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 09:39:51 1044.749517 690.418880 BFGS: 1 09:39:51 708.245040 450.756358 BFGS: 2 09:39:51 650.500582 439.304642 BFGS: 3 09:39:51 597.556187 403.183156 BFGS: 4 09:39:51 562.472667 377.746261 BFGS: 5 09:39:51 531.472795 355.833198 BFGS: 6 09:39:51 505.901035 337.863370 BFGS: 7 09:39:51 483.496558 322.204754 BFGS: 8 09:39:51 463.239407 308.097161 BFGS: 9 09:39:51 444.582286 295.136232 BFGS: 10 09:39:51 427.199249 283.081848 BFGS: 11 09:39:51 410.880014 271.779851 BFGS: 12 09:39:51 395.479913 261.124785 BFGS: 13 09:39:51 380.893861 251.040512 BFGS: 14 09:39:51 367.041875 241.469435 BFGS: 15 09:39:51 353.860591 232.366182 BFGS: 16 09:39:51 341.298072 223.693751 BFGS: 17 09:39:51 329.310528 215.421073 BFGS: 18 09:39:51 317.860170 207.521426 BFGS: 19 09:39:51 306.914221 199.971935 BFGS: 20 09:39:51 296.453837 192.761606 BFGS: 21 09:39:51 286.453594 185.873951 BFGS: 22 09:39:51 276.886124 179.287520 BFGS: 23 09:39:51 267.726249 172.987000 BFGS: 24 09:39:51 258.951638 166.956238 BFGS: 25 09:39:51 250.541392 161.180144 BFGS: 26 09:39:51 242.487398 155.653612 BFGS: 27 09:39:51 234.769384 150.361972 BFGS: 28 09:39:51 227.368554 145.291654 BFGS: 29 09:39:51 220.267723 140.430291 BFGS: 30 09:39:51 213.451097 135.766548 BFGS: 31 09:39:51 206.904038 131.292865 BFGS: 32 09:39:51 200.617423 127.004082 BFGS: 33 09:39:51 194.583477 122.891259 BFGS: 34 09:39:51 188.788342 118.944475 BFGS: 35 09:39:51 183.219371 115.154672 BFGS: 36 09:39:51 177.864944 111.513534 BFGS: 37 09:39:51 172.714328 108.013388 BFGS: 38 09:39:51 167.757568 104.647126 BFGS: 39 09:39:51 162.985392 101.408143 BFGS: 40 09:39:51 158.389143 98.290280 BFGS: 41 09:39:51 153.960716 95.287779 BFGS: 42 09:39:51 149.692502 92.395245 BFGS: 43 09:39:51 145.577347 89.607615 BFGS: 44 09:39:51 141.608512 86.920127 BFGS: 45 09:39:51 137.779638 84.328294 BFGS: 46 09:39:51 134.084719 81.827887 BFGS: 47 09:39:51 130.517993 79.417256 BFGS: 48 09:39:51 127.074268 77.092101 BFGS: 49 09:39:51 123.748370 74.848066 BFGS: 50 09:39:51 120.535682 72.682307 BFGS: 51 09:39:51 117.431831 70.591848 BFGS: 52 09:39:51 114.432331 68.573453 BFGS: 53 09:39:51 111.532920 66.624057 BFGS: 54 09:39:51 108.729547 64.740749 BFGS: 55 09:39:51 106.018360 62.920767 BFGS: 56 09:39:51 103.395690 61.161488 BFGS: 57 09:39:51 100.858045 59.460420 BFGS: 58 09:39:51 98.402099 57.815195 BFGS: 59 09:39:51 96.024683 56.223562 BFGS: 60 09:39:51 93.722729 54.680885 BFGS: 61 09:39:51 91.494419 53.187072 BFGS: 62 09:39:51 89.337575 51.742297 BFGS: 63 09:39:51 87.249301 50.344490 BFGS: 64 09:39:51 85.226855 48.991696 BFGS: 65 09:39:51 83.267636 47.682069 BFGS: 66 09:39:51 81.369178 46.413860 BFGS: 67 09:39:51 79.529138 45.185413 BFGS: 68 09:39:51 77.745193 43.995157 BFGS: 69 09:39:51 76.016943 42.843083 BFGS: 70 09:39:51 74.342305 41.727724 BFGS: 71 09:39:52 72.719142 40.647568 BFGS: 72 09:39:52 71.145433 39.601188 BFGS: 73 09:39:52 69.619261 38.587230 BFGS: 74 09:39:52 68.138803 37.604417 BFGS: 75 09:39:52 66.702331 36.651534 BFGS: 76 09:39:52 65.308198 35.727432 BFGS: 77 09:39:52 63.954839 34.831017 BFGS: 78 09:39:52 62.640703 33.964170 BFGS: 79 09:39:52 61.364109 33.124849 BFGS: 80 09:39:52 60.123670 32.310233 BFGS: 81 09:39:52 58.918102 31.519425 BFGS: 82 09:39:52 57.746181 30.751570 BFGS: 83 09:39:52 56.606736 30.005850 BFGS: 84 09:39:52 55.498648 29.281486 BFGS: 85 09:39:52 54.420844 28.577734 BFGS: 86 09:39:52 53.372299 27.893881 BFGS: 87 09:39:52 52.352031 27.229247 BFGS: 88 09:39:52 51.359097 26.583180 BFGS: 89 09:39:52 50.392596 25.955055 BFGS: 90 09:39:52 49.451660 25.344276 BFGS: 91 09:39:52 48.535457 24.750269 BFGS: 92 09:39:52 47.643189 24.172485 BFGS: 93 09:39:52 46.774089 23.610396 BFGS: 94 09:39:52 45.927419 23.063496 BFGS: 95 09:39:52 45.102470 22.531300 BFGS: 96 09:39:52 44.298560 22.013341 BFGS: 97 09:39:52 43.515033 21.509169 BFGS: 98 09:39:52 42.751256 21.018354 BFGS: 99 09:39:52 42.006622 20.540480 BFGS: 100 09:39:52 41.280545 20.075149 BFGS: 101 09:39:52 40.572460 19.621975 BFGS: 102 09:39:52 39.881823 19.180588 BFGS: 103 09:39:52 39.208108 18.750633 BFGS: 104 09:39:52 38.550726 18.331768 BFGS: 105 09:39:52 37.909170 17.923673 BFGS: 106 09:39:52 37.282970 17.526028 BFGS: 107 09:39:52 36.671675 17.138525 BFGS: 108 09:39:52 36.074846 16.760865 BFGS: 109 09:39:52 35.492063 16.392760 BFGS: 110 09:39:52 34.922835 16.033932 BFGS: 111 09:39:52 34.366976 15.688748 BFGS: 112 09:39:52 33.824133 15.353613 BFGS: 113 09:39:52 33.293883 15.027748 BFGS: 114 09:39:52 32.775814 14.710849 BFGS: 115 09:39:52 32.269534 14.402622 BFGS: 116 09:39:52 31.774662 14.102784 BFGS: 117 09:39:52 31.290837 13.811064 BFGS: 118 09:39:52 30.817708 13.527203 BFGS: 119 09:39:52 30.354941 13.250949 BFGS: 120 09:39:52 29.902214 12.982062 BFGS: 121 09:39:52 29.459217 12.720308 BFGS: 122 09:39:52 29.025651 12.465466 BFGS: 123 09:39:52 28.601232 12.217318 BFGS: 124 09:39:52 28.185683 11.975659 BFGS: 125 09:39:52 27.778739 11.740288 BFGS: 126 09:39:52 27.380146 11.511013 BFGS: 127 09:39:52 26.989657 11.287648 BFGS: 128 09:39:52 26.607035 11.070013 BFGS: 129 09:39:52 26.232054 10.857937 BFGS: 130 09:39:52 25.864493 10.651251 BFGS: 131 09:39:52 25.504141 10.449795 BFGS: 132 09:39:52 25.150794 10.253415 BFGS: 133 09:39:52 24.804255 10.061958 BFGS: 134 09:39:52 24.464335 9.875281 BFGS: 135 09:39:52 24.130851 9.693244 BFGS: 136 09:39:52 23.803626 9.515710 BFGS: 137 09:39:52 23.482490 9.342550 BFGS: 138 09:39:52 23.167280 9.173636 BFGS: 139 09:39:52 22.857835 9.008847 BFGS: 140 09:39:52 22.554004 8.848064 BFGS: 141 09:39:52 22.255638 8.691172 BFGS: 142 09:39:52 21.962595 8.538061 BFGS: 143 09:39:52 21.674736 8.388624 BFGS: 144 09:39:52 21.391928 8.242757 BFGS: 145 09:39:52 21.114043 8.100360 BFGS: 146 09:39:52 20.840955 7.961335 BFGS: 147 09:39:52 20.572545 7.825588 BFGS: 148 09:39:52 20.308697 7.693029 BFGS: 149 09:39:52 20.049296 7.563569 BFGS: 150 09:39:52 19.794235 7.437122 BFGS: 151 09:39:52 19.543408 7.313606 BFGS: 152 09:39:52 19.296714 7.192940 BFGS: 153 09:39:52 19.054053 7.075047 BFGS: 154 09:39:52 18.815330 6.959852 BFGS: 155 09:39:52 18.580453 6.847280 BFGS: 156 09:39:52 18.349331 6.737261 BFGS: 157 09:39:52 18.121879 6.629727 BFGS: 158 09:39:52 17.898013 6.524611 BFGS: 159 09:39:52 17.677650 6.421847 BFGS: 160 09:39:52 17.460712 6.321375 BFGS: 161 09:39:52 17.247123 6.223132 BFGS: 162 09:39:52 17.036808 6.127059 BFGS: 163 09:39:52 16.829696 6.033100 BFGS: 164 09:39:52 16.625717 5.941199 BFGS: 165 09:39:52 16.424803 5.851301 BFGS: 166 09:39:52 16.226889 5.763258 BFGS: 167 09:39:52 16.031894 5.676662 BFGS: 168 09:39:52 15.839755 5.591931 BFGS: 169 09:39:52 15.650412 5.509017 BFGS: 170 09:39:52 15.463805 5.427872 BFGS: 171 09:39:52 15.279848 5.348452 BFGS: 172 09:39:52 15.098426 5.270708 BFGS: 173 09:39:52 14.919486 5.194594 BFGS: 174 09:39:52 14.742977 5.120071 BFGS: 175 09:39:52 14.568850 5.047098 BFGS: 176 09:39:52 14.397058 4.975635 BFGS: 177 09:39:52 14.227553 4.905646 BFGS: 178 09:39:52 14.060290 4.837092 BFGS: 179 09:39:52 13.895226 4.769940 BFGS: 180 09:39:52 13.732318 4.704152 BFGS: 181 09:39:52 13.571524 4.639696 BFGS: 182 09:39:52 13.412804 4.576540 BFGS: 183 09:39:52 13.256119 4.514649 BFGS: 184 09:39:52 13.101430 4.453995 BFGS: 185 09:39:52 12.948701 4.394546 BFGS: 186 09:39:52 12.797894 4.336273 BFGS: 187 09:39:52 12.648975 4.279148 BFGS: 188 09:39:52 12.501910 4.223142 BFGS: 189 09:39:52 12.356664 4.168229 BFGS: 190 09:39:52 12.213206 4.114382 BFGS: 191 09:39:52 12.071504 4.061575 BFGS: 192 09:39:52 11.931526 4.009784 BFGS: 193 09:39:52 11.793244 3.958984 BFGS: 194 09:39:52 11.656627 3.909152 BFGS: 195 09:39:52 11.521646 3.860265 BFGS: 196 09:39:52 11.388275 3.812300 BFGS: 197 09:39:52 11.256486 3.765235 BFGS: 198 09:39:52 11.126252 3.719050 BFGS: 199 09:39:52 10.997548 3.673723 BFGS: 200 09:39:52 10.870348 3.629235 BFGS: 201 09:39:52 10.744628 3.585566 BFGS: 202 09:39:52 10.620363 3.542696 BFGS: 203 09:39:52 10.497532 3.500608 BFGS: 204 09:39:53 10.376110 3.459283 BFGS: 205 09:39:53 10.256075 3.418704 BFGS: 206 09:39:53 10.137406 3.378853 BFGS: 207 09:39:53 10.020081 3.339713 BFGS: 208 09:39:53 9.904080 3.301269 BFGS: 209 09:39:53 9.789383 3.263504 BFGS: 210 09:39:53 9.675969 3.226404 BFGS: 211 09:39:53 9.563819 3.189952 BFGS: 212 09:39:53 9.452915 3.154134 BFGS: 213 09:39:53 9.343238 3.118936 BFGS: 214 09:39:53 9.234770 3.084343 BFGS: 215 09:39:53 9.127493 3.050343 BFGS: 216 09:39:53 9.021390 3.016922 BFGS: 217 09:39:53 8.916445 2.984067 BFGS: 218 09:39:53 8.812640 2.951765 BFGS: 219 09:39:53 8.709961 2.920004 BFGS: 220 09:39:53 8.608390 2.888772 BFGS: 221 09:39:53 8.507913 2.858058 BFGS: 222 09:39:53 8.408514 2.827849 BFGS: 223 09:39:53 8.310179 2.798135 BFGS: 224 09:39:53 8.212893 2.768905 BFGS: 225 09:39:53 8.116643 2.740148 BFGS: 226 09:39:53 8.021414 2.711854 BFGS: 227 09:39:53 7.927192 2.684012 BFGS: 228 09:39:53 7.833966 2.656614 BFGS: 229 09:39:53 7.741721 2.629649 BFGS: 230 09:39:53 7.650445 2.603108 BFGS: 231 09:39:53 7.560125 2.576981 BFGS: 232 09:39:53 7.470750 2.551261 BFGS: 233 09:39:53 7.382307 2.525937 BFGS: 234 09:39:53 7.294785 2.501002 BFGS: 235 09:39:53 7.208172 2.476448 BFGS: 236 09:39:53 7.122457 2.452265 BFGS: 237 09:39:53 7.037629 2.428447 BFGS: 238 09:39:53 6.953677 2.404985 BFGS: 239 09:39:53 6.870591 2.381873 BFGS: 240 09:39:53 6.788360 2.359101 BFGS: 241 09:39:53 6.706974 2.336664 BFGS: 242 09:39:53 6.626424 2.314555 BFGS: 243 09:39:53 6.546698 2.292765 BFGS: 244 09:39:53 6.467788 2.271290 BFGS: 245 09:39:53 6.389685 2.250122 BFGS: 246 09:39:53 6.312379 2.229254 BFGS: 247 09:39:53 6.235861 2.208681 BFGS: 248 09:39:53 6.160122 2.188396 BFGS: 249 09:39:53 6.085153 2.168394 BFGS: 250 09:39:53 6.010947 2.148668 BFGS: 251 09:39:53 5.937493 2.129212 BFGS: 252 09:39:53 5.864786 2.110023 BFGS: 253 09:39:53 5.792815 2.091093 BFGS: 254 09:39:53 5.721573 2.072417 BFGS: 255 09:39:53 5.651053 2.053991 BFGS: 256 09:39:53 5.581247 2.035808 BFGS: 257 09:39:53 5.512147 2.017865 BFGS: 258 09:39:53 5.443746 2.000157 BFGS: 259 09:39:53 5.376036 1.982677 BFGS: 260 09:39:53 5.309010 1.965423 BFGS: 261 09:39:53 5.242663 1.948389 BFGS: 262 09:39:53 5.176985 1.931571 BFGS: 263 09:39:53 5.111972 1.914965 BFGS: 264 09:39:53 5.047615 1.898565 BFGS: 265 09:39:53 4.983909 1.882369 BFGS: 266 09:39:53 4.920848 1.866372 BFGS: 267 09:39:53 4.858424 1.850570 BFGS: 268 09:39:53 4.796632 1.834960 BFGS: 269 09:39:53 4.735465 1.819536 BFGS: 270 09:39:53 4.674918 1.804297 BFGS: 271 09:39:53 4.614985 1.789237 BFGS: 272 09:39:53 4.555659 1.774354 BFGS: 273 09:39:53 4.496935 1.759643 BFGS: 274 09:39:53 4.438808 1.745103 BFGS: 275 09:39:53 4.381272 1.730728 BFGS: 276 09:39:53 4.324322 1.716516 BFGS: 277 09:39:53 4.267951 1.702464 BFGS: 278 09:39:53 4.212156 1.688569 BFGS: 279 09:39:53 4.156930 1.674827 BFGS: 280 09:39:53 4.102269 1.661236 BFGS: 281 09:39:53 4.048168 1.647792 BFGS: 282 09:39:53 3.994621 1.634493 BFGS: 283 09:39:53 3.941624 1.621336 BFGS: 284 09:39:53 3.889173 1.608318 BFGS: 285 09:39:53 3.837261 1.595436 BFGS: 286 09:39:53 3.785886 1.582689 BFGS: 287 09:39:53 3.735041 1.570072 BFGS: 288 09:39:53 3.684724 1.557584 BFGS: 289 09:39:53 3.634928 1.545222 BFGS: 290 09:39:53 3.585650 1.532984 BFGS: 291 09:39:53 3.536886 1.520867 BFGS: 292 09:39:53 3.488632 1.508869 BFGS: 293 09:39:53 3.440882 1.496988 BFGS: 294 09:39:53 3.393634 1.485222 BFGS: 295 09:39:53 3.346883 1.473568 BFGS: 296 09:39:53 3.300625 1.462024 BFGS: 297 09:39:53 3.254856 1.450587 BFGS: 298 09:39:53 3.209572 1.439257 BFGS: 299 09:39:53 3.164769 1.428031 BFGS: 300 09:39:53 3.120432 1.416907 BFGS: 301 09:39:53 3.076557 1.405885 BFGS: 302 09:39:53 3.033140 1.394963 BFGS: 303 09:39:53 2.990177 1.384140 BFGS: 304 09:39:53 2.947666 1.373412 BFGS: 305 09:39:53 2.905601 1.362778 BFGS: 306 09:39:53 2.863981 1.352238 BFGS: 307 09:39:53 2.822801 1.341788 BFGS: 308 09:39:53 2.782059 1.331427 BFGS: 309 09:39:53 2.741750 1.321154 BFGS: 310 09:39:53 2.701872 1.310966 BFGS: 311 09:39:53 2.662420 1.300862 BFGS: 312 09:39:54 2.623393 1.290842 BFGS: 313 09:39:54 2.584787 1.280902 BFGS: 314 09:39:54 2.546598 1.271041 BFGS: 315 09:39:54 2.508824 1.261259 BFGS: 316 09:39:54 2.471461 1.251199 BFGS: 317 09:39:54 2.434480 1.237746 BFGS: 318 09:39:54 2.397887 1.224395 BFGS: 319 09:39:54 2.361679 1.211145 BFGS: 320 09:39:54 2.325852 1.197994 BFGS: 321 09:39:54 2.290405 1.184940 BFGS: 322 09:39:54 2.255333 1.171981 BFGS: 323 09:39:54 2.220633 1.159118 BFGS: 324 09:39:54 2.186304 1.146347 BFGS: 325 09:39:54 2.152340 1.133668 BFGS: 326 09:39:54 2.118741 1.121079 BFGS: 327 09:39:54 2.085502 1.108579 BFGS: 328 09:39:54 2.052622 1.096166 BFGS: 329 09:39:54 2.020096 1.083840 BFGS: 330 09:39:54 1.987923 1.071599 BFGS: 331 09:39:54 1.956100 1.059441 BFGS: 332 09:39:54 1.924623 1.047367 BFGS: 333 09:39:54 1.893492 1.035373 BFGS: 334 09:39:54 1.862701 1.023460 BFGS: 335 09:39:54 1.832250 1.011627 BFGS: 336 09:39:54 1.802136 0.999871 BFGS: 337 09:39:54 1.772356 0.988192 BFGS: 338 09:39:54 1.742907 0.976589 BFGS: 339 09:39:54 1.713787 0.965060 BFGS: 340 09:39:54 1.684995 0.953606 BFGS: 341 09:39:54 1.656526 0.942224 BFGS: 342 09:39:54 1.628380 0.930915 BFGS: 343 09:39:54 1.600553 0.919675 BFGS: 344 09:39:54 1.573044 0.908506 BFGS: 345 09:39:54 1.545849 0.897406 BFGS: 346 09:39:54 1.518968 0.886374 BFGS: 347 09:39:54 1.492397 0.875409 BFGS: 348 09:39:54 1.466134 0.864511 BFGS: 349 09:39:54 1.440178 0.853677 BFGS: 350 09:39:54 1.414525 0.842909 BFGS: 351 09:39:54 1.389175 0.832204 BFGS: 352 09:39:54 1.364125 0.821562 BFGS: 353 09:39:54 1.339372 0.810982 BFGS: 354 09:39:54 1.314915 0.800464 BFGS: 355 09:39:54 1.290752 0.790006 BFGS: 356 09:39:54 1.266881 0.779608 BFGS: 357 09:39:54 1.243299 0.769270 BFGS: 358 09:39:54 1.220005 0.758990 BFGS: 359 09:39:54 1.196997 0.748767 BFGS: 360 09:39:54 1.174273 0.738602 BFGS: 361 09:39:54 1.151831 0.728493 BFGS: 362 09:39:54 1.129670 0.718439 BFGS: 363 09:39:54 1.107786 0.708441 BFGS: 364 09:39:54 1.086179 0.698497 BFGS: 365 09:39:54 1.064847 0.688607 BFGS: 366 09:39:54 1.043788 0.678770 BFGS: 367 09:39:54 1.023000 0.668986 BFGS: 368 09:39:54 1.002481 0.659254 BFGS: 369 09:39:54 0.982230 0.649573 BFGS: 370 09:39:54 0.962245 0.639943 BFGS: 371 09:39:54 0.942524 0.630363 BFGS: 372 09:39:54 0.923066 0.620833 BFGS: 373 09:39:54 0.903868 0.611352 BFGS: 374 09:39:54 0.884930 0.601920 BFGS: 375 09:39:54 0.866249 0.592536 BFGS: 376 09:39:54 0.847825 0.583200 BFGS: 377 09:39:54 0.829654 0.573911 BFGS: 378 09:39:54 0.811737 0.564668 BFGS: 379 09:39:54 0.794070 0.555472 BFGS: 380 09:39:54 0.776654 0.546321 BFGS: 381 09:39:54 0.759485 0.537216 BFGS: 382 09:39:54 0.742563 0.528155 BFGS: 383 09:39:54 0.725886 0.519139 BFGS: 384 09:39:54 0.709453 0.510167 BFGS: 385 09:39:54 0.693262 0.501238 BFGS: 386 09:39:54 0.677311 0.492353 BFGS: 387 09:39:54 0.661600 0.483510 BFGS: 388 09:39:54 0.646126 0.474709 BFGS: 389 09:39:54 0.630888 0.465951 BFGS: 390 09:39:54 0.615885 0.457234 BFGS: 391 09:39:54 0.601116 0.448557 BFGS: 392 09:39:54 0.586579 0.439922 BFGS: 393 09:39:54 0.572272 0.431327 BFGS: 394 09:39:54 0.558194 0.423786 BFGS: 395 09:39:54 0.544345 0.417618 BFGS: 396 09:39:54 0.530722 0.411487 BFGS: 397 09:39:54 0.517324 0.405394 BFGS: 398 09:39:54 0.504150 0.399337 BFGS: 399 09:39:54 0.491198 0.393317 BFGS: 400 09:39:54 0.478468 0.387334 BFGS: 401 09:39:54 0.465958 0.381386 BFGS: 402 09:39:54 0.453666 0.375476 BFGS: 403 09:39:54 0.441591 0.369601 BFGS: 404 09:39:54 0.429733 0.363763 BFGS: 405 09:39:54 0.418089 0.357960 BFGS: 406 09:39:54 0.406659 0.352194 BFGS: 407 09:39:54 0.395441 0.346464 BFGS: 408 09:39:54 0.384434 0.340769 BFGS: 409 09:39:54 0.373637 0.335111 BFGS: 410 09:39:54 0.363048 0.329489 BFGS: 411 09:39:54 0.352667 0.323902 BFGS: 412 09:39:54 0.342492 0.318352 BFGS: 413 09:39:54 0.332521 0.312838 BFGS: 414 09:39:54 0.322755 0.307360 BFGS: 415 09:39:54 0.313191 0.301919 BFGS: 416 09:39:54 0.303828 0.296514 BFGS: 417 09:39:54 0.294666 0.291146 BFGS: 418 09:39:54 0.285702 0.285815 BFGS: 419 09:39:54 0.276936 0.280521 BFGS: 420 09:39:54 0.268367 0.275265 BFGS: 421 09:39:54 0.259993 0.270047 BFGS: 422 09:39:54 0.251814 0.264867 BFGS: 423 09:39:54 0.243828 0.259726 BFGS: 424 09:39:54 0.236034 0.254623 BFGS: 425 09:39:54 0.228430 0.249561 BFGS: 426 09:39:54 0.221017 0.244538 BFGS: 427 09:39:54 0.213792 0.239557 BFGS: 428 09:39:54 0.206754 0.234617 BFGS: 429 09:39:54 0.199903 0.229719 BFGS: 430 09:39:54 0.193237 0.224864 BFGS: 431 09:39:54 0.186756 0.220053 BFGS: 432 09:39:54 0.180457 0.215286 BFGS: 433 09:39:54 0.174340 0.210566 BFGS: 434 09:39:54 0.168403 0.205893 BFGS: 435 09:39:54 0.162646 0.201268 BFGS: 436 09:39:54 0.157068 0.196692 BFGS: 437 09:39:54 0.151667 0.192168 BFGS: 438 09:39:54 0.146442 0.187696 BFGS: 439 09:39:54 0.141392 0.183279 BFGS: 440 09:39:54 0.136516 0.178918 BFGS: 441 09:39:54 0.131812 0.174616 BFGS: 442 09:39:54 0.127281 0.170374 BFGS: 443 09:39:54 0.122919 0.166196 BFGS: 444 09:39:54 0.118727 0.162083 BFGS: 445 09:39:54 0.114703 0.158039 BFGS: 446 09:39:54 0.110845 0.154066 BFGS: 447 09:39:54 0.107153 0.150169 BFGS: 448 09:39:54 0.103626 0.146349 BFGS: 449 09:39:54 0.100261 0.142613 BFGS: 450 09:39:54 0.097059 0.138963 BFGS: 451 09:39:54 0.093986 0.136062 BFGS: 452 09:39:54 0.090970 0.133412 BFGS: 453 09:39:54 0.088006 0.130772 BFGS: 454 09:39:54 0.085094 0.128143 BFGS: 455 09:39:55 0.082234 0.125524 BFGS: 456 09:39:55 0.079427 0.122916 BFGS: 457 09:39:55 0.076671 0.120318 BFGS: 458 09:39:55 0.073968 0.117730 BFGS: 459 09:39:55 0.071316 0.115153 BFGS: 460 09:39:55 0.068716 0.112586 BFGS: 461 09:39:55 0.066167 0.110028 BFGS: 462 09:39:55 0.063669 0.107481 BFGS: 463 09:39:55 0.061223 0.104944 BFGS: 464 09:39:55 0.058828 0.102417 BFGS: 465 09:39:55 0.056484 0.099900 BFGS: 466 09:39:55 0.054191 0.097393 BFGS: 467 09:39:55 0.051949 0.094896 BFGS: 468 09:39:55 0.049758 0.092409 BFGS: 469 09:39:55 0.047617 0.089931 BFGS: 470 09:39:55 0.045526 0.087463 BFGS: 471 09:39:55 0.043486 0.085005 BFGS: 472 09:39:55 0.041497 0.082556 BFGS: 473 09:39:55 0.039557 0.080118 BFGS: 474 09:39:55 0.037667 0.077688 BFGS: 475 09:39:55 0.035827 0.075269 BFGS: 476 09:39:55 0.034037 0.072859 BFGS: 477 09:39:55 0.032296 0.070458 BFGS: 478 09:39:55 0.030605 0.068067 BFGS: 479 09:39:55 0.028964 0.065686 BFGS: 480 09:39:55 0.027371 0.063314 BFGS: 481 09:39:55 0.025828 0.060951 BFGS: 482 09:39:55 0.024334 0.058598 BFGS: 483 09:39:55 0.022888 0.056255 BFGS: 484 09:39:55 0.021491 0.053921 BFGS: 485 09:39:55 0.020143 0.051596 BFGS: 486 09:39:55 0.018844 0.049281 BFGS: 487 09:39:55 0.017592 0.046981 BFGS: 488 09:39:55 0.016389 0.045747 BFGS: 489 09:39:55 0.015234 0.044518 BFGS: 490 09:39:55 0.014127 0.043291 BFGS: 491 09:39:55 0.013068 0.042068 BFGS: 492 09:39:55 0.012056 0.040848 BFGS: 493 09:39:55 0.011092 0.039631 BFGS: 494 09:39:55 0.010176 0.038418 BFGS: 495 09:39:55 0.009306 0.037207 BFGS: 496 09:39:55 0.008484 0.035999 BFGS: 497 09:39:55 0.007708 0.034793 BFGS: 498 09:39:55 0.006979 0.033591 BFGS: 499 09:39:55 0.006297 0.032390 BFGS: 500 09:39:55 0.005661 0.031192 BFGS: 501 09:39:55 0.005071 0.029996 BFGS: 502 09:39:55 0.004527 0.028802 BFGS: 503 09:39:55 0.004030 0.027610 BFGS: 504 09:39:55 0.003577 0.026419 BFGS: 505 09:39:55 0.003170 0.025229 BFGS: 506 09:39:55 0.002808 0.024040 BFGS: 507 09:39:55 0.002491 0.022851 BFGS: 508 09:39:55 0.002218 0.021661 BFGS: 509 09:39:55 0.001989 0.020471 BFGS: 510 09:39:55 0.001803 0.019278 BFGS: 511 09:39:55 0.001660 0.018080 BFGS: 512 09:39:55 0.001559 0.016875 BFGS: 513 09:39:55 0.001497 0.015657 BFGS: 514 09:39:55 0.001470 0.014496 BFGS: 515 09:39:55 0.001457 0.014267 BFGS: 516 09:39:55 0.001378 0.013865 BFGS: 517 09:39:55 0.001301 0.013463 BFGS: 518 09:39:55 0.001226 0.013061 BFGS: 519 09:39:55 0.001154 0.012659 BFGS: 520 09:39:55 0.001083 0.012258 BFGS: 521 09:39:55 0.001015 0.011858 BFGS: 522 09:39:55 0.000949 0.011458 BFGS: 523 09:39:55 0.000886 0.011058 BFGS: 524 09:39:55 0.000824 0.010659 BFGS: 525 09:39:55 0.000765 0.010260 BFGS: 526 09:39:55 0.000707 0.009862 BFGS: 527 09:39:55 0.000652 0.009465 BFGS: 528 09:39:55 0.000600 0.009068 BFGS: 529 09:39:55 0.000549 0.008672 BFGS: 530 09:39:55 0.000501 0.008276 BFGS: 531 09:39:55 0.000455 0.007881 BFGS: 532 09:39:55 0.000411 0.007487 BFGS: 533 09:39:55 0.000370 0.007094 BFGS: 534 09:39:55 0.000330 0.006701 BFGS: 535 09:39:55 0.000293 0.006309 BFGS: 536 09:39:55 0.000258 0.005918 BFGS: 537 09:39:55 0.000226 0.005527 BFGS: 538 09:39:55 0.000195 0.005138 BFGS: 539 09:39:55 0.000167 0.004749 BFGS: 540 09:39:55 0.000141 0.004361 BFGS: 541 09:39:55 0.000117 0.003974 BFGS: 542 09:39:55 0.000096 0.003588 BFGS: 543 09:39:55 0.000076 0.003202 BFGS: 544 09:39:55 0.000059 0.002818 BFGS: 545 09:39:55 0.000044 0.002435 BFGS: 546 09:39:55 0.000032 0.002052 BFGS: 547 09:39:55 0.000021 0.001671 BFGS: 548 09:39:55 0.000013 0.001291 BFGS: 549 09:39:55 0.000006 0.000912 BFGS: 550 09:39:55 0.000002 0.000533 BFGS: 551 09:39:55 0.000000 0.000156 BFGS: 552 09:39:55 0.000000 0.000001 BFGS: 553 09:39:55 0.000000 0.000000 Minimization converged after 553 steps. Maximum force component: 2.44242450362309e-10 eV/Angstrom Maximum stress component: 2.831194076592822e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 2.72223294e-01 2.50000000e-01] [4.08720480e-34 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([[16.80571466358278, -2.1185874307702658e-34, 0.0], [-5.4115495931735604e-36, 12.473257301739332, 0.0], [0.0, 0.0, 18.081065515874762]]) forces = [[ 1.03573213e-31 2.66066649e-11 0.00000000e+00] [-5.17866066e-32 -2.66066649e-11 0.00000000e+00] [ 1.03573213e-31 2.66066649e-11 0.00000000e+00] [-5.17866066e-32 -2.66066649e-11 0.00000000e+00] [ 2.44242450e-10 -1.33033324e-11 0.00000000e+00] [-2.44242450e-10 1.33033324e-11 0.00000000e+00] [-2.44242450e-10 -1.33033324e-11 0.00000000e+00] [ 2.44242450e-10 1.33033324e-11 0.00000000e+00] [ 2.44242450e-10 -1.33033324e-11 0.00000000e+00] [-2.44242450e-10 1.33033324e-11 0.00000000e+00] [-2.44242450e-10 -1.33033324e-11 0.00000000e+00] [ 2.44242450e-10 1.33033324e-11 0.00000000e+00]] stress = [-2.83119408e-12 -8.39939937e-15 0.00000000e+00 0.00000000e+00 0.00000000e+00 -4.59381629e-37] energy per atom = 5.551115123125783e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0