BFGS: 453 12:36:08 -516.523553 3.030138 BFGS: 454 12:36:09 -516.588919 3.209483 BFGS: 455 12:36:09 -516.691133 3.454323 BFGS: 456 12:36:10 -516.836686 3.688647 BFGS: 457 12:36:11 -517.020897 3.905739 BFGS: 458 12:36:12 -517.238116 4.107493 BFGS: 459 12:36:13 -517.480767 4.308486 BFGS: 460 12:36:14 -517.744544 4.502893 BFGS: 461 12:36:15 -518.021762 4.686289 BFGS: 462 12:36:16 -518.311819 4.867896 BFGS: 463 12:36:17 -518.610803 5.045772 BFGS: 464 12:36:18 -518.912408 5.221287 BFGS: 465 12:36:19 -519.218383 5.394190 BFGS: 466 12:36:20 -519.525996 5.560880 BFGS: 467 12:36:20 -519.836331 5.726328 BFGS: 468 12:36:21 -520.149238 5.885895 BFGS: 469 12:36:22 -520.461555 6.045713 BFGS: 470 12:36:23 -520.772023 6.199903 BFGS: 471 12:36:24 -521.083140 6.348759 BFGS: 472 12:36:25 -521.391273 6.491905 BFGS: 473 12:36:26 -521.698493 6.770594 BFGS: 474 12:36:27 -522.002290 7.031479 BFGS: 475 12:36:28 -522.301487 7.292938 BFGS: 476 12:36:29 -522.598364 7.557573 BFGS: 477 12:36:30 -522.891067 7.818443 BFGS: 478 12:36:30 -523.179062 8.074576 BFGS: 479 12:36:31 -523.462071 8.324888 BFGS: 480 12:36:32 -523.740456 8.555440 BFGS: 481 12:36:33 -524.010275 8.771438 BFGS: 482 12:36:34 -524.278196 9.021204 BFGS: 483 12:36:35 -524.541267 9.238282 BFGS: 484 12:36:36 -524.798140 9.438263 BFGS: 485 12:36:37 -525.051106 9.626560 BFGS: 486 12:36:38 -525.301104 9.807781 BFGS: 487 12:36:39 -525.547435 9.975452 BFGS: 488 12:36:40 -525.790449 10.129846 BFGS: 489 12:36:41 -526.029994 10.258371 BFGS: 490 12:36:42 -526.267531 10.380595 BFGS: 491 12:36:43 -526.503043 10.484399 BFGS: 492 12:36:44 -526.736150 10.572548 BFGS: 493 12:36:45 -526.967329 10.616584 BFGS: 494 12:36:46 -527.198153 10.653831 BFGS: 495 12:36:47 -527.431294 10.700589 BFGS: 496 12:36:47 -527.665126 10.668717 BFGS: 497 12:36:48 -527.901623 10.636700 BFGS: 498 12:36:49 -528.141122 10.565516 BFGS: 499 12:36:50 -528.390100 10.466763 BFGS: 500 12:36:51 -528.652355 10.334146 BFGS: 501 12:36:52 -528.934035 10.109045 BFGS: 502 12:36:53 -529.251652 9.817610 BFGS: 503 12:36:54 -529.639061 9.334569 BFGS: 504 12:36:54 -530.148243 8.625297 BFGS: 505 12:36:55 -530.726848 7.731611 BFGS: 506 12:36:56 -531.240826 7.279695 BFGS: 507 12:36:57 -531.631618 6.998071 BFGS: 508 12:36:58 -531.979566 6.734164 BFGS: 509 12:36:59 -532.304331 6.469186 BFGS: 510 12:36:59 -532.611174 6.177407 BFGS: 511 12:37:00 -532.902032 5.868946 BFGS: 512 12:37:01 -533.177562 5.542024 BFGS: 513 12:37:02 -533.437637 5.197833 BFGS: 514 12:37:03 -533.681798 4.836148 BFGS: 515 12:37:04 -533.910845 4.458308 BFGS: 516 12:37:05 -534.122969 4.101588 BFGS: 517 12:37:06 -534.316721 3.692922 BFGS: 518 12:37:06 -534.491155 3.259563 BFGS: 519 12:37:07 -534.645129 2.809250 BFGS: 520 12:37:08 -534.777488 2.338806 BFGS: 521 12:37:09 -534.886886 1.849233 BFGS: 522 12:37:10 -534.971866 1.339341 BFGS: 523 12:37:11 -535.030253 0.791547 BFGS: 524 12:37:12 -535.061018 0.330194 BFGS: 525 12:37:13 -535.066565 0.046921 BFGS: 526 12:37:13 -535.066669 0.036494 BFGS: 527 12:37:14 -535.066782 0.008733 BFGS: 528 12:37:15 -535.066788 0.007281 BFGS: 529 12:37:16 -535.066790 0.002334 BFGS: 530 12:37:17 -535.066790 0.001535 BFGS: 531 12:37:18 -535.066790 0.000615 BFGS: 532 12:37:19 -535.066790 0.000242 BFGS: 533 12:37:19 -535.066790 0.000043 BFGS: 534 12:37:20 -535.066790 0.000004 BFGS: 535 12:37:21 -535.066790 0.000000 BFGS: 536 12:37:22 -535.066790 0.000000 BFGS: 537 12:37:23 -535.066790 0.000000 BFGS: 538 12:37:24 -535.066790 0.000000 Minimization converged after 538 steps. Maximum force component: 3.226133217172536e-09 eV/Angstrom Maximum stress component: 8.328167948203974e-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 5.30383510e-35] [7.50013925e-01 0.00000000e+00 0.00000000e+00] [2.50013925e-01 5.00000000e-01 5.00000000e-01] [7.49986075e-01 5.00000000e-01 5.00000000e-01] [2.50013925e-01 9.05259681e-35 5.00000000e-01] [7.49986075e-01 3.09043126e-33 5.00000000e-01] [2.49986075e-01 5.00000000e-01 8.09387581e-35] [7.50013925e-01 5.00000000e-01 2.22364950e-35] [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([2.477895442872714, 9.874177445381799, 4.283652224556592]) forces = [[ 0.00000000e+00 1.55787051e-29 0.00000000e+00] [-3.12754375e-29 0.00000000e+00 0.00000000e+00] [-2.34565781e-29 1.55787051e-29 -2.70336462e-29] [ 2.05245058e-29 0.00000000e+00 2.02752346e-29] [ 8.55274488e-10 0.00000000e+00 0.00000000e+00] [-8.55274488e-10 0.00000000e+00 2.70336462e-29] [-8.55274488e-10 7.78935256e-30 6.75841154e-30] [ 8.55274488e-10 7.78935256e-30 -3.37920577e-29] [ 1.48050186e-10 1.55787051e-29 2.70336462e-29] [-1.48050186e-10 3.11574102e-29 -2.70336462e-29] [-1.48050186e-10 -1.55787051e-29 -2.70336462e-29] [ 1.48050186e-10 -2.62890649e-29 2.95680505e-29] [ 0.00000000e+00 1.21782207e-09 0.00000000e+00] [ 0.00000000e+00 -1.21782207e-09 0.00000000e+00] [ 0.00000000e+00 -1.21782207e-09 0.00000000e+00] [ 0.00000000e+00 1.21782207e-09 0.00000000e+00] [-5.36409749e-10 3.22613322e-09 1.05469254e-09] [ 5.36409749e-10 -3.22613322e-09 1.05469254e-09] [ 5.36409749e-10 3.22613322e-09 -1.05469254e-09] [-5.36409749e-10 -3.22613322e-09 -1.05469254e-09] [ 5.36409749e-10 -3.22613322e-09 -1.05469254e-09] [-5.36409749e-10 3.22613322e-09 -1.05469254e-09] [-5.36409749e-10 -3.22613322e-09 1.05469254e-09] [ 5.36409749e-10 3.22613322e-09 1.05469254e-09]] stress = [ 4.55012137e-11 8.32816795e-11 -7.81170173e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -22.29444958930894 =============================================== 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.