element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 15:14:18 -25.777932 9.7037 BFGS: 1 15:14:18 -28.831671 2.6681 BFGS: 2 15:14:18 -29.522494 2.6006 BFGS: 3 15:14:18 -27.913597 8.4356 BFGS: 4 15:14:18 -30.045807 1.1986 BFGS: 5 15:14:18 -30.191727 0.9296 BFGS: 6 15:14:18 -30.471648 1.6435 BFGS: 7 15:14:18 -30.725400 2.0217 BFGS: 8 15:14:18 -30.974139 2.0278 BFGS: 9 15:14:19 -31.208731 1.8457 BFGS: 10 15:14:19 -31.421654 1.5725 BFGS: 11 15:14:19 -31.610039 1.2614 BFGS: 12 15:14:19 -31.774249 1.0197 BFGS: 13 15:14:19 -31.916330 0.9175 BFGS: 14 15:14:19 -32.039182 0.8233 BFGS: 15 15:14:19 -32.146071 0.7395 BFGS: 16 15:14:19 -32.240246 0.6735 BFGS: 17 15:14:19 -32.324633 0.6245 BFGS: 18 15:14:19 -32.401575 0.5848 BFGS: 19 15:14:19 -32.472906 0.5532 BFGS: 20 15:14:19 -32.539941 0.5577 BFGS: 21 15:14:19 -32.603562 0.5933 BFGS: 22 15:14:19 -32.664337 0.6088 BFGS: 23 15:14:19 -32.722624 0.6094 BFGS: 24 15:14:19 -32.778660 0.5994 BFGS: 25 15:14:19 -32.832615 0.5825 BFGS: 26 15:14:19 -32.884631 0.5619 BFGS: 27 15:14:19 -32.934842 0.5398 BFGS: 28 15:14:19 -32.983378 0.5175 BFGS: 29 15:14:19 -33.030365 0.4961 BFGS: 30 15:14:19 -33.075922 0.4760 BFGS: 31 15:14:19 -33.120159 0.4573 BFGS: 32 15:14:19 -33.163171 0.4401 BFGS: 33 15:14:19 -33.205021 0.4242 BFGS: 34 15:14:19 -33.245788 0.4159 BFGS: 35 15:14:19 -33.285537 0.4096 BFGS: 36 15:14:19 -33.324326 0.4033 BFGS: 37 15:14:19 -33.362206 0.3969 BFGS: 38 15:14:19 -33.399220 0.3918 BFGS: 39 15:14:19 -33.435406 0.3879 BFGS: 40 15:14:19 -33.470797 0.3839 BFGS: 41 15:14:19 -33.505423 0.3800 BFGS: 42 15:14:19 -33.539311 0.3760 BFGS: 43 15:14:19 -33.572483 0.3722 BFGS: 44 15:14:19 -33.604960 0.3683 BFGS: 45 15:14:19 -33.636762 0.3645 BFGS: 46 15:14:19 -33.667906 0.3608 BFGS: 47 15:14:19 -33.698407 0.3572 BFGS: 48 15:14:19 -33.728281 0.3536 BFGS: 49 15:14:19 -33.757541 0.3502 BFGS: 50 15:14:19 -33.786200 0.3468 BFGS: 51 15:14:19 -33.814271 0.3434 BFGS: 52 15:14:20 -33.841765 0.3402 BFGS: 53 15:14:20 -33.868694 0.3371 BFGS: 54 15:14:20 -33.895069 0.3340 BFGS: 55 15:14:20 -33.920900 0.3311 BFGS: 56 15:14:20 -33.946198 0.3282 BFGS: 57 15:14:20 -33.970974 0.3254 BFGS: 58 15:14:20 -33.995237 0.3227 BFGS: 59 15:14:20 -34.018999 0.3201 BFGS: 60 15:14:20 -34.042269 0.3175 BFGS: 61 15:14:20 -34.065057 0.3150 BFGS: 62 15:14:20 -34.087374 0.3126 BFGS: 63 15:14:20 -34.109229 0.3103 BFGS: 64 15:14:20 -34.130634 0.3080 BFGS: 65 15:14:20 -34.151597 0.3058 BFGS: 66 15:14:20 -34.172128 0.3036 BFGS: 67 15:14:20 -34.192239 0.3015 BFGS: 68 15:14:20 -34.211938 0.2995 BFGS: 69 15:14:21 -34.231237 0.2975 BFGS: 70 15:14:21 -34.250144 0.2955 BFGS: 71 15:14:21 -34.268669 0.2936 BFGS: 72 15:14:21 -34.286822 0.2917 BFGS: 73 15:14:21 -34.304614 0.2898 BFGS: 74 15:14:21 -34.322053 0.2880 BFGS: 75 15:14:21 -34.339148 0.2862 BFGS: 76 15:14:21 -34.355909 0.2844 BFGS: 77 15:14:21 -34.372345 0.2826 BFGS: 78 15:14:21 -34.388466 0.2809 BFGS: 79 15:14:21 -34.404275 0.2791 BFGS: 80 15:14:21 -34.419796 0.2776 BFGS: 81 15:14:21 -34.435003 0.2752 BFGS: 82 15:14:21 -34.449982 0.2750 BFGS: 83 15:14:21 -34.464551 0.2695 BFGS: 84 15:14:21 -34.479157 0.2766 BFGS: 85 15:14:21 -34.492910 0.2602 BFGS: 86 15:14:22 -34.507019 0.2687 BFGS: 87 15:14:22 -34.520488 0.2615 BFGS: 88 15:14:22 -34.533888 0.2614 BFGS: 89 15:14:22 -34.546985 0.2582 BFGS: 90 15:14:22 -34.559892 0.2566 BFGS: 91 15:14:22 -34.572567 0.2542 BFGS: 92 15:14:22 -34.585039 0.2523 BFGS: 93 15:14:22 -34.597301 0.2500 BFGS: 94 15:14:22 -34.609368 0.2480 BFGS: 95 15:14:23 -34.621237 0.2458 BFGS: 96 15:14:23 -34.632920 0.2439 BFGS: 97 15:14:23 -34.644416 0.2417 BFGS: 98 15:14:23 -34.655736 0.2397 BFGS: 99 15:14:23 -34.666877 0.2376 BFGS: 100 15:14:23 -34.677851 0.2356 BFGS: 101 15:14:23 -34.688655 0.2335 BFGS: 102 15:14:23 -34.699299 0.2315 BFGS: 103 15:14:23 -34.709780 0.2293 BFGS: 104 15:14:23 -34.720110 0.2274 BFGS: 105 15:14:23 -34.730283 0.2252 BFGS: 106 15:14:23 -34.740311 0.2232 BFGS: 107 15:14:23 -34.750187 0.2209 BFGS: 108 15:14:23 -34.759927 0.2191 BFGS: 109 15:14:23 -34.769518 0.2166 BFGS: 110 15:14:23 -34.778982 0.2150 BFGS: 111 15:14:23 -34.788295 0.2122 BFGS: 112 15:14:23 -34.797496 0.2110 BFGS: 113 15:14:23 -34.806536 0.2076 BFGS: 114 15:14:23 -34.815489 0.2073 BFGS: 115 15:14:23 -34.824253 0.2024 BFGS: 116 15:14:23 -34.832979 0.2040 BFGS: 117 15:14:23 -34.841459 0.1967 BFGS: 118 15:14:23 -34.849958 0.2001 BFGS: 119 15:14:23 -34.858186 0.1923 BFGS: 120 15:14:24 -34.866421 0.1941 BFGS: 121 15:14:24 -34.874442 0.1886 BFGS: 122 15:14:24 -34.882416 0.1883 BFGS: 123 15:14:24 -34.890228 0.1843 BFGS: 124 15:14:24 -34.897965 0.1829 BFGS: 125 15:14:24 -34.905564 0.1797 BFGS: 126 15:14:24 -34.913075 0.1778 BFGS: 127 15:14:24 -34.920462 0.1749 BFGS: 128 15:14:24 -34.927757 0.1729 BFGS: 129 15:14:24 -34.934935 0.1701 BFGS: 130 15:14:24 -34.942019 0.1679 BFGS: 131 15:14:24 -34.948990 0.1653 BFGS: 132 15:14:24 -34.955869 0.1631 BFGS: 133 15:14:24 -34.962638 0.1604 BFGS: 134 15:14:24 -34.969316 0.1583 BFGS: 135 15:14:24 -34.975886 0.1556 BFGS: 136 15:14:24 -34.982367 0.1535 BFGS: 137 15:14:24 -34.988742 0.1508 BFGS: 138 15:14:24 -34.995031 0.1488 BFGS: 139 15:14:24 -35.001213 0.1460 BFGS: 140 15:14:24 -35.007313 0.1441 BFGS: 141 15:14:24 -35.013304 0.1412 BFGS: 142 15:14:24 -35.019221 0.1395 BFGS: 143 15:14:25 -35.025023 0.1364 BFGS: 144 15:14:25 -35.030761 0.1351 BFGS: 145 15:14:25 -35.036374 0.1314 BFGS: 146 15:14:25 -35.041941 0.1309 BFGS: 147 15:14:25 -35.047361 0.1262 BFGS: 148 15:14:25 -35.052764 0.1268 BFGS: 149 15:14:25 -35.057990 0.1209 BFGS: 150 15:14:25 -35.063226 0.1223 BFGS: 151 15:14:25 -35.068275 0.1163 BFGS: 152 15:14:25 -35.073327 0.1170 BFGS: 153 15:14:25 -35.078219 0.1121 BFGS: 154 15:14:25 -35.083085 0.1116 BFGS: 155 15:14:25 -35.087824 0.1077 BFGS: 156 15:14:25 -35.092513 0.1064 BFGS: 157 15:14:25 -35.097096 0.1031 BFGS: 158 15:14:25 -35.101617 0.1015 BFGS: 159 15:14:25 -35.106044 0.0986 BFGS: 160 15:14:25 -35.110402 0.0968 BFGS: 161 15:14:25 -35.114674 0.0941 BFGS: 162 15:14:25 -35.118874 0.0923 BFGS: 163 15:14:25 -35.122992 0.0896 BFGS: 164 15:14:26 -35.127037 0.0878 BFGS: 165 15:14:26 -35.131003 0.0852 BFGS: 166 15:14:26 -35.134897 0.0835 BFGS: 167 15:14:26 -35.138713 0.0809 BFGS: 168 15:14:26 -35.142459 0.0793 BFGS: 169 15:14:26 -35.146127 0.0767 BFGS: 170 15:14:26 -35.149727 0.0753 BFGS: 171 15:14:26 -35.153249 0.0725 BFGS: 172 15:14:26 -35.156708 0.0713 BFGS: 173 15:14:26 -35.160084 0.0683 BFGS: 174 15:14:26 -35.163405 0.0674 BFGS: 175 15:14:26 -35.166638 0.0643 BFGS: 176 15:14:26 -35.169825 0.0636 BFGS: 177 15:14:26 -35.172915 0.0605 BFGS: 178 15:14:26 -35.175973 0.0600 BFGS: 179 15:14:26 -35.178921 0.0582 BFGS: 180 15:14:26 -35.181853 0.0576 BFGS: 181 15:14:26 -35.184660 0.0560 BFGS: 182 15:14:26 -35.187467 0.0555 BFGS: 183 15:14:26 -35.190141 0.0538 BFGS: 184 15:14:27 -35.192817 0.0532 BFGS: 185 15:14:27 -35.195372 0.0515 BFGS: 186 15:14:27 -35.197914 0.0507 BFGS: 187 15:14:27 -35.200357 0.0493 BFGS: 188 15:14:27 -35.202771 0.0483 BFGS: 189 15:14:27 -35.205102 0.0471 BFGS: 190 15:14:27 -35.207396 0.0461 BFGS: 191 15:14:27 -35.209618 0.0449 BFGS: 192 15:14:27 -35.211797 0.0439 BFGS: 193 15:14:27 -35.213910 0.0428 BFGS: 194 15:14:27 -35.215981 0.0418 BFGS: 195 15:14:27 -35.217990 0.0406 BFGS: 196 15:14:27 -35.219956 0.0397 BFGS: 197 15:14:27 -35.221864 0.0386 BFGS: 198 15:14:27 -35.223733 0.0377 BFGS: 199 15:14:27 -35.225544 0.0370 BFGS: 200 15:14:27 -35.227322 0.0359 BFGS: 201 15:14:27 -35.229039 0.0364 BFGS: 202 15:14:27 -35.230736 0.0343 BFGS: 203 15:14:27 -35.232357 0.0365 BFGS: 204 15:14:27 -35.233988 0.0335 BFGS: 205 15:14:27 -35.235509 0.0382 BFGS: 206 15:14:27 -35.237077 0.0327 BFGS: 207 15:14:27 -35.238519 0.0384 BFGS: 208 15:14:28 -35.240007 0.0336 BFGS: 209 15:14:28 -35.241411 0.0373 BFGS: 210 15:14:28 -35.242841 0.0341 BFGS: 211 15:14:28 -35.244226 0.0371 BFGS: 212 15:14:28 -35.245633 0.0341 BFGS: 213 15:14:28 -35.247021 0.0367 BFGS: 214 15:14:28 -35.248448 0.0338 BFGS: 215 15:14:28 -35.249879 0.0359 BFGS: 216 15:14:28 -35.251387 0.0340 BFGS: 217 15:14:28 -35.252930 0.0353 BFGS: 218 15:14:28 -35.254641 0.0357 BFGS: 219 15:14:28 -35.256420 0.0385 BFGS: 220 15:14:28 -35.258663 0.0429 BFGS: 221 15:14:28 -35.260907 0.0678 BFGS: 222 15:14:28 -35.264447 0.0709 BFGS: 223 15:14:28 -35.267313 0.1209 BFGS: 224 15:14:28 -35.269929 0.0725 BFGS: 225 15:14:28 -35.272045 0.0845 BFGS: 226 15:14:28 -35.273905 0.0458 BFGS: 227 15:14:28 -35.275495 0.0458 BFGS: 228 15:14:28 -35.277001 0.0439 BFGS: 229 15:14:28 -35.278376 0.0398 BFGS: 230 15:14:28 -35.279697 0.0440 BFGS: 231 15:14:28 -35.280947 0.0398 BFGS: 232 15:14:28 -35.282174 0.0477 BFGS: 233 15:14:28 -35.283358 0.0465 BFGS: 234 15:14:29 -35.284529 0.0532 BFGS: 235 15:14:29 -35.285670 0.0526 BFGS: 236 15:14:29 -35.286804 0.0571 BFGS: 237 15:14:29 -35.287915 0.0566 BFGS: 238 15:14:29 -35.289021 0.0596 BFGS: 239 15:14:29 -35.290109 0.0589 BFGS: 240 15:14:29 -35.291192 0.0607 BFGS: 241 15:14:29 -35.292260 0.0597 BFGS: 242 15:14:29 -35.293323 0.0607 BFGS: 243 15:14:29 -35.294372 0.0592 BFGS: 244 15:14:29 -35.295415 0.0594 BFGS: 245 15:14:29 -35.296444 0.0575 BFGS: 246 15:14:29 -35.297467 0.0572 BFGS: 247 15:14:29 -35.298474 0.0548 BFGS: 248 15:14:29 -35.299474 0.0539 BFGS: 249 15:14:29 -35.300457 0.0512 BFGS: 250 15:14:30 -35.301432 0.0499 BFGS: 251 15:14:30 -35.302388 0.0470 BFGS: 252 15:14:30 -35.303334 0.0454 BFGS: 253 15:14:30 -35.304258 0.0425 BFGS: 254 15:14:30 -35.305171 0.0408 BFGS: 255 15:14:30 -35.306059 0.0382 BFGS: 256 15:14:30 -35.306933 0.0367 BFGS: 257 15:14:30 -35.307779 0.0350 BFGS: 258 15:14:30 -35.308609 0.0362 BFGS: 259 15:14:30 -35.309408 0.0403 BFGS: 260 15:14:30 -35.310186 0.0435 BFGS: 261 15:14:30 -35.310932 0.0475 BFGS: 262 15:14:30 -35.311653 0.0504 BFGS: 263 15:14:30 -35.312339 0.0540 BFGS: 264 15:14:30 -35.312997 0.0564 BFGS: 265 15:14:30 -35.313617 0.0593 BFGS: 266 15:14:30 -35.314206 0.0609 BFGS: 267 15:14:30 -35.314756 0.0628 BFGS: 268 15:14:30 -35.315272 0.0631 BFGS: 269 15:14:30 -35.315750 0.0634 BFGS: 270 15:14:30 -35.316197 0.0620 BFGS: 271 15:14:30 -35.316608 0.0608 BFGS: 272 15:14:30 -35.316994 0.0602 BFGS: 273 15:14:30 -35.317355 0.0592 BFGS: 274 15:14:31 -35.317705 0.0560 BFGS: 275 15:14:31 -35.318051 0.0531 BFGS: 276 15:14:31 -35.318409 0.0525 BFGS: 277 15:14:31 -35.318788 0.0533 BFGS: 278 15:14:31 -35.319205 0.0511 BFGS: 279 15:14:31 -35.319664 0.0502 BFGS: 280 15:14:31 -35.320181 0.0470 BFGS: 281 15:14:31 -35.320753 0.0449 BFGS: 282 15:14:31 -35.321391 0.0415 BFGS: 283 15:14:31 -35.322092 0.0497 BFGS: 284 15:14:31 -35.322865 0.0586 BFGS: 285 15:14:31 -35.323703 0.0671 BFGS: 286 15:14:31 -35.324618 0.0763 BFGS: 287 15:14:31 -35.325600 0.0849 BFGS: 288 15:14:31 -35.326663 0.0945 BFGS: 289 15:14:31 -35.327796 0.1034 BFGS: 290 15:14:31 -35.329017 0.1137 BFGS: 291 15:14:31 -35.330307 0.1230 BFGS: 292 15:14:31 -35.331701 0.1346 BFGS: 293 15:14:32 -35.333161 0.1475 BFGS: 294 15:14:32 -35.334759 0.1652 BFGS: 295 15:14:32 -35.336405 0.1796 BFGS: 296 15:14:32 -35.338291 0.2038 BFGS: 297 15:14:32 -35.340121 0.2150 BFGS: 298 15:14:32 -35.342604 0.2624 BFGS: 299 15:14:32 -35.344453 0.2507 BFGS: 300 15:14:32 -35.348066 0.3818 BFGS: 301 15:14:32 -35.349971 0.3277 BFGS: 302 15:14:32 -35.353554 0.3497 BFGS: 303 15:14:32 -35.357243 0.3697 BFGS: 304 15:14:32 -35.359998 0.3560 BFGS: 305 15:14:32 -35.362532 0.3390 BFGS: 306 15:14:32 -35.364901 0.3176 BFGS: 307 15:14:32 -35.367134 0.2934 BFGS: 308 15:14:32 -35.369224 0.2679 BFGS: 309 15:14:32 -35.371179 0.2417 BFGS: 310 15:14:32 -35.373001 0.2156 BFGS: 311 15:14:32 -35.374693 0.1897 BFGS: 312 15:14:32 -35.376259 0.1646 BFGS: 313 15:14:32 -35.377702 0.1405 BFGS: 314 15:14:32 -35.379023 0.1175 BFGS: 315 15:14:33 -35.380225 0.0957 BFGS: 316 15:14:33 -35.381309 0.0755 BFGS: 317 15:14:33 -35.382277 0.0567 BFGS: 318 15:14:33 -35.383129 0.0432 BFGS: 319 15:14:33 -35.383869 0.0328 BFGS: 320 15:14:33 -35.384496 0.0245 BFGS: 321 15:14:33 -35.385015 0.0189 BFGS: 322 15:14:33 -35.385427 0.0166 BFGS: 323 15:14:33 -35.385738 0.0233 BFGS: 324 15:14:33 -35.385955 0.0247 BFGS: 325 15:14:33 -35.386090 0.0326 BFGS: 326 15:14:33 -35.386164 0.0228 BFGS: 327 15:14:33 -35.386253 0.0249 BFGS: 328 15:14:33 -35.386473 0.0275 BFGS: 329 15:14:33 -35.387266 0.0514 BFGS: 330 15:14:33 -35.388509 0.0846 BFGS: 331 15:14:33 -35.390440 0.1489 BFGS: 332 15:14:33 -35.392085 0.2087 BFGS: 333 15:14:33 -35.393196 0.1798 BFGS: 334 15:14:33 -35.394508 0.1587 BFGS: 335 15:14:33 -35.395777 0.1392 BFGS: 336 15:14:33 -35.397056 0.1331 BFGS: 337 15:14:33 -35.398330 0.0961 BFGS: 338 15:14:33 -35.399107 0.1992 BFGS: 339 15:14:33 -35.399398 0.0686 BFGS: 340 15:14:33 -35.399841 0.1087 BFGS: 341 15:14:33 -35.399984 0.0988 BFGS: 342 15:14:33 -35.400232 0.1207 BFGS: 343 15:14:33 -35.400529 0.0903 BFGS: 344 15:14:33 -35.400862 0.1155 BFGS: 345 15:14:33 -35.401370 0.0545 BFGS: 346 15:14:33 -35.401807 0.0972 BFGS: 347 15:14:33 -35.402375 0.0427 BFGS: 348 15:14:33 -35.402794 0.0523 BFGS: 349 15:14:33 -35.403222 0.0355 BFGS: 350 15:14:33 -35.403424 0.0251 BFGS: 351 15:14:33 -35.403688 0.0244 BFGS: 352 15:14:33 -35.404032 0.0488 BFGS: 353 15:14:33 -35.404640 0.0250 BFGS: 354 15:14:33 -35.405245 0.0685 BFGS: 355 15:14:33 -35.405374 0.0302 BFGS: 356 15:14:33 -35.405552 0.0527 BFGS: 357 15:14:33 -35.405623 0.0495 BFGS: 358 15:14:33 -35.405786 0.0671 BFGS: 359 15:14:33 -35.405903 0.0344 BFGS: 360 15:14:33 -35.405978 0.0205 BFGS: 361 15:14:33 -35.406068 0.0261 BFGS: 362 15:14:33 -35.406106 0.0222 BFGS: 363 15:14:33 -35.406330 0.0371 BFGS: 364 15:14:33 -35.406606 0.0454 BFGS: 365 15:14:33 -35.407028 0.0532 BFGS: 366 15:14:33 -35.407395 0.0219 BFGS: 367 15:14:33 -35.407609 0.1523 BFGS: 368 15:14:33 -35.407859 0.0565 BFGS: 369 15:14:33 -35.408158 0.0823 BFGS: 370 15:14:33 -35.408633 0.0726 BFGS: 371 15:14:33 -35.409128 0.0391 BFGS: 372 15:14:33 -35.409570 0.0877 BFGS: 373 15:14:34 -35.410225 0.0863 BFGS: 374 15:14:34 -35.411061 0.0593 BFGS: 375 15:14:34 -35.411371 0.1299 BFGS: 376 15:14:34 -35.411824 0.0685 BFGS: 377 15:14:34 -35.411914 0.0299 BFGS: 378 15:14:34 -35.412029 0.0100 BFGS: 379 15:14:34 -35.412054 0.0270 BFGS: 380 15:14:34 -35.412064 0.0130 BFGS: 381 15:14:34 -35.412069 0.0105 BFGS: 382 15:14:34 -35.412077 0.0126 BFGS: 383 15:14:34 -35.412101 0.0193 BFGS: 384 15:14:34 -35.412155 0.0289 BFGS: 385 15:14:34 -35.412291 0.0404 BFGS: 386 15:14:34 -35.412609 0.0461 BFGS: 387 15:14:34 -35.413119 0.0424 BFGS: 388 15:14:34 -35.413694 0.0324 BFGS: 389 15:14:34 -35.414297 0.0195 BFGS: 390 15:14:34 -35.414921 0.0279 BFGS: 391 15:14:34 -35.415486 0.0318 BFGS: 392 15:14:34 -35.416109 0.1052 BFGS: 393 15:14:34 -35.416632 0.1100 BFGS: 394 15:14:34 -35.417181 0.1188 BFGS: 395 15:14:34 -35.417784 0.1251 BFGS: 396 15:14:34 -35.418417 0.1333 BFGS: 397 15:14:34 -35.419073 0.1392 BFGS: 398 15:14:34 -35.419740 0.1471 BFGS: 399 15:14:34 -35.420394 0.1506 BFGS: 400 15:14:34 -35.421024 0.1596 BFGS: 401 15:14:34 -35.421563 0.1505 BFGS: 402 15:14:34 -35.422005 0.1921 BFGS: 403 15:14:34 -35.422240 0.0903 BFGS: 404 15:14:34 -35.422577 0.1338 BFGS: 405 15:14:34 -35.423212 0.1658 BFGS: 406 15:14:34 -35.423849 0.1730 BFGS: 407 15:14:34 -35.424572 0.1683 BFGS: 408 15:14:34 -35.425393 0.1573 BFGS: 409 15:14:34 -35.426341 0.1376 BFGS: 410 15:14:34 -35.427426 0.1138 BFGS: 411 15:14:34 -35.428516 0.0689 BFGS: 412 15:14:34 -35.428911 0.1176 BFGS: 413 15:14:34 -35.429725 0.0639 BFGS: 414 15:14:34 -35.430019 0.0812 BFGS: 415 15:14:34 -35.430478 0.0320 BFGS: 416 15:14:34 -35.430590 0.1040 BFGS: 417 15:14:34 -35.430880 0.0208 BFGS: 418 15:14:34 -35.430995 0.0350 BFGS: 419 15:14:34 -35.431073 0.0166 BFGS: 420 15:14:34 -35.431124 0.0177 BFGS: 421 15:14:34 -35.431159 0.0298 BFGS: 422 15:14:34 -35.431126 0.0620 BFGS: 423 15:14:34 -35.431200 0.0195 BFGS: 424 15:14:34 -35.431216 0.0158 BFGS: 425 15:14:34 -35.431242 0.0185 BFGS: 426 15:14:34 -35.431257 0.0061 BFGS: 427 15:14:34 -35.431269 0.0059 BFGS: 428 15:14:34 -35.431275 0.0060 BFGS: 429 15:14:35 -35.431277 0.0061 BFGS: 430 15:14:35 -35.431284 0.0069 BFGS: 431 15:14:35 -35.431296 0.0116 BFGS: 432 15:14:35 -35.431325 0.0187 BFGS: 433 15:14:35 -35.431377 0.0240 BFGS: 434 15:14:35 -35.431491 0.0257 BFGS: 435 15:14:35 -35.431755 0.0239 BFGS: 436 15:14:35 -35.432119 0.0198 BFGS: 437 15:14:35 -35.432550 0.0292 BFGS: 438 15:14:35 -35.433059 0.0265 BFGS: 439 15:14:35 -35.433576 0.0450 BFGS: 440 15:14:35 -35.434137 0.0483 BFGS: 441 15:14:35 -35.434700 0.0552 BFGS: 442 15:14:35 -35.435295 0.0598 BFGS: 443 15:14:35 -35.435873 0.0627 BFGS: 444 15:14:35 -35.436504 0.0694 BFGS: 445 15:14:35 -35.437086 0.0683 BFGS: 446 15:14:35 -35.437722 0.0751 BFGS: 447 15:14:35 -35.438334 0.0704 BFGS: 448 15:14:35 -35.438972 0.0891 BFGS: 449 15:14:35 -35.439601 0.0850 BFGS: 450 15:14:35 -35.440228 0.0937 BFGS: 451 15:14:35 -35.440865 0.0947 BFGS: 452 15:14:35 -35.441497 0.0980 BFGS: 453 15:14:35 -35.442139 0.0996 BFGS: 454 15:14:35 -35.442773 0.1009 BFGS: 455 15:14:35 -35.443415 0.1028 BFGS: 456 15:14:35 -35.444045 0.1021 BFGS: 457 15:14:35 -35.444669 0.1057 BFGS: 458 15:14:35 -35.445292 0.1011 BFGS: 459 15:14:36 -35.445890 0.1093 BFGS: 460 15:14:36 -35.446513 0.1017 BFGS: 461 15:14:36 -35.447092 0.1106 BFGS: 462 15:14:36 -35.447696 0.1062 BFGS: 463 15:14:36 -35.448268 0.1107 BFGS: 464 15:14:36 -35.448851 0.1093 BFGS: 465 15:14:36 -35.449415 0.1108 BFGS: 466 15:14:36 -35.449980 0.1106 BFGS: 467 15:14:36 -35.450533 0.1105 BFGS: 468 15:14:36 -35.451083 0.1108 BFGS: 469 15:14:36 -35.451625 0.1096 BFGS: 470 15:14:36 -35.452161 0.1105 BFGS: 471 15:14:36 -35.452692 0.1079 BFGS: 472 15:14:36 -35.453211 0.1107 BFGS: 473 15:14:36 -35.453735 0.1049 BFGS: 474 15:14:36 -35.454234 0.1114 BFGS: 475 15:14:36 -35.454747 0.1044 BFGS: 476 15:14:36 -35.455234 0.1094 BFGS: 477 15:14:36 -35.455731 0.1055 BFGS: 478 15:14:36 -35.456210 0.1077 BFGS: 479 15:14:36 -35.456693 0.1053 BFGS: 480 15:14:36 -35.457162 0.1062 BFGS: 481 15:14:36 -35.457634 0.1043 BFGS: 482 15:14:36 -35.458093 0.1048 BFGS: 483 15:14:36 -35.458556 0.1028 BFGS: 484 15:14:37 -35.459004 0.1032 BFGS: 485 15:14:37 -35.459458 0.1010 BFGS: 486 15:14:37 -35.459897 0.1015 BFGS: 487 15:14:37 -35.460342 0.0986 BFGS: 488 15:14:37 -35.460772 0.1003 BFGS: 489 15:14:37 -35.461208 0.0950 BFGS: 490 15:14:37 -35.461628 0.1009 BFGS: 491 15:14:37 -35.462056 0.0922 BFGS: 492 15:14:37 -35.462469 0.0990 BFGS: 493 15:14:37 -35.462884 0.0947 BFGS: 494 15:14:37 -35.463293 0.0966 BFGS: 495 15:14:37 -35.463700 0.0946 BFGS: 496 15:14:37 -35.464104 0.0950 BFGS: 497 15:14:37 -35.464505 0.0934 BFGS: 498 15:14:37 -35.464903 0.0934 BFGS: 499 15:14:37 -35.465300 0.0913 BFGS: 500 15:14:37 -35.465692 0.0920 BFGS: 501 15:14:37 -35.466085 0.0879 BFGS: 502 15:14:37 -35.466468 0.0922 BFGS: 503 15:14:37 -35.466859 0.0831 BFGS: 504 15:14:37 -35.467233 0.0917 BFGS: 505 15:14:37 -35.467613 0.0854 BFGS: 506 15:14:37 -35.467986 0.0890 BFGS: 507 15:14:37 -35.468360 0.0851 BFGS: 508 15:14:37 -35.468732 0.0870 BFGS: 509 15:14:37 -35.469103 0.0831 BFGS: 510 15:14:37 -35.469472 0.0848 BFGS: 511 15:14:37 -35.469841 0.0798 BFGS: 512 15:14:37 -35.470207 0.0828 BFGS: 513 15:14:37 -35.470576 0.0749 BFGS: 514 15:14:37 -35.470939 0.0819 BFGS: 515 15:14:37 -35.471308 0.0706 BFGS: 516 15:14:37 -35.471665 0.0799 BFGS: 517 15:14:37 -35.472032 0.0710 BFGS: 518 15:14:38 -35.472393 0.0753 BFGS: 519 15:14:38 -35.472767 0.0680 BFGS: 520 15:14:38 -35.473139 0.0702 BFGS: 521 15:14:38 -35.473533 0.0633 BFGS: 522 15:14:38 -35.473924 0.0745 BFGS: 523 15:14:38 -35.474373 0.0640 BFGS: 524 15:14:38 -35.474670 0.0985 BFGS: 525 15:14:38 -35.474935 0.0703 BFGS: 526 15:14:38 -35.475138 0.0675 BFGS: 527 15:14:38 -35.475324 0.0507 BFGS: 528 15:14:38 -35.475475 0.0529 BFGS: 529 15:14:38 -35.475615 0.0355 BFGS: 530 15:14:38 -35.475721 0.0429 BFGS: 531 15:14:38 -35.475820 0.0256 BFGS: 532 15:14:38 -35.475891 0.0327 BFGS: 533 15:14:38 -35.475964 0.0150 BFGS: 534 15:14:38 -35.476024 0.0256 BFGS: 535 15:14:38 -35.476149 0.0240 BFGS: 536 15:14:38 -35.476303 0.0348 BFGS: 537 15:14:38 -35.476408 0.0175 BFGS: 538 15:14:38 -35.476494 0.0230 BFGS: 539 15:14:38 -35.476574 0.0115 BFGS: 540 15:14:39 -35.476647 0.0144 BFGS: 541 15:14:39 -35.476721 0.0110 BFGS: 542 15:14:39 -35.476778 0.0254 BFGS: 543 15:14:39 -35.476879 0.0109 BFGS: 544 15:14:39 -35.476964 0.0097 BFGS: 545 15:14:39 -35.477043 0.0166 BFGS: 546 15:14:39 -35.477114 0.0109 BFGS: 547 15:14:39 -35.477198 0.0100 BFGS: 548 15:14:39 -35.477296 0.0100 BFGS: 549 15:14:39 -35.477420 0.0133 BFGS: 550 15:14:39 -35.477555 0.0180 BFGS: 551 15:14:39 -35.477723 0.0154 BFGS: 552 15:14:39 -35.477930 0.0191 BFGS: 553 15:14:39 -35.478190 0.0122 BFGS: 554 15:14:39 -35.478443 0.0346 BFGS: 555 15:14:39 -35.478780 0.0328 BFGS: 556 15:14:39 -35.479178 0.0323 BFGS: 557 15:14:39 -35.479654 0.0254 BFGS: 558 15:14:39 -35.480093 0.0336 BFGS: 559 15:14:39 -35.480713 0.0186 BFGS: 560 15:14:39 -35.481059 0.0447 BFGS: 561 15:14:39 -35.481439 0.0645 BFGS: 562 15:14:39 -35.481933 0.0803 BFGS: 563 15:14:39 -35.482344 0.0790 BFGS: 564 15:14:39 -35.483009 0.0819 BFGS: 565 15:14:39 -35.483502 0.0699 BFGS: 566 15:14:39 -35.484000 0.0575 BFGS: 567 15:14:39 -35.484404 0.0582 BFGS: 568 15:14:39 -35.484880 0.0353 BFGS: 569 15:14:40 -35.485202 0.0545 BFGS: 570 15:14:40 -35.485589 0.0535 BFGS: 571 15:14:40 -35.485961 0.0539 BFGS: 572 15:14:40 -35.486340 0.0529 BFGS: 573 15:14:40 -35.486711 0.0521 BFGS: 574 15:14:40 -35.487092 0.0505 BFGS: 575 15:14:40 -35.487460 0.0494 BFGS: 576 15:14:40 -35.487847 0.0478 BFGS: 577 15:14:40 -35.488213 0.0466 BFGS: 578 15:14:40 -35.488608 0.0455 BFGS: 579 15:14:40 -35.488978 0.0434 BFGS: 580 15:14:40 -35.489368 0.0445 BFGS: 581 15:14:40 -35.489762 0.0373 BFGS: 582 15:14:40 -35.490109 0.0519 BFGS: 583 15:14:40 -35.490536 0.0397 BFGS: 584 15:14:40 -35.490880 0.0523 BFGS: 585 15:14:40 -35.491276 0.0509 BFGS: 586 15:14:40 -35.491650 0.0547 BFGS: 587 15:14:40 -35.492046 0.0550 BFGS: 588 15:14:40 -35.492435 0.0582 BFGS: 589 15:14:40 -35.492837 0.0607 BFGS: 590 15:14:40 -35.493233 0.0622 BFGS: 591 15:14:40 -35.493640 0.0638 BFGS: 592 15:14:40 -35.494036 0.0629 BFGS: 593 15:14:40 -35.494436 0.0665 BFGS: 594 15:14:40 -35.494842 0.0520 BFGS: 595 15:14:40 -35.495109 0.0947 BFGS: 596 15:14:40 -35.495510 0.0948 BFGS: 597 15:14:40 -35.495882 0.0776 BFGS: 598 15:14:40 -35.496332 0.0785 BFGS: 599 15:14:40 -35.496613 0.0363 BFGS: 600 15:14:40 -35.496751 0.1071 BFGS: 601 15:14:40 -35.496952 0.0719 BFGS: 602 15:14:40 -35.497111 0.0788 BFGS: 603 15:14:40 -35.496865 0.0995 BFGS: 604 15:14:40 -35.497232 0.0085 BFGS: 605 15:14:40 -35.497281 0.0252 BFGS: 606 15:14:40 -35.497344 0.0427 BFGS: 607 15:14:40 -35.497412 0.0402 BFGS: 608 15:14:40 -35.497468 0.0258 BFGS: 609 15:14:40 -35.497494 0.0152 BFGS: 610 15:14:40 -35.497499 0.0086 BFGS: 611 15:14:40 -35.497502 0.0081 BFGS: 612 15:14:40 -35.497504 0.0062 BFGS: 613 15:14:40 -35.497508 0.0074 BFGS: 614 15:14:40 -35.497514 0.0069 BFGS: 615 15:14:40 -35.497527 0.0076 BFGS: 616 15:14:40 -35.497549 0.0049 BFGS: 617 15:14:40 -35.497577 0.0055 BFGS: 618 15:14:40 -35.497603 0.0171 BFGS: 619 15:14:40 -35.497623 0.0072 BFGS: 620 15:14:40 -35.497656 0.0308 BFGS: 621 15:14:40 -35.497720 0.0271 BFGS: 622 15:14:40 -35.497849 0.0163 BFGS: 623 15:14:40 -35.497818 0.0975 BFGS: 624 15:14:40 -35.497954 0.0254 BFGS: 625 15:14:40 -35.497966 0.0206 BFGS: 626 15:14:40 -35.497982 0.0139 BFGS: 627 15:14:40 -35.497991 0.0119 BFGS: 628 15:14:40 -35.498002 0.0130 BFGS: 629 15:14:40 -35.498007 0.0073 BFGS: 630 15:14:41 -35.498009 0.0066 BFGS: 631 15:14:41 -35.498011 0.0042 BFGS: 632 15:14:41 -35.498017 0.0042 BFGS: 633 15:14:41 -35.498031 0.0072 BFGS: 634 15:14:41 -35.498063 0.0053 BFGS: 635 15:14:41 -35.498148 0.0159 BFGS: 636 15:14:41 -35.498226 0.0303 BFGS: 637 15:14:41 -35.498392 0.0391 BFGS: 638 15:14:41 -35.498712 0.0416 BFGS: 639 15:14:41 -35.498851 0.0578 BFGS: 640 15:14:41 -35.499134 0.0677 BFGS: 641 15:14:41 -35.499648 0.0573 BFGS: 642 15:14:41 -35.499701 0.1115 BFGS: 643 15:14:41 -35.499811 0.0277 BFGS: 644 15:14:41 -35.499813 0.1098 BFGS: 645 15:14:41 -35.500030 0.0304 BFGS: 646 15:14:41 -35.500090 0.0410 BFGS: 647 15:14:41 -35.500207 0.0893 BFGS: 648 15:14:41 -35.500333 0.0352 BFGS: 649 15:14:41 -35.500479 0.0175 BFGS: 650 15:14:41 -35.500480 0.1284 BFGS: 651 15:14:41 -35.500709 0.0207 BFGS: 652 15:14:41 -35.500821 0.0145 BFGS: 653 15:14:41 -35.500546 0.1707 BFGS: 654 15:14:41 -35.500930 0.0073 BFGS: 655 15:14:41 -35.501001 0.0157 BFGS: 656 15:14:41 -35.501079 0.0957 BFGS: 657 15:14:41 -35.501168 0.0309 BFGS: 658 15:14:41 -35.501238 0.0288 BFGS: 659 15:14:41 -35.501389 0.0526 BFGS: 660 15:14:41 -35.501514 0.0546 BFGS: 661 15:14:41 -35.501641 0.0169 BFGS: 662 15:14:41 -35.501711 0.0257 BFGS: 663 15:14:41 -35.501723 0.0481 BFGS: 664 15:14:41 -35.501756 0.0177 BFGS: 665 15:14:41 -35.501775 0.0088 BFGS: 666 15:14:41 -35.501793 0.0098 BFGS: 667 15:14:41 -35.501803 0.0140 BFGS: 668 15:14:41 -35.501813 0.0132 BFGS: 669 15:14:41 -35.501822 0.0206 BFGS: 670 15:14:41 -35.501844 0.0070 BFGS: 671 15:14:41 -35.501873 0.0127 BFGS: 672 15:14:41 -35.501894 0.0070 BFGS: 673 15:14:41 -35.501898 0.0073 BFGS: 674 15:14:41 -35.501897 0.0107 BFGS: 675 15:14:41 -35.501899 0.0017 BFGS: 676 15:14:41 -35.501900 0.0009 BFGS: 677 15:14:41 -35.501900 0.0015 BFGS: 678 15:14:41 -35.501900 0.0016 BFGS: 679 15:14:41 -35.501900 0.0010 BFGS: 680 15:14:41 -35.501900 0.0007 BFGS: 681 15:14:41 -35.501900 0.0005 BFGS: 682 15:14:41 -35.501900 0.0002 BFGS: 683 15:14:41 -35.501900 0.0005 BFGS: 684 15:14:41 -35.501900 0.0014 BFGS: 685 15:14:41 -35.501901 0.0026 BFGS: 686 15:14:41 -35.501901 0.0042 BFGS: 687 15:14:41 -35.501903 0.0058 BFGS: 688 15:14:41 -35.501906 0.0062 BFGS: 689 15:14:41 -35.501910 0.0047 BFGS: 690 15:14:41 -35.501915 0.0043 BFGS: 691 15:14:41 -35.501919 0.0060 BFGS: 692 15:14:41 -35.501922 0.0087 BFGS: 693 15:14:41 -35.501924 0.0081 BFGS: 694 15:14:41 -35.501927 0.0067 BFGS: 695 15:14:41 -35.501929 0.0036 BFGS: 696 15:14:41 -35.501930 0.0074 BFGS: 697 15:14:41 -35.501931 0.0032 BFGS: 698 15:14:42 -35.501931 0.0006 BFGS: 699 15:14:42 -35.501931 0.0005 BFGS: 700 15:14:42 -35.501931 0.0001 BFGS: 701 15:14:42 -35.501931 0.0000 BFGS: 702 15:14:42 -35.501931 0.0000 BFGS: 703 15:14:42 -35.501931 0.0000 BFGS: 704 15:14:42 -35.501931 0.0000 BFGS: 705 15:14:42 -35.501931 0.0000 BFGS: 706 15:14:42 -35.501931 0.0000 Minimization converged after 706 steps. Maximum force component: 3.336317792116063e-09 eV/Angstrom Maximum stress component: 3.0282307230189086e-11 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'] basis = [[0.89724018 0.57416524 0.77674981] [0.60275982 0.42583476 0.27674981] [0.10275982 0.07416524 0.72325019] [0.39724018 0.92583476 0.22325019] [0.10275982 0.42583476 0.22325019] [0.39724018 0.57416524 0.72325019] [0.89724018 0.92583476 0.27674981] [0.60275982 0.07416524 0.77674981] [0.88408825 0.67995959 0.86707253] [0.61591175 0.32004041 0.36707253] [0.11591175 0.17995959 0.63292747] [0.38408825 0.82004041 0.13292747] [0.11591175 0.32004041 0.13292747] [0.38408825 0.67995959 0.63292747] [0.88408825 0.82004041 0.36707253] [0.61591175 0.17995959 0.86707253] [0.78291906 0.65259331 0.95907807] [0.71708094 0.34740669 0.45907807] [0.21708094 0.15259331 0.54092193] [0.28291906 0.84740669 0.04092193] [0.21708094 0.34740669 0.04092193] [0.28291906 0.65259331 0.54092193] [0.78291906 0.84740669 0.45907807] [0.71708094 0.15259331 0.95907807]] cellpar = Cell([[8.787791597090465, -1.5602573180342182e-35, 0.0], [9.283287253168238e-35, 8.808746107301747, 0.0], [0.0, 0.0, 10.4337831263581]]) forces = [[ 1.42280362e-11 2.49262500e-09 2.40206255e-09] [-1.42280362e-11 -2.49262500e-09 2.40206255e-09] [-1.42280362e-11 2.49262500e-09 -2.40206255e-09] [ 1.42280362e-11 -2.49262500e-09 -2.40206255e-09] [-1.42280362e-11 -2.49262500e-09 -2.40206255e-09] [ 1.42280362e-11 2.49262500e-09 -2.40206255e-09] [ 1.42280362e-11 -2.49262500e-09 2.40206255e-09] [-1.42280362e-11 2.49262500e-09 2.40206255e-09] [-1.12728503e-09 -3.33631779e-09 -1.30707655e-09] [ 1.12728503e-09 3.33631779e-09 -1.30707655e-09] [ 1.12728503e-09 -3.33631779e-09 1.30707655e-09] [-1.12728503e-09 3.33631779e-09 1.30707655e-09] [ 1.12728503e-09 3.33631779e-09 1.30707655e-09] [-1.12728503e-09 -3.33631779e-09 1.30707655e-09] [-1.12728503e-09 3.33631779e-09 -1.30707655e-09] [ 1.12728503e-09 -3.33631779e-09 -1.30707655e-09] [ 1.21988946e-09 4.94868457e-10 -1.13240036e-09] [-1.21988946e-09 -4.94868457e-10 -1.13240036e-09] [-1.21988946e-09 4.94868457e-10 1.13240036e-09] [ 1.21988946e-09 -4.94868457e-10 1.13240036e-09] [-1.21988946e-09 -4.94868457e-10 1.13240036e-09] [ 1.21988946e-09 4.94868457e-10 1.13240036e-09] [ 1.21988946e-09 -4.94868457e-10 -1.13240036e-09] [-1.21988946e-09 4.94868457e-10 -1.13240036e-09]] stress = [6.02139918e-12 2.60145893e-11 3.02823072e-11 0.00000000e+00 0.00000000e+00 2.12011581e-46] energy per atom = -1.3705948431240762 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0