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 16:12:35 1518.398037 952.7463 BFGS: 1 16:12:35 943.604798 503.8133 BFGS: 2 16:12:35 903.822031 481.7535 BFGS: 3 16:12:35 876.458656 536.3577 BFGS: 4 16:12:35 842.295966 505.9661 BFGS: 5 16:12:35 812.685796 484.8924 BFGS: 6 16:12:35 783.741997 463.8563 BFGS: 7 16:12:35 747.682383 436.4751 BFGS: 8 16:12:35 714.550453 415.4984 BFGS: 9 16:12:35 680.885366 393.4198 BFGS: 10 16:12:35 643.279392 366.0127 BFGS: 11 16:12:35 615.373699 346.4626 BFGS: 12 16:12:35 591.922555 330.3536 BFGS: 13 16:12:35 571.079553 316.2365 BFGS: 14 16:12:35 552.026139 303.4793 BFGS: 15 16:12:35 534.329939 291.7497 BFGS: 16 16:12:35 517.733443 280.8495 BFGS: 17 16:12:35 502.067866 270.6483 BFGS: 18 16:12:35 487.214435 261.0538 BFGS: 19 16:12:36 473.084274 251.9974 BFGS: 20 16:12:36 459.929433 243.6281 BFGS: 21 16:12:36 447.713332 235.9104 BFGS: 22 16:12:36 436.303764 228.7502 BFGS: 23 16:12:36 425.595097 222.0726 BFGS: 24 16:12:36 415.501644 215.8170 BFGS: 25 16:12:36 405.952908 209.9335 BFGS: 26 16:12:36 396.897166 204.3851 BFGS: 27 16:12:36 388.285470 199.1374 BFGS: 28 16:12:36 380.074820 194.1615 BFGS: 29 16:12:36 372.227895 189.4296 BFGS: 30 16:12:36 364.713977 184.9208 BFGS: 31 16:12:36 357.506013 180.6170 BFGS: 32 16:12:36 350.579351 176.5009 BFGS: 33 16:12:36 343.912378 172.5572 BFGS: 34 16:12:36 337.486029 168.7727 BFGS: 35 16:12:36 331.283334 165.1356 BFGS: 36 16:12:36 325.294206 161.6385 BFGS: 37 16:12:36 319.505585 158.2723 BFGS: 38 16:12:36 313.904646 155.0282 BFGS: 39 16:12:36 308.479806 151.8984 BFGS: 40 16:12:36 303.221727 148.8764 BFGS: 41 16:12:36 298.124503 145.9578 BFGS: 42 16:12:37 293.178954 143.1364 BFGS: 43 16:12:37 288.376684 140.4066 BFGS: 44 16:12:37 283.710003 137.7631 BFGS: 45 16:12:37 279.171853 135.2013 BFGS: 46 16:12:37 274.755741 132.7167 BFGS: 47 16:12:37 270.455677 130.3053 BFGS: 48 16:12:37 266.266131 127.9634 BFGS: 49 16:12:37 262.181975 125.6871 BFGS: 50 16:12:37 258.198634 123.4725 BFGS: 51 16:12:37 254.312644 121.3194 BFGS: 52 16:12:37 250.519651 119.2248 BFGS: 53 16:12:37 246.815663 117.1859 BFGS: 54 16:12:37 243.196950 115.2002 BFGS: 55 16:12:37 239.660316 113.2657 BFGS: 56 16:12:37 236.203015 111.3807 BFGS: 57 16:12:37 232.821925 109.5429 BFGS: 58 16:12:37 229.514126 107.7503 BFGS: 59 16:12:37 226.276886 106.0009 BFGS: 60 16:12:37 223.107595 104.2924 BFGS: 61 16:12:37 220.003612 102.6232 BFGS: 62 16:12:37 216.962621 100.9935 BFGS: 63 16:12:37 213.982395 99.4014 BFGS: 64 16:12:37 211.061654 97.8461 BFGS: 65 16:12:37 208.198348 96.3261 BFGS: 66 16:12:37 205.390544 94.8400 BFGS: 67 16:12:37 202.636413 93.3866 BFGS: 68 16:12:37 199.934222 91.9646 BFGS: 69 16:12:37 197.282327 90.5729 BFGS: 70 16:12:37 194.679165 89.2105 BFGS: 71 16:12:37 192.123250 87.8764 BFGS: 72 16:12:37 189.613167 86.5697 BFGS: 73 16:12:37 187.147567 85.2893 BFGS: 74 16:12:37 184.725163 84.0346 BFGS: 75 16:12:37 182.344724 82.8046 BFGS: 76 16:12:37 180.005076 81.5987 BFGS: 77 16:12:37 177.705094 80.4161 BFGS: 78 16:12:37 175.443703 79.2560 BFGS: 79 16:12:37 173.219871 78.1179 BFGS: 80 16:12:37 171.032610 77.0010 BFGS: 81 16:12:37 168.880972 75.9048 BFGS: 82 16:12:37 166.764047 74.8288 BFGS: 83 16:12:37 164.680961 73.7722 BFGS: 84 16:12:37 162.630873 72.7346 BFGS: 85 16:12:37 160.612922 71.7156 BFGS: 86 16:12:37 158.626028 70.7145 BFGS: 87 16:12:37 156.669554 69.7311 BFGS: 88 16:12:37 154.742942 68.7650 BFGS: 89 16:12:37 152.845455 67.8157 BFGS: 90 16:12:37 150.976252 66.8827 BFGS: 91 16:12:38 149.134666 65.9659 BFGS: 92 16:12:38 147.320062 65.0669 BFGS: 93 16:12:38 145.531878 64.1835 BFGS: 94 16:12:38 143.769524 63.3151 BFGS: 95 16:12:38 142.032429 62.4614 BFGS: 96 16:12:38 140.320042 61.6220 BFGS: 97 16:12:38 138.631831 60.7965 BFGS: 98 16:12:38 136.967282 59.9845 BFGS: 99 16:12:38 135.325896 59.1856 BFGS: 100 16:12:38 133.707095 58.3999 BFGS: 101 16:12:38 132.110195 57.6276 BFGS: 102 16:12:38 130.534718 56.8678 BFGS: 103 16:12:38 128.980227 56.1202 BFGS: 104 16:12:38 127.446301 55.3844 BFGS: 105 16:12:38 125.932532 54.6602 BFGS: 106 16:12:38 124.438524 53.9473 BFGS: 107 16:12:38 122.966613 53.2467 BFGS: 108 16:12:38 121.520174 52.5598 BFGS: 109 16:12:38 120.098580 51.8864 BFGS: 110 16:12:38 118.701224 51.2259 BFGS: 111 16:12:38 117.327519 50.5781 BFGS: 112 16:12:38 115.976899 49.9426 BFGS: 113 16:12:38 114.648817 49.3190 BFGS: 114 16:12:38 113.342741 48.7070 BFGS: 115 16:12:38 112.058158 48.1064 BFGS: 116 16:12:38 110.794571 47.5167 BFGS: 117 16:12:38 109.551497 46.9375 BFGS: 118 16:12:38 108.328476 46.3685 BFGS: 119 16:12:38 107.125060 45.8098 BFGS: 120 16:12:38 105.940808 45.2609 BFGS: 121 16:12:38 104.775291 44.7217 BFGS: 122 16:12:38 103.628097 44.1919 BFGS: 123 16:12:38 102.498820 43.6713 BFGS: 124 16:12:38 101.387069 43.1597 BFGS: 125 16:12:38 100.292465 42.6568 BFGS: 126 16:12:38 99.214638 42.1624 BFGS: 127 16:12:38 98.153228 41.6763 BFGS: 128 16:12:38 97.107885 41.1983 BFGS: 129 16:12:38 96.078270 40.7282 BFGS: 130 16:12:38 95.064051 40.2659 BFGS: 131 16:12:38 94.064907 39.8111 BFGS: 132 16:12:38 93.080497 39.3620 BFGS: 133 16:12:38 92.110519 38.9201 BFGS: 134 16:12:38 91.154681 38.4854 BFGS: 135 16:12:38 90.212691 38.0577 BFGS: 136 16:12:38 89.284267 37.6369 BFGS: 137 16:12:38 88.369130 37.2219 BFGS: 138 16:12:38 87.466985 36.8127 BFGS: 139 16:12:38 86.577567 36.4100 BFGS: 140 16:12:38 85.700617 36.0136 BFGS: 141 16:12:38 84.835885 35.6233 BFGS: 142 16:12:38 83.983128 35.2390 BFGS: 143 16:12:38 83.142107 34.8624 BFGS: 144 16:12:38 82.312590 34.4918 BFGS: 145 16:12:38 81.494352 34.1267 BFGS: 146 16:12:38 80.687142 33.7670 BFGS: 147 16:12:39 79.890771 33.4128 BFGS: 148 16:12:39 79.105039 33.0638 BFGS: 149 16:12:39 78.329740 32.7200 BFGS: 150 16:12:39 77.564672 32.3812 BFGS: 151 16:12:39 76.809638 32.0476 BFGS: 152 16:12:39 76.064419 31.7204 BFGS: 153 16:12:39 75.328801 31.3979 BFGS: 154 16:12:39 74.602600 31.0799 BFGS: 155 16:12:39 73.885636 30.7664 BFGS: 156 16:12:39 73.177733 30.4573 BFGS: 157 16:12:39 72.478719 30.1524 BFGS: 158 16:12:39 71.788427 29.8517 BFGS: 159 16:12:39 71.106686 29.5551 BFGS: 160 16:12:39 70.433299 29.2625 BFGS: 161 16:12:39 69.768099 28.9739 BFGS: 162 16:12:39 69.110937 28.6892 BFGS: 163 16:12:39 68.461665 28.4082 BFGS: 164 16:12:39 67.820138 28.1310 BFGS: 165 16:12:39 67.186217 27.8573 BFGS: 166 16:12:39 66.559763 27.5872 BFGS: 167 16:12:39 65.940640 27.3206 BFGS: 168 16:12:39 65.328716 27.0573 BFGS: 169 16:12:39 64.723861 26.7974 BFGS: 170 16:12:39 64.125921 26.5413 BFGS: 171 16:12:39 63.534725 26.2885 BFGS: 172 16:12:39 62.950150 26.0389 BFGS: 173 16:12:39 62.372083 25.7923 BFGS: 174 16:12:39 61.800408 25.5488 BFGS: 175 16:12:39 61.235014 25.3081 BFGS: 176 16:12:39 60.675792 25.0704 BFGS: 177 16:12:39 60.122556 24.8352 BFGS: 178 16:12:39 59.575148 24.6030 BFGS: 179 16:12:39 59.033467 24.3736 BFGS: 180 16:12:39 58.497411 24.1472 BFGS: 181 16:12:39 57.966882 23.9234 BFGS: 182 16:12:39 57.441784 23.7024 BFGS: 183 16:12:39 56.922021 23.4840 BFGS: 184 16:12:39 56.407501 23.2682 BFGS: 185 16:12:39 55.898133 23.0548 BFGS: 186 16:12:39 55.393826 22.8439 BFGS: 187 16:12:39 54.894478 22.6358 BFGS: 188 16:12:39 54.400021 22.4308 BFGS: 189 16:12:39 53.910498 22.2281 BFGS: 190 16:12:39 53.425818 22.0276 BFGS: 191 16:12:39 52.945892 21.8293 BFGS: 192 16:12:39 52.470567 21.6332 BFGS: 193 16:12:39 51.999934 21.4393 BFGS: 194 16:12:39 51.533900 21.2476 BFGS: 195 16:12:39 51.072377 21.0581 BFGS: 196 16:12:39 50.615279 20.8706 BFGS: 197 16:12:39 50.162523 20.6852 BFGS: 198 16:12:39 49.714027 20.5019 BFGS: 199 16:12:39 49.269713 20.3207 BFGS: 200 16:12:39 48.829492 20.1419 BFGS: 201 16:12:39 48.393288 19.9650 BFGS: 202 16:12:39 47.961028 19.7900 BFGS: 203 16:12:39 47.532643 19.6167 BFGS: 204 16:12:39 47.108067 19.4452 BFGS: 205 16:12:39 46.687234 19.2754 BFGS: 206 16:12:39 46.270082 19.1073 BFGS: 207 16:12:39 45.856550 18.9409 BFGS: 208 16:12:39 45.446580 18.7761 BFGS: 209 16:12:39 45.040115 18.6128 BFGS: 210 16:12:39 44.637101 18.4512 BFGS: 211 16:12:39 44.237485 18.2910 BFGS: 212 16:12:39 43.841218 18.1323 BFGS: 213 16:12:39 43.448252 17.9751 BFGS: 214 16:12:39 43.058549 17.8194 BFGS: 215 16:12:39 42.672067 17.6650 BFGS: 216 16:12:39 42.288762 17.5120 BFGS: 217 16:12:39 41.908592 17.3603 BFGS: 218 16:12:39 41.531516 17.2099 BFGS: 219 16:12:39 41.157497 17.0609 BFGS: 220 16:12:40 40.786498 16.9131 BFGS: 221 16:12:40 40.418484 16.7665 BFGS: 222 16:12:40 40.053421 16.6212 BFGS: 223 16:12:40 39.691277 16.4771 BFGS: 224 16:12:40 39.332021 16.3341 BFGS: 225 16:12:40 38.975626 16.1923 BFGS: 226 16:12:40 38.622062 16.0517 BFGS: 227 16:12:40 38.271305 15.9121 BFGS: 228 16:12:40 37.923329 15.7737 BFGS: 229 16:12:40 37.578112 15.6363 BFGS: 230 16:12:40 37.235630 15.5000 BFGS: 231 16:12:40 36.895864 15.3647 BFGS: 232 16:12:40 36.558793 15.2304 BFGS: 233 16:12:40 36.224361 15.0971 BFGS: 234 16:12:40 35.892538 14.9648 BFGS: 235 16:12:40 35.563306 14.8334 BFGS: 236 16:12:40 35.236649 14.7030 BFGS: 237 16:12:40 34.912553 14.5734 BFGS: 238 16:12:40 34.591005 14.4448 BFGS: 239 16:12:40 34.271938 14.3171 BFGS: 240 16:12:40 33.955243 14.1904 BFGS: 241 16:12:40 33.640920 14.0647 BFGS: 242 16:12:40 33.328961 13.9400 BFGS: 243 16:12:40 33.019359 13.8164 BFGS: 244 16:12:40 32.712107 13.6938 BFGS: 245 16:12:40 32.407200 13.5728 BFGS: 246 16:12:40 32.104632 13.4551 BFGS: 247 16:12:40 31.804401 13.3382 BFGS: 248 16:12:40 31.506503 13.2222 BFGS: 249 16:12:40 31.210934 13.1071 BFGS: 250 16:12:40 30.917693 12.9928 BFGS: 251 16:12:40 30.626778 12.8794 BFGS: 252 16:12:40 30.338150 12.7659 BFGS: 253 16:12:40 30.051850 12.6529 BFGS: 254 16:12:40 29.767912 12.5407 BFGS: 255 16:12:40 29.486331 12.4294 BFGS: 256 16:12:40 29.207100 12.3189 BFGS: 257 16:12:40 28.930213 12.2092 BFGS: 258 16:12:40 28.655661 12.1004 BFGS: 259 16:12:40 28.383440 11.9924 BFGS: 260 16:12:40 28.113544 11.8852 BFGS: 261 16:12:40 27.845969 11.7788 BFGS: 262 16:12:40 27.580711 11.6731 BFGS: 263 16:12:40 27.317767 11.5682 BFGS: 264 16:12:40 27.057133 11.4641 BFGS: 265 16:12:40 26.798804 11.3607 BFGS: 266 16:12:40 26.542777 11.2580 BFGS: 267 16:12:40 26.289048 11.1561 BFGS: 268 16:12:40 26.037613 11.0548 BFGS: 269 16:12:40 25.788468 10.9543 BFGS: 270 16:12:40 25.541608 10.8544 BFGS: 271 16:12:40 25.297030 10.7553 BFGS: 272 16:12:40 25.054727 10.6568 BFGS: 273 16:12:40 24.814696 10.5590 BFGS: 274 16:12:40 24.576930 10.4618 BFGS: 275 16:12:40 24.341424 10.3653 BFGS: 276 16:12:40 24.108173 10.2695 BFGS: 277 16:12:40 23.877169 10.1743 BFGS: 278 16:12:40 23.648407 10.0797 BFGS: 279 16:12:40 23.421878 9.9858 BFGS: 280 16:12:40 23.197576 9.8924 BFGS: 281 16:12:40 22.975493 9.7997 BFGS: 282 16:12:40 22.755610 9.7076 BFGS: 283 16:12:40 22.537900 9.6161 BFGS: 284 16:12:40 22.322353 9.5252 BFGS: 285 16:12:40 22.108959 9.4349 BFGS: 286 16:12:40 21.897704 9.3452 BFGS: 287 16:12:40 21.688448 9.2561 BFGS: 288 16:12:41 21.481127 9.1677 BFGS: 289 16:12:41 21.275736 9.0799 BFGS: 290 16:12:41 21.072264 8.9927 BFGS: 291 16:12:41 20.870696 8.9062 BFGS: 292 16:12:41 20.670994 8.8203 BFGS: 293 16:12:41 20.473148 8.7350 BFGS: 294 16:12:41 20.277149 8.6503 BFGS: 295 16:12:41 20.082989 8.5663 BFGS: 296 16:12:41 19.890657 8.4829 BFGS: 297 16:12:41 19.700144 8.4000 BFGS: 298 16:12:41 19.511439 8.3178 BFGS: 299 16:12:41 19.324532 8.2362 BFGS: 300 16:12:41 19.139411 8.1551 BFGS: 301 16:12:41 18.956067 8.0747 BFGS: 302 16:12:41 18.774486 7.9948 BFGS: 303 16:12:41 18.594659 7.9155 BFGS: 304 16:12:41 18.416572 7.8368 BFGS: 305 16:12:41 18.240214 7.7587 BFGS: 306 16:12:41 18.065572 7.6811 BFGS: 307 16:12:41 17.892634 7.6042 BFGS: 308 16:12:41 17.721388 7.5277 BFGS: 309 16:12:41 17.551820 7.4519 BFGS: 310 16:12:41 17.383918 7.3766 BFGS: 311 16:12:41 17.217668 7.3018 BFGS: 312 16:12:41 17.053058 7.2276 BFGS: 313 16:12:41 16.890073 7.1540 BFGS: 314 16:12:41 16.728702 7.0809 BFGS: 315 16:12:41 16.568930 7.0083 BFGS: 316 16:12:41 16.410745 6.9363 BFGS: 317 16:12:41 16.254132 6.8649 BFGS: 318 16:12:41 16.099079 6.7939 BFGS: 319 16:12:41 15.945572 6.7235 BFGS: 320 16:12:41 15.793597 6.6536 BFGS: 321 16:12:41 15.643141 6.5843 BFGS: 322 16:12:41 15.494191 6.5155 BFGS: 323 16:12:41 15.346733 6.4472 BFGS: 324 16:12:41 15.200755 6.3794 BFGS: 325 16:12:41 15.056243 6.3121 BFGS: 326 16:12:41 14.913183 6.2454 BFGS: 327 16:12:41 14.771564 6.1791 BFGS: 328 16:12:41 14.631371 6.1134 BFGS: 329 16:12:41 14.492592 6.0481 BFGS: 330 16:12:41 14.355215 5.9834 BFGS: 331 16:12:41 14.219226 5.9192 BFGS: 332 16:12:41 14.084613 5.8555 BFGS: 333 16:12:41 13.951364 5.7922 BFGS: 334 16:12:41 13.819467 5.7295 BFGS: 335 16:12:41 13.688908 5.6672 BFGS: 336 16:12:41 13.559676 5.6054 BFGS: 337 16:12:41 13.431760 5.5441 BFGS: 338 16:12:41 13.305147 5.4833 BFGS: 339 16:12:41 13.179826 5.4230 BFGS: 340 16:12:41 13.055785 5.3631 BFGS: 341 16:12:41 12.933013 5.3037 BFGS: 342 16:12:41 12.811498 5.2448 BFGS: 343 16:12:41 12.691231 5.1863 BFGS: 344 16:12:41 12.572198 5.1283 BFGS: 345 16:12:41 12.454391 5.0708 BFGS: 346 16:12:41 12.337798 5.0137 BFGS: 347 16:12:41 12.222408 4.9571 BFGS: 348 16:12:41 12.108212 4.9009 BFGS: 349 16:12:41 11.995199 4.8452 BFGS: 350 16:12:41 11.883338 4.7890 BFGS: 351 16:12:41 11.772512 4.7323 BFGS: 352 16:12:41 11.662709 4.6761 BFGS: 353 16:12:41 11.553918 4.6204 BFGS: 354 16:12:41 11.446125 4.5652 BFGS: 355 16:12:41 11.339318 4.5105 BFGS: 356 16:12:41 11.233484 4.4564 BFGS: 357 16:12:41 11.128612 4.4028 BFGS: 358 16:12:41 11.024688 4.3496 BFGS: 359 16:12:41 10.921701 4.2970 BFGS: 360 16:12:41 10.819638 4.2449 BFGS: 361 16:12:41 10.718487 4.1932 BFGS: 362 16:12:41 10.618236 4.1421 BFGS: 363 16:12:41 10.518872 4.0914 BFGS: 364 16:12:41 10.420385 4.0412 BFGS: 365 16:12:41 10.322761 3.9915 BFGS: 366 16:12:41 10.225989 3.9423 BFGS: 367 16:12:41 10.130056 3.8935 BFGS: 368 16:12:42 10.034952 3.8452 BFGS: 369 16:12:42 9.940663 3.7974 BFGS: 370 16:12:42 9.847178 3.7500 BFGS: 371 16:12:42 9.754486 3.7031 BFGS: 372 16:12:42 9.662573 3.6566 BFGS: 373 16:12:42 9.571429 3.6106 BFGS: 374 16:12:42 9.481042 3.5650 BFGS: 375 16:12:42 9.391399 3.5199 BFGS: 376 16:12:42 9.302487 3.4752 BFGS: 377 16:12:42 9.214287 3.4309 BFGS: 378 16:12:42 9.126802 3.3879 BFGS: 379 16:12:42 9.040023 3.3466 BFGS: 380 16:12:42 8.953941 3.3057 BFGS: 381 16:12:42 8.868544 3.2653 BFGS: 382 16:12:42 8.783823 3.2253 BFGS: 383 16:12:42 8.699768 3.1858 BFGS: 384 16:12:42 8.616369 3.1467 BFGS: 385 16:12:42 8.533616 3.1080 BFGS: 386 16:12:42 8.451499 3.0698 BFGS: 387 16:12:42 8.370008 3.0320 BFGS: 388 16:12:42 8.289132 2.9946 BFGS: 389 16:12:42 8.208863 2.9577 BFGS: 390 16:12:42 8.129188 2.9211 BFGS: 391 16:12:42 8.050099 2.8850 BFGS: 392 16:12:42 7.971586 2.8493 BFGS: 393 16:12:42 7.893637 2.8140 BFGS: 394 16:12:42 7.816243 2.7792 BFGS: 395 16:12:42 7.739393 2.7447 BFGS: 396 16:12:42 7.663077 2.7106 BFGS: 397 16:12:42 7.587285 2.6769 BFGS: 398 16:12:42 7.512007 2.6437 BFGS: 399 16:12:42 7.437231 2.6108 BFGS: 400 16:12:42 7.362947 2.5783 BFGS: 401 16:12:42 7.289146 2.5462 BFGS: 402 16:12:42 7.215815 2.5145 BFGS: 403 16:12:42 7.142946 2.4832 BFGS: 404 16:12:42 7.070528 2.4523 BFGS: 405 16:12:42 6.998550 2.4217 BFGS: 406 16:12:42 6.927023 2.3916 BFGS: 407 16:12:42 6.855958 2.3618 BFGS: 408 16:12:42 6.785346 2.3324 BFGS: 409 16:12:42 6.715180 2.3033 BFGS: 410 16:12:42 6.645451 2.2747 BFGS: 411 16:12:42 6.576154 2.2464 BFGS: 412 16:12:42 6.507280 2.2184 BFGS: 413 16:12:42 6.438821 2.1909 BFGS: 414 16:12:42 6.370772 2.1636 BFGS: 415 16:12:42 6.303125 2.1368 BFGS: 416 16:12:42 6.235873 2.1103 BFGS: 417 16:12:42 6.169009 2.0841 BFGS: 418 16:12:42 6.102528 2.0583 BFGS: 419 16:12:42 6.036423 2.0328 BFGS: 420 16:12:42 5.970688 2.0077 BFGS: 421 16:12:42 5.905318 1.9829 BFGS: 422 16:12:42 5.840307 1.9584 BFGS: 423 16:12:42 5.775649 1.9342 BFGS: 424 16:12:42 5.711340 1.9104 BFGS: 425 16:12:42 5.647375 1.8869 BFGS: 426 16:12:42 5.583750 1.8638 BFGS: 427 16:12:42 5.520460 1.8409 BFGS: 428 16:12:42 5.457503 1.8183 BFGS: 429 16:12:42 5.394873 1.7961 BFGS: 430 16:12:42 5.332569 1.7742 BFGS: 431 16:12:42 5.270588 1.7525 BFGS: 432 16:12:42 5.208926 1.7312 BFGS: 433 16:12:42 5.147584 1.7101 BFGS: 434 16:12:42 5.086558 1.6894 BFGS: 435 16:12:42 5.025848 1.6689 BFGS: 436 16:12:42 4.965452 1.6487 BFGS: 437 16:12:42 4.905372 1.6287 BFGS: 438 16:12:42 4.845607 1.6091 BFGS: 439 16:12:42 4.786158 1.5897 BFGS: 440 16:12:42 4.727025 1.5706 BFGS: 441 16:12:42 4.668211 1.5517 BFGS: 442 16:12:42 4.609718 1.5331 BFGS: 443 16:12:42 4.551547 1.5147 BFGS: 444 16:12:42 4.493704 1.4965 BFGS: 445 16:12:42 4.436190 1.4786 BFGS: 446 16:12:42 4.379010 1.4610 BFGS: 447 16:12:42 4.322169 1.4435 BFGS: 448 16:12:42 4.265672 1.4263 BFGS: 449 16:12:42 4.209525 1.4093 BFGS: 450 16:12:42 4.153733 1.3925 BFGS: 451 16:12:42 4.098304 1.3759 BFGS: 452 16:12:42 4.043244 1.3595 BFGS: 453 16:12:42 3.988562 1.3433 BFGS: 454 16:12:42 3.934265 1.3273 BFGS: 455 16:12:42 3.880362 1.3115 BFGS: 456 16:12:42 3.826862 1.2959 BFGS: 457 16:12:42 3.773774 1.2804 BFGS: 458 16:12:42 3.721109 1.2651 BFGS: 459 16:12:42 3.668810 1.2500 BFGS: 460 16:12:42 3.616844 1.2351 BFGS: 461 16:12:42 3.565228 1.2203 BFGS: 462 16:12:42 3.513972 1.2056 BFGS: 463 16:12:42 3.463091 1.1912 BFGS: 464 16:12:42 3.412595 1.1768 BFGS: 465 16:12:42 3.362497 1.1627 BFGS: 466 16:12:43 3.312809 1.1486 BFGS: 467 16:12:43 3.263545 1.1347 BFGS: 468 16:12:43 3.214715 1.1209 BFGS: 469 16:12:43 3.166333 1.1073 BFGS: 470 16:12:43 3.118412 1.0936 BFGS: 471 16:12:43 3.070983 1.0796 BFGS: 472 16:12:43 3.024088 1.0657 BFGS: 473 16:12:43 2.977737 1.0519 BFGS: 474 16:12:43 2.931941 1.0383 BFGS: 475 16:12:43 2.886709 1.0248 BFGS: 476 16:12:43 2.842051 1.0114 BFGS: 477 16:12:43 2.797975 0.9981 BFGS: 478 16:12:43 2.754490 0.9850 BFGS: 479 16:12:43 2.711509 0.9720 BFGS: 480 16:12:43 2.668889 0.9591 BFGS: 481 16:12:43 2.626629 0.9457 BFGS: 482 16:12:43 2.584692 0.9314 BFGS: 483 16:12:43 2.543015 0.9172 BFGS: 484 16:12:43 2.501587 0.9030 BFGS: 485 16:12:43 2.460412 0.8891 BFGS: 486 16:12:43 2.419492 0.8752 BFGS: 487 16:12:43 2.378832 0.8615 BFGS: 488 16:12:43 2.338434 0.8479 BFGS: 489 16:12:43 2.298302 0.8344 BFGS: 490 16:12:43 2.258442 0.8211 BFGS: 491 16:12:43 2.218856 0.8078 BFGS: 492 16:12:43 2.179549 0.7947 BFGS: 493 16:12:43 2.140526 0.7835 BFGS: 494 16:12:43 2.101792 0.7785 BFGS: 495 16:12:43 2.063351 0.7734 BFGS: 496 16:12:43 2.025208 0.7682 BFGS: 497 16:12:43 1.987369 0.7630 BFGS: 498 16:12:43 1.949839 0.7577 BFGS: 499 16:12:43 1.912623 0.7523 BFGS: 500 16:12:43 1.875726 0.7468 BFGS: 501 16:12:43 1.839153 0.7413 BFGS: 502 16:12:43 1.802911 0.7356 BFGS: 503 16:12:43 1.767005 0.7299 BFGS: 504 16:12:43 1.731440 0.7240 BFGS: 505 16:12:43 1.696223 0.7180 BFGS: 506 16:12:43 1.661357 0.7120 BFGS: 507 16:12:43 1.626862 0.7035 BFGS: 508 16:12:43 1.593012 0.6882 BFGS: 509 16:12:43 1.559950 0.6726 BFGS: 510 16:12:43 1.527684 0.6567 BFGS: 511 16:12:43 1.496223 0.6407 BFGS: 512 16:12:43 1.465575 0.6244 BFGS: 513 16:12:43 1.435749 0.6080 BFGS: 514 16:12:43 1.406749 0.5914 BFGS: 515 16:12:43 1.378504 0.5732 BFGS: 516 16:12:43 1.350950 0.5548 BFGS: 517 16:12:43 1.324092 0.5364 BFGS: 518 16:12:43 1.297934 0.5180 BFGS: 519 16:12:43 1.272481 0.4995 BFGS: 520 16:12:43 1.247736 0.4811 BFGS: 521 16:12:43 1.223700 0.4661 BFGS: 522 16:12:43 1.200377 0.4566 BFGS: 523 16:12:43 1.177764 0.4473 BFGS: 524 16:12:43 1.155863 0.4380 BFGS: 525 16:12:43 1.134669 0.4289 BFGS: 526 16:12:43 1.114180 0.4200 BFGS: 527 16:12:43 1.094389 0.4114 BFGS: 528 16:12:43 1.075280 0.4036 BFGS: 529 16:12:43 1.056850 0.3959 BFGS: 530 16:12:43 1.039088 0.3883 BFGS: 531 16:12:43 1.021980 0.3809 BFGS: 532 16:12:43 1.005508 0.3736 BFGS: 533 16:12:43 0.989654 0.3665 BFGS: 534 16:12:43 0.974398 0.3595 BFGS: 535 16:12:43 0.959715 0.3526 BFGS: 536 16:12:43 0.945580 0.3459 BFGS: 537 16:12:43 0.931973 0.3394 BFGS: 538 16:12:43 0.918885 0.3330 BFGS: 539 16:12:43 0.906285 0.3267 BFGS: 540 16:12:43 0.894135 0.3288 BFGS: 541 16:12:43 0.882400 0.3410 BFGS: 542 16:12:43 0.871040 0.3545 BFGS: 543 16:12:43 0.860015 0.3690 BFGS: 544 16:12:43 0.849284 0.3842 BFGS: 545 16:12:43 0.838807 0.3999 BFGS: 546 16:12:43 0.828544 0.4158 BFGS: 547 16:12:43 0.818457 0.4316 BFGS: 548 16:12:43 0.808509 0.4472 BFGS: 549 16:12:43 0.798666 0.4623 BFGS: 550 16:12:43 0.788899 0.4768 BFGS: 551 16:12:43 0.779125 0.4906 BFGS: 552 16:12:43 0.769302 0.5034 BFGS: 553 16:12:43 0.759416 0.5154 BFGS: 554 16:12:44 0.749456 0.5263 BFGS: 555 16:12:44 0.739416 0.5362 BFGS: 556 16:12:44 0.729295 0.5450 BFGS: 557 16:12:44 0.719093 0.5527 BFGS: 558 16:12:44 0.708817 0.5593 BFGS: 559 16:12:44 0.698473 0.5649 BFGS: 560 16:12:44 0.688071 0.5693 BFGS: 561 16:12:44 0.677622 0.5726 BFGS: 562 16:12:44 0.667139 0.5750 BFGS: 563 16:12:44 0.656635 0.5763 BFGS: 564 16:12:44 0.646124 0.5766 BFGS: 565 16:12:44 0.635619 0.5760 BFGS: 566 16:12:44 0.625136 0.5746 BFGS: 567 16:12:44 0.614689 0.5722 BFGS: 568 16:12:44 0.604289 0.5691 BFGS: 569 16:12:44 0.593951 0.5653 BFGS: 570 16:12:44 0.583685 0.5607 BFGS: 571 16:12:44 0.573502 0.5555 BFGS: 572 16:12:44 0.563412 0.5497 BFGS: 573 16:12:44 0.553423 0.5433 BFGS: 574 16:12:44 0.543542 0.5364 BFGS: 575 16:12:44 0.533775 0.5290 BFGS: 576 16:12:44 0.524127 0.5212 BFGS: 577 16:12:44 0.514602 0.5129 BFGS: 578 16:12:44 0.505202 0.5043 BFGS: 579 16:12:44 0.495929 0.4953 BFGS: 580 16:12:44 0.486724 0.4860 BFGS: 581 16:12:44 0.477690 0.4767 BFGS: 582 16:12:44 0.468828 0.4675 BFGS: 583 16:12:44 0.460135 0.4583 BFGS: 584 16:12:44 0.451607 0.4491 BFGS: 585 16:12:44 0.443241 0.4400 BFGS: 586 16:12:44 0.435032 0.4308 BFGS: 587 16:12:44 0.426978 0.4216 BFGS: 588 16:12:44 0.419075 0.4124 BFGS: 589 16:12:44 0.411320 0.4032 BFGS: 590 16:12:44 0.403757 0.3940 BFGS: 591 16:12:44 0.396468 0.3847 BFGS: 592 16:12:44 0.389426 0.3752 BFGS: 593 16:12:44 0.382622 0.3656 BFGS: 594 16:12:44 0.376049 0.3558 BFGS: 595 16:12:44 0.369692 0.3458 BFGS: 596 16:12:44 0.363531 0.3342 BFGS: 597 16:12:44 0.357532 0.3197 BFGS: 598 16:12:44 0.351812 0.3058 BFGS: 599 16:12:44 0.346336 0.2924 BFGS: 600 16:12:44 0.341068 0.2794 BFGS: 601 16:12:44 0.335971 0.2669 BFGS: 602 16:12:44 0.331012 0.2549 BFGS: 603 16:12:44 0.326154 0.2623 BFGS: 604 16:12:44 0.321359 0.2723 BFGS: 605 16:12:44 0.316592 0.2824 BFGS: 606 16:12:44 0.311814 0.2927 BFGS: 607 16:12:44 0.306986 0.3031 BFGS: 608 16:12:44 0.302069 0.3136 BFGS: 609 16:12:44 0.297023 0.3242 BFGS: 610 16:12:44 0.291811 0.3349 BFGS: 611 16:12:44 0.286392 0.3455 BFGS: 612 16:12:44 0.280729 0.3561 BFGS: 613 16:12:44 0.274785 0.3666 BFGS: 614 16:12:44 0.268523 0.3771 BFGS: 615 16:12:44 0.261910 0.3873 BFGS: 616 16:12:44 0.254910 0.3973 BFGS: 617 16:12:44 0.247491 0.4069 BFGS: 618 16:12:44 0.239624 0.4161 BFGS: 619 16:12:44 0.231277 0.4249 BFGS: 620 16:12:44 0.222424 0.4334 BFGS: 621 16:12:44 0.213198 0.4472 BFGS: 622 16:12:45 0.202866 0.4603 BFGS: 623 16:12:45 0.191169 0.4723 BFGS: 624 16:12:45 0.177717 0.4826 BFGS: 625 16:12:45 0.161949 0.4897 BFGS: 626 16:12:45 0.147620 0.4889 BFGS: 627 16:12:45 0.137639 0.4670 BFGS: 628 16:12:45 0.130899 0.4401 BFGS: 629 16:12:45 0.125240 0.4153 BFGS: 630 16:12:45 0.119976 0.3907 BFGS: 631 16:12:45 0.114990 0.3656 BFGS: 632 16:12:45 0.110238 0.3391 BFGS: 633 16:12:45 0.105657 0.3106 BFGS: 634 16:12:45 0.101118 0.2785 BFGS: 635 16:12:45 0.096304 0.2398 BFGS: 636 16:12:45 0.090251 0.2303 BFGS: 637 16:12:45 0.083551 0.2465 BFGS: 638 16:12:45 0.076205 0.2506 BFGS: 639 16:12:45 0.070296 0.2477 BFGS: 640 16:12:45 0.065052 0.2418 BFGS: 641 16:12:45 0.060230 0.2342 BFGS: 642 16:12:45 0.055761 0.2254 BFGS: 643 16:12:45 0.051630 0.2156 BFGS: 644 16:12:45 0.047773 0.2048 BFGS: 645 16:12:45 0.044086 0.1941 BFGS: 646 16:12:45 0.040584 0.1837 BFGS: 647 16:12:45 0.037280 0.1735 BFGS: 648 16:12:45 0.034189 0.1633 BFGS: 649 16:12:45 0.031331 0.1531 BFGS: 650 16:12:45 0.028841 0.1426 BFGS: 651 16:12:45 0.027012 0.1302 BFGS: 652 16:12:45 0.025698 0.1127 BFGS: 653 16:12:45 0.024958 0.0993 BFGS: 654 16:12:45 0.023757 0.0950 BFGS: 655 16:12:45 0.022516 0.0994 BFGS: 656 16:12:45 0.021656 0.0989 BFGS: 657 16:12:45 0.020831 0.0963 BFGS: 658 16:12:45 0.020032 0.0926 BFGS: 659 16:12:45 0.019367 0.0879 BFGS: 660 16:12:45 0.018880 0.0816 BFGS: 661 16:12:45 0.018550 0.0735 BFGS: 662 16:12:45 0.018360 0.0665 BFGS: 663 16:12:45 0.018115 0.0637 BFGS: 664 16:12:45 0.017293 0.0549 BFGS: 665 16:12:45 0.016615 0.0487 BFGS: 666 16:12:45 0.015725 0.0469 BFGS: 667 16:12:45 0.014658 0.0457 BFGS: 668 16:12:45 0.013381 0.0432 BFGS: 669 16:12:45 0.011926 0.0409 BFGS: 670 16:12:45 0.010345 0.0393 BFGS: 671 16:12:45 0.008691 0.0370 BFGS: 672 16:12:45 0.007127 0.0344 BFGS: 673 16:12:45 0.005685 0.0314 BFGS: 674 16:12:45 0.004375 0.0280 BFGS: 675 16:12:45 0.003239 0.0245 BFGS: 676 16:12:45 0.002283 0.0208 BFGS: 677 16:12:45 0.001497 0.0171 BFGS: 678 16:12:45 0.000878 0.0132 BFGS: 679 16:12:45 0.000422 0.0092 BFGS: 680 16:12:45 0.000132 0.0050 BFGS: 681 16:12:45 0.000008 0.0016 BFGS: 682 16:12:45 0.000001 0.0005 BFGS: 683 16:12:45 0.000000 0.0001 BFGS: 684 16:12:45 0.000000 0.0000 BFGS: 685 16:12:45 0.000000 0.0000 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