element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 15:56:28 30.581148 40.0426 BFGS: 1 15:56:28 17.797765 38.1037 BFGS: 2 15:56:28 9.348603 34.4042 BFGS: 3 15:56:28 4.084342 31.5310 BFGS: 4 15:56:28 0.287187 29.2506 BFGS: 5 15:56:28 -2.687163 27.7845 BFGS: 6 15:56:28 -5.134543 26.5657 BFGS: 7 15:56:28 -7.213152 25.4272 BFGS: 8 15:56:28 -9.017029 23.7059 BFGS: 9 15:56:28 -10.890588 22.6237 BFGS: 10 15:56:28 -12.510222 21.6174 BFGS: 11 15:56:28 -13.931462 20.6758 BFGS: 12 15:56:28 -15.192430 19.7903 BFGS: 13 15:56:28 -16.320396 18.9548 BFGS: 14 15:56:28 -17.335688 18.1642 BFGS: 15 15:56:28 -18.253947 17.4145 BFGS: 16 15:56:28 -19.087478 16.7024 BFGS: 17 15:56:28 -19.846146 16.0249 BFGS: 18 15:56:28 -20.537904 15.3799 BFGS: 19 15:56:28 -21.169953 14.7651 BFGS: 20 15:56:28 -21.747798 14.1786 BFGS: 21 15:56:28 -22.276359 13.6189 BFGS: 22 15:56:28 -22.759114 13.2482 BFGS: 23 15:56:28 -23.177460 12.7374 BFGS: 24 15:56:28 -23.562578 12.2479 BFGS: 25 15:56:28 -23.916402 11.7788 BFGS: 26 15:56:28 -24.240919 11.3292 BFGS: 27 15:56:28 -24.537579 10.8983 BFGS: 28 15:56:28 -24.808703 10.4854 BFGS: 29 15:56:28 -25.055868 10.0897 BFGS: 30 15:56:28 -25.279970 9.7106 BFGS: 31 15:56:28 -25.483209 9.3473 BFGS: 32 15:56:28 -25.666505 8.9992 BFGS: 33 15:56:28 -25.830888 8.6655 BFGS: 34 15:56:28 -25.977532 8.3458 BFGS: 35 15:56:28 -26.108067 8.0395 BFGS: 36 15:56:28 -26.223125 7.7459 BFGS: 37 15:56:28 -26.323669 7.4646 BFGS: 38 15:56:28 -26.410616 7.1949 BFGS: 39 15:56:28 -26.484794 6.9364 BFGS: 40 15:56:28 -26.547015 6.6886 BFGS: 41 15:56:28 -26.598019 6.4511 BFGS: 42 15:56:28 -26.638512 6.2234 BFGS: 43 15:56:28 -26.669169 6.0051 BFGS: 44 15:56:28 -26.690630 5.8272 BFGS: 45 15:56:28 -26.701519 5.5955 BFGS: 46 15:56:28 -26.706195 5.4028 BFGS: 47 15:56:28 -26.703468 5.2180 BFGS: 48 15:56:28 -26.693321 5.0407 BFGS: 49 15:56:28 -26.676943 4.8707 BFGS: 50 15:56:28 -26.654328 4.7361 BFGS: 51 15:56:28 -26.624606 4.5512 BFGS: 52 15:56:28 -26.591029 4.4009 BFGS: 53 15:56:28 -26.552461 4.2565 BFGS: 54 15:56:28 -26.509116 4.1178 BFGS: 55 15:56:28 -26.461570 3.9847 BFGS: 56 15:56:28 -26.410004 3.8569 BFGS: 57 15:56:28 -26.354518 3.5053 BFGS: 58 15:56:28 -26.305534 3.3884 BFGS: 59 15:56:28 -26.252739 3.2764 BFGS: 60 15:56:28 -26.196421 3.1689 BFGS: 61 15:56:28 -26.136849 3.0657 BFGS: 62 15:56:28 -26.074263 2.9667 BFGS: 63 15:56:28 -26.008914 2.8717 BFGS: 64 15:56:28 -25.941009 2.7804 BFGS: 65 15:56:28 -25.870766 2.6928 BFGS: 66 15:56:28 -25.798214 2.6709 BFGS: 67 15:56:28 -25.722167 2.5879 BFGS: 68 15:56:28 -25.644421 2.5081 BFGS: 69 15:56:28 -25.565113 2.4313 BFGS: 70 15:56:28 -25.484318 2.3574 BFGS: 71 15:56:28 -25.402190 2.2033 BFGS: 72 15:56:28 -25.321599 2.1370 BFGS: 73 15:56:28 -25.239814 2.0732 BFGS: 74 15:56:28 -25.156855 2.0874 BFGS: 75 15:56:28 -25.072383 2.0259 BFGS: 76 15:56:28 -24.987090 1.9667 BFGS: 77 15:56:28 -24.901006 1.8410 BFGS: 78 15:56:28 -24.816210 1.8370 BFGS: 79 15:56:28 -24.729961 1.7840 BFGS: 80 15:56:28 -24.643183 1.7330 BFGS: 81 15:56:28 -24.555955 1.6838 BFGS: 82 15:56:28 -24.468351 1.6364 BFGS: 83 15:56:28 -24.380295 1.5907 BFGS: 84 15:56:28 -24.292139 1.5630 BFGS: 85 15:56:28 -24.203428 1.5041 BFGS: 86 15:56:28 -24.114954 1.4792 BFGS: 87 15:56:28 -24.026063 1.4235 BFGS: 88 15:56:28 -23.937489 1.3852 BFGS: 89 15:56:28 -23.848917 1.3483 BFGS: 90 15:56:28 -23.760142 1.3125 BFGS: 91 15:56:28 -23.671715 1.2780 BFGS: 92 15:56:28 -23.583421 1.2447 BFGS: 93 15:56:28 -23.495283 1.2125 BFGS: 94 15:56:28 -23.407350 1.1962 BFGS: 95 15:56:29 -23.319273 1.1512 BFGS: 96 15:56:29 -23.231800 1.1221 BFGS: 97 15:56:29 -23.144600 1.0939 BFGS: 98 15:56:29 -23.057633 1.0666 BFGS: 99 15:56:29 -22.971040 1.0401 BFGS: 100 15:56:29 -22.884774 1.0146 BFGS: 101 15:56:29 -22.798863 0.9898 BFGS: 102 15:56:29 -22.713221 0.9657 BFGS: 103 15:56:29 -22.628056 0.9424 BFGS: 104 15:56:29 -22.543287 0.9199 BFGS: 105 15:56:29 -22.458930 0.8980 BFGS: 106 15:56:29 -22.374990 0.8767 BFGS: 107 15:56:29 -22.291480 0.8561 BFGS: 108 15:56:29 -22.208414 0.8362 BFGS: 109 15:56:29 -22.125794 0.8167 BFGS: 110 15:56:29 -22.043627 0.7979 BFGS: 111 15:56:29 -21.961922 0.7796 BFGS: 112 15:56:29 -21.880685 0.7618 BFGS: 113 15:56:29 -21.799925 0.7445 BFGS: 114 15:56:29 -21.719640 0.7278 BFGS: 115 15:56:29 -21.639836 0.7114 BFGS: 116 15:56:29 -21.560518 0.6956 BFGS: 117 15:56:29 -21.481689 0.6801 BFGS: 118 15:56:29 -21.403300 0.6651 BFGS: 119 15:56:29 -21.325453 0.6505 BFGS: 120 15:56:29 -21.248104 0.6363 BFGS: 121 15:56:29 -21.171250 0.6224 BFGS: 122 15:56:29 -21.094890 0.6090 BFGS: 123 15:56:29 -21.019030 0.5958 BFGS: 124 15:56:29 -20.943670 0.5831 BFGS: 125 15:56:29 -20.868808 0.5706 BFGS: 126 15:56:29 -20.794443 0.5585 BFGS: 127 15:56:29 -20.720558 0.5465 BFGS: 128 15:56:29 -20.647177 0.5350 BFGS: 129 15:56:29 -20.574294 0.5237 BFGS: 130 15:56:29 -20.501905 0.5128 BFGS: 131 15:56:29 -20.430010 0.5021 BFGS: 132 15:56:29 -20.358606 0.4917 BFGS: 133 15:56:29 -20.287692 0.4815 BFGS: 134 15:56:29 -20.217266 0.4716 BFGS: 135 15:56:29 -20.147348 0.4619 BFGS: 136 15:56:29 -20.077886 0.4524 BFGS: 137 15:56:29 -20.008907 0.4432 BFGS: 138 15:56:29 -19.940892 0.4159 BFGS: 139 15:56:29 -19.873290 0.4072 BFGS: 140 15:56:29 -19.806165 0.3987 BFGS: 141 15:56:29 -19.739514 0.3904 BFGS: 142 15:56:29 -19.673335 0.3822 BFGS: 143 15:56:29 -19.607625 0.3743 BFGS: 144 15:56:29 -19.542381 0.3666 BFGS: 145 15:56:29 -19.477601 0.3590 BFGS: 146 15:56:29 -19.413282 0.3516 BFGS: 147 15:56:29 -19.349421 0.3444 BFGS: 148 15:56:29 -19.286016 0.3373 BFGS: 149 15:56:29 -19.223063 0.3304 BFGS: 150 15:56:29 -19.160557 0.3236 BFGS: 151 15:56:29 -19.098500 0.3170 BFGS: 152 15:56:29 -19.036886 0.3106 BFGS: 153 15:56:29 -18.975715 0.3042 BFGS: 154 15:56:29 -18.914982 0.2981 BFGS: 155 15:56:29 -18.854686 0.2920 BFGS: 156 15:56:29 -18.794819 0.2861 BFGS: 157 15:56:29 -18.735383 0.2803 BFGS: 158 15:56:29 -18.676374 0.2746 BFGS: 159 15:56:29 -18.617790 0.2691 BFGS: 160 15:56:29 -18.559629 0.2636 BFGS: 161 15:56:29 -18.501885 0.2583 BFGS: 162 15:56:29 -18.444557 0.2531 BFGS: 163 15:56:29 -18.387644 0.2480 BFGS: 164 15:56:29 -18.331142 0.2430 BFGS: 165 15:56:29 -18.275048 0.2382 BFGS: 166 15:56:29 -18.219360 0.2334 BFGS: 167 15:56:29 -18.164185 0.2070 BFGS: 168 15:56:29 -18.110315 0.2026 BFGS: 169 15:56:29 -18.056861 0.1982 BFGS: 170 15:56:29 -18.003825 0.1939 BFGS: 171 15:56:29 -17.951204 0.1898 BFGS: 172 15:56:29 -17.898996 0.1857 BFGS: 173 15:56:29 -17.847201 0.1817 BFGS: 174 15:56:29 -17.795820 0.1778 BFGS: 175 15:56:29 -17.744848 0.1740 BFGS: 176 15:56:29 -17.694290 0.1702 BFGS: 177 15:56:29 -17.644142 0.1666 BFGS: 178 15:56:29 -17.594406 0.1630 BFGS: 179 15:56:29 -17.545082 0.1595 BFGS: 180 15:56:29 -17.496168 0.1560 BFGS: 181 15:56:29 -17.447670 0.1527 BFGS: 182 15:56:29 -17.399583 0.1494 BFGS: 183 15:56:29 -17.351915 0.1462 BFGS: 184 15:56:29 -17.304662 0.1431 BFGS: 185 15:56:29 -17.257832 0.1400 BFGS: 186 15:56:29 -17.211423 0.1370 BFGS: 187 15:56:29 -17.165442 0.1341 BFGS: 188 15:56:29 -17.119892 0.1312 BFGS: 189 15:56:29 -17.074778 0.1285 BFGS: 190 15:56:29 -17.030155 0.1255 BFGS: 191 15:56:29 -16.985933 0.1228 BFGS: 192 15:56:29 -16.942169 0.1203 BFGS: 193 15:56:29 -16.898870 0.1177 BFGS: 194 15:56:29 -16.856048 0.1153 BFGS: 195 15:56:29 -16.813716 0.1129 BFGS: 196 15:56:29 -16.771886 0.1106 BFGS: 197 15:56:29 -16.730574 0.1083 BFGS: 198 15:56:29 -16.689800 0.1061 BFGS: 199 15:56:29 -16.649585 0.1040 BFGS: 200 15:56:29 -16.609953 0.1019 BFGS: 201 15:56:29 -16.570932 0.0999 BFGS: 202 15:56:29 -16.532553 0.0980 BFGS: 203 15:56:29 -16.494850 0.0962 BFGS: 204 15:56:29 -16.457860 0.0944 BFGS: 205 15:56:29 -16.421623 0.0927 BFGS: 206 15:56:29 -16.386183 0.0916 BFGS: 207 15:56:29 -16.351580 0.0904 BFGS: 208 15:56:29 -16.317858 0.0889 BFGS: 209 15:56:29 -16.285057 0.0871 BFGS: 210 15:56:29 -16.253216 0.0852 BFGS: 211 15:56:29 -16.222369 0.0840 BFGS: 212 15:56:29 -16.192550 0.0828 BFGS: 213 15:56:29 -16.163791 0.0818 BFGS: 214 15:56:29 -16.136119 0.0812 BFGS: 215 15:56:29 -16.109565 0.0821 BFGS: 216 15:56:29 -16.084159 0.0830 BFGS: 217 15:56:29 -16.059933 0.0838 BFGS: 218 15:56:29 -16.036925 0.0846 BFGS: 219 15:56:29 -16.015177 0.0855 BFGS: 220 15:56:29 -15.994740 0.0863 BFGS: 221 15:56:29 -15.975678 0.0871 BFGS: 222 15:56:29 -15.958066 0.0878 BFGS: 223 15:56:29 -15.942001 0.0886 BFGS: 224 15:56:29 -15.927724 0.0894 BFGS: 225 15:56:29 -15.915334 0.0901 BFGS: 226 15:56:29 -15.902906 0.1053 BFGS: 227 15:56:29 -15.909950 0.1061 BFGS: 228 15:56:29 -15.919985 0.1067 BFGS: 229 15:56:29 -15.934013 0.1073 BFGS: 230 15:56:29 -15.953783 0.1104 BFGS: 231 15:56:29 -15.982247 0.1447 BFGS: 232 15:56:29 -16.013810 0.1753 BFGS: 233 15:56:29 -16.048965 0.2020 BFGS: 234 15:56:30 -16.087926 0.2246 BFGS: 235 15:56:30 -16.130615 0.2436 BFGS: 236 15:56:30 -16.176761 0.2593 BFGS: 237 15:56:30 -16.225990 0.2720 BFGS: 238 15:56:30 -16.278061 0.2823 BFGS: 239 15:56:30 -16.332674 0.2904 BFGS: 240 15:56:30 -16.387351 0.2963 BFGS: 241 15:56:30 -16.439249 0.3002 BFGS: 242 15:56:30 -16.489195 0.3026 BFGS: 243 15:56:30 -16.537751 0.3037 BFGS: 244 15:56:30 -16.587893 0.3039 BFGS: 245 15:56:30 -16.600289 0.2897 BFGS: 246 15:56:30 -16.621700 0.2686 BFGS: 247 15:56:30 -16.645906 0.2479 BFGS: 248 15:56:30 -16.673413 0.2274 BFGS: 249 15:56:30 -16.704955 0.2070 BFGS: 250 15:56:30 -16.741620 0.1863 BFGS: 251 15:56:30 -16.785092 0.1647 BFGS: 252 15:56:30 -16.838191 0.1416 BFGS: 253 15:56:30 -16.903541 0.1164 BFGS: 254 15:56:30 -16.964045 0.1111 BFGS: 255 15:56:30 -17.020661 0.1108 BFGS: 256 15:56:30 -17.074052 0.1103 BFGS: 257 15:56:30 -17.124654 0.1097 BFGS: 258 15:56:30 -17.172742 0.1089 BFGS: 259 15:56:30 -17.218473 0.1079 BFGS: 260 15:56:30 -17.261909 0.1067 BFGS: 261 15:56:30 -17.303041 0.1053 BFGS: 262 15:56:30 -17.339908 0.1038 BFGS: 263 15:56:30 -17.368959 0.1023 BFGS: 264 15:56:30 -17.392031 0.1008 BFGS: 265 15:56:30 -17.410341 0.0993 BFGS: 266 15:56:30 -17.424749 0.0978 BFGS: 267 15:56:30 -17.433332 0.0796 BFGS: 268 15:56:30 -17.444466 0.0780 BFGS: 269 15:56:30 -17.455544 0.0764 BFGS: 270 15:56:30 -17.466566 0.0748 BFGS: 271 15:56:30 -17.477530 0.0733 BFGS: 272 15:56:30 -17.488438 0.0717 BFGS: 273 15:56:30 -17.499289 0.0702 BFGS: 274 15:56:30 -17.510081 0.0686 BFGS: 275 15:56:30 -17.520814 0.0671 BFGS: 276 15:56:30 -17.531488 0.0656 BFGS: 277 15:56:30 -17.542099 0.0640 BFGS: 278 15:56:30 -17.552647 0.0625 BFGS: 279 15:56:30 -17.563132 0.0610 BFGS: 280 15:56:30 -17.573551 0.0595 BFGS: 281 15:56:30 -17.583903 0.0579 BFGS: 282 15:56:30 -17.594186 0.0564 BFGS: 283 15:56:30 -17.604400 0.0549 BFGS: 284 15:56:30 -17.614542 0.0534 BFGS: 285 15:56:30 -17.624611 0.0518 BFGS: 286 15:56:30 -17.634605 0.0503 BFGS: 287 15:56:30 -17.644524 0.0488 BFGS: 288 15:56:30 -17.654363 0.0472 BFGS: 289 15:56:30 -17.664122 0.0457 BFGS: 290 15:56:30 -17.673799 0.0441 BFGS: 291 15:56:30 -17.683392 0.0426 BFGS: 292 15:56:30 -17.692899 0.0411 BFGS: 293 15:56:30 -17.702314 0.0395 BFGS: 294 15:56:30 -17.711639 0.0380 BFGS: 295 15:56:30 -17.720866 0.0364 BFGS: 296 15:56:30 -17.729996 0.0349 BFGS: 297 15:56:30 -17.739018 0.0333 BFGS: 298 15:56:30 -17.747929 0.0318 BFGS: 299 15:56:30 -17.756718 0.0302 BFGS: 300 15:56:30 -17.765369 0.0286 BFGS: 301 15:56:30 -17.773849 0.0271 BFGS: 302 15:56:30 -17.780589 0.0281 BFGS: 303 15:56:30 -17.780885 0.0282 BFGS: 304 15:56:30 -17.781930 0.0299 BFGS: 305 15:56:30 -17.778466 0.0305 BFGS: 306 15:56:30 -17.765925 0.0329 BFGS: 307 15:56:30 -17.742169 0.0494 BFGS: 308 15:56:30 -17.690298 0.0692 BFGS: 309 15:56:30 -17.631167 0.0795 BFGS: 310 15:56:30 -17.566715 0.0828 BFGS: 311 15:56:30 -17.513313 0.0812 BFGS: 312 15:56:30 -17.470469 0.0777 BFGS: 313 15:56:30 -17.433582 0.0731 BFGS: 314 15:56:30 -17.400277 0.0681 BFGS: 315 15:56:30 -17.369183 0.0629 BFGS: 316 15:56:30 -17.339464 0.0575 BFGS: 317 15:56:30 -17.310598 0.0521 BFGS: 318 15:56:30 -17.282253 0.0468 BFGS: 319 15:56:30 -17.254219 0.0414 BFGS: 320 15:56:30 -17.226357 0.0360 BFGS: 321 15:56:30 -17.198580 0.0307 BFGS: 322 15:56:30 -17.170828 0.0255 BFGS: 323 15:56:30 -17.143060 0.0203 BFGS: 324 15:56:30 -17.115244 0.0152 BFGS: 325 15:56:30 -17.087350 0.0102 BFGS: 326 15:56:30 -17.059336 0.0053 BFGS: 327 15:56:30 -17.031104 0.0005 BFGS: 328 15:56:30 -17.026276 0.0002 BFGS: 329 15:56:30 -17.026074 0.0001 BFGS: 330 15:56:30 -17.025917 0.0000 BFGS: 331 15:56:30 -17.025947 0.0000 BFGS: 332 15:56:30 -17.025960 0.0000 BFGS: 333 15:56:30 -17.025961 0.0000 BFGS: 334 15:56:30 -17.025961 0.0000 BFGS: 335 15:56:30 -17.025961 0.0000 BFGS: 336 15:56:30 -17.025961 0.0000 Minimization converged after 336 steps. Maximum force component: 1.9890028896048197e-09 eV/Angstrom Maximum stress component: 1.0544711427309962e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.84517129e-01] [4.72597431e-17 2.18432350e-16 4.15482871e-01] [6.66666667e-01 3.33333333e-01 9.17850462e-01] [6.66666667e-01 3.33333333e-01 7.48816204e-01] [3.33333333e-01 6.66666667e-01 2.51183796e-01] [3.33333333e-01 6.66666667e-01 8.21495377e-02]] cellpar = Cell([[7.2653511043819785, 5.717727842037804e-18, 2.472708854331703e-15], [-3.6326755521909893, 6.291978623808124, 9.615486641275404e-16], [8.34299826556256e-15, 7.073150755299014e-15, 38.59401603527995]]) forces = [[-4.29969445e-25 -3.64525870e-25 -1.98900289e-09] [-9.05532239e-25 1.52110426e-24 1.98900289e-09] [-4.29969445e-25 7.92052514e-25 -1.98900289e-09] [ 4.29969445e-25 3.64525870e-25 1.98900289e-09] [-2.09934655e-24 1.37034171e-24 -1.98900289e-09] [ 1.43159571e-24 -2.13763322e-25 1.98900289e-09]] stress = [ 1.57571116e-11 1.57571116e-11 1.05447114e-10 -2.92742794e-25 3.98949726e-25 6.04737853e-27] energy per atom = -2.837660163027707 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 15:56:31 29.423314 39.9450 BFGS: 1 15:56:31 16.629419 37.9504 BFGS: 2 15:56:31 8.508313 34.3791 BFGS: 3 15:56:31 3.463406 31.8921 BFGS: 4 15:56:31 -0.182908 30.5004 BFGS: 5 15:56:31 -3.051196 29.2081 BFGS: 6 15:56:31 -5.423884 28.0007 BFGS: 7 15:56:31 -7.450593 26.8653 BFGS: 8 15:56:31 -9.220152 25.7920 BFGS: 9 15:56:31 -10.789122 24.0578 BFGS: 10 15:56:31 -12.478425 23.0191 BFGS: 11 15:56:31 -13.953370 22.0471 BFGS: 12 15:56:31 -15.258431 21.1325 BFGS: 13 15:56:31 -16.424831 20.2683 BFGS: 14 15:56:31 -17.474787 19.4491 BFGS: 15 15:56:31 -18.425390 18.6709 BFGS: 16 15:56:31 -19.289920 17.9302 BFGS: 17 15:56:31 -20.078272 17.2241 BFGS: 18 15:56:31 -20.799159 16.5505 BFGS: 19 15:56:31 -21.459241 15.9071 BFGS: 20 15:56:31 -22.064672 15.2922 BFGS: 21 15:56:31 -22.620121 14.7042 BFGS: 22 15:56:31 -23.129871 14.1416 BFGS: 23 15:56:31 -23.597621 13.6032 BFGS: 24 15:56:31 -24.026564 13.2553 BFGS: 25 15:56:31 -24.396259 12.7610 BFGS: 26 15:56:31 -24.737591 12.2862 BFGS: 27 15:56:31 -25.051709 11.8302 BFGS: 28 15:56:31 -25.339923 11.3923 BFGS: 29 15:56:31 -25.603681 10.9719 BFGS: 30 15:56:31 -25.844908 10.5683 BFGS: 31 15:56:31 -26.064492 10.1808 BFGS: 32 15:56:31 -26.263659 9.8089 BFGS: 33 15:56:31 -26.443407 9.4520 BFGS: 34 15:56:31 -26.605181 9.1095 BFGS: 35 15:56:31 -26.749294 8.7807 BFGS: 36 15:56:31 -26.877850 8.4653 BFGS: 37 15:56:31 -26.991231 8.1626 BFGS: 38 15:56:31 -27.090324 7.8721 BFGS: 39 15:56:31 -27.175616 7.5934 BFGS: 40 15:56:31 -27.248633 7.3259 BFGS: 41 15:56:31 -27.309395 7.0691 BFGS: 42 15:56:31 -27.359342 6.8227 BFGS: 43 15:56:31 -27.398789 6.5862 BFGS: 44 15:56:31 -27.428389 6.3592 BFGS: 45 15:56:31 -27.448732 6.1413 BFGS: 46 15:56:31 -27.460408 5.9321 BFGS: 47 15:56:31 -27.463792 5.7312 BFGS: 48 15:56:31 -27.459708 5.5383 BFGS: 49 15:56:31 -27.448490 5.3532 BFGS: 50 15:56:31 -27.430598 5.1753 BFGS: 51 15:56:31 -27.406452 5.0045 BFGS: 52 15:56:31 -27.376477 4.8404 BFGS: 53 15:56:31 -27.341044 4.6827 BFGS: 54 15:56:31 -27.300116 4.5310 BFGS: 55 15:56:31 -27.254841 4.3855 BFGS: 56 15:56:31 -27.205088 4.2456 BFGS: 57 15:56:31 -27.150997 3.8530 BFGS: 58 15:56:31 -27.105251 3.8934 BFGS: 59 15:56:31 -27.054007 3.6010 BFGS: 60 15:56:31 -27.005980 3.4804 BFGS: 61 15:56:31 -26.953615 3.3649 BFGS: 62 15:56:31 -26.897268 3.2541 BFGS: 63 15:56:31 -26.837245 3.1480 BFGS: 64 15:56:31 -26.773849 3.0462 BFGS: 65 15:56:31 -26.707349 2.9485 BFGS: 66 15:56:31 -26.638012 2.8548 BFGS: 67 15:56:31 -26.566068 2.7648 BFGS: 68 15:56:31 -26.491731 2.6784 BFGS: 69 15:56:32 -26.415223 2.5955 BFGS: 70 15:56:32 -26.336752 2.5781 BFGS: 71 15:56:32 -26.255010 2.4993 BFGS: 72 15:56:32 -26.171710 2.4236 BFGS: 73 15:56:32 -26.086929 2.3507 BFGS: 74 15:56:32 -26.000811 2.2806 BFGS: 75 15:56:32 -25.913639 2.2131 BFGS: 76 15:56:32 -25.825530 2.1482 BFGS: 77 15:56:32 -25.736530 2.0857 BFGS: 78 15:56:32 -25.646737 2.0255 BFGS: 79 15:56:32 -25.556252 1.9674 BFGS: 80 15:56:32 -25.465167 1.8971 BFGS: 81 15:56:32 -25.373907 1.8433 BFGS: 82 15:56:32 -25.282040 1.7914 BFGS: 83 15:56:32 -25.189959 1.7414 BFGS: 84 15:56:32 -25.097579 1.6931 BFGS: 85 15:56:32 -25.004962 1.6466 BFGS: 86 15:56:32 -24.912168 1.6016 BFGS: 87 15:56:32 -24.819256 1.5583 BFGS: 88 15:56:32 -24.726274 1.5298 BFGS: 89 15:56:32 -24.633020 1.4892 BFGS: 90 15:56:32 -24.539811 1.4370 BFGS: 91 15:56:32 -24.446923 1.3992 BFGS: 92 15:56:32 -24.354012 1.3627 BFGS: 93 15:56:32 -24.261386 1.3402 BFGS: 94 15:56:32 -24.168713 1.2934 BFGS: 95 15:56:32 -24.076486 1.2604 BFGS: 96 15:56:32 -23.984250 1.2284 BFGS: 97 15:56:32 -23.892533 1.1975 BFGS: 98 15:56:32 -23.801047 1.1676 BFGS: 99 15:56:32 -23.709942 1.1387 BFGS: 100 15:56:32 -23.619118 1.1106 BFGS: 101 15:56:32 -23.528719 1.0835 BFGS: 102 15:56:32 -23.438689 1.0572 BFGS: 103 15:56:32 -23.349066 1.0317 BFGS: 104 15:56:32 -23.259846 1.0070 BFGS: 105 15:56:32 -23.171058 0.9830 BFGS: 106 15:56:32 -23.082699 0.9709 BFGS: 107 15:56:32 -22.994624 0.9373 BFGS: 108 15:56:32 -22.907177 0.9154 BFGS: 109 15:56:32 -22.820207 0.8942 BFGS: 110 15:56:32 -22.733707 0.8736 BFGS: 111 15:56:32 -22.647615 0.8640 BFGS: 112 15:56:32 -22.561926 0.8342 BFGS: 113 15:56:32 -22.476905 0.8153 BFGS: 114 15:56:32 -22.392391 0.7970 BFGS: 115 15:56:32 -22.308379 0.7791 BFGS: 116 15:56:32 -22.224886 0.7618 BFGS: 117 15:56:32 -22.141907 0.7450 BFGS: 118 15:56:32 -22.059450 0.7286 BFGS: 119 15:56:32 -21.977512 0.7126 BFGS: 120 15:56:32 -21.896096 0.6971 BFGS: 121 15:56:32 -21.815206 0.6820 BFGS: 122 15:56:32 -21.734847 0.6674 BFGS: 123 15:56:32 -21.655007 0.6531 BFGS: 124 15:56:32 -21.575698 0.6391 BFGS: 125 15:56:32 -21.496917 0.6256 BFGS: 126 15:56:32 -21.418665 0.6123 BFGS: 127 15:56:32 -21.340934 0.5995 BFGS: 128 15:56:32 -21.263702 0.5869 BFGS: 129 15:56:32 -21.187020 0.5747 BFGS: 130 15:56:32 -21.110863 0.5628 BFGS: 131 15:56:32 -21.035229 0.5511 BFGS: 132 15:56:32 -20.960109 0.5396 BFGS: 133 15:56:32 -20.885504 0.5286 BFGS: 134 15:56:32 -20.811418 0.5178 BFGS: 135 15:56:32 -20.737846 0.5073 BFGS: 136 15:56:32 -20.664785 0.4970 BFGS: 137 15:56:32 -20.592236 0.4870 BFGS: 138 15:56:32 -20.520196 0.4772 BFGS: 139 15:56:32 -20.449100 0.4482 BFGS: 140 15:56:32 -20.378451 0.4390 BFGS: 141 15:56:32 -20.308303 0.4300 BFGS: 142 15:56:32 -20.238652 0.4212 BFGS: 143 15:56:32 -20.169497 0.4126 BFGS: 144 15:56:32 -20.100808 0.4041 BFGS: 145 15:56:32 -20.032628 0.3959 BFGS: 146 15:56:32 -19.964936 0.3879 BFGS: 147 15:56:32 -19.897726 0.3801 BFGS: 148 15:56:32 -19.830997 0.3724 BFGS: 149 15:56:32 -19.764746 0.3649 BFGS: 150 15:56:32 -19.698966 0.3576 BFGS: 151 15:56:32 -19.633656 0.3504 BFGS: 152 15:56:32 -19.568815 0.3434 BFGS: 153 15:56:32 -19.504438 0.3366 BFGS: 154 15:56:32 -19.440520 0.3299 BFGS: 155 15:56:32 -19.377059 0.3233 BFGS: 156 15:56:32 -19.314053 0.3169 BFGS: 157 15:56:32 -19.251499 0.3106 BFGS: 158 15:56:32 -19.189393 0.3045 BFGS: 159 15:56:32 -19.127729 0.2985 BFGS: 160 15:56:32 -19.066506 0.2926 BFGS: 161 15:56:32 -19.005722 0.2868 BFGS: 162 15:56:32 -18.945374 0.2812 BFGS: 163 15:56:32 -18.885457 0.2757 BFGS: 164 15:56:32 -18.825967 0.2703 BFGS: 165 15:56:32 -18.766903 0.2650 BFGS: 166 15:56:32 -18.708264 0.2598 BFGS: 167 15:56:32 -18.650041 0.2547 BFGS: 168 15:56:32 -18.592235 0.2498 BFGS: 169 15:56:32 -18.535026 0.2221 BFGS: 170 15:56:32 -18.478899 0.2175 BFGS: 171 15:56:32 -18.423192 0.2130 BFGS: 172 15:56:32 -18.367904 0.2085 BFGS: 173 15:56:32 -18.313032 0.2041 BFGS: 174 15:56:32 -18.258572 0.1999 BFGS: 175 15:56:32 -18.204527 0.1957 BFGS: 176 15:56:32 -18.150890 0.1916 BFGS: 177 15:56:32 -18.097663 0.1876 BFGS: 178 15:56:32 -18.044842 0.1837 BFGS: 179 15:56:32 -17.992426 0.1799 BFGS: 180 15:56:32 -17.940415 0.1761 BFGS: 181 15:56:32 -17.888805 0.1724 BFGS: 182 15:56:32 -17.837598 0.1688 BFGS: 183 15:56:32 -17.786791 0.1653 BFGS: 184 15:56:32 -17.736384 0.1619 BFGS: 185 15:56:32 -17.686376 0.1585 BFGS: 186 15:56:32 -17.636768 0.1552 BFGS: 187 15:56:32 -17.587557 0.1519 BFGS: 188 15:56:32 -17.538747 0.1488 BFGS: 189 15:56:32 -17.490335 0.1457 BFGS: 190 15:56:32 -17.442324 0.1426 BFGS: 191 15:56:32 -17.394714 0.1397 BFGS: 192 15:56:32 -17.347505 0.1368 BFGS: 193 15:56:32 -17.300758 0.1336 BFGS: 194 15:56:32 -17.254358 0.1309 BFGS: 195 15:56:32 -17.208370 0.1282 BFGS: 196 15:56:32 -17.162797 0.1255 BFGS: 197 15:56:32 -17.117640 0.1229 BFGS: 198 15:56:32 -17.072908 0.1204 BFGS: 199 15:56:32 -17.028605 0.1179 BFGS: 200 15:56:32 -16.984739 0.1155 BFGS: 201 15:56:32 -16.941317 0.1132 BFGS: 202 15:56:32 -16.898350 0.1109 BFGS: 203 15:56:32 -16.855849 0.1087 BFGS: 204 15:56:32 -16.813829 0.1065 BFGS: 205 15:56:32 -16.772305 0.1043 BFGS: 206 15:56:32 -16.731297 0.1023 BFGS: 207 15:56:32 -16.690826 0.1003 BFGS: 208 15:56:32 -16.650921 0.0983 BFGS: 209 15:56:32 -16.611609 0.0964 BFGS: 210 15:56:32 -16.572929 0.0946 BFGS: 211 15:56:32 -16.534922 0.0929 BFGS: 212 15:56:33 -16.497632 0.0912 BFGS: 213 15:56:33 -16.461115 0.0895 BFGS: 214 15:56:33 -16.425425 0.0880 BFGS: 215 15:56:33 -16.390621 0.0865 BFGS: 216 15:56:33 -16.356765 0.0851 BFGS: 217 15:56:33 -16.323917 0.0838 BFGS: 218 15:56:33 -16.292133 0.0825 BFGS: 219 15:56:33 -16.261471 0.0814 BFGS: 220 15:56:33 -16.231985 0.0803 BFGS: 221 15:56:33 -16.203726 0.0793 BFGS: 222 15:56:33 -16.176747 0.0784 BFGS: 223 15:56:33 -16.151105 0.0776 BFGS: 224 15:56:33 -16.126862 0.0773 BFGS: 225 15:56:33 -16.104090 0.0781 BFGS: 226 15:56:33 -16.082873 0.0788 BFGS: 227 15:56:33 -16.063319 0.0796 BFGS: 228 15:56:33 -16.045559 0.0803 BFGS: 229 15:56:33 -16.027719 0.0952 BFGS: 230 15:56:33 -16.031385 0.0959 BFGS: 231 15:56:33 -16.038186 0.0965 BFGS: 232 15:56:33 -16.049141 0.0971 BFGS: 233 15:56:33 -16.066031 0.0974 BFGS: 234 15:56:33 -16.092528 0.1267 BFGS: 235 15:56:33 -16.122921 0.1572 BFGS: 236 15:56:33 -16.157024 0.1831 BFGS: 237 15:56:33 -16.194899 0.2050 BFGS: 238 15:56:33 -16.236321 0.2233 BFGS: 239 15:56:33 -16.280951 0.2383 BFGS: 240 15:56:33 -16.328437 0.2505 BFGS: 241 15:56:33 -16.378463 0.2604 BFGS: 242 15:56:33 -16.430771 0.2682 BFGS: 243 15:56:33 -16.485150 0.2742 BFGS: 244 15:56:33 -16.537752 0.2783 BFGS: 245 15:56:33 -16.588421 0.2808 BFGS: 246 15:56:33 -16.637713 0.2822 BFGS: 247 15:56:33 -16.686032 0.2825 BFGS: 248 15:56:33 -16.736273 0.2820 BFGS: 249 15:56:33 -16.739280 0.2698 BFGS: 250 15:56:33 -16.748441 0.2360 BFGS: 251 15:56:33 -16.759262 0.1997 BFGS: 252 15:56:33 -16.773813 0.1574 BFGS: 253 15:56:33 -16.795114 0.1085 BFGS: 254 15:56:33 -16.829048 0.0980 BFGS: 255 15:56:33 -16.865405 0.0934 BFGS: 256 15:56:33 -16.886615 0.0908 BFGS: 257 15:56:33 -16.902921 0.0888 BFGS: 258 15:56:33 -16.916517 0.0871 BFGS: 259 15:56:33 -16.925872 0.0703 BFGS: 260 15:56:33 -16.937460 0.0687 BFGS: 261 15:56:33 -16.948863 0.0672 BFGS: 262 15:56:33 -16.960133 0.0658 BFGS: 263 15:56:33 -16.971304 0.0644 BFGS: 264 15:56:33 -16.982396 0.0631 BFGS: 265 15:56:33 -16.993421 0.0618 BFGS: 266 15:56:33 -17.004391 0.0605 BFGS: 267 15:56:33 -17.015311 0.0592 BFGS: 268 15:56:33 -17.026185 0.0579 BFGS: 269 15:56:33 -17.037016 0.0567 BFGS: 270 15:56:33 -17.047806 0.0554 BFGS: 271 15:56:33 -17.058554 0.0541 BFGS: 272 15:56:33 -17.069262 0.0529 BFGS: 273 15:56:33 -17.079930 0.0516 BFGS: 274 15:56:33 -17.090556 0.0503 BFGS: 275 15:56:33 -17.101141 0.0490 BFGS: 276 15:56:33 -17.111682 0.0477 BFGS: 277 15:56:33 -17.122182 0.0464 BFGS: 278 15:56:33 -17.132635 0.0451 BFGS: 279 15:56:33 -17.143043 0.0438 BFGS: 280 15:56:33 -17.153405 0.0425 BFGS: 281 15:56:33 -17.163718 0.0412 BFGS: 282 15:56:33 -17.173983 0.0399 BFGS: 283 15:56:33 -17.184197 0.0386 BFGS: 284 15:56:33 -17.194361 0.0372 BFGS: 285 15:56:33 -17.204471 0.0359 BFGS: 286 15:56:33 -17.214527 0.0346 BFGS: 287 15:56:33 -17.224529 0.0333 BFGS: 288 15:56:33 -17.234474 0.0319 BFGS: 289 15:56:33 -17.244362 0.0306 BFGS: 290 15:56:33 -17.254191 0.0292 BFGS: 291 15:56:33 -17.263960 0.0279 BFGS: 292 15:56:33 -17.273670 0.0265 BFGS: 293 15:56:33 -17.283316 0.0252 BFGS: 294 15:56:33 -17.292901 0.0238 BFGS: 295 15:56:33 -17.302421 0.0225 BFGS: 296 15:56:33 -17.311875 0.0211 BFGS: 297 15:56:33 -17.321264 0.0197 BFGS: 298 15:56:33 -17.330587 0.0184 BFGS: 299 15:56:33 -17.339841 0.0170 BFGS: 300 15:56:33 -17.349027 0.0156 BFGS: 301 15:56:33 -17.358146 0.0143 BFGS: 302 15:56:33 -17.367197 0.0129 BFGS: 303 15:56:33 -17.376141 0.0115 BFGS: 304 15:56:33 -17.376090 0.0115 BFGS: 305 15:56:33 -17.376036 0.0115 BFGS: 306 15:56:33 -17.376039 0.0115 BFGS: 307 15:56:33 -17.375953 0.0114 BFGS: 308 15:56:33 -17.375564 0.0113 BFGS: 309 15:56:33 -17.374081 0.0114 BFGS: 310 15:56:33 -17.369781 0.0128 BFGS: 311 15:56:33 -17.357775 0.0223 BFGS: 312 15:56:33 -17.327490 0.0355 BFGS: 313 15:56:33 -17.292008 0.0428 BFGS: 314 15:56:33 -17.256148 0.0452 BFGS: 315 15:56:33 -17.220187 0.0442 BFGS: 316 15:56:33 -17.184191 0.0405 BFGS: 317 15:56:33 -17.148131 0.0346 BFGS: 318 15:56:33 -17.111928 0.0269 BFGS: 319 15:56:33 -17.075462 0.0177 BFGS: 320 15:56:33 -17.038526 0.0068 BFGS: 321 15:56:33 -17.022940 0.0009 BFGS: 322 15:56:33 -17.023975 0.0004 BFGS: 323 15:56:33 -17.025975 0.0000 BFGS: 324 15:56:33 -17.025970 0.0000 BFGS: 325 15:56:33 -17.025962 0.0000 BFGS: 326 15:56:33 -17.025961 0.0000 BFGS: 327 15:56:33 -17.025961 0.0000 BFGS: 328 15:56:33 -17.025961 0.0000 BFGS: 329 15:56:33 -17.025961 0.0000 BFGS: 330 15:56:33 -17.025961 0.0000 BFGS: 331 15:56:33 -17.025961 0.0000 BFGS: 332 15:56:33 -17.025961 0.0000 BFGS: 333 15:56:33 -17.025961 0.0000 BFGS: 334 15:56:33 -17.025961 0.0000 Minimization converged after 334 steps. Maximum force component: 2.5535633392320703e-09 eV/Angstrom Maximum stress component: 2.7181502840058288e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.14518655e-31 0.00000000e+00 5.84517129e-01] [0.00000000e+00 7.44511949e-17 4.15482871e-01] [6.66666667e-01 3.33333333e-01 9.17850462e-01] [6.66666667e-01 3.33333333e-01 7.48816205e-01] [3.33333333e-01 6.66666667e-01 2.51183795e-01] [3.33333333e-01 6.66666667e-01 8.21495379e-02]] cellpar = Cell([[7.265351073253425, -7.20428933012079e-18, 2.8877014042881368e-15], [-3.6326755366267127, 6.291978596849996, 9.44070150895277e-16], [9.270218843527494e-15, 6.653281216033134e-15, 38.59401536576241]]) forces = [[-9.29412261e-24 3.02952246e-24 -2.55356334e-09] [ 6.95699467e-24 -2.45123327e-24 2.55356334e-09] [-4.95374216e-24 3.60781165e-24 -2.55356334e-09] [ 3.95211590e-24 -3.02952246e-24 2.55356334e-09] [-5.62149300e-24 3.60781165e-24 -2.55356334e-09] [ 5.62149300e-24 -3.60781165e-24 2.55356334e-09]] stress = [ 2.71815028e-11 2.71815028e-11 1.12589467e-11 -8.94700908e-27 -1.10039563e-26 -1.64768972e-25] energy per atom = -2.8376601888010895 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0