element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 09:37:15 1518.398037 952.746279 BFGS: 1 09:37:15 943.604798 503.813334 BFGS: 2 09:37:15 903.822031 481.753536 BFGS: 3 09:37:15 876.458656 536.357705 BFGS: 4 09:37:15 842.295966 505.966099 BFGS: 5 09:37:15 812.685796 484.892421 BFGS: 6 09:37:15 783.741997 463.856296 BFGS: 7 09:37:15 747.682383 436.475083 BFGS: 8 09:37:15 714.550453 415.498405 BFGS: 9 09:37:15 680.885366 393.419826 BFGS: 10 09:37:15 643.279392 366.012664 BFGS: 11 09:37:16 615.373699 346.462557 BFGS: 12 09:37:16 591.922555 330.353647 BFGS: 13 09:37:16 571.079553 316.236472 BFGS: 14 09:37:16 552.026139 303.479268 BFGS: 15 09:37:16 534.329939 291.749668 BFGS: 16 09:37:16 517.733443 280.849519 BFGS: 17 09:37:16 502.067866 270.648321 BFGS: 18 09:37:16 487.214435 261.053794 BFGS: 19 09:37:16 473.084274 251.997440 BFGS: 20 09:37:16 459.929433 243.628091 BFGS: 21 09:37:16 447.713332 235.910352 BFGS: 22 09:37:16 436.303764 228.750176 BFGS: 23 09:37:16 425.595097 222.072600 BFGS: 24 09:37:16 415.501644 215.816954 BFGS: 25 09:37:16 405.952908 209.933464 BFGS: 26 09:37:16 396.897166 204.385057 BFGS: 27 09:37:16 388.285470 199.137378 BFGS: 28 09:37:16 380.074820 194.161455 BFGS: 29 09:37:16 372.227895 189.429608 BFGS: 30 09:37:16 364.713977 184.920794 BFGS: 31 09:37:16 357.506013 180.617014 BFGS: 32 09:37:16 350.579351 176.500883 BFGS: 33 09:37:16 343.912378 172.557232 BFGS: 34 09:37:16 337.486029 168.772736 BFGS: 35 09:37:16 331.283334 165.135615 BFGS: 36 09:37:16 325.294206 161.638466 BFGS: 37 09:37:16 319.505585 158.272250 BFGS: 38 09:37:16 313.904646 155.028186 BFGS: 39 09:37:16 308.479806 151.898364 BFGS: 40 09:37:16 303.221727 148.876387 BFGS: 41 09:37:16 298.124503 145.957784 BFGS: 42 09:37:16 293.178954 143.136399 BFGS: 43 09:37:16 288.376684 140.406579 BFGS: 44 09:37:16 283.710003 137.763136 BFGS: 45 09:37:16 279.171853 135.201304 BFGS: 46 09:37:16 274.755741 132.716703 BFGS: 47 09:37:16 270.455677 130.305297 BFGS: 48 09:37:16 266.266131 127.963364 BFGS: 49 09:37:16 262.181975 125.687126 BFGS: 50 09:37:16 258.198634 123.472549 BFGS: 51 09:37:16 254.312644 121.319384 BFGS: 52 09:37:16 250.519651 119.224775 BFGS: 53 09:37:16 246.815663 117.185918 BFGS: 54 09:37:16 243.196950 115.200231 BFGS: 55 09:37:16 239.660316 113.265717 BFGS: 56 09:37:16 236.203015 111.380677 BFGS: 57 09:37:16 232.821925 109.542873 BFGS: 58 09:37:16 229.514126 107.750253 BFGS: 59 09:37:16 226.276886 106.000923 BFGS: 60 09:37:16 223.107595 104.292361 BFGS: 61 09:37:16 220.003612 102.623248 BFGS: 62 09:37:16 216.962621 100.993484 BFGS: 63 09:37:16 213.982395 99.401427 BFGS: 64 09:37:16 211.061654 97.846134 BFGS: 65 09:37:16 208.198348 96.326129 BFGS: 66 09:37:16 205.390544 94.840041 BFGS: 67 09:37:16 202.636413 93.386596 BFGS: 68 09:37:16 199.934222 91.964601 BFGS: 69 09:37:16 197.282327 90.572935 BFGS: 70 09:37:16 194.679165 89.210544 BFGS: 71 09:37:16 192.123250 87.876431 BFGS: 72 09:37:16 189.613167 86.569655 BFGS: 73 09:37:16 187.147567 85.289321 BFGS: 74 09:37:16 184.725163 84.034581 BFGS: 75 09:37:16 182.344724 82.804629 BFGS: 76 09:37:16 180.005076 81.598698 BFGS: 77 09:37:16 177.705094 80.416054 BFGS: 78 09:37:16 175.443703 79.256000 BFGS: 79 09:37:16 173.219871 78.117868 BFGS: 80 09:37:16 171.032610 77.001021 BFGS: 81 09:37:16 168.880972 75.904848 BFGS: 82 09:37:16 166.764047 74.828765 BFGS: 83 09:37:16 164.680961 73.772211 BFGS: 84 09:37:16 162.630873 72.734649 BFGS: 85 09:37:16 160.612922 71.715564 BFGS: 86 09:37:16 158.626028 70.714525 BFGS: 87 09:37:16 156.669554 69.731136 BFGS: 88 09:37:16 154.742942 68.764998 BFGS: 89 09:37:16 152.845455 67.815665 BFGS: 90 09:37:16 150.976252 66.882716 BFGS: 91 09:37:16 149.134666 65.965921 BFGS: 92 09:37:16 147.320062 65.066913 BFGS: 93 09:37:16 145.531878 64.183477 BFGS: 94 09:37:16 143.769524 63.315121 BFGS: 95 09:37:16 142.032429 62.461428 BFGS: 96 09:37:16 140.320042 61.622003 BFGS: 97 09:37:16 138.631831 60.796468 BFGS: 98 09:37:16 136.967282 59.984463 BFGS: 99 09:37:16 135.325896 59.185644 BFGS: 100 09:37:16 133.707095 58.399899 BFGS: 101 09:37:16 132.110195 57.627594 BFGS: 102 09:37:16 130.534718 56.867799 BFGS: 103 09:37:16 128.980227 56.120181 BFGS: 104 09:37:16 127.446301 55.384423 BFGS: 105 09:37:16 125.932532 54.660224 BFGS: 106 09:37:16 124.438524 53.947296 BFGS: 107 09:37:16 122.966613 53.246656 BFGS: 108 09:37:16 121.520174 52.559808 BFGS: 109 09:37:16 120.098580 51.886350 BFGS: 110 09:37:16 118.701224 51.225900 BFGS: 111 09:37:16 117.327519 50.578088 BFGS: 112 09:37:16 115.976899 49.942561 BFGS: 113 09:37:16 114.648817 49.318980 BFGS: 114 09:37:16 113.342741 48.707018 BFGS: 115 09:37:16 112.058158 48.106360 BFGS: 116 09:37:16 110.794571 47.516705 BFGS: 117 09:37:16 109.551497 46.937472 BFGS: 118 09:37:16 108.328476 46.368528 BFGS: 119 09:37:16 107.125060 45.809757 BFGS: 120 09:37:16 105.940808 45.260900 BFGS: 121 09:37:16 104.775291 44.721703 BFGS: 122 09:37:16 103.628097 44.191924 BFGS: 123 09:37:16 102.498820 43.671326 BFGS: 124 09:37:16 101.387069 43.159681 BFGS: 125 09:37:16 100.292465 42.656767 BFGS: 126 09:37:16 99.214638 42.162370 BFGS: 127 09:37:16 98.153228 41.676282 BFGS: 128 09:37:16 97.107885 41.198301 BFGS: 129 09:37:16 96.078270 40.728232 BFGS: 130 09:37:16 95.064051 40.265885 BFGS: 131 09:37:16 94.064907 39.811076 BFGS: 132 09:37:17 93.080497 39.362036 BFGS: 133 09:37:17 92.110519 38.920139 BFGS: 134 09:37:17 91.154681 38.485429 BFGS: 135 09:37:17 90.212691 38.057731 BFGS: 136 09:37:17 89.284267 37.636877 BFGS: 137 09:37:17 88.369130 37.221933 BFGS: 138 09:37:17 87.466985 36.812732 BFGS: 139 09:37:17 86.577567 36.409993 BFGS: 140 09:37:17 85.700617 36.013563 BFGS: 141 09:37:17 84.835885 35.623295 BFGS: 142 09:37:17 83.983128 35.239047 BFGS: 143 09:37:17 83.142107 34.862409 BFGS: 144 09:37:17 82.312590 34.491807 BFGS: 145 09:37:17 81.494352 34.126724 BFGS: 146 09:37:17 80.687142 33.767034 BFGS: 147 09:37:17 79.890771 33.412755 BFGS: 148 09:37:17 79.105039 33.063778 BFGS: 149 09:37:17 78.329740 32.719972 BFGS: 150 09:37:17 77.564672 32.381214 BFGS: 151 09:37:17 76.809638 32.047629 BFGS: 152 09:37:17 76.064419 31.720434 BFGS: 153 09:37:17 75.328801 31.397904 BFGS: 154 09:37:17 74.602600 31.079938 BFGS: 155 09:37:17 73.885636 30.766433 BFGS: 156 09:37:17 73.177733 30.457290 BFGS: 157 09:37:17 72.478719 30.152415 BFGS: 158 09:37:17 71.788427 29.851714 BFGS: 159 09:37:17 71.106686 29.555096 BFGS: 160 09:37:17 70.433299 29.262516 BFGS: 161 09:37:17 69.768099 28.973905 BFGS: 162 09:37:17 69.110937 28.689171 BFGS: 163 09:37:17 68.461665 28.408223 BFGS: 164 09:37:17 67.820138 28.130974 BFGS: 165 09:37:17 67.186217 27.857340 BFGS: 166 09:37:17 66.559763 27.587240 BFGS: 167 09:37:17 65.940640 27.320593 BFGS: 168 09:37:17 65.328716 27.057324 BFGS: 169 09:37:17 64.723861 26.797357 BFGS: 170 09:37:17 64.125921 26.541286 BFGS: 171 09:37:17 63.534725 26.288519 BFGS: 172 09:37:17 62.950150 26.038891 BFGS: 173 09:37:17 62.372083 25.792329 BFGS: 174 09:37:17 61.800408 25.548766 BFGS: 175 09:37:17 61.235014 25.308133 BFGS: 176 09:37:17 60.675792 25.070367 BFGS: 177 09:37:17 60.122556 24.835187 BFGS: 178 09:37:17 59.575148 24.602963 BFGS: 179 09:37:17 59.033467 24.373645 BFGS: 180 09:37:17 58.497411 24.147160 BFGS: 181 09:37:17 57.966882 23.923436 BFGS: 182 09:37:17 57.441784 23.702405 BFGS: 183 09:37:17 56.922021 23.484001 BFGS: 184 09:37:17 56.407501 23.268162 BFGS: 185 09:37:17 55.898133 23.054825 BFGS: 186 09:37:17 55.393826 22.843933 BFGS: 187 09:37:17 54.894478 22.635838 BFGS: 188 09:37:17 54.400021 22.430803 BFGS: 189 09:37:17 53.910498 22.228064 BFGS: 190 09:37:17 53.425818 22.027573 BFGS: 191 09:37:17 52.945892 21.829283 BFGS: 192 09:37:17 52.470567 21.633154 BFGS: 193 09:37:17 51.999934 21.439271 BFGS: 194 09:37:17 51.533900 21.247587 BFGS: 195 09:37:17 51.072377 21.058052 BFGS: 196 09:37:17 50.615279 20.870621 BFGS: 197 09:37:17 50.162523 20.685248 BFGS: 198 09:37:17 49.714027 20.501889 BFGS: 199 09:37:17 49.269713 20.320664 BFGS: 200 09:37:17 48.829492 20.141898 BFGS: 201 09:37:17 48.393288 19.965008 BFGS: 202 09:37:17 47.961028 19.789952 BFGS: 203 09:37:17 47.532643 19.616693 BFGS: 204 09:37:17 47.108067 19.445194 BFGS: 205 09:37:17 46.687234 19.275418 BFGS: 206 09:37:17 46.270082 19.107329 BFGS: 207 09:37:17 45.856550 18.940892 BFGS: 208 09:37:17 45.446580 18.776075 BFGS: 209 09:37:17 45.040115 18.612843 BFGS: 210 09:37:17 44.637101 18.451164 BFGS: 211 09:37:17 44.237485 18.291008 BFGS: 212 09:37:17 43.841218 18.132344 BFGS: 213 09:37:17 43.448252 17.975141 BFGS: 214 09:37:17 43.058549 17.819364 BFGS: 215 09:37:17 42.672067 17.664982 BFGS: 216 09:37:17 42.288762 17.511970 BFGS: 217 09:37:17 41.908592 17.360301 BFGS: 218 09:37:17 41.531516 17.209949 BFGS: 219 09:37:17 41.157497 17.060889 BFGS: 220 09:37:17 40.786498 16.913097 BFGS: 221 09:37:17 40.418484 16.766549 BFGS: 222 09:37:17 40.053421 16.621223 BFGS: 223 09:37:17 39.691277 16.477094 BFGS: 224 09:37:17 39.332021 16.334142 BFGS: 225 09:37:17 38.975626 16.192345 BFGS: 226 09:37:17 38.622062 16.051681 BFGS: 227 09:37:17 38.271305 15.912131 BFGS: 228 09:37:17 37.923329 15.773674 BFGS: 229 09:37:17 37.578112 15.636291 BFGS: 230 09:37:17 37.235630 15.499964 BFGS: 231 09:37:17 36.895864 15.364672 BFGS: 232 09:37:17 36.558793 15.230399 BFGS: 233 09:37:17 36.224361 15.097120 BFGS: 234 09:37:17 35.892538 14.964797 BFGS: 235 09:37:17 35.563306 14.833419 BFGS: 236 09:37:17 35.236649 14.702970 BFGS: 237 09:37:17 34.912553 14.573439 BFGS: 238 09:37:18 34.591005 14.444812 BFGS: 239 09:37:18 34.271938 14.317076 BFGS: 240 09:37:18 33.955243 14.190356 BFGS: 241 09:37:18 33.640920 14.064685 BFGS: 242 09:37:18 33.328961 13.940043 BFGS: 243 09:37:18 33.019359 13.816411 BFGS: 244 09:37:18 32.712107 13.693768 BFGS: 245 09:37:18 32.407200 13.572806 BFGS: 246 09:37:18 32.104632 13.455055 BFGS: 247 09:37:18 31.804401 13.338199 BFGS: 248 09:37:18 31.506503 13.222219 BFGS: 249 09:37:18 31.210934 13.107100 BFGS: 250 09:37:18 30.917693 12.992825 BFGS: 251 09:37:18 30.626778 12.879378 BFGS: 252 09:37:18 30.338150 12.765903 BFGS: 253 09:37:18 30.051850 12.652851 BFGS: 254 09:37:18 29.767912 12.540673 BFGS: 255 09:37:18 29.486331 12.429355 BFGS: 256 09:37:18 29.207100 12.318882 BFGS: 257 09:37:18 28.930213 12.209241 BFGS: 258 09:37:18 28.655661 12.100422 BFGS: 259 09:37:18 28.383440 11.992413 BFGS: 260 09:37:18 28.113544 11.885200 BFGS: 261 09:37:18 27.845969 11.778773 BFGS: 262 09:37:18 27.580711 11.673118 BFGS: 263 09:37:18 27.317767 11.568225 BFGS: 264 09:37:18 27.057133 11.464084 BFGS: 265 09:37:18 26.798804 11.360682 BFGS: 266 09:37:18 26.542777 11.258011 BFGS: 267 09:37:18 26.289048 11.156060 BFGS: 268 09:37:18 26.037613 11.054821 BFGS: 269 09:37:18 25.788468 10.954283 BFGS: 270 09:37:18 25.541608 10.854438 BFGS: 271 09:37:18 25.297030 10.755279 BFGS: 272 09:37:18 25.054727 10.656796 BFGS: 273 09:37:18 24.814696 10.558983 BFGS: 274 09:37:18 24.576930 10.461832 BFGS: 275 09:37:18 24.341424 10.365335 BFGS: 276 09:37:18 24.108173 10.269487 BFGS: 277 09:37:18 23.877169 10.174280 BFGS: 278 09:37:18 23.648407 10.079708 BFGS: 279 09:37:18 23.421878 9.985767 BFGS: 280 09:37:18 23.197576 9.892449 BFGS: 281 09:37:18 22.975493 9.799750 BFGS: 282 09:37:18 22.755610 9.707626 BFGS: 283 09:37:18 22.537900 9.616112 BFGS: 284 09:37:18 22.322353 9.525205 BFGS: 285 09:37:18 22.108959 9.434901 BFGS: 286 09:37:18 21.897704 9.345196 BFGS: 287 09:37:18 21.688448 9.256099 BFGS: 288 09:37:18 21.481127 9.167654 BFGS: 289 09:37:18 21.275736 9.079855 BFGS: 290 09:37:18 21.072264 8.992695 BFGS: 291 09:37:18 20.870696 8.906168 BFGS: 292 09:37:18 20.670994 8.820270 BFGS: 293 09:37:18 20.473148 8.734994 BFGS: 294 09:37:18 20.277149 8.650337 BFGS: 295 09:37:18 20.082989 8.566293 BFGS: 296 09:37:18 19.890657 8.482859 BFGS: 297 09:37:18 19.700144 8.400030 BFGS: 298 09:37:18 19.511439 8.317801 BFGS: 299 09:37:18 19.324532 8.236170 BFGS: 300 09:37:18 19.139411 8.155131 BFGS: 301 09:37:18 18.956067 8.074681 BFGS: 302 09:37:18 18.774486 7.994817 BFGS: 303 09:37:18 18.594659 7.915535 BFGS: 304 09:37:18 18.416572 7.836831 BFGS: 305 09:37:18 18.240214 7.758702 BFGS: 306 09:37:18 18.065572 7.681145 BFGS: 307 09:37:18 17.892634 7.604156 BFGS: 308 09:37:18 17.721388 7.527733 BFGS: 309 09:37:19 17.551820 7.451871 BFGS: 310 09:37:19 17.383918 7.376569 BFGS: 311 09:37:19 17.217668 7.301822 BFGS: 312 09:37:19 17.053058 7.227629 BFGS: 313 09:37:19 16.890073 7.153985 BFGS: 314 09:37:19 16.728702 7.080889 BFGS: 315 09:37:19 16.568930 7.008336 BFGS: 316 09:37:19 16.410745 6.936325 BFGS: 317 09:37:19 16.254132 6.864853 BFGS: 318 09:37:19 16.099079 6.793915 BFGS: 319 09:37:19 15.945572 6.723511 BFGS: 320 09:37:19 15.793597 6.653636 BFGS: 321 09:37:19 15.643141 6.584289 BFGS: 322 09:37:19 15.494191 6.515465 BFGS: 323 09:37:19 15.346733 6.447163 BFGS: 324 09:37:19 15.200755 6.379380 BFGS: 325 09:37:19 15.056243 6.312113 BFGS: 326 09:37:19 14.913183 6.245358 BFGS: 327 09:37:19 14.771564 6.179114 BFGS: 328 09:37:19 14.631371 6.113378 BFGS: 329 09:37:19 14.492592 6.048146 BFGS: 330 09:37:19 14.355215 5.983416 BFGS: 331 09:37:19 14.219226 5.919186 BFGS: 332 09:37:19 14.084613 5.855451 BFGS: 333 09:37:19 13.951364 5.792210 BFGS: 334 09:37:19 13.819467 5.729460 BFGS: 335 09:37:19 13.688908 5.667198 BFGS: 336 09:37:19 13.559676 5.605422 BFGS: 337 09:37:19 13.431760 5.544127 BFGS: 338 09:37:19 13.305147 5.483313 BFGS: 339 09:37:19 13.179826 5.422975 BFGS: 340 09:37:19 13.055785 5.363112 BFGS: 341 09:37:19 12.933013 5.303720 BFGS: 342 09:37:19 12.811498 5.244797 BFGS: 343 09:37:19 12.691231 5.186339 BFGS: 344 09:37:19 12.572198 5.128345 BFGS: 345 09:37:19 12.454391 5.070812 BFGS: 346 09:37:19 12.337798 5.013737 BFGS: 347 09:37:19 12.222408 4.957116 BFGS: 348 09:37:19 12.108212 4.900949 BFGS: 349 09:37:19 11.995199 4.845231 BFGS: 350 09:37:19 11.883338 4.789008 BFGS: 351 09:37:19 11.772512 4.732268 BFGS: 352 09:37:19 11.662709 4.676056 BFGS: 353 09:37:19 11.553918 4.620368 BFGS: 354 09:37:19 11.446125 4.565200 BFGS: 355 09:37:19 11.339318 4.510548 BFGS: 356 09:37:19 11.233484 4.456407 BFGS: 357 09:37:19 11.128612 4.402775 BFGS: 358 09:37:19 11.024688 4.349646 BFGS: 359 09:37:19 10.921701 4.297018 BFGS: 360 09:37:19 10.819638 4.244885 BFGS: 361 09:37:19 10.718487 4.193245 BFGS: 362 09:37:19 10.618236 4.142092 BFGS: 363 09:37:19 10.518872 4.091424 BFGS: 364 09:37:19 10.420385 4.041237 BFGS: 365 09:37:19 10.322761 3.991526 BFGS: 366 09:37:19 10.225989 3.942289 BFGS: 367 09:37:19 10.130056 3.893521 BFGS: 368 09:37:19 10.034952 3.845219 BFGS: 369 09:37:19 9.940663 3.797380 BFGS: 370 09:37:19 9.847178 3.749999 BFGS: 371 09:37:19 9.754486 3.703073 BFGS: 372 09:37:19 9.662573 3.656600 BFGS: 373 09:37:19 9.571429 3.610575 BFGS: 374 09:37:19 9.481042 3.564995 BFGS: 375 09:37:19 9.391399 3.519857 BFGS: 376 09:37:19 9.302487 3.475158 BFGS: 377 09:37:19 9.214287 3.430899 BFGS: 378 09:37:19 9.126802 3.387904 BFGS: 379 09:37:19 9.040023 3.346581 BFGS: 380 09:37:19 8.953941 3.305709 BFGS: 381 09:37:19 8.868544 3.265286 BFGS: 382 09:37:19 8.783823 3.225309 BFGS: 383 09:37:19 8.699768 3.185773 BFGS: 384 09:37:19 8.616369 3.146676 BFGS: 385 09:37:19 8.533616 3.108015 BFGS: 386 09:37:19 8.451499 3.069786 BFGS: 387 09:37:19 8.370008 3.031986 BFGS: 388 09:37:19 8.289132 2.994612 BFGS: 389 09:37:19 8.208863 2.957661 BFGS: 390 09:37:19 8.129188 2.921131 BFGS: 391 09:37:19 8.050099 2.885017 BFGS: 392 09:37:19 7.971586 2.849318 BFGS: 393 09:37:19 7.893637 2.814031 BFGS: 394 09:37:19 7.816243 2.779153 BFGS: 395 09:37:19 7.739393 2.744681 BFGS: 396 09:37:19 7.663077 2.710612 BFGS: 397 09:37:19 7.587285 2.676945 BFGS: 398 09:37:19 7.512007 2.643676 BFGS: 399 09:37:19 7.437231 2.610803 BFGS: 400 09:37:20 7.362947 2.578324 BFGS: 401 09:37:20 7.289146 2.546236 BFGS: 402 09:37:20 7.215815 2.514537 BFGS: 403 09:37:20 7.142946 2.483224 BFGS: 404 09:37:20 7.070528 2.452296 BFGS: 405 09:37:20 6.998550 2.421749 BFGS: 406 09:37:20 6.927023 2.391582 BFGS: 407 09:37:20 6.855958 2.361793 BFGS: 408 09:37:20 6.785346 2.332381 BFGS: 409 09:37:20 6.715180 2.303342 BFGS: 410 09:37:20 6.645451 2.274672 BFGS: 411 09:37:20 6.576154 2.246370 BFGS: 412 09:37:20 6.507280 2.218431 BFGS: 413 09:37:20 6.438821 2.190854 BFGS: 414 09:37:20 6.370772 2.163634 BFGS: 415 09:37:20 6.303125 2.136768 BFGS: 416 09:37:20 6.235873 2.110255 BFGS: 417 09:37:20 6.169009 2.084090 BFGS: 418 09:37:20 6.102528 2.058270 BFGS: 419 09:37:20 6.036423 2.032793 BFGS: 420 09:37:20 5.970688 2.007654 BFGS: 421 09:37:20 5.905318 1.982852 BFGS: 422 09:37:20 5.840307 1.958381 BFGS: 423 09:37:20 5.775649 1.934240 BFGS: 424 09:37:20 5.711340 1.910424 BFGS: 425 09:37:20 5.647375 1.886930 BFGS: 426 09:37:20 5.583750 1.863754 BFGS: 427 09:37:20 5.520460 1.840893 BFGS: 428 09:37:20 5.457503 1.818344 BFGS: 429 09:37:20 5.394873 1.796101 BFGS: 430 09:37:20 5.332569 1.774162 BFGS: 431 09:37:20 5.270588 1.752523 BFGS: 432 09:37:20 5.208926 1.731179 BFGS: 433 09:37:20 5.147584 1.710126 BFGS: 434 09:37:20 5.086558 1.689361 BFGS: 435 09:37:20 5.025848 1.668878 BFGS: 436 09:37:20 4.965452 1.648674 BFGS: 437 09:37:20 4.905372 1.628745 BFGS: 438 09:37:20 4.845607 1.609085 BFGS: 439 09:37:20 4.786158 1.589690 BFGS: 440 09:37:20 4.727025 1.570556 BFGS: 441 09:37:20 4.668211 1.551678 BFGS: 442 09:37:20 4.609718 1.533050 BFGS: 443 09:37:20 4.551547 1.514670 BFGS: 444 09:37:20 4.493704 1.496530 BFGS: 445 09:37:20 4.436190 1.478628 BFGS: 446 09:37:20 4.379010 1.460956 BFGS: 447 09:37:20 4.322169 1.443512 BFGS: 448 09:37:20 4.265672 1.426289 BFGS: 449 09:37:20 4.209525 1.409283 BFGS: 450 09:37:20 4.153733 1.392488 BFGS: 451 09:37:20 4.098304 1.375899 BFGS: 452 09:37:20 4.043244 1.359512 BFGS: 453 09:37:20 3.988562 1.343321 BFGS: 454 09:37:20 3.934265 1.327322 BFGS: 455 09:37:20 3.880362 1.311509 BFGS: 456 09:37:20 3.826862 1.295877 BFGS: 457 09:37:20 3.773774 1.280421 BFGS: 458 09:37:20 3.721109 1.265137 BFGS: 459 09:37:20 3.668810 1.250019 BFGS: 460 09:37:20 3.616844 1.235067 BFGS: 461 09:37:20 3.565228 1.220277 BFGS: 462 09:37:20 3.513972 1.205645 BFGS: 463 09:37:20 3.463091 1.191166 BFGS: 464 09:37:20 3.412595 1.176836 BFGS: 465 09:37:20 3.362497 1.162651 BFGS: 466 09:37:20 3.312809 1.148607 BFGS: 467 09:37:20 3.263545 1.134701 BFGS: 468 09:37:20 3.214715 1.120929 BFGS: 469 09:37:20 3.166333 1.107287 BFGS: 470 09:37:20 3.118412 1.093632 BFGS: 471 09:37:20 3.070983 1.079600 BFGS: 472 09:37:20 3.024088 1.065700 BFGS: 473 09:37:20 2.977737 1.051930 BFGS: 474 09:37:20 2.931941 1.038287 BFGS: 475 09:37:20 2.886709 1.024772 BFGS: 476 09:37:20 2.842051 1.011383 BFGS: 477 09:37:20 2.797975 0.998117 BFGS: 478 09:37:20 2.754490 0.984976 BFGS: 479 09:37:20 2.711509 0.971957 BFGS: 480 09:37:20 2.668889 0.959082 BFGS: 481 09:37:20 2.626629 0.945748 BFGS: 482 09:37:20 2.584692 0.931387 BFGS: 483 09:37:20 2.543015 0.917153 BFGS: 484 09:37:20 2.501587 0.903048 BFGS: 485 09:37:20 2.460412 0.889070 BFGS: 486 09:37:20 2.419492 0.875219 BFGS: 487 09:37:20 2.378832 0.861494 BFGS: 488 09:37:20 2.338434 0.847893 BFGS: 489 09:37:20 2.298302 0.834415 BFGS: 490 09:37:20 2.258442 0.821059 BFGS: 491 09:37:20 2.218856 0.807825 BFGS: 492 09:37:20 2.179549 0.794712 BFGS: 493 09:37:20 2.140526 0.783528 BFGS: 494 09:37:20 2.101792 0.778465 BFGS: 495 09:37:20 2.063351 0.773353 BFGS: 496 09:37:20 2.025208 0.768186 BFGS: 497 09:37:20 1.987369 0.762954 BFGS: 498 09:37:20 1.949839 0.757652 BFGS: 499 09:37:20 1.912623 0.752273 BFGS: 500 09:37:20 1.875726 0.746810 BFGS: 501 09:37:20 1.839153 0.741257 BFGS: 502 09:37:20 1.802911 0.735610 BFGS: 503 09:37:20 1.767005 0.729861 BFGS: 504 09:37:20 1.731440 0.724008 BFGS: 505 09:37:20 1.696223 0.718046 BFGS: 506 09:37:20 1.661357 0.711970 BFGS: 507 09:37:20 1.626862 0.703533 BFGS: 508 09:37:20 1.593012 0.688194 BFGS: 509 09:37:20 1.559950 0.672589 BFGS: 510 09:37:20 1.527684 0.656738 BFGS: 511 09:37:20 1.496223 0.640668 BFGS: 512 09:37:20 1.465575 0.624408 BFGS: 513 09:37:20 1.435749 0.607995 BFGS: 514 09:37:20 1.406749 0.591413 BFGS: 515 09:37:20 1.378504 0.573185 BFGS: 516 09:37:20 1.350950 0.554846 BFGS: 517 09:37:20 1.324092 0.536429 BFGS: 518 09:37:20 1.297934 0.517971 BFGS: 519 09:37:20 1.272481 0.499518 BFGS: 520 09:37:20 1.247736 0.481126 BFGS: 521 09:37:20 1.223700 0.466102 BFGS: 522 09:37:20 1.200377 0.456626 BFGS: 523 09:37:20 1.177764 0.447273 BFGS: 524 09:37:20 1.155863 0.438044 BFGS: 525 09:37:20 1.134669 0.428940 BFGS: 526 09:37:20 1.114180 0.419961 BFGS: 527 09:37:20 1.094389 0.411392 BFGS: 528 09:37:20 1.075280 0.403580 BFGS: 529 09:37:20 1.056850 0.395897 BFGS: 530 09:37:20 1.039088 0.388346 BFGS: 531 09:37:20 1.021980 0.380927 BFGS: 532 09:37:20 1.005508 0.373642 BFGS: 533 09:37:20 0.989654 0.366495 BFGS: 534 09:37:20 0.974398 0.359487 BFGS: 535 09:37:20 0.959715 0.352624 BFGS: 536 09:37:20 0.945580 0.345910 BFGS: 537 09:37:20 0.931973 0.339351 BFGS: 538 09:37:20 0.918885 0.332954 BFGS: 539 09:37:20 0.906285 0.326729 BFGS: 540 09:37:20 0.894135 0.328754 BFGS: 541 09:37:21 0.882400 0.340978 BFGS: 542 09:37:21 0.871040 0.354494 BFGS: 543 09:37:21 0.860015 0.369008 BFGS: 544 09:37:21 0.849284 0.384237 BFGS: 545 09:37:21 0.838807 0.399911 BFGS: 546 09:37:21 0.828544 0.415779 BFGS: 547 09:37:21 0.818457 0.431609 BFGS: 548 09:37:21 0.808509 0.447186 BFGS: 549 09:37:21 0.798666 0.462317 BFGS: 550 09:37:21 0.788899 0.476825 BFGS: 551 09:37:21 0.779125 0.490553 BFGS: 552 09:37:21 0.769302 0.503427 BFGS: 553 09:37:21 0.759416 0.515365 BFGS: 554 09:37:21 0.749456 0.526304 BFGS: 555 09:37:21 0.739416 0.536196 BFGS: 556 09:37:21 0.729295 0.545009 BFGS: 557 09:37:21 0.719093 0.552726 BFGS: 558 09:37:21 0.708817 0.559340 BFGS: 559 09:37:21 0.698473 0.564853 BFGS: 560 09:37:21 0.688071 0.569280 BFGS: 561 09:37:21 0.677622 0.572640 BFGS: 562 09:37:21 0.667139 0.574960 BFGS: 563 09:37:21 0.656635 0.576274 BFGS: 564 09:37:21 0.646124 0.576618 BFGS: 565 09:37:21 0.635619 0.576032 BFGS: 566 09:37:21 0.625136 0.574561 BFGS: 567 09:37:21 0.614689 0.572248 BFGS: 568 09:37:21 0.604289 0.569141 BFGS: 569 09:37:21 0.593951 0.565287 BFGS: 570 09:37:21 0.583685 0.560731 BFGS: 571 09:37:21 0.573502 0.555520 BFGS: 572 09:37:21 0.563412 0.549699 BFGS: 573 09:37:21 0.553423 0.543311 BFGS: 574 09:37:21 0.543542 0.536399 BFGS: 575 09:37:21 0.533775 0.529002 BFGS: 576 09:37:21 0.524127 0.521158 BFGS: 577 09:37:21 0.514602 0.512904 BFGS: 578 09:37:21 0.505202 0.504273 BFGS: 579 09:37:21 0.495929 0.495298 BFGS: 580 09:37:21 0.486724 0.486006 BFGS: 581 09:37:21 0.477690 0.476745 BFGS: 582 09:37:21 0.468828 0.467520 BFGS: 583 09:37:21 0.460135 0.458319 BFGS: 584 09:37:21 0.451607 0.449137 BFGS: 585 09:37:21 0.443241 0.439963 BFGS: 586 09:37:21 0.435032 0.430793 BFGS: 587 09:37:21 0.426978 0.421617 BFGS: 588 09:37:21 0.419075 0.412431 BFGS: 589 09:37:21 0.411320 0.403228 BFGS: 590 09:37:21 0.403757 0.394002 BFGS: 591 09:37:21 0.396468 0.384672 BFGS: 592 09:37:21 0.389426 0.375195 BFGS: 593 09:37:21 0.382622 0.365559 BFGS: 594 09:37:21 0.376049 0.355755 BFGS: 595 09:37:21 0.369692 0.345769 BFGS: 596 09:37:21 0.363531 0.334233 BFGS: 597 09:37:21 0.357532 0.319734 BFGS: 598 09:37:21 0.351812 0.305790 BFGS: 599 09:37:21 0.346336 0.292365 BFGS: 600 09:37:21 0.341068 0.279427 BFGS: 601 09:37:21 0.335971 0.266948 BFGS: 602 09:37:21 0.331012 0.254906 BFGS: 603 09:37:21 0.326154 0.262323 BFGS: 604 09:37:21 0.321359 0.272297 BFGS: 605 09:37:21 0.316592 0.282436 BFGS: 606 09:37:21 0.311814 0.292722 BFGS: 607 09:37:21 0.306986 0.303134 BFGS: 608 09:37:21 0.302069 0.313646 BFGS: 609 09:37:21 0.297023 0.324233 BFGS: 610 09:37:21 0.291811 0.334864 BFGS: 611 09:37:21 0.286392 0.345503 BFGS: 612 09:37:21 0.280729 0.356112 BFGS: 613 09:37:21 0.274785 0.366645 BFGS: 614 09:37:21 0.268523 0.377053 BFGS: 615 09:37:21 0.261910 0.387276 BFGS: 616 09:37:21 0.254910 0.397251 BFGS: 617 09:37:21 0.247491 0.406901 BFGS: 618 09:37:21 0.239624 0.416139 BFGS: 619 09:37:21 0.231277 0.424866 BFGS: 620 09:37:21 0.222424 0.433376 BFGS: 621 09:37:21 0.213198 0.447182 BFGS: 622 09:37:21 0.202866 0.460304 BFGS: 623 09:37:21 0.191169 0.472340 BFGS: 624 09:37:21 0.177717 0.482602 BFGS: 625 09:37:21 0.161949 0.489655 BFGS: 626 09:37:21 0.147620 0.488875 BFGS: 627 09:37:21 0.137639 0.466966 BFGS: 628 09:37:21 0.130899 0.440101 BFGS: 629 09:37:21 0.125240 0.415277 BFGS: 630 09:37:21 0.119976 0.390736 BFGS: 631 09:37:21 0.114990 0.365594 BFGS: 632 09:37:21 0.110238 0.339146 BFGS: 633 09:37:21 0.105657 0.310558 BFGS: 634 09:37:21 0.101118 0.278455 BFGS: 635 09:37:21 0.096304 0.239814 BFGS: 636 09:37:21 0.090251 0.230327 BFGS: 637 09:37:21 0.083551 0.246464 BFGS: 638 09:37:21 0.076205 0.250567 BFGS: 639 09:37:21 0.070296 0.247667 BFGS: 640 09:37:21 0.065052 0.241810 BFGS: 641 09:37:21 0.060230 0.234217 BFGS: 642 09:37:21 0.055761 0.225391 BFGS: 643 09:37:21 0.051630 0.215551 BFGS: 644 09:37:21 0.047773 0.204769 BFGS: 645 09:37:21 0.044086 0.194086 BFGS: 646 09:37:21 0.040584 0.183725 BFGS: 647 09:37:21 0.037280 0.173519 BFGS: 648 09:37:22 0.034189 0.163337 BFGS: 649 09:37:22 0.031331 0.153071 BFGS: 650 09:37:22 0.028841 0.142624 BFGS: 651 09:37:22 0.027012 0.130161 BFGS: 652 09:37:22 0.025698 0.112663 BFGS: 653 09:37:22 0.024958 0.099348 BFGS: 654 09:37:22 0.023757 0.094954 BFGS: 655 09:37:22 0.022516 0.099409 BFGS: 656 09:37:22 0.021656 0.098855 BFGS: 657 09:37:22 0.020831 0.096287 BFGS: 658 09:37:22 0.020032 0.092605 BFGS: 659 09:37:22 0.019367 0.087930 BFGS: 660 09:37:22 0.018880 0.081583 BFGS: 661 09:37:22 0.018550 0.073484 BFGS: 662 09:37:22 0.018360 0.066518 BFGS: 663 09:37:22 0.018115 0.063700 BFGS: 664 09:37:22 0.017293 0.054862 BFGS: 665 09:37:22 0.016615 0.048680 BFGS: 666 09:37:22 0.015725 0.046942 BFGS: 667 09:37:22 0.014658 0.045690 BFGS: 668 09:37:22 0.013381 0.043189 BFGS: 669 09:37:22 0.011926 0.040919 BFGS: 670 09:37:22 0.010345 0.039261 BFGS: 671 09:37:22 0.008691 0.037027 BFGS: 672 09:37:22 0.007127 0.034373 BFGS: 673 09:37:22 0.005685 0.031363 BFGS: 674 09:37:22 0.004375 0.028028 BFGS: 675 09:37:22 0.003239 0.024498 BFGS: 676 09:37:22 0.002283 0.020840 BFGS: 677 09:37:22 0.001497 0.017062 BFGS: 678 09:37:22 0.000878 0.013168 BFGS: 679 09:37:22 0.000422 0.009155 BFGS: 680 09:37:22 0.000132 0.005014 BFGS: 681 09:37:22 0.000008 0.001626 BFGS: 682 09:37:22 0.000001 0.000510 BFGS: 683 09:37:22 0.000000 0.000088 BFGS: 684 09:37:22 0.000000 0.000000 BFGS: 685 09:37:22 0.000000 0.000000 Minimization converged after 685 steps. Maximum force component: 6.0857379741713e-13 eV/Angstrom Maximum stress component: 4.544661634046346e-15 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'] basis = [[6.23308469e-01 0.00000000e+00 1.51517367e-01] [3.76691531e-01 1.00000000e+00 8.48482633e-01] [1.23308469e-01 5.00000000e-01 1.51517367e-01] [8.76691531e-01 5.00000000e-01 8.48482633e-01] [9.28168196e-01 4.14887310e-18 2.45576979e-01] [7.18318041e-02 1.00000000e+00 7.54423021e-01] [4.28168196e-01 5.00000000e-01 2.45576979e-01] [5.71831804e-01 5.00000000e-01 7.54423021e-01] [8.24507419e-01 8.28239274e-01 7.11837101e-01] [1.75492581e-01 8.28239274e-01 2.88162899e-01] [3.24507419e-01 3.28239274e-01 7.11837101e-01] [6.75492581e-01 3.28239274e-01 2.88162899e-01] [1.75492581e-01 1.71760726e-01 2.88162899e-01] [8.24507419e-01 1.71760726e-01 7.11837101e-01] [6.75492581e-01 6.71760726e-01 2.88162899e-01] [3.24507419e-01 6.71760726e-01 7.11837101e-01]] cellpar = Cell([[18.174015236816185, -2.4728406338563135e-15, 6.268068611589421], [1.1540443158641714e-15, 16.010644954063388, 7.413957838495968e-15], [-3.306114980881835, 3.9525776946921774e-15, 8.984272435650428]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.38658863e-29 -6.08573797e-13 -2.81808790e-28] [-4.38658863e-29 -6.08573797e-13 -2.81808790e-28] [-4.38658863e-29 -6.08573797e-13 -2.81808790e-28] [-4.38658863e-29 -6.08573797e-13 -2.81808790e-28] [ 4.38658863e-29 6.08573797e-13 2.81808790e-28] [ 4.38658863e-29 6.08573797e-13 2.81808790e-28] [ 4.38658863e-29 6.08573797e-13 2.81808790e-28] [ 4.38658863e-29 6.08573797e-13 2.81808790e-28]] stress = [-2.93334208e-45 -4.54466163e-15 -2.35585680e-45 -2.05940655e-30 5.21371288e-46 -2.35927820e-31] energy per atom = 2.7755575615628914e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0