element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_211_hi_i Parameter names: ['a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7706', '0.63443966', '0.16308402', '0.62664231'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0.63443966 0.63443966] [0.25 0.16308402 0.33691598] [0.25 0.62664231 0.87335769]] spacegroup = 211 cell = [[10.7706, 0, 0], [0, 10.7706, 0], [0, 0, 10.7706]] ========================================= Step Time Energy fmax BFGS: 0 18:24:15 -53.958105 0.9093 BFGS: 1 18:24:15 -54.516860 0.7459 BFGS: 2 18:24:15 -55.756518 0.7706 BFGS: 3 18:24:15 -56.350975 1.0757 BFGS: 4 18:24:15 -57.142583 1.3664 BFGS: 5 18:24:15 -57.942124 1.5332 BFGS: 6 18:24:15 -58.698848 1.6018 BFGS: 7 18:24:15 -59.382820 1.5572 BFGS: 8 18:24:15 -60.004562 1.3648 BFGS: 9 18:24:15 -60.588421 1.2283 BFGS: 10 18:24:15 -61.104310 1.1922 BFGS: 11 18:24:15 -61.461788 1.1279 BFGS: 12 18:24:15 -61.665835 1.0685 BFGS: 13 18:24:15 -61.812292 1.0242 BFGS: 14 18:24:15 -61.945570 0.9907 BFGS: 15 18:24:15 -62.074638 0.9643 BFGS: 16 18:24:15 -62.200600 0.9428 BFGS: 17 18:24:15 -62.323657 0.9248 BFGS: 18 18:24:15 -62.444270 0.9092 BFGS: 19 18:24:15 -62.563082 0.8954 BFGS: 20 18:24:15 -62.680723 0.8829 BFGS: 21 18:24:15 -62.797711 0.8713 BFGS: 22 18:24:15 -62.914432 0.8605 BFGS: 23 18:24:15 -63.031153 0.8503 BFGS: 24 18:24:15 -63.148053 0.8406 BFGS: 25 18:24:15 -63.265240 0.8312 BFGS: 26 18:24:15 -63.382773 0.8220 BFGS: 27 18:24:15 -63.500685 0.8131 BFGS: 28 18:24:15 -63.618926 0.8044 BFGS: 29 18:24:15 -63.737501 0.7959 BFGS: 30 18:24:15 -63.856378 0.7874 BFGS: 31 18:24:15 -63.975560 0.7791 BFGS: 32 18:24:15 -64.094995 0.7710 BFGS: 33 18:24:15 -64.214648 0.7630 BFGS: 34 18:24:15 -64.334479 0.7551 BFGS: 35 18:24:15 -64.454449 0.7474 BFGS: 36 18:24:15 -64.574518 0.7398 BFGS: 37 18:24:15 -64.694646 0.7323 BFGS: 38 18:24:15 -64.814783 0.7247 BFGS: 39 18:24:16 -64.934986 0.7172 BFGS: 40 18:24:16 -65.055123 0.7098 BFGS: 41 18:24:16 -65.175154 0.7025 BFGS: 42 18:24:16 -65.295034 0.6953 BFGS: 43 18:24:16 -65.414723 0.6882 BFGS: 44 18:24:16 -65.534184 0.6811 BFGS: 45 18:24:16 -65.653380 0.6742 BFGS: 46 18:24:16 -65.772276 0.6673 BFGS: 47 18:24:16 -65.890841 0.6604 BFGS: 48 18:24:16 -66.009041 0.6537 BFGS: 49 18:24:16 -66.126848 0.6470 BFGS: 50 18:24:16 -66.244232 0.6403 BFGS: 51 18:24:16 -66.361164 0.6338 BFGS: 52 18:24:16 -66.477619 0.6273 BFGS: 53 18:24:16 -66.593572 0.6208 BFGS: 54 18:24:16 -66.708997 0.6144 BFGS: 55 18:24:16 -66.823872 0.6081 BFGS: 56 18:24:16 -66.938175 0.6018 BFGS: 57 18:24:16 -67.051886 0.5956 BFGS: 58 18:24:16 -67.164984 0.5894 BFGS: 59 18:24:16 -67.277452 0.5833 BFGS: 60 18:24:16 -67.389272 0.5772 BFGS: 61 18:24:16 -67.500427 0.5712 BFGS: 62 18:24:16 -67.610903 0.5653 BFGS: 63 18:24:16 -67.720684 0.5593 BFGS: 64 18:24:16 -67.829759 0.5535 BFGS: 65 18:24:16 -67.938114 0.5477 BFGS: 66 18:24:16 -68.045738 0.5419 BFGS: 67 18:24:16 -68.152620 0.5362 BFGS: 68 18:24:16 -68.258751 0.5305 BFGS: 69 18:24:16 -68.364123 0.5249 BFGS: 70 18:24:16 -68.468726 0.5194 BFGS: 71 18:24:16 -68.572554 0.5138 BFGS: 72 18:24:16 -68.675600 0.5084 BFGS: 73 18:24:16 -68.777859 0.5029 BFGS: 74 18:24:16 -68.879325 0.4976 BFGS: 75 18:24:16 -68.979993 0.4936 BFGS: 76 18:24:16 -69.079861 0.4899 BFGS: 77 18:24:16 -69.178924 0.4862 BFGS: 78 18:24:16 -69.277181 0.4824 BFGS: 79 18:24:16 -69.374628 0.4786 BFGS: 80 18:24:16 -69.471264 0.4748 BFGS: 81 18:24:16 -69.567089 0.4710 BFGS: 82 18:24:16 -69.662132 0.4672 BFGS: 83 18:24:16 -69.756485 0.4636 BFGS: 84 18:24:16 -69.850043 0.4598 BFGS: 85 18:24:16 -69.942834 0.4561 BFGS: 86 18:24:16 -70.034848 0.4524 BFGS: 87 18:24:17 -70.126089 0.4487 BFGS: 88 18:24:17 -70.216556 0.4450 BFGS: 89 18:24:17 -70.306251 0.4414 BFGS: 90 18:24:17 -70.395178 0.4377 BFGS: 91 18:24:17 -70.483339 0.4340 BFGS: 92 18:24:17 -70.570737 0.4304 BFGS: 93 18:24:17 -70.657375 0.4267 BFGS: 94 18:24:17 -70.743258 0.4231 BFGS: 95 18:24:17 -70.828388 0.4195 BFGS: 96 18:24:17 -70.912771 0.4159 BFGS: 97 18:24:17 -70.996411 0.4123 BFGS: 98 18:24:17 -71.079311 0.4088 BFGS: 99 18:24:17 -71.161478 0.4052 BFGS: 100 18:24:17 -71.242915 0.4017 BFGS: 101 18:24:17 -71.323627 0.3983 BFGS: 102 18:24:17 -71.403620 0.3948 BFGS: 103 18:24:17 -71.482899 0.3914 BFGS: 104 18:24:17 -71.561470 0.3880 BFGS: 105 18:24:17 -71.639337 0.3846 BFGS: 106 18:24:17 -71.716506 0.3812 BFGS: 107 18:24:17 -71.792983 0.3779 BFGS: 108 18:24:17 -71.868773 0.3746 BFGS: 109 18:24:17 -71.943883 0.3714 BFGS: 110 18:24:17 -72.018318 0.3681 BFGS: 111 18:24:17 -72.092084 0.3649 BFGS: 112 18:24:17 -72.165188 0.3618 BFGS: 113 18:24:17 -72.237634 0.3586 BFGS: 114 18:24:17 -72.309429 0.3555 BFGS: 115 18:24:17 -72.380580 0.3524 BFGS: 116 18:24:17 -72.451083 0.3492 BFGS: 117 18:24:17 -72.520835 0.3457 BFGS: 118 18:24:17 -72.589811 0.3420 BFGS: 119 18:24:17 -72.658065 0.3385 BFGS: 120 18:24:17 -72.725595 0.3350 BFGS: 121 18:24:17 -72.792413 0.3315 BFGS: 122 18:24:17 -72.858533 0.3281 BFGS: 123 18:24:17 -72.923967 0.3247 BFGS: 124 18:24:17 -72.988717 0.3214 BFGS: 125 18:24:17 -73.052788 0.3181 BFGS: 126 18:24:17 -73.116187 0.3148 BFGS: 127 18:24:17 -73.178918 0.3116 BFGS: 128 18:24:17 -73.240989 0.3084 BFGS: 129 18:24:17 -73.302406 0.3052 BFGS: 130 18:24:17 -73.363176 0.3021 BFGS: 131 18:24:17 -73.423305 0.2990 BFGS: 132 18:24:17 -73.482800 0.2959 BFGS: 133 18:24:17 -73.541667 0.2929 BFGS: 134 18:24:17 -73.599903 0.2901 BFGS: 135 18:24:18 -73.657507 0.2872 BFGS: 136 18:24:18 -73.714499 0.2844 BFGS: 137 18:24:18 -73.770880 0.2815 BFGS: 138 18:24:18 -73.826656 0.2787 BFGS: 139 18:24:18 -73.881832 0.2759 BFGS: 140 18:24:18 -73.936411 0.2732 BFGS: 141 18:24:18 -73.990399 0.2704 BFGS: 142 18:24:18 -74.043802 0.2677 BFGS: 143 18:24:18 -74.096624 0.2650 BFGS: 144 18:24:18 -74.148871 0.2624 BFGS: 145 18:24:18 -74.200547 0.2597 BFGS: 146 18:24:18 -74.251659 0.2571 BFGS: 147 18:24:18 -74.302211 0.2545 BFGS: 148 18:24:18 -74.352209 0.2519 BFGS: 149 18:24:18 -74.401658 0.2494 BFGS: 150 18:24:18 -74.450563 0.2469 BFGS: 151 18:24:18 -74.498929 0.2444 BFGS: 152 18:24:18 -74.546762 0.2419 BFGS: 153 18:24:18 -74.594066 0.2394 BFGS: 154 18:24:18 -74.640848 0.2370 BFGS: 155 18:24:18 -74.687112 0.2346 BFGS: 156 18:24:18 -74.732863 0.2322 BFGS: 157 18:24:18 -74.778107 0.2299 BFGS: 158 18:24:18 -74.822848 0.2276 BFGS: 159 18:24:18 -74.867091 0.2253 BFGS: 160 18:24:18 -74.910843 0.2230 BFGS: 161 18:24:18 -74.954107 0.2207 BFGS: 162 18:24:18 -74.996888 0.2185 BFGS: 163 18:24:18 -75.039193 0.2163 BFGS: 164 18:24:18 -75.081024 0.2141 BFGS: 165 18:24:18 -75.122389 0.2119 BFGS: 166 18:24:18 -75.163290 0.2098 BFGS: 167 18:24:18 -75.203734 0.2077 BFGS: 168 18:24:18 -75.243725 0.2056 BFGS: 169 18:24:18 -75.283268 0.2035 BFGS: 170 18:24:18 -75.322367 0.2014 BFGS: 171 18:24:18 -75.361027 0.1994 BFGS: 172 18:24:18 -75.399254 0.1974 BFGS: 173 18:24:18 -75.437051 0.1954 BFGS: 174 18:24:18 -75.474423 0.1934 BFGS: 175 18:24:18 -75.511375 0.1915 BFGS: 176 18:24:18 -75.547911 0.1896 BFGS: 177 18:24:18 -75.584036 0.1877 BFGS: 178 18:24:18 -75.619754 0.1858 BFGS: 179 18:24:18 -75.655071 0.1839 BFGS: 180 18:24:18 -75.689989 0.1821 BFGS: 181 18:24:18 -75.724514 0.1803 BFGS: 182 18:24:19 -75.758649 0.1785 BFGS: 183 18:24:19 -75.792400 0.1767 BFGS: 184 18:24:19 -75.825770 0.1749 BFGS: 185 18:24:19 -75.858764 0.1732 BFGS: 186 18:24:19 -75.891385 0.1715 BFGS: 187 18:24:19 -75.923639 0.1698 BFGS: 188 18:24:19 -75.955528 0.1681 BFGS: 189 18:24:19 -75.987058 0.1665 BFGS: 190 18:24:19 -76.018231 0.1648 BFGS: 191 18:24:19 -76.049053 0.1632 BFGS: 192 18:24:19 -76.079527 0.1616 BFGS: 193 18:24:19 -76.109657 0.1600 BFGS: 194 18:24:19 -76.139447 0.1584 BFGS: 195 18:24:19 -76.168900 0.1569 BFGS: 196 18:24:19 -76.198021 0.1554 BFGS: 197 18:24:19 -76.226813 0.1538 BFGS: 198 18:24:19 -76.255281 0.1523 BFGS: 199 18:24:19 -76.283427 0.1509 BFGS: 200 18:24:19 -76.311255 0.1494 BFGS: 201 18:24:19 -76.338770 0.1480 BFGS: 202 18:24:19 -76.365974 0.1465 BFGS: 203 18:24:19 -76.392871 0.1451 BFGS: 204 18:24:19 -76.419465 0.1437 BFGS: 205 18:24:19 -76.445760 0.1424 BFGS: 206 18:24:19 -76.471758 0.1410 BFGS: 207 18:24:19 -76.497463 0.1396 BFGS: 208 18:24:19 -76.522865 0.1382 BFGS: 209 18:24:19 -76.547976 0.1369 BFGS: 210 18:24:19 -76.572783 0.1356 BFGS: 211 18:24:19 -76.597291 0.1342 BFGS: 212 18:24:19 -76.621501 0.1329 BFGS: 213 18:24:19 -76.645416 0.1316 BFGS: 214 18:24:19 -76.669039 0.1303 BFGS: 215 18:24:19 -76.692371 0.1290 BFGS: 216 18:24:19 -76.715417 0.1278 BFGS: 217 18:24:19 -76.738179 0.1265 BFGS: 218 18:24:19 -76.760660 0.1253 BFGS: 219 18:24:19 -76.782863 0.1240 BFGS: 220 18:24:19 -76.804790 0.1228 BFGS: 221 18:24:19 -76.826444 0.1216 BFGS: 222 18:24:19 -76.847829 0.1203 BFGS: 223 18:24:19 -76.868947 0.1191 BFGS: 224 18:24:19 -76.889800 0.1180 BFGS: 225 18:24:19 -76.910392 0.1168 BFGS: 226 18:24:19 -76.930725 0.1156 BFGS: 227 18:24:19 -76.950802 0.1145 BFGS: 228 18:24:19 -76.970626 0.1133 BFGS: 229 18:24:20 -76.990199 0.1122 BFGS: 230 18:24:20 -77.009523 0.1111 BFGS: 231 18:24:20 -77.028613 0.1099 BFGS: 232 18:24:20 -77.047478 0.1089 BFGS: 233 18:24:20 -77.066119 0.1078 BFGS: 234 18:24:20 -77.084539 0.1068 BFGS: 235 18:24:20 -77.102740 0.1058 BFGS: 236 18:24:20 -77.120726 0.1047 BFGS: 237 18:24:20 -77.138499 0.1038 BFGS: 238 18:24:20 -77.156062 0.1028 BFGS: 239 18:24:20 -77.173418 0.1018 BFGS: 240 18:24:20 -77.190568 0.1009 BFGS: 241 18:24:20 -77.207516 0.0999 BFGS: 242 18:24:20 -77.224264 0.0990 BFGS: 243 18:24:20 -77.240827 0.0986 BFGS: 244 18:24:20 -77.257182 0.0978 BFGS: 245 18:24:20 -77.273351 0.0970 BFGS: 246 18:24:20 -77.289331 0.0962 BFGS: 247 18:24:20 -77.305123 0.0954 BFGS: 248 18:24:20 -77.320729 0.0946 BFGS: 249 18:24:20 -77.336150 0.0938 BFGS: 250 18:24:20 -77.351388 0.0930 BFGS: 251 18:24:20 -77.366444 0.0923 BFGS: 252 18:24:20 -77.381321 0.0915 BFGS: 253 18:24:20 -77.396020 0.0907 BFGS: 254 18:24:20 -77.410543 0.0900 BFGS: 255 18:24:20 -77.424891 0.0892 BFGS: 256 18:24:20 -77.439068 0.0884 BFGS: 257 18:24:20 -77.453074 0.0877 BFGS: 258 18:24:20 -77.466912 0.0870 BFGS: 259 18:24:20 -77.480582 0.0862 BFGS: 260 18:24:20 -77.494087 0.0855 BFGS: 261 18:24:20 -77.507429 0.0848 BFGS: 262 18:24:20 -77.520609 0.0841 BFGS: 263 18:24:20 -77.533629 0.0834 BFGS: 264 18:24:20 -77.546491 0.0827 BFGS: 265 18:24:20 -77.559196 0.0820 BFGS: 266 18:24:20 -77.571751 0.0813 BFGS: 267 18:24:20 -77.584194 0.0808 BFGS: 268 18:24:20 -77.596529 0.0803 BFGS: 269 18:24:20 -77.608754 0.0799 BFGS: 270 18:24:20 -77.620872 0.0794 BFGS: 271 18:24:21 -77.632893 0.0790 BFGS: 272 18:24:21 -77.644823 0.0785 BFGS: 273 18:24:21 -77.656661 0.0781 BFGS: 274 18:24:21 -77.668411 0.0777 BFGS: 275 18:24:21 -77.680073 0.0773 BFGS: 276 18:24:21 -77.691649 0.0770 BFGS: 277 18:24:21 -77.703140 0.0766 BFGS: 278 18:24:21 -77.714550 0.0762 BFGS: 279 18:24:21 -77.725879 0.0759 BFGS: 280 18:24:21 -77.737128 0.0756 BFGS: 281 18:24:21 -77.748289 0.0752 BFGS: 282 18:24:21 -77.759289 0.0745 BFGS: 283 18:24:21 -77.770119 0.0738 BFGS: 284 18:24:21 -77.780786 0.0730 BFGS: 285 18:24:21 -77.791292 0.0723 BFGS: 286 18:24:21 -77.801638 0.0715 BFGS: 287 18:24:21 -77.811824 0.0708 BFGS: 288 18:24:21 -77.821852 0.0701 BFGS: 289 18:24:21 -77.831723 0.0694 BFGS: 290 18:24:21 -77.841438 0.0686 BFGS: 291 18:24:21 -77.851000 0.0679 BFGS: 292 18:24:21 -77.860443 0.0673 BFGS: 293 18:24:21 -77.869789 0.0670 BFGS: 294 18:24:21 -77.879030 0.0667 BFGS: 295 18:24:21 -77.888167 0.0663 BFGS: 296 18:24:21 -77.897202 0.0660 BFGS: 297 18:24:21 -77.906136 0.0657 BFGS: 298 18:24:21 -77.914969 0.0654 BFGS: 299 18:24:21 -77.923702 0.0650 BFGS: 300 18:24:21 -77.932337 0.0647 BFGS: 301 18:24:21 -77.940874 0.0644 BFGS: 302 18:24:21 -77.949315 0.0641 BFGS: 303 18:24:21 -77.957661 0.0638 BFGS: 304 18:24:21 -77.965911 0.0635 BFGS: 305 18:24:21 -77.974068 0.0632 BFGS: 306 18:24:21 -77.982133 0.0629 BFGS: 307 18:24:21 -77.990105 0.0626 BFGS: 308 18:24:21 -77.997987 0.0623 BFGS: 309 18:24:22 -78.005779 0.0621 BFGS: 310 18:24:22 -78.013482 0.0618 BFGS: 311 18:24:22 -78.021096 0.0615 BFGS: 312 18:24:22 -78.028624 0.0613 BFGS: 313 18:24:22 -78.036065 0.0610 BFGS: 314 18:24:22 -78.043420 0.0607 BFGS: 315 18:24:22 -78.050691 0.0605 BFGS: 316 18:24:22 -78.057877 0.0602 BFGS: 317 18:24:22 -78.065008 0.0604 BFGS: 318 18:24:22 -78.072095 0.0602 BFGS: 319 18:24:22 -78.079148 0.0600 BFGS: 320 18:24:22 -78.086166 0.0598 BFGS: 321 18:24:22 -78.093152 0.0597 BFGS: 322 18:24:22 -78.100106 0.0595 BFGS: 323 18:24:22 -78.107029 0.0594 BFGS: 324 18:24:22 -78.113921 0.0593 BFGS: 325 18:24:22 -78.120783 0.0592 BFGS: 326 18:24:22 -78.127617 0.0591 BFGS: 327 18:24:22 -78.134422 0.0591 BFGS: 328 18:24:22 -78.141200 0.0590 BFGS: 329 18:24:22 -78.147951 0.0590 BFGS: 330 18:24:22 -78.154676 0.0590 BFGS: 331 18:24:22 -78.161375 0.0590 BFGS: 332 18:24:22 -78.168049 0.0590 BFGS: 333 18:24:22 -78.174699 0.0590 BFGS: 334 18:24:22 -78.181324 0.0590 BFGS: 335 18:24:22 -78.187926 0.0591 BFGS: 336 18:24:22 -78.194505 0.0591 BFGS: 337 18:24:22 -78.201061 0.0592 BFGS: 338 18:24:22 -78.207594 0.0593 BFGS: 339 18:24:22 -78.214105 0.0594 BFGS: 340 18:24:22 -78.220595 0.0595 BFGS: 341 18:24:22 -78.227063 0.0596 BFGS: 342 18:24:22 -78.233510 0.0597 BFGS: 343 18:24:22 -78.239936 0.0598 BFGS: 344 18:24:22 -78.246341 0.0600 BFGS: 345 18:24:22 -78.252725 0.0601 BFGS: 346 18:24:22 -78.259089 0.0602 BFGS: 347 18:24:22 -78.265433 0.0604 BFGS: 348 18:24:22 -78.271756 0.0606 BFGS: 349 18:24:22 -78.278060 0.0607 BFGS: 350 18:24:22 -78.284343 0.0609 BFGS: 351 18:24:22 -78.290605 0.0611 BFGS: 352 18:24:22 -78.296848 0.0612 BFGS: 353 18:24:23 -78.303071 0.0614 BFGS: 354 18:24:23 -78.309273 0.0616 BFGS: 355 18:24:23 -78.315455 0.0618 BFGS: 356 18:24:23 -78.321616 0.0620 BFGS: 357 18:24:23 -78.327756 0.0622 BFGS: 358 18:24:23 -78.333876 0.0624 BFGS: 359 18:24:23 -78.339975 0.0626 BFGS: 360 18:24:23 -78.346052 0.0628 BFGS: 361 18:24:23 -78.352108 0.0630 BFGS: 362 18:24:23 -78.358142 0.0633 BFGS: 363 18:24:23 -78.364153 0.0635 BFGS: 364 18:24:23 -78.370142 0.0637 BFGS: 365 18:24:23 -78.376108 0.0639 BFGS: 366 18:24:23 -78.382051 0.0641 BFGS: 367 18:24:23 -78.387970 0.0643 BFGS: 368 18:24:23 -78.393865 0.0645 BFGS: 369 18:24:23 -78.399734 0.0647 BFGS: 370 18:24:23 -78.405579 0.0650 BFGS: 371 18:24:23 -78.411398 0.0652 BFGS: 372 18:24:23 -78.417190 0.0654 BFGS: 373 18:24:23 -78.422956 0.0656 BFGS: 374 18:24:23 -78.428693 0.0658 BFGS: 375 18:24:23 -78.434403 0.0660 BFGS: 376 18:24:23 -78.440083 0.0661 BFGS: 377 18:24:23 -78.445734 0.0663 BFGS: 378 18:24:23 -78.451354 0.0665 BFGS: 379 18:24:23 -78.456943 0.0667 BFGS: 380 18:24:23 -78.462501 0.0668 BFGS: 381 18:24:23 -78.468029 0.0670 BFGS: 382 18:24:23 -78.473566 0.0672 BFGS: 383 18:24:23 -78.479111 0.0676 BFGS: 384 18:24:23 -78.484657 0.0680 BFGS: 385 18:24:23 -78.490205 0.0683 BFGS: 386 18:24:23 -78.495753 0.0686 BFGS: 387 18:24:23 -78.501300 0.0691 BFGS: 388 18:24:23 -78.506844 0.0697 BFGS: 389 18:24:23 -78.512384 0.0703 BFGS: 390 18:24:23 -78.517920 0.0709 BFGS: 391 18:24:23 -78.523449 0.0715 BFGS: 392 18:24:23 -78.528971 0.0720 BFGS: 393 18:24:23 -78.534484 0.0726 BFGS: 394 18:24:23 -78.539986 0.0732 BFGS: 395 18:24:23 -78.545477 0.0737 BFGS: 396 18:24:23 -78.550955 0.0743 BFGS: 397 18:24:23 -78.556418 0.0748 BFGS: 398 18:24:24 -78.561864 0.0754 BFGS: 399 18:24:24 -78.567294 0.0759 BFGS: 400 18:24:24 -78.572703 0.0764 BFGS: 401 18:24:24 -78.578093 0.0769 BFGS: 402 18:24:24 -78.583459 0.0774 BFGS: 403 18:24:24 -78.588802 0.0778 BFGS: 404 18:24:24 -78.594120 0.0783 BFGS: 405 18:24:24 -78.599411 0.0787 BFGS: 406 18:24:24 -78.604673 0.0791 BFGS: 407 18:24:24 -78.609906 0.0794 BFGS: 408 18:24:24 -78.615107 0.0798 BFGS: 409 18:24:24 -78.620275 0.0801 BFGS: 410 18:24:24 -78.625409 0.0804 BFGS: 411 18:24:24 -78.630508 0.0806 BFGS: 412 18:24:24 -78.635570 0.0808 BFGS: 413 18:24:24 -78.640595 0.0810 BFGS: 414 18:24:24 -78.645581 0.0812 BFGS: 415 18:24:24 -78.650527 0.0813 BFGS: 416 18:24:24 -78.655434 0.0813 BFGS: 417 18:24:24 -78.660299 0.0813 BFGS: 418 18:24:24 -78.665030 0.0812 BFGS: 419 18:24:24 -78.669678 0.0808 BFGS: 420 18:24:24 -78.674251 0.0802 BFGS: 421 18:24:24 -78.678763 0.0792 BFGS: 422 18:24:24 -78.683229 0.0781 BFGS: 423 18:24:24 -78.687671 0.0768 BFGS: 424 18:24:24 -78.692118 0.0753 BFGS: 425 18:24:24 -78.696608 0.0736 BFGS: 426 18:24:24 -78.701194 0.0716 BFGS: 427 18:24:24 -78.705951 0.0693 BFGS: 428 18:24:24 -78.711147 0.0665 BFGS: 429 18:24:24 -78.716620 0.0646 BFGS: 430 18:24:24 -78.722437 0.0626 BFGS: 431 18:24:24 -78.728742 0.0604 BFGS: 432 18:24:24 -78.735776 0.0577 BFGS: 433 18:24:24 -78.743973 0.0542 BFGS: 434 18:24:24 -78.754296 0.0494 BFGS: 435 18:24:24 -78.769804 0.0480 BFGS: 436 18:24:24 -78.787370 0.0471 BFGS: 437 18:24:24 -78.797672 0.0456 BFGS: 438 18:24:24 -78.805480 0.0440 BFGS: 439 18:24:24 -78.812493 0.0423 BFGS: 440 18:24:24 -78.819035 0.0406 BFGS: 441 18:24:24 -78.825208 0.0387 BFGS: 442 18:24:25 -78.831051 0.0368 BFGS: 443 18:24:25 -78.836582 0.0348 BFGS: 444 18:24:25 -78.841805 0.0328 BFGS: 445 18:24:25 -78.846724 0.0308 BFGS: 446 18:24:25 -78.851340 0.0287 BFGS: 447 18:24:25 -78.855652 0.0266 BFGS: 448 18:24:25 -78.859661 0.0245 BFGS: 449 18:24:25 -78.863368 0.0225 BFGS: 450 18:24:25 -78.866774 0.0204 BFGS: 451 18:24:25 -78.869883 0.0183 BFGS: 452 18:24:25 -78.872698 0.0163 BFGS: 453 18:24:25 -78.875225 0.0143 BFGS: 454 18:24:25 -78.877470 0.0124 BFGS: 455 18:24:25 -78.879439 0.0105 BFGS: 456 18:24:25 -78.881142 0.0087 BFGS: 457 18:24:25 -78.882587 0.0070 BFGS: 458 18:24:25 -78.883785 0.0054 BFGS: 459 18:24:25 -78.884745 0.0042 BFGS: 460 18:24:25 -78.885477 0.0037 BFGS: 461 18:24:25 -78.885869 0.0030 BFGS: 462 18:24:25 -78.885924 0.0005 BFGS: 463 18:24:25 -78.885929 0.0004 BFGS: 464 18:24:25 -78.885930 0.0004 BFGS: 465 18:24:25 -78.885930 0.0002 BFGS: 466 18:24:25 -78.885930 0.0000 BFGS: 467 18:24:25 -78.885930 0.0000 BFGS: 468 18:24:25 -78.885930 0.0000 BFGS: 469 18:24:25 -78.885930 0.0000 BFGS: 470 18:24:25 -78.885930 0.0000 Minimization converged after 470 steps. Maximum force component: 3.926931809394663e-11 eV/Angstrom Maximum stress component: 1.3433607898621997e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.27969368e-33 7.19607209e-01 7.19607209e-01] [0.00000000e+00 2.80392791e-01 7.19607209e-01] [0.00000000e+00 7.19607209e-01 2.80392791e-01] [1.60705959e-32 2.80392791e-01 2.80392791e-01] [7.19607209e-01 1.42657001e-32 7.19607209e-01] [7.19607209e-01 0.00000000e+00 2.80392791e-01] [2.80392791e-01 8.24632258e-17 7.19607209e-01] [2.80392791e-01 5.40536293e-33 2.80392791e-01] [7.19607209e-01 7.19607209e-01 1.63832650e-32] [2.80392791e-01 7.19607209e-01 0.00000000e+00] [7.19607209e-01 2.80392791e-01 0.00000000e+00] [2.80392791e-01 2.80392791e-01 8.24632258e-17] [5.00000000e-01 2.19607209e-01 2.19607209e-01] [5.00000000e-01 7.80392791e-01 2.19607209e-01] [5.00000000e-01 2.19607209e-01 7.80392791e-01] [5.00000000e-01 7.80392791e-01 7.80392791e-01] [2.19607209e-01 5.00000000e-01 2.19607209e-01] [2.19607209e-01 5.00000000e-01 7.80392791e-01] [7.80392791e-01 5.00000000e-01 2.19607209e-01] [7.80392791e-01 5.00000000e-01 7.80392791e-01] [2.19607209e-01 2.19607209e-01 5.00000000e-01] [7.80392791e-01 2.19607209e-01 5.00000000e-01] [2.19607209e-01 7.80392791e-01 5.00000000e-01] [7.80392791e-01 7.80392791e-01 5.00000000e-01] [2.50000000e-01 1.78921601e-01 3.21078399e-01] [7.50000000e-01 8.21078399e-01 3.21078399e-01] [7.50000000e-01 1.78921601e-01 6.78921601e-01] [2.50000000e-01 8.21078399e-01 6.78921601e-01] [3.21078399e-01 2.50000000e-01 1.78921601e-01] [3.21078399e-01 7.50000000e-01 8.21078399e-01] [6.78921601e-01 7.50000000e-01 1.78921601e-01] [6.78921601e-01 2.50000000e-01 8.21078399e-01] [1.78921601e-01 3.21078399e-01 2.50000000e-01] [8.21078399e-01 3.21078399e-01 7.50000000e-01] [1.78921601e-01 6.78921601e-01 7.50000000e-01] [8.21078399e-01 6.78921601e-01 2.50000000e-01] [1.78921601e-01 2.50000000e-01 6.78921601e-01] [8.21078399e-01 7.50000000e-01 6.78921601e-01] [1.78921601e-01 7.50000000e-01 3.21078399e-01] [8.21078399e-01 2.50000000e-01 3.21078399e-01] [2.50000000e-01 3.21078399e-01 8.21078399e-01] [7.50000000e-01 3.21078399e-01 1.78921601e-01] [7.50000000e-01 6.78921601e-01 8.21078399e-01] [2.50000000e-01 6.78921601e-01 1.78921601e-01] [3.21078399e-01 1.78921601e-01 7.50000000e-01] [3.21078399e-01 8.21078399e-01 2.50000000e-01] [6.78921601e-01 1.78921601e-01 2.50000000e-01] [6.78921601e-01 8.21078399e-01 7.50000000e-01] [2.50000000e-01 6.64770314e-01 8.35229686e-01] [7.50000000e-01 3.35229686e-01 8.35229686e-01] [7.50000000e-01 6.64770314e-01 1.64770314e-01] [2.50000000e-01 3.35229686e-01 1.64770314e-01] [8.35229686e-01 2.50000000e-01 6.64770314e-01] [8.35229686e-01 7.50000000e-01 3.35229686e-01] [1.64770314e-01 7.50000000e-01 6.64770314e-01] [1.64770314e-01 2.50000000e-01 3.35229686e-01] [6.64770314e-01 8.35229686e-01 2.50000000e-01] [3.35229686e-01 8.35229686e-01 7.50000000e-01] [6.64770314e-01 1.64770314e-01 7.50000000e-01] [3.35229686e-01 1.64770314e-01 2.50000000e-01] [6.64770314e-01 2.50000000e-01 1.64770314e-01] [3.35229686e-01 7.50000000e-01 1.64770314e-01] [6.64770314e-01 7.50000000e-01 8.35229686e-01] [3.35229686e-01 2.50000000e-01 8.35229686e-01] [2.50000000e-01 8.35229686e-01 3.35229686e-01] [7.50000000e-01 8.35229686e-01 6.64770314e-01] [7.50000000e-01 1.64770314e-01 3.35229686e-01] [2.50000000e-01 1.64770314e-01 6.64770314e-01] [8.35229686e-01 6.64770314e-01 7.50000000e-01] [8.35229686e-01 3.35229686e-01 2.50000000e-01] [1.64770314e-01 6.64770314e-01 2.50000000e-01] [1.64770314e-01 3.35229686e-01 7.50000000e-01]] cellpar = Cell([[13.824433762304377, -8.512169258970138e-32, -1.2306031818130036e-31], [6.929384237219813e-33, 13.824433762304377, -1.5818723076832784e-17], [1.2271056648167695e-31, -1.581872307683298e-17, 13.824433762304377]]) forces = [[ 4.54398139e-31 -1.74517896e-11 -1.74517896e-11] [ 6.81597208e-31 1.74517896e-11 -1.74517896e-11] [ 1.13599535e-30 -1.74517896e-11 1.74517896e-11] [-4.54398139e-31 1.74517896e-11 1.74517896e-11] [-1.74517896e-11 1.92877578e-29 -1.74517896e-11] [-1.74517896e-11 -2.13325495e-29 1.74517896e-11] [ 1.74517896e-11 1.95149569e-29 -1.74517896e-11] [ 1.74517896e-11 -1.97421560e-29 1.74517896e-11] [-1.74517896e-11 -1.74517896e-11 1.95149569e-29] [ 1.74517896e-11 -1.74517896e-11 1.95149569e-29] [-1.74517896e-11 1.74517896e-11 -2.06509523e-29] [ 1.74517896e-11 1.74517896e-11 -2.04237532e-29] [ 4.54398139e-31 -1.74517896e-11 -1.74517896e-11] [-1.46160694e-43 1.74517896e-11 -1.74517896e-11] [-1.59039349e-30 -1.74517896e-11 1.74517896e-11] [-1.36319442e-30 1.74517896e-11 1.74517896e-11] [-1.74517896e-11 1.95149569e-29 -1.74517896e-11] [-1.74517896e-11 -2.08781513e-29 1.74517896e-11] [ 1.74517896e-11 2.08781513e-29 -1.74517896e-11] [ 1.74517896e-11 -1.99693551e-29 1.74517896e-11] [-1.74517896e-11 -1.74517896e-11 1.97421560e-29] [ 1.74517896e-11 -1.74517896e-11 2.06509523e-29] [-1.74517896e-11 1.74517896e-11 -2.08781513e-29] [ 1.74517896e-11 1.74517896e-11 -2.01965541e-29] [ 2.66958907e-30 -3.54172347e-11 3.54172347e-11] [-9.08796278e-31 3.54172347e-11 3.54172347e-11] [ 2.27199069e-30 -3.54172347e-11 -3.54172347e-11] [ 4.54398139e-31 3.54172347e-11 -3.54172347e-11] [ 3.54172347e-11 4.16624601e-29 -3.54172347e-11] [ 3.54172347e-11 -3.98448676e-29 3.54172347e-11] [-3.54172347e-11 4.00720666e-29 -3.54172347e-11] [-3.54172347e-11 -4.00720666e-29 3.54172347e-11] [-3.54172347e-11 3.54172347e-11 -3.84816731e-29] [ 3.54172347e-11 3.54172347e-11 -3.87088722e-29] [-3.54172347e-11 -3.54172347e-11 4.09808629e-29] [ 3.54172347e-11 -3.54172347e-11 4.00720666e-29] [-3.54172347e-11 3.95040690e-29 -3.54172347e-11] [ 3.54172347e-11 4.05264648e-29 -3.54172347e-11] [-3.54172347e-11 -4.15488606e-29 3.54172347e-11] [ 3.54172347e-11 -4.16624601e-29 3.54172347e-11] [-1.81759256e-30 3.54172347e-11 3.54172347e-11] [ 1.59039349e-30 3.54172347e-11 -3.54172347e-11] [ 1.36319442e-30 -3.54172347e-11 3.54172347e-11] [ 4.54398139e-31 -3.54172347e-11 -3.54172347e-11] [ 3.54172347e-11 -3.54172347e-11 4.05264648e-29] [ 3.54172347e-11 3.54172347e-11 -4.23440573e-29] [-3.54172347e-11 -3.54172347e-11 4.00720666e-29] [-3.54172347e-11 3.54172347e-11 -3.78000759e-29] [-1.59039349e-30 -3.92693181e-11 3.92693181e-11] [ 1.36319442e-30 3.92693181e-11 3.92693181e-11] [ 4.54398139e-31 -3.92693181e-11 -3.92693181e-11] [ 2.72638883e-30 3.92693181e-11 -3.92693181e-11] [ 3.92693181e-11 4.58430394e-29 -3.92693181e-11] [ 3.92693181e-11 -4.39402472e-29 3.92693181e-11] [-3.92693181e-11 4.26622525e-29 -3.92693181e-11] [-3.92693181e-11 -4.35710488e-29 3.92693181e-11] [-3.92693181e-11 3.92693181e-11 -4.62974376e-29] [ 3.92693181e-11 3.92693181e-11 -4.53886413e-29] [-3.92693181e-11 -3.92693181e-11 4.58430394e-29] [ 3.92693181e-11 -3.92693181e-11 4.44798450e-29] [-3.92693181e-11 4.44798450e-29 -3.92693181e-11] [ 3.92693181e-11 4.22078543e-29 -3.92693181e-11] [-3.92693181e-11 -4.33438497e-29 3.92693181e-11] [ 3.92693181e-11 -4.58430394e-29 3.92693181e-11] [-7.95196743e-31 3.92693181e-11 3.92693181e-11] [ 4.54398139e-31 3.92693181e-11 -3.92693181e-11] [-4.54398139e-31 -3.92693181e-11 3.92693181e-11] [-2.27199069e-31 -3.92693181e-11 -3.92693181e-11] [ 3.92693181e-11 -3.92693181e-11 4.31166506e-29] [ 3.92693181e-11 3.92693181e-11 -4.22078543e-29] [-3.92693181e-11 -3.92693181e-11 4.34574492e-29] [-3.92693181e-11 3.92693181e-11 -4.72062339e-29]] stress = [ 1.34336079e-12 1.34336079e-12 1.34336079e-12 4.38656823e-30 -8.59932756e-35 -5.36908742e-53] energy per atom = -1.095637910979778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0