element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 15:35:19 1044.749517 690.418880 BFGS: 1 15:35:19 708.245040 450.756358 BFGS: 2 15:35:19 650.500582 439.304642 BFGS: 3 15:35:19 597.556187 403.183156 BFGS: 4 15:35:19 562.472667 377.746261 BFGS: 5 15:35:19 531.472795 355.833198 BFGS: 6 15:35:19 505.901035 337.863370 BFGS: 7 15:35:19 483.496558 322.204754 BFGS: 8 15:35:19 463.239407 308.097161 BFGS: 9 15:35:19 444.582286 295.136232 BFGS: 10 15:35:19 427.199249 283.081848 BFGS: 11 15:35:19 410.880014 271.779851 BFGS: 12 15:35:19 395.479913 261.124785 BFGS: 13 15:35:19 380.893861 251.040512 BFGS: 14 15:35:19 367.041875 241.469435 BFGS: 15 15:35:19 353.860591 232.366182 BFGS: 16 15:35:19 341.298072 223.693751 BFGS: 17 15:35:19 329.310528 215.421073 BFGS: 18 15:35:19 317.860170 207.521426 BFGS: 19 15:35:19 306.914221 199.971935 BFGS: 20 15:35:19 296.453837 192.761606 BFGS: 21 15:35:20 286.453594 185.873951 BFGS: 22 15:35:20 276.886124 179.287520 BFGS: 23 15:35:20 267.726249 172.987000 BFGS: 24 15:35:20 258.951638 166.956238 BFGS: 25 15:35:20 250.541392 161.180144 BFGS: 26 15:35:20 242.487398 155.653612 BFGS: 27 15:35:20 234.769384 150.361972 BFGS: 28 15:35:20 227.368554 145.291654 BFGS: 29 15:35:20 220.267723 140.430291 BFGS: 30 15:35:20 213.451097 135.766548 BFGS: 31 15:35:20 206.904038 131.292865 BFGS: 32 15:35:20 200.617423 127.004082 BFGS: 33 15:35:20 194.583477 122.891259 BFGS: 34 15:35:20 188.788342 118.944475 BFGS: 35 15:35:20 183.219371 115.154672 BFGS: 36 15:35:20 177.864944 111.513534 BFGS: 37 15:35:20 172.714328 108.013388 BFGS: 38 15:35:20 167.757568 104.647126 BFGS: 39 15:35:20 162.985392 101.408143 BFGS: 40 15:35:20 158.389143 98.290280 BFGS: 41 15:35:20 153.960716 95.287779 BFGS: 42 15:35:20 149.692502 92.395245 BFGS: 43 15:35:20 145.577347 89.607615 BFGS: 44 15:35:20 141.608512 86.920127 BFGS: 45 15:35:20 137.779638 84.328294 BFGS: 46 15:35:20 134.084719 81.827887 BFGS: 47 15:35:20 130.517993 79.417256 BFGS: 48 15:35:20 127.074268 77.092101 BFGS: 49 15:35:20 123.748370 74.848066 BFGS: 50 15:35:20 120.535682 72.682307 BFGS: 51 15:35:20 117.431831 70.591848 BFGS: 52 15:35:20 114.432331 68.573453 BFGS: 53 15:35:20 111.532920 66.624057 BFGS: 54 15:35:20 108.729547 64.740749 BFGS: 55 15:35:20 106.018360 62.920767 BFGS: 56 15:35:20 103.395690 61.161488 BFGS: 57 15:35:20 100.858045 59.460420 BFGS: 58 15:35:20 98.402099 57.815195 BFGS: 59 15:35:20 96.024683 56.223562 BFGS: 60 15:35:20 93.722729 54.680885 BFGS: 61 15:35:20 91.494419 53.187072 BFGS: 62 15:35:20 89.337575 51.742297 BFGS: 63 15:35:20 87.249301 50.344490 BFGS: 64 15:35:20 85.226855 48.991696 BFGS: 65 15:35:20 83.267636 47.682069 BFGS: 66 15:35:20 81.369178 46.413860 BFGS: 67 15:35:20 79.529138 45.185413 BFGS: 68 15:35:20 77.745193 43.995157 BFGS: 69 15:35:20 76.016943 42.843083 BFGS: 70 15:35:20 74.342305 41.727724 BFGS: 71 15:35:20 72.719142 40.647568 BFGS: 72 15:35:20 71.145433 39.601188 BFGS: 73 15:35:20 69.619261 38.587230 BFGS: 74 15:35:20 68.138803 37.604417 BFGS: 75 15:35:20 66.702331 36.651534 BFGS: 76 15:35:20 65.308198 35.727432 BFGS: 77 15:35:20 63.954839 34.831017 BFGS: 78 15:35:20 62.640703 33.964170 BFGS: 79 15:35:20 61.364109 33.124849 BFGS: 80 15:35:20 60.123670 32.310233 BFGS: 81 15:35:20 58.918102 31.519425 BFGS: 82 15:35:20 57.746181 30.751570 BFGS: 83 15:35:20 56.606736 30.005850 BFGS: 84 15:35:20 55.498648 29.281486 BFGS: 85 15:35:20 54.420844 28.577734 BFGS: 86 15:35:20 53.372299 27.893881 BFGS: 87 15:35:20 52.352031 27.229247 BFGS: 88 15:35:20 51.359097 26.583180 BFGS: 89 15:35:20 50.392596 25.955055 BFGS: 90 15:35:20 49.451660 25.344276 BFGS: 91 15:35:20 48.535457 24.750269 BFGS: 92 15:35:20 47.643189 24.172485 BFGS: 93 15:35:20 46.774089 23.610396 BFGS: 94 15:35:20 45.927419 23.063496 BFGS: 95 15:35:20 45.102470 22.531300 BFGS: 96 15:35:20 44.298560 22.013341 BFGS: 97 15:35:20 43.515033 21.509169 BFGS: 98 15:35:20 42.751256 21.018354 BFGS: 99 15:35:20 42.006622 20.540480 BFGS: 100 15:35:20 41.280545 20.075149 BFGS: 101 15:35:20 40.572460 19.621975 BFGS: 102 15:35:20 39.881823 19.180588 BFGS: 103 15:35:20 39.208108 18.750633 BFGS: 104 15:35:20 38.550726 18.331768 BFGS: 105 15:35:20 37.909170 17.923673 BFGS: 106 15:35:20 37.282970 17.526028 BFGS: 107 15:35:20 36.671675 17.138525 BFGS: 108 15:35:20 36.074846 16.760865 BFGS: 109 15:35:20 35.492063 16.392760 BFGS: 110 15:35:20 34.922835 16.033932 BFGS: 111 15:35:20 34.366976 15.688748 BFGS: 112 15:35:20 33.824133 15.353613 BFGS: 113 15:35:20 33.293883 15.027748 BFGS: 114 15:35:20 32.775814 14.710849 BFGS: 115 15:35:20 32.269534 14.402622 BFGS: 116 15:35:20 31.774662 14.102784 BFGS: 117 15:35:20 31.290837 13.811064 BFGS: 118 15:35:20 30.817708 13.527203 BFGS: 119 15:35:20 30.354941 13.250949 BFGS: 120 15:35:20 29.902214 12.982062 BFGS: 121 15:35:20 29.459217 12.720308 BFGS: 122 15:35:20 29.025651 12.465466 BFGS: 123 15:35:20 28.601232 12.217318 BFGS: 124 15:35:20 28.185683 11.975659 BFGS: 125 15:35:20 27.778739 11.740288 BFGS: 126 15:35:20 27.380146 11.511013 BFGS: 127 15:35:20 26.989657 11.287648 BFGS: 128 15:35:20 26.607035 11.070013 BFGS: 129 15:35:20 26.232054 10.857937 BFGS: 130 15:35:20 25.864493 10.651251 BFGS: 131 15:35:20 25.504141 10.449795 BFGS: 132 15:35:20 25.150794 10.253415 BFGS: 133 15:35:20 24.804255 10.061958 BFGS: 134 15:35:20 24.464335 9.875281 BFGS: 135 15:35:20 24.130851 9.693244 BFGS: 136 15:35:20 23.803626 9.515710 BFGS: 137 15:35:20 23.482490 9.342550 BFGS: 138 15:35:20 23.167280 9.173636 BFGS: 139 15:35:20 22.857835 9.008847 BFGS: 140 15:35:20 22.554004 8.848064 BFGS: 141 15:35:20 22.255638 8.691172 BFGS: 142 15:35:20 21.962595 8.538061 BFGS: 143 15:35:20 21.674736 8.388624 BFGS: 144 15:35:20 21.391928 8.242757 BFGS: 145 15:35:20 21.114043 8.100360 BFGS: 146 15:35:20 20.840955 7.961335 BFGS: 147 15:35:20 20.572545 7.825588 BFGS: 148 15:35:20 20.308697 7.693029 BFGS: 149 15:35:20 20.049296 7.563569 BFGS: 150 15:35:20 19.794235 7.437122 BFGS: 151 15:35:20 19.543408 7.313606 BFGS: 152 15:35:20 19.296714 7.192940 BFGS: 153 15:35:20 19.054053 7.075047 BFGS: 154 15:35:20 18.815330 6.959852 BFGS: 155 15:35:20 18.580453 6.847280 BFGS: 156 15:35:20 18.349331 6.737261 BFGS: 157 15:35:20 18.121879 6.629727 BFGS: 158 15:35:20 17.898013 6.524611 BFGS: 159 15:35:20 17.677650 6.421847 BFGS: 160 15:35:20 17.460712 6.321375 BFGS: 161 15:35:20 17.247123 6.223132 BFGS: 162 15:35:20 17.036808 6.127059 BFGS: 163 15:35:20 16.829696 6.033100 BFGS: 164 15:35:20 16.625717 5.941199 BFGS: 165 15:35:20 16.424803 5.851301 BFGS: 166 15:35:20 16.226889 5.763258 BFGS: 167 15:35:20 16.031894 5.676662 BFGS: 168 15:35:20 15.839755 5.591931 BFGS: 169 15:35:20 15.650412 5.509017 BFGS: 170 15:35:20 15.463805 5.427872 BFGS: 171 15:35:20 15.279848 5.348452 BFGS: 172 15:35:20 15.098426 5.270708 BFGS: 173 15:35:20 14.919486 5.194594 BFGS: 174 15:35:20 14.742977 5.120071 BFGS: 175 15:35:20 14.568850 5.047098 BFGS: 176 15:35:20 14.397058 4.975635 BFGS: 177 15:35:20 14.227553 4.905646 BFGS: 178 15:35:20 14.060290 4.837092 BFGS: 179 15:35:20 13.895226 4.769940 BFGS: 180 15:35:20 13.732318 4.704152 BFGS: 181 15:35:20 13.571524 4.639696 BFGS: 182 15:35:20 13.412804 4.576540 BFGS: 183 15:35:20 13.256119 4.514649 BFGS: 184 15:35:20 13.101430 4.453995 BFGS: 185 15:35:20 12.948701 4.394546 BFGS: 186 15:35:20 12.797894 4.336273 BFGS: 187 15:35:20 12.648975 4.279148 BFGS: 188 15:35:20 12.501910 4.223142 BFGS: 189 15:35:20 12.356664 4.168229 BFGS: 190 15:35:20 12.213206 4.114382 BFGS: 191 15:35:20 12.071504 4.061575 BFGS: 192 15:35:20 11.931526 4.009784 BFGS: 193 15:35:20 11.793244 3.958984 BFGS: 194 15:35:20 11.656627 3.909152 BFGS: 195 15:35:20 11.521646 3.860265 BFGS: 196 15:35:21 11.388275 3.812300 BFGS: 197 15:35:21 11.256486 3.765235 BFGS: 198 15:35:21 11.126252 3.719050 BFGS: 199 15:35:21 10.997548 3.673723 BFGS: 200 15:35:21 10.870348 3.629235 BFGS: 201 15:35:21 10.744628 3.585566 BFGS: 202 15:35:21 10.620363 3.542696 BFGS: 203 15:35:21 10.497532 3.500608 BFGS: 204 15:35:21 10.376110 3.459283 BFGS: 205 15:35:21 10.256075 3.418704 BFGS: 206 15:35:21 10.137406 3.378853 BFGS: 207 15:35:21 10.020081 3.339713 BFGS: 208 15:35:21 9.904080 3.301269 BFGS: 209 15:35:21 9.789383 3.263504 BFGS: 210 15:35:21 9.675969 3.226404 BFGS: 211 15:35:21 9.563819 3.189952 BFGS: 212 15:35:21 9.452915 3.154134 BFGS: 213 15:35:21 9.343238 3.118936 BFGS: 214 15:35:21 9.234770 3.084343 BFGS: 215 15:35:21 9.127493 3.050343 BFGS: 216 15:35:21 9.021390 3.016922 BFGS: 217 15:35:21 8.916445 2.984067 BFGS: 218 15:35:21 8.812640 2.951765 BFGS: 219 15:35:21 8.709961 2.920004 BFGS: 220 15:35:21 8.608390 2.888772 BFGS: 221 15:35:21 8.507913 2.858058 BFGS: 222 15:35:21 8.408514 2.827849 BFGS: 223 15:35:21 8.310179 2.798135 BFGS: 224 15:35:21 8.212893 2.768905 BFGS: 225 15:35:21 8.116643 2.740148 BFGS: 226 15:35:21 8.021414 2.711854 BFGS: 227 15:35:21 7.927192 2.684012 BFGS: 228 15:35:21 7.833966 2.656614 BFGS: 229 15:35:21 7.741721 2.629649 BFGS: 230 15:35:21 7.650445 2.603108 BFGS: 231 15:35:21 7.560125 2.576981 BFGS: 232 15:35:21 7.470750 2.551261 BFGS: 233 15:35:21 7.382307 2.525937 BFGS: 234 15:35:21 7.294785 2.501002 BFGS: 235 15:35:21 7.208172 2.476448 BFGS: 236 15:35:21 7.122457 2.452265 BFGS: 237 15:35:21 7.037629 2.428447 BFGS: 238 15:35:21 6.953677 2.404985 BFGS: 239 15:35:21 6.870591 2.381873 BFGS: 240 15:35:21 6.788360 2.359101 BFGS: 241 15:35:21 6.706974 2.336664 BFGS: 242 15:35:21 6.626424 2.314555 BFGS: 243 15:35:21 6.546698 2.292765 BFGS: 244 15:35:21 6.467788 2.271290 BFGS: 245 15:35:21 6.389685 2.250122 BFGS: 246 15:35:21 6.312379 2.229254 BFGS: 247 15:35:21 6.235861 2.208681 BFGS: 248 15:35:21 6.160122 2.188396 BFGS: 249 15:35:21 6.085153 2.168394 BFGS: 250 15:35:21 6.010947 2.148668 BFGS: 251 15:35:21 5.937493 2.129212 BFGS: 252 15:35:21 5.864786 2.110023 BFGS: 253 15:35:21 5.792815 2.091093 BFGS: 254 15:35:21 5.721573 2.072417 BFGS: 255 15:35:21 5.651053 2.053991 BFGS: 256 15:35:21 5.581247 2.035808 BFGS: 257 15:35:21 5.512147 2.017865 BFGS: 258 15:35:21 5.443746 2.000157 BFGS: 259 15:35:21 5.376036 1.982677 BFGS: 260 15:35:21 5.309010 1.965423 BFGS: 261 15:35:21 5.242663 1.948389 BFGS: 262 15:35:21 5.176985 1.931571 BFGS: 263 15:35:21 5.111972 1.914965 BFGS: 264 15:35:21 5.047615 1.898565 BFGS: 265 15:35:21 4.983909 1.882369 BFGS: 266 15:35:21 4.920848 1.866372 BFGS: 267 15:35:21 4.858424 1.850570 BFGS: 268 15:35:21 4.796632 1.834960 BFGS: 269 15:35:21 4.735465 1.819536 BFGS: 270 15:35:21 4.674918 1.804297 BFGS: 271 15:35:21 4.614985 1.789237 BFGS: 272 15:35:21 4.555659 1.774354 BFGS: 273 15:35:21 4.496935 1.759643 BFGS: 274 15:35:21 4.438808 1.745103 BFGS: 275 15:35:21 4.381272 1.730728 BFGS: 276 15:35:21 4.324322 1.716516 BFGS: 277 15:35:21 4.267951 1.702464 BFGS: 278 15:35:21 4.212156 1.688569 BFGS: 279 15:35:21 4.156930 1.674827 BFGS: 280 15:35:21 4.102269 1.661236 BFGS: 281 15:35:21 4.048168 1.647792 BFGS: 282 15:35:21 3.994621 1.634493 BFGS: 283 15:35:21 3.941624 1.621336 BFGS: 284 15:35:21 3.889173 1.608318 BFGS: 285 15:35:21 3.837261 1.595436 BFGS: 286 15:35:21 3.785886 1.582689 BFGS: 287 15:35:21 3.735041 1.570072 BFGS: 288 15:35:21 3.684724 1.557584 BFGS: 289 15:35:21 3.634928 1.545222 BFGS: 290 15:35:21 3.585650 1.532984 BFGS: 291 15:35:21 3.536886 1.520867 BFGS: 292 15:35:21 3.488632 1.508869 BFGS: 293 15:35:21 3.440882 1.496988 BFGS: 294 15:35:21 3.393634 1.485222 BFGS: 295 15:35:21 3.346883 1.473568 BFGS: 296 15:35:21 3.300625 1.462024 BFGS: 297 15:35:21 3.254856 1.450587 BFGS: 298 15:35:21 3.209572 1.439257 BFGS: 299 15:35:21 3.164769 1.428031 BFGS: 300 15:35:21 3.120432 1.416907 BFGS: 301 15:35:21 3.076557 1.405885 BFGS: 302 15:35:21 3.033140 1.394963 BFGS: 303 15:35:21 2.990177 1.384140 BFGS: 304 15:35:21 2.947666 1.373412 BFGS: 305 15:35:21 2.905601 1.362778 BFGS: 306 15:35:21 2.863981 1.352238 BFGS: 307 15:35:21 2.822801 1.341788 BFGS: 308 15:35:21 2.782059 1.331427 BFGS: 309 15:35:21 2.741750 1.321154 BFGS: 310 15:35:21 2.701872 1.310966 BFGS: 311 15:35:21 2.662420 1.300862 BFGS: 312 15:35:21 2.623393 1.290842 BFGS: 313 15:35:21 2.584787 1.280902 BFGS: 314 15:35:21 2.546598 1.271041 BFGS: 315 15:35:21 2.508824 1.261259 BFGS: 316 15:35:21 2.471461 1.251199 BFGS: 317 15:35:21 2.434480 1.237746 BFGS: 318 15:35:21 2.397887 1.224395 BFGS: 319 15:35:22 2.361679 1.211145 BFGS: 320 15:35:22 2.325852 1.197994 BFGS: 321 15:35:22 2.290405 1.184940 BFGS: 322 15:35:22 2.255333 1.171981 BFGS: 323 15:35:22 2.220633 1.159118 BFGS: 324 15:35:22 2.186304 1.146347 BFGS: 325 15:35:22 2.152340 1.133668 BFGS: 326 15:35:22 2.118741 1.121079 BFGS: 327 15:35:22 2.085502 1.108579 BFGS: 328 15:35:22 2.052622 1.096166 BFGS: 329 15:35:22 2.020096 1.083840 BFGS: 330 15:35:22 1.987923 1.071599 BFGS: 331 15:35:22 1.956100 1.059441 BFGS: 332 15:35:22 1.924623 1.047367 BFGS: 333 15:35:22 1.893492 1.035373 BFGS: 334 15:35:22 1.862701 1.023460 BFGS: 335 15:35:22 1.832250 1.011627 BFGS: 336 15:35:22 1.802136 0.999871 BFGS: 337 15:35:22 1.772356 0.988192 BFGS: 338 15:35:22 1.742907 0.976589 BFGS: 339 15:35:22 1.713787 0.965060 BFGS: 340 15:35:22 1.684995 0.953606 BFGS: 341 15:35:22 1.656526 0.942224 BFGS: 342 15:35:22 1.628380 0.930915 BFGS: 343 15:35:22 1.600553 0.919675 BFGS: 344 15:35:22 1.573044 0.908506 BFGS: 345 15:35:22 1.545849 0.897406 BFGS: 346 15:35:22 1.518968 0.886374 BFGS: 347 15:35:22 1.492397 0.875409 BFGS: 348 15:35:22 1.466134 0.864511 BFGS: 349 15:35:22 1.440178 0.853677 BFGS: 350 15:35:22 1.414525 0.842909 BFGS: 351 15:35:22 1.389175 0.832204 BFGS: 352 15:35:22 1.364125 0.821562 BFGS: 353 15:35:22 1.339372 0.810982 BFGS: 354 15:35:22 1.314915 0.800464 BFGS: 355 15:35:22 1.290752 0.790006 BFGS: 356 15:35:22 1.266881 0.779608 BFGS: 357 15:35:22 1.243299 0.769270 BFGS: 358 15:35:22 1.220005 0.758990 BFGS: 359 15:35:22 1.196997 0.748767 BFGS: 360 15:35:22 1.174273 0.738602 BFGS: 361 15:35:22 1.151831 0.728493 BFGS: 362 15:35:22 1.129670 0.718439 BFGS: 363 15:35:22 1.107786 0.708441 BFGS: 364 15:35:22 1.086179 0.698497 BFGS: 365 15:35:22 1.064847 0.688607 BFGS: 366 15:35:22 1.043788 0.678770 BFGS: 367 15:35:22 1.023000 0.668986 BFGS: 368 15:35:22 1.002481 0.659254 BFGS: 369 15:35:22 0.982230 0.649573 BFGS: 370 15:35:22 0.962245 0.639943 BFGS: 371 15:35:22 0.942524 0.630363 BFGS: 372 15:35:22 0.923066 0.620833 BFGS: 373 15:35:22 0.903868 0.611352 BFGS: 374 15:35:22 0.884930 0.601920 BFGS: 375 15:35:22 0.866249 0.592536 BFGS: 376 15:35:22 0.847825 0.583200 BFGS: 377 15:35:22 0.829654 0.573911 BFGS: 378 15:35:22 0.811737 0.564668 BFGS: 379 15:35:22 0.794070 0.555472 BFGS: 380 15:35:22 0.776654 0.546321 BFGS: 381 15:35:22 0.759485 0.537216 BFGS: 382 15:35:22 0.742563 0.528155 BFGS: 383 15:35:22 0.725886 0.519139 BFGS: 384 15:35:22 0.709453 0.510167 BFGS: 385 15:35:22 0.693262 0.501238 BFGS: 386 15:35:22 0.677311 0.492353 BFGS: 387 15:35:22 0.661600 0.483510 BFGS: 388 15:35:22 0.646126 0.474709 BFGS: 389 15:35:22 0.630888 0.465951 BFGS: 390 15:35:22 0.615885 0.457234 BFGS: 391 15:35:22 0.601116 0.448557 BFGS: 392 15:35:22 0.586579 0.439922 BFGS: 393 15:35:22 0.572272 0.431327 BFGS: 394 15:35:22 0.558194 0.423786 BFGS: 395 15:35:22 0.544345 0.417618 BFGS: 396 15:35:22 0.530722 0.411487 BFGS: 397 15:35:22 0.517324 0.405394 BFGS: 398 15:35:22 0.504150 0.399337 BFGS: 399 15:35:22 0.491198 0.393317 BFGS: 400 15:35:22 0.478468 0.387334 BFGS: 401 15:35:22 0.465958 0.381386 BFGS: 402 15:35:22 0.453666 0.375476 BFGS: 403 15:35:22 0.441591 0.369601 BFGS: 404 15:35:22 0.429733 0.363763 BFGS: 405 15:35:22 0.418089 0.357960 BFGS: 406 15:35:22 0.406659 0.352194 BFGS: 407 15:35:22 0.395441 0.346464 BFGS: 408 15:35:22 0.384434 0.340769 BFGS: 409 15:35:22 0.373637 0.335111 BFGS: 410 15:35:22 0.363048 0.329489 BFGS: 411 15:35:22 0.352667 0.323902 BFGS: 412 15:35:22 0.342492 0.318352 BFGS: 413 15:35:22 0.332521 0.312838 BFGS: 414 15:35:22 0.322755 0.307360 BFGS: 415 15:35:22 0.313191 0.301919 BFGS: 416 15:35:22 0.303828 0.296514 BFGS: 417 15:35:22 0.294666 0.291146 BFGS: 418 15:35:22 0.285702 0.285815 BFGS: 419 15:35:22 0.276936 0.280521 BFGS: 420 15:35:22 0.268367 0.275265 BFGS: 421 15:35:22 0.259993 0.270047 BFGS: 422 15:35:22 0.251814 0.264867 BFGS: 423 15:35:22 0.243828 0.259726 BFGS: 424 15:35:22 0.236034 0.254623 BFGS: 425 15:35:22 0.228430 0.249561 BFGS: 426 15:35:22 0.221017 0.244538 BFGS: 427 15:35:22 0.213792 0.239557 BFGS: 428 15:35:22 0.206754 0.234617 BFGS: 429 15:35:22 0.199903 0.229719 BFGS: 430 15:35:22 0.193237 0.224864 BFGS: 431 15:35:22 0.186756 0.220053 BFGS: 432 15:35:22 0.180457 0.215286 BFGS: 433 15:35:22 0.174340 0.210566 BFGS: 434 15:35:22 0.168403 0.205893 BFGS: 435 15:35:22 0.162646 0.201268 BFGS: 436 15:35:22 0.157068 0.196692 BFGS: 437 15:35:22 0.151667 0.192168 BFGS: 438 15:35:22 0.146442 0.187696 BFGS: 439 15:35:22 0.141392 0.183279 BFGS: 440 15:35:22 0.136516 0.178918 BFGS: 441 15:35:22 0.131812 0.174616 BFGS: 442 15:35:22 0.127281 0.170374 BFGS: 443 15:35:22 0.122919 0.166196 BFGS: 444 15:35:22 0.118727 0.162083 BFGS: 445 15:35:22 0.114703 0.158039 BFGS: 446 15:35:22 0.110845 0.154066 BFGS: 447 15:35:22 0.107153 0.150169 BFGS: 448 15:35:22 0.103626 0.146349 BFGS: 449 15:35:22 0.100261 0.142613 BFGS: 450 15:35:22 0.097059 0.138963 BFGS: 451 15:35:22 0.093986 0.136062 BFGS: 452 15:35:22 0.090970 0.133412 BFGS: 453 15:35:22 0.088006 0.130772 BFGS: 454 15:35:22 0.085094 0.128143 BFGS: 455 15:35:22 0.082234 0.125524 BFGS: 456 15:35:22 0.079427 0.122916 BFGS: 457 15:35:22 0.076671 0.120318 BFGS: 458 15:35:22 0.073968 0.117730 BFGS: 459 15:35:22 0.071316 0.115153 BFGS: 460 15:35:22 0.068716 0.112586 BFGS: 461 15:35:22 0.066167 0.110028 BFGS: 462 15:35:22 0.063669 0.107481 BFGS: 463 15:35:22 0.061223 0.104944 BFGS: 464 15:35:22 0.058828 0.102417 BFGS: 465 15:35:22 0.056484 0.099900 BFGS: 466 15:35:22 0.054191 0.097393 BFGS: 467 15:35:22 0.051949 0.094896 BFGS: 468 15:35:22 0.049758 0.092409 BFGS: 469 15:35:22 0.047617 0.089931 BFGS: 470 15:35:22 0.045526 0.087463 BFGS: 471 15:35:22 0.043486 0.085005 BFGS: 472 15:35:22 0.041497 0.082556 BFGS: 473 15:35:22 0.039557 0.080118 BFGS: 474 15:35:22 0.037667 0.077688 BFGS: 475 15:35:22 0.035827 0.075269 BFGS: 476 15:35:22 0.034037 0.072859 BFGS: 477 15:35:22 0.032296 0.070458 BFGS: 478 15:35:22 0.030605 0.068067 BFGS: 479 15:35:22 0.028964 0.065686 BFGS: 480 15:35:22 0.027371 0.063314 BFGS: 481 15:35:22 0.025828 0.060951 BFGS: 482 15:35:22 0.024334 0.058598 BFGS: 483 15:35:22 0.022888 0.056255 BFGS: 484 15:35:22 0.021491 0.053921 BFGS: 485 15:35:23 0.020143 0.051596 BFGS: 486 15:35:23 0.018844 0.049281 BFGS: 487 15:35:23 0.017592 0.046981 BFGS: 488 15:35:23 0.016389 0.045747 BFGS: 489 15:35:23 0.015234 0.044518 BFGS: 490 15:35:23 0.014127 0.043291 BFGS: 491 15:35:23 0.013068 0.042068 BFGS: 492 15:35:23 0.012056 0.040848 BFGS: 493 15:35:23 0.011092 0.039631 BFGS: 494 15:35:23 0.010176 0.038418 BFGS: 495 15:35:23 0.009306 0.037207 BFGS: 496 15:35:23 0.008484 0.035999 BFGS: 497 15:35:23 0.007708 0.034793 BFGS: 498 15:35:23 0.006979 0.033591 BFGS: 499 15:35:23 0.006297 0.032390 BFGS: 500 15:35:23 0.005661 0.031192 BFGS: 501 15:35:23 0.005071 0.029996 BFGS: 502 15:35:23 0.004527 0.028802 BFGS: 503 15:35:23 0.004030 0.027610 BFGS: 504 15:35:23 0.003577 0.026419 BFGS: 505 15:35:23 0.003170 0.025229 BFGS: 506 15:35:23 0.002808 0.024040 BFGS: 507 15:35:23 0.002491 0.022851 BFGS: 508 15:35:23 0.002218 0.021661 BFGS: 509 15:35:23 0.001989 0.020471 BFGS: 510 15:35:23 0.001803 0.019278 BFGS: 511 15:35:23 0.001660 0.018080 BFGS: 512 15:35:23 0.001559 0.016875 BFGS: 513 15:35:23 0.001497 0.015657 BFGS: 514 15:35:23 0.001470 0.014496 BFGS: 515 15:35:23 0.001457 0.014267 BFGS: 516 15:35:23 0.001378 0.013865 BFGS: 517 15:35:23 0.001301 0.013463 BFGS: 518 15:35:23 0.001226 0.013061 BFGS: 519 15:35:23 0.001154 0.012659 BFGS: 520 15:35:23 0.001083 0.012258 BFGS: 521 15:35:23 0.001015 0.011858 BFGS: 522 15:35:23 0.000949 0.011458 BFGS: 523 15:35:23 0.000886 0.011058 BFGS: 524 15:35:23 0.000824 0.010659 BFGS: 525 15:35:23 0.000765 0.010260 BFGS: 526 15:35:23 0.000707 0.009862 BFGS: 527 15:35:23 0.000652 0.009465 BFGS: 528 15:35:23 0.000600 0.009068 BFGS: 529 15:35:23 0.000549 0.008672 BFGS: 530 15:35:23 0.000501 0.008276 BFGS: 531 15:35:23 0.000455 0.007881 BFGS: 532 15:35:23 0.000411 0.007487 BFGS: 533 15:35:23 0.000370 0.007094 BFGS: 534 15:35:23 0.000330 0.006701 BFGS: 535 15:35:23 0.000293 0.006309 BFGS: 536 15:35:23 0.000258 0.005918 BFGS: 537 15:35:23 0.000226 0.005527 BFGS: 538 15:35:23 0.000195 0.005138 BFGS: 539 15:35:23 0.000167 0.004749 BFGS: 540 15:35:23 0.000141 0.004361 BFGS: 541 15:35:23 0.000117 0.003974 BFGS: 542 15:35:23 0.000096 0.003588 BFGS: 543 15:35:23 0.000076 0.003202 BFGS: 544 15:35:23 0.000059 0.002818 BFGS: 545 15:35:23 0.000044 0.002435 BFGS: 546 15:35:23 0.000032 0.002052 BFGS: 547 15:35:23 0.000021 0.001671 BFGS: 548 15:35:23 0.000013 0.001291 BFGS: 549 15:35:23 0.000006 0.000912 BFGS: 550 15:35:23 0.000002 0.000533 BFGS: 551 15:35:23 0.000000 0.000156 BFGS: 552 15:35:23 0.000000 0.000001 BFGS: 553 15:35:23 0.000000 0.000000 Minimization converged after 553 steps. Maximum force component: 2.4424249067457463e-10 eV/Angstrom Maximum stress component: 2.831194543502109e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.08333559e-34 2.72223294e-01 2.50000000e-01] [0.00000000e+00 7.27776706e-01 7.50000000e-01] [5.00000000e-01 7.72223294e-01 2.50000000e-01] [5.00000000e-01 2.27776706e-01 7.50000000e-01] [3.26785245e-01 2.48241656e-01 2.50000000e-01] [6.73214755e-01 7.51758344e-01 7.50000000e-01] [6.73214755e-01 2.48241656e-01 2.50000000e-01] [3.26785245e-01 7.51758344e-01 7.50000000e-01] [8.26785245e-01 7.48241656e-01 2.50000000e-01] [1.73214755e-01 2.51758344e-01 7.50000000e-01] [1.73214755e-01 7.48241656e-01 2.50000000e-01] [8.26785245e-01 2.51758344e-01 7.50000000e-01]] cellpar = Cell([[16.805714664054992, 8.42905738795535e-34, 0.0], [3.081702337877569e-35, 12.473257302471103, 0.0], [0.0, 0.0, 18.081065516752098]]) forces = [[ 6.57357038e-47 2.66066692e-11 0.00000000e+00] [-6.57357038e-47 -2.66066692e-11 0.00000000e+00] [ 6.57357038e-47 2.66066692e-11 0.00000000e+00] [-6.57357038e-47 -2.66066692e-11 0.00000000e+00] [ 2.44242491e-10 -1.33033346e-11 0.00000000e+00] [-2.44242491e-10 1.33033346e-11 0.00000000e+00] [-2.44242491e-10 -1.33033346e-11 0.00000000e+00] [ 2.44242491e-10 1.33033346e-11 0.00000000e+00] [ 2.44242491e-10 -1.33033346e-11 0.00000000e+00] [-2.44242491e-10 1.33033346e-11 0.00000000e+00] [-2.44242491e-10 -1.33033346e-11 0.00000000e+00] [ 2.44242491e-10 1.33033346e-11 0.00000000e+00]] stress = [-2.83119454e-12 -8.39940075e-15 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.59381629e-37] energy per atom = 1.8503717077085943e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0