element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 16:12:36 292.451481 183.0214 BFGS: 1 16:12:36 182.036595 96.7759 BFGS: 2 16:12:36 156.582010 79.1480 BFGS: 3 16:12:36 140.591417 69.9634 BFGS: 4 16:12:36 129.366884 70.9289 BFGS: 5 16:12:36 118.384281 60.1258 BFGS: 6 16:12:36 110.008437 54.3827 BFGS: 7 16:12:36 103.023367 49.7472 BFGS: 8 16:12:36 97.079022 45.8711 BFGS: 9 16:12:36 91.950077 42.5630 BFGS: 10 16:12:36 87.445578 39.6575 BFGS: 11 16:12:36 83.350977 36.9695 BFGS: 12 16:12:36 79.447169 34.3282 BFGS: 13 16:12:36 75.614280 31.6654 BFGS: 14 16:12:36 71.841631 29.0087 BFGS: 15 16:12:36 68.158389 26.4194 BFGS: 16 16:12:36 64.602435 23.9574 BFGS: 17 16:12:36 61.207476 21.6682 BFGS: 18 16:12:36 57.997011 19.5780 BFGS: 19 16:12:36 54.983196 17.6947 BFGS: 20 16:12:36 52.168683 16.0121 BFGS: 21 16:12:36 49.549753 14.5152 BFGS: 22 16:12:36 47.119313 13.1847 BFGS: 23 16:12:36 44.868488 12.0005 BFGS: 24 16:12:36 42.787912 10.9436 BFGS: 25 16:12:36 40.867880 9.9978 BFGS: 26 16:12:36 39.098349 9.1481 BFGS: 27 16:12:36 37.469139 8.3824 BFGS: 28 16:12:36 35.969886 7.6908 BFGS: 29 16:12:36 34.589821 7.0649 BFGS: 30 16:12:36 33.318536 6.4976 BFGS: 31 16:12:36 32.146287 5.9829 BFGS: 32 16:12:36 31.063821 5.6162 BFGS: 33 16:12:36 30.062507 5.2907 BFGS: 34 16:12:36 29.134316 4.9920 BFGS: 35 16:12:36 28.271964 4.7178 BFGS: 36 16:12:36 27.468924 4.4657 BFGS: 37 16:12:36 26.719328 4.2336 BFGS: 38 16:12:36 26.017923 4.0198 BFGS: 39 16:12:36 25.360019 3.8225 BFGS: 40 16:12:36 24.741418 3.6404 BFGS: 41 16:12:36 24.158294 3.4721 BFGS: 42 16:12:36 23.607334 3.3161 BFGS: 43 16:12:36 23.085607 3.1713 BFGS: 44 16:12:36 22.590503 3.0366 BFGS: 45 16:12:36 22.119696 2.9112 BFGS: 46 16:12:36 21.671111 2.7942 BFGS: 47 16:12:36 21.242897 2.6849 BFGS: 48 16:12:36 20.833385 2.5834 BFGS: 49 16:12:36 20.441123 2.4885 BFGS: 50 16:12:36 20.064791 2.3995 BFGS: 51 16:12:37 19.703193 2.3160 BFGS: 52 16:12:37 19.355254 2.2375 BFGS: 53 16:12:37 19.020009 2.1635 BFGS: 54 16:12:37 18.696580 2.0939 BFGS: 55 16:12:37 18.384140 2.0282 BFGS: 56 16:12:37 18.081946 1.9661 BFGS: 57 16:12:37 17.789313 1.9074 BFGS: 58 16:12:37 17.505658 1.8518 BFGS: 59 16:12:37 17.230455 1.7991 BFGS: 60 16:12:37 16.963228 1.7490 BFGS: 61 16:12:37 16.703512 1.7014 BFGS: 62 16:12:37 16.450842 1.6562 BFGS: 63 16:12:37 16.204823 1.6131 BFGS: 64 16:12:37 15.965096 1.5723 BFGS: 65 16:12:37 15.731300 1.5335 BFGS: 66 16:12:37 15.503160 1.4965 BFGS: 67 16:12:37 15.280426 1.4611 BFGS: 68 16:12:37 15.062869 1.4272 BFGS: 69 16:12:37 14.850279 1.3947 BFGS: 70 16:12:37 14.642462 1.3636 BFGS: 71 16:12:37 14.439242 1.3382 BFGS: 72 16:12:37 14.240394 1.3209 BFGS: 73 16:12:37 14.045653 1.3037 BFGS: 74 16:12:37 13.854878 1.2867 BFGS: 75 16:12:37 13.667941 1.2698 BFGS: 76 16:12:37 13.484724 1.2531 BFGS: 77 16:12:37 13.305304 1.2365 BFGS: 78 16:12:37 13.129635 1.2202 BFGS: 79 16:12:37 12.957575 1.2040 BFGS: 80 16:12:37 12.788946 1.1883 BFGS: 81 16:12:37 12.623489 1.1727 BFGS: 82 16:12:37 12.461080 1.1574 BFGS: 83 16:12:37 12.301602 1.1422 BFGS: 84 16:12:37 12.144970 1.1272 BFGS: 85 16:12:37 11.991103 1.1123 BFGS: 86 16:12:37 11.839920 1.0975 BFGS: 87 16:12:37 11.691308 1.0830 BFGS: 88 16:12:37 11.545167 1.0688 BFGS: 89 16:12:37 11.401436 1.0548 BFGS: 90 16:12:37 11.260055 1.0408 BFGS: 91 16:12:37 11.120969 1.0270 BFGS: 92 16:12:37 10.984124 1.0132 BFGS: 93 16:12:37 10.849411 0.9996 BFGS: 94 16:12:37 10.716705 0.9860 BFGS: 95 16:12:37 10.585917 0.9726 BFGS: 96 16:12:37 10.456965 0.9592 BFGS: 97 16:12:37 10.329802 0.9460 BFGS: 98 16:12:37 10.204393 0.9328 BFGS: 99 16:12:37 10.080688 0.9200 BFGS: 100 16:12:37 9.958635 0.9073 BFGS: 101 16:12:37 9.838202 0.8947 BFGS: 102 16:12:37 9.719363 0.8822 BFGS: 103 16:12:37 9.602088 0.8698 BFGS: 104 16:12:37 9.486353 0.8575 BFGS: 105 16:12:37 9.372132 0.8453 BFGS: 106 16:12:37 9.259403 0.8331 BFGS: 107 16:12:37 9.148143 0.8211 BFGS: 108 16:12:37 9.038331 0.8091 BFGS: 109 16:12:37 8.929937 0.7972 BFGS: 110 16:12:37 8.822924 0.7855 BFGS: 111 16:12:37 8.717273 0.7738 BFGS: 112 16:12:37 8.612967 0.7623 BFGS: 113 16:12:37 8.509987 0.7508 BFGS: 114 16:12:37 8.408315 0.7395 BFGS: 115 16:12:38 8.307875 0.7286 BFGS: 116 16:12:38 8.208633 0.7179 BFGS: 117 16:12:38 8.110632 0.7073 BFGS: 118 16:12:38 8.013873 0.6994 BFGS: 119 16:12:38 7.918338 0.6918 BFGS: 120 16:12:38 7.824012 0.6843 BFGS: 121 16:12:38 7.730883 0.6770 BFGS: 122 16:12:38 7.638913 0.6701 BFGS: 123 16:12:38 7.548077 0.6634 BFGS: 124 16:12:38 7.458361 0.6568 BFGS: 125 16:12:38 7.369744 0.6503 BFGS: 126 16:12:38 7.282156 0.6440 BFGS: 127 16:12:38 7.195574 0.6378 BFGS: 128 16:12:38 7.109989 0.6317 BFGS: 129 16:12:38 7.025395 0.6257 BFGS: 130 16:12:38 6.941784 0.6199 BFGS: 131 16:12:38 6.859150 0.6141 BFGS: 132 16:12:38 6.777490 0.6085 BFGS: 133 16:12:38 6.696797 0.6030 BFGS: 134 16:12:38 6.617070 0.5976 BFGS: 135 16:12:38 6.538306 0.5922 BFGS: 136 16:12:38 6.460503 0.5870 BFGS: 137 16:12:38 6.383661 0.5819 BFGS: 138 16:12:38 6.307770 0.5769 BFGS: 139 16:12:38 6.232816 0.5720 BFGS: 140 16:12:38 6.158801 0.5672 BFGS: 141 16:12:38 6.085725 0.5625 BFGS: 142 16:12:38 6.013593 0.5579 BFGS: 143 16:12:38 5.942395 0.5534 BFGS: 144 16:12:38 5.872123 0.5491 BFGS: 145 16:12:38 5.802781 0.5448 BFGS: 146 16:12:38 5.734375 0.5406 BFGS: 147 16:12:38 5.666910 0.5364 BFGS: 148 16:12:38 5.600391 0.5324 BFGS: 149 16:12:38 5.534825 0.5283 BFGS: 150 16:12:38 5.470208 0.5248 BFGS: 151 16:12:38 5.406491 0.5216 BFGS: 152 16:12:38 5.343677 0.5186 BFGS: 153 16:12:38 5.281773 0.5155 BFGS: 154 16:12:38 5.220788 0.5125 BFGS: 155 16:12:38 5.160728 0.5096 BFGS: 156 16:12:38 5.101601 0.5067 BFGS: 157 16:12:38 5.043414 0.5038 BFGS: 158 16:12:38 4.986176 0.5010 BFGS: 159 16:12:38 4.929893 0.4983 BFGS: 160 16:12:38 4.874571 0.4955 BFGS: 161 16:12:38 4.820218 0.4928 BFGS: 162 16:12:38 4.766839 0.4901 BFGS: 163 16:12:38 4.714441 0.4875 BFGS: 164 16:12:38 4.663028 0.4849 BFGS: 165 16:12:38 4.612604 0.4823 BFGS: 166 16:12:38 4.563176 0.4797 BFGS: 167 16:12:38 4.514744 0.4771 BFGS: 168 16:12:38 4.467313 0.4746 BFGS: 169 16:12:38 4.420885 0.4721 BFGS: 170 16:12:38 4.375460 0.4696 BFGS: 171 16:12:38 4.330970 0.4682 BFGS: 172 16:12:38 4.287242 0.4670 BFGS: 173 16:12:38 4.244240 0.4659 BFGS: 174 16:12:38 4.201969 0.4647 BFGS: 175 16:12:38 4.160373 0.4637 BFGS: 176 16:12:38 4.119419 0.4626 BFGS: 177 16:12:38 4.079108 0.4616 BFGS: 178 16:12:38 4.039441 0.4605 BFGS: 179 16:12:38 4.000417 0.4595 BFGS: 180 16:12:38 3.962036 0.4584 BFGS: 181 16:12:38 3.924296 0.4573 BFGS: 182 16:12:38 3.887196 0.4562 BFGS: 183 16:12:39 3.850731 0.4551 BFGS: 184 16:12:39 3.814897 0.4539 BFGS: 185 16:12:39 3.779690 0.4528 BFGS: 186 16:12:39 3.745105 0.4516 BFGS: 187 16:12:39 3.711133 0.4504 BFGS: 188 16:12:39 3.677770 0.4491 BFGS: 189 16:12:39 3.645005 0.4479 BFGS: 190 16:12:39 3.612831 0.4465 BFGS: 191 16:12:39 3.581238 0.4452 BFGS: 192 16:12:39 3.550215 0.4438 BFGS: 193 16:12:39 3.519747 0.4424 BFGS: 194 16:12:39 3.489816 0.4409 BFGS: 195 16:12:39 3.460410 0.4393 BFGS: 196 16:12:39 3.431516 0.4415 BFGS: 197 16:12:39 3.403120 0.4476 BFGS: 198 16:12:39 3.375207 0.4536 BFGS: 199 16:12:39 3.347763 0.4597 BFGS: 200 16:12:39 3.320772 0.4657 BFGS: 201 16:12:39 3.294219 0.4718 BFGS: 202 16:12:39 3.268087 0.4778 BFGS: 203 16:12:39 3.242359 0.4838 BFGS: 204 16:12:39 3.217019 0.4897 BFGS: 205 16:12:39 3.192049 0.4957 BFGS: 206 16:12:39 3.167432 0.5015 BFGS: 207 16:12:39 3.143151 0.5073 BFGS: 208 16:12:39 3.119188 0.5130 BFGS: 209 16:12:39 3.095526 0.5186 BFGS: 210 16:12:39 3.072145 0.5242 BFGS: 211 16:12:39 3.049030 0.5296 BFGS: 212 16:12:39 3.026161 0.5349 BFGS: 213 16:12:39 3.003522 0.5401 BFGS: 214 16:12:39 2.981094 0.5451 BFGS: 215 16:12:39 2.958860 0.5500 BFGS: 216 16:12:39 2.936803 0.5548 BFGS: 217 16:12:39 2.914905 0.5593 BFGS: 218 16:12:39 2.893150 0.5637 BFGS: 219 16:12:39 2.871522 0.5679 BFGS: 220 16:12:39 2.850003 0.5719 BFGS: 221 16:12:39 2.828577 0.5757 BFGS: 222 16:12:39 2.807230 0.5793 BFGS: 223 16:12:39 2.785945 0.5826 BFGS: 224 16:12:39 2.764708 0.5857 BFGS: 225 16:12:39 2.743505 0.5885 BFGS: 226 16:12:39 2.722322 0.5911 BFGS: 227 16:12:39 2.701147 0.5934 BFGS: 228 16:12:39 2.679966 0.5954 BFGS: 229 16:12:39 2.658769 0.5971 BFGS: 230 16:12:39 2.637545 0.5986 BFGS: 231 16:12:39 2.616281 0.5997 BFGS: 232 16:12:39 2.594970 0.6006 BFGS: 233 16:12:39 2.573603 0.6011 BFGS: 234 16:12:39 2.552171 0.6013 BFGS: 235 16:12:39 2.530668 0.6011 BFGS: 236 16:12:39 2.509089 0.6007 BFGS: 237 16:12:39 2.487430 0.5999 BFGS: 238 16:12:39 2.465686 0.5987 BFGS: 239 16:12:39 2.443856 0.5973 BFGS: 240 16:12:39 2.421938 0.5954 BFGS: 241 16:12:39 2.399934 0.5933 BFGS: 242 16:12:39 2.377844 0.5908 BFGS: 243 16:12:39 2.355670 0.5879 BFGS: 244 16:12:39 2.333418 0.5847 BFGS: 245 16:12:39 2.311091 0.5812 BFGS: 246 16:12:39 2.288695 0.5773 BFGS: 247 16:12:39 2.266230 0.5731 BFGS: 248 16:12:39 2.243691 0.5686 BFGS: 249 16:12:39 2.221005 0.5647 BFGS: 250 16:12:39 2.197928 0.5609 BFGS: 251 16:12:39 2.174434 0.5567 BFGS: 252 16:12:39 2.150536 0.5523 BFGS: 253 16:12:39 2.126244 0.5475 BFGS: 254 16:12:39 2.101573 0.5425 BFGS: 255 16:12:39 2.076536 0.5372 BFGS: 256 16:12:39 2.051150 0.5317 BFGS: 257 16:12:39 2.025432 0.5259 BFGS: 258 16:12:39 1.999400 0.5199 BFGS: 259 16:12:39 1.973072 0.5137 BFGS: 260 16:12:39 1.946469 0.5073 BFGS: 261 16:12:39 1.919612 0.5007 BFGS: 262 16:12:39 1.892523 0.4939 BFGS: 263 16:12:39 1.865225 0.4870 BFGS: 264 16:12:39 1.837741 0.4800 BFGS: 265 16:12:39 1.810095 0.4728 BFGS: 266 16:12:39 1.782311 0.4655 BFGS: 267 16:12:39 1.754414 0.4581 BFGS: 268 16:12:39 1.726437 0.4508 BFGS: 269 16:12:39 1.698423 0.4435 BFGS: 270 16:12:39 1.670405 0.4362 BFGS: 271 16:12:39 1.642356 0.4288 BFGS: 272 16:12:39 1.614309 0.4215 BFGS: 273 16:12:39 1.586304 0.4142 BFGS: 274 16:12:39 1.558359 0.4065 BFGS: 275 16:12:39 1.530444 0.3986 BFGS: 276 16:12:39 1.502576 0.3908 BFGS: 277 16:12:39 1.474777 0.3830 BFGS: 278 16:12:39 1.447071 0.3752 BFGS: 279 16:12:39 1.419477 0.3674 BFGS: 280 16:12:39 1.391992 0.3596 BFGS: 281 16:12:39 1.364631 0.3519 BFGS: 282 16:12:39 1.337413 0.3443 BFGS: 283 16:12:39 1.310355 0.3367 BFGS: 284 16:12:39 1.283475 0.3293 BFGS: 285 16:12:39 1.256789 0.3220 BFGS: 286 16:12:39 1.230313 0.3147 BFGS: 287 16:12:39 1.204060 0.3076 BFGS: 288 16:12:39 1.178044 0.3006 BFGS: 289 16:12:39 1.152278 0.2952 BFGS: 290 16:12:39 1.126774 0.2918 BFGS: 291 16:12:39 1.101543 0.2884 BFGS: 292 16:12:39 1.076595 0.2850 BFGS: 293 16:12:39 1.051939 0.2816 BFGS: 294 16:12:39 1.027585 0.2782 BFGS: 295 16:12:39 1.003542 0.2748 BFGS: 296 16:12:39 0.979816 0.2714 BFGS: 297 16:12:39 0.956414 0.2680 BFGS: 298 16:12:39 0.933344 0.2647 BFGS: 299 16:12:39 0.910612 0.2613 BFGS: 300 16:12:39 0.888223 0.2580 BFGS: 301 16:12:39 0.866182 0.2547 BFGS: 302 16:12:39 0.844494 0.2514 BFGS: 303 16:12:39 0.823163 0.2481 BFGS: 304 16:12:39 0.802193 0.2448 BFGS: 305 16:12:39 0.781589 0.2415 BFGS: 306 16:12:39 0.761333 0.2383 BFGS: 307 16:12:39 0.741410 0.2350 BFGS: 308 16:12:39 0.721822 0.2318 BFGS: 309 16:12:39 0.702566 0.2285 BFGS: 310 16:12:39 0.683626 0.2252 BFGS: 311 16:12:39 0.664999 0.2219 BFGS: 312 16:12:39 0.646686 0.2186 BFGS: 313 16:12:39 0.628687 0.2154 BFGS: 314 16:12:39 0.611001 0.2122 BFGS: 315 16:12:39 0.593629 0.2091 BFGS: 316 16:12:39 0.576569 0.2059 BFGS: 317 16:12:39 0.559822 0.2029 BFGS: 318 16:12:39 0.543387 0.1998 BFGS: 319 16:12:39 0.527263 0.1968 BFGS: 320 16:12:39 0.511450 0.1938 BFGS: 321 16:12:39 0.495947 0.1908 BFGS: 322 16:12:39 0.480753 0.1879 BFGS: 323 16:12:39 0.465865 0.1850 BFGS: 324 16:12:39 0.451278 0.1821 BFGS: 325 16:12:39 0.436992 0.1793 BFGS: 326 16:12:39 0.423006 0.1765 BFGS: 327 16:12:39 0.409321 0.1734 BFGS: 328 16:12:39 0.395951 0.1699 BFGS: 329 16:12:39 0.382897 0.1665 BFGS: 330 16:12:39 0.370158 0.1630 BFGS: 331 16:12:39 0.357734 0.1596 BFGS: 332 16:12:39 0.345623 0.1562 BFGS: 333 16:12:39 0.333823 0.1529 BFGS: 334 16:12:39 0.322339 0.1495 BFGS: 335 16:12:39 0.311180 0.1462 BFGS: 336 16:12:39 0.300343 0.1428 BFGS: 337 16:12:39 0.289829 0.1395 BFGS: 338 16:12:39 0.279636 0.1362 BFGS: 339 16:12:39 0.269762 0.1330 BFGS: 340 16:12:39 0.260208 0.1297 BFGS: 341 16:12:39 0.250970 0.1264 BFGS: 342 16:12:39 0.242049 0.1232 BFGS: 343 16:12:39 0.233444 0.1200 BFGS: 344 16:12:39 0.225152 0.1167 BFGS: 345 16:12:39 0.217173 0.1135 BFGS: 346 16:12:39 0.209507 0.1103 BFGS: 347 16:12:39 0.202151 0.1072 BFGS: 348 16:12:39 0.195104 0.1040 BFGS: 349 16:12:39 0.188366 0.1008 BFGS: 350 16:12:39 0.181936 0.0977 BFGS: 351 16:12:39 0.175812 0.0945 BFGS: 352 16:12:39 0.169993 0.0914 BFGS: 353 16:12:39 0.164472 0.0883 BFGS: 354 16:12:39 0.159207 0.0852 BFGS: 355 16:12:39 0.154192 0.0821 BFGS: 356 16:12:39 0.149427 0.0791 BFGS: 357 16:12:39 0.144913 0.0760 BFGS: 358 16:12:39 0.140649 0.0730 BFGS: 359 16:12:39 0.136637 0.0700 BFGS: 360 16:12:39 0.132875 0.0670 BFGS: 361 16:12:39 0.129365 0.0641 BFGS: 362 16:12:39 0.126106 0.0611 BFGS: 363 16:12:39 0.123098 0.0582 BFGS: 364 16:12:39 0.120343 0.0554 BFGS: 365 16:12:39 0.117839 0.0526 BFGS: 366 16:12:40 0.115581 0.0495 BFGS: 367 16:12:40 0.113530 0.0459 BFGS: 368 16:12:40 0.111674 0.0424 BFGS: 369 16:12:40 0.110013 0.0390 BFGS: 370 16:12:40 0.108544 0.0375 BFGS: 371 16:12:40 0.107217 0.0360 BFGS: 372 16:12:40 0.105962 0.0346 BFGS: 373 16:12:40 0.104778 0.0346 BFGS: 374 16:12:40 0.103664 0.0346 BFGS: 375 16:12:40 0.102619 0.0345 BFGS: 376 16:12:40 0.101642 0.0345 BFGS: 377 16:12:40 0.100733 0.0345 BFGS: 378 16:12:40 0.099892 0.0344 BFGS: 379 16:12:40 0.099116 0.0343 BFGS: 380 16:12:40 0.098406 0.0342 BFGS: 381 16:12:40 0.097734 0.0344 BFGS: 382 16:12:40 0.097062 0.0345 BFGS: 383 16:12:40 0.096389 0.0347 BFGS: 384 16:12:40 0.095716 0.0348 BFGS: 385 16:12:40 0.095042 0.0349 BFGS: 386 16:12:40 0.094369 0.0350 BFGS: 387 16:12:40 0.093699 0.0351 BFGS: 388 16:12:40 0.093031 0.0351 BFGS: 389 16:12:40 0.092353 0.0352 BFGS: 390 16:12:40 0.091657 0.0352 BFGS: 391 16:12:40 0.090945 0.0352 BFGS: 392 16:12:40 0.090216 0.0352 BFGS: 393 16:12:40 0.089474 0.0352 BFGS: 394 16:12:40 0.088719 0.0351 BFGS: 395 16:12:40 0.087954 0.0350 BFGS: 396 16:12:40 0.087178 0.0349 BFGS: 397 16:12:40 0.086395 0.0348 BFGS: 398 16:12:40 0.085607 0.0346 BFGS: 399 16:12:40 0.084815 0.0344 BFGS: 400 16:12:40 0.084021 0.0342 BFGS: 401 16:12:40 0.083227 0.0353 BFGS: 402 16:12:40 0.082430 0.0365 BFGS: 403 16:12:40 0.081619 0.0377 BFGS: 404 16:12:40 0.080796 0.0389 BFGS: 405 16:12:40 0.079965 0.0402 BFGS: 406 16:12:40 0.079128 0.0415 BFGS: 407 16:12:40 0.078288 0.0429 BFGS: 408 16:12:40 0.077449 0.0442 BFGS: 409 16:12:40 0.076613 0.0456 BFGS: 410 16:12:40 0.075783 0.0471 BFGS: 411 16:12:40 0.074964 0.0485 BFGS: 412 16:12:40 0.074157 0.0500 BFGS: 413 16:12:40 0.073366 0.0514 BFGS: 414 16:12:40 0.072595 0.0529 BFGS: 415 16:12:40 0.071873 0.0544 BFGS: 416 16:12:40 0.071218 0.0559 BFGS: 417 16:12:40 0.070632 0.0573 BFGS: 418 16:12:40 0.070118 0.0588 BFGS: 419 16:12:40 0.069678 0.0602 BFGS: 420 16:12:40 0.069312 0.0617 BFGS: 421 16:12:40 0.069019 0.0630 BFGS: 422 16:12:40 0.068785 0.0636 BFGS: 423 16:12:40 0.068574 0.0636 BFGS: 424 16:12:40 0.068387 0.0634 BFGS: 425 16:12:40 0.068220 0.0633 BFGS: 426 16:12:40 0.068064 0.0631 BFGS: 427 16:12:40 0.067907 0.0628 BFGS: 428 16:12:40 0.067730 0.0625 BFGS: 429 16:12:40 0.067481 0.0621 BFGS: 430 16:12:40 0.067235 0.0617 BFGS: 431 16:12:40 0.066991 0.0612 BFGS: 432 16:12:40 0.066748 0.0607 BFGS: 433 16:12:40 0.066505 0.0603 BFGS: 434 16:12:40 0.066262 0.0597 BFGS: 435 16:12:40 0.066029 0.0587 BFGS: 436 16:12:40 0.065762 0.0575 BFGS: 437 16:12:40 0.065441 0.0563 BFGS: 438 16:12:40 0.065049 0.0549 BFGS: 439 16:12:40 0.064569 0.0535 BFGS: 440 16:12:40 0.063983 0.0520 BFGS: 441 16:12:40 0.063268 0.0504 BFGS: 442 16:12:40 0.062403 0.0487 BFGS: 443 16:12:40 0.061360 0.0469 BFGS: 444 16:12:40 0.060111 0.0449 BFGS: 445 16:12:40 0.058623 0.0429 BFGS: 446 16:12:40 0.056863 0.0408 BFGS: 447 16:12:40 0.054797 0.0385 BFGS: 448 16:12:40 0.052393 0.0362 BFGS: 449 16:12:40 0.049627 0.0338 BFGS: 450 16:12:40 0.046492 0.0313 BFGS: 451 16:12:40 0.043007 0.0288 BFGS: 452 16:12:40 0.039225 0.0263 BFGS: 453 16:12:40 0.035232 0.0239 BFGS: 454 16:12:40 0.031143 0.0215 BFGS: 455 16:12:40 0.027321 0.0195 BFGS: 456 16:12:40 0.023893 0.0185 BFGS: 457 16:12:40 0.020844 0.0176 BFGS: 458 16:12:40 0.018130 0.0168 BFGS: 459 16:12:40 0.015759 0.0152 BFGS: 460 16:12:40 0.013671 0.0136 BFGS: 461 16:12:40 0.011876 0.0120 BFGS: 462 16:12:40 0.010460 0.0107 BFGS: 463 16:12:40 0.009465 0.0098 BFGS: 464 16:12:40 0.008975 0.0130 BFGS: 465 16:12:40 0.008837 0.0161 BFGS: 466 16:12:40 0.008797 0.0168 BFGS: 467 16:12:40 0.008697 0.0170 BFGS: 468 16:12:40 0.008624 0.0169 BFGS: 469 16:12:40 0.008572 0.0170 BFGS: 470 16:12:40 0.008527 0.0172 BFGS: 471 16:12:40 0.008474 0.0175 BFGS: 472 16:12:40 0.008402 0.0178 BFGS: 473 16:12:40 0.008301 0.0182 BFGS: 474 16:12:40 0.008162 0.0186 BFGS: 475 16:12:40 0.007978 0.0190 BFGS: 476 16:12:40 0.007742 0.0193 BFGS: 477 16:12:40 0.007448 0.0195 BFGS: 478 16:12:40 0.007118 0.0195 BFGS: 479 16:12:40 0.006712 0.0191 BFGS: 480 16:12:40 0.006183 0.0183 BFGS: 481 16:12:40 0.005488 0.0169 BFGS: 482 16:12:40 0.004762 0.0150 BFGS: 483 16:12:40 0.004080 0.0147 BFGS: 484 16:12:40 0.003493 0.0148 BFGS: 485 16:12:40 0.003130 0.0145 BFGS: 486 16:12:40 0.002902 0.0141 BFGS: 487 16:12:40 0.002756 0.0136 BFGS: 488 16:12:40 0.002667 0.0130 BFGS: 489 16:12:40 0.002620 0.0123 BFGS: 490 16:12:40 0.002606 0.0118 BFGS: 491 16:12:40 0.002602 0.0116 BFGS: 492 16:12:40 0.002587 0.0111 BFGS: 493 16:12:40 0.002568 0.0108 BFGS: 494 16:12:40 0.002516 0.0101 BFGS: 495 16:12:40 0.002402 0.0090 BFGS: 496 16:12:40 0.002131 0.0065 BFGS: 497 16:12:40 0.001804 0.0057 BFGS: 498 16:12:40 0.001478 0.0050 BFGS: 499 16:12:40 0.001232 0.0049 BFGS: 500 16:12:40 0.000992 0.0047 BFGS: 501 16:12:40 0.000795 0.0048 BFGS: 502 16:12:40 0.000620 0.0048 BFGS: 503 16:12:40 0.000477 0.0048 BFGS: 504 16:12:40 0.000365 0.0047 BFGS: 505 16:12:40 0.000275 0.0041 BFGS: 506 16:12:40 0.000204 0.0036 BFGS: 507 16:12:40 0.000143 0.0030 BFGS: 508 16:12:40 0.000092 0.0024 BFGS: 509 16:12:40 0.000052 0.0018 BFGS: 510 16:12:40 0.000023 0.0012 BFGS: 511 16:12:40 0.000006 0.0006 BFGS: 512 16:12:40 0.000000 0.0000 BFGS: 513 16:12:40 0.000000 0.0000 BFGS: 514 16:12:40 0.000000 0.0000 BFGS: 515 16:12:40 0.000000 0.0000 Minimization converged after 515 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 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'] basis = [[3.14665720e-01 0.00000000e+00 7.78838161e-01] [6.85334280e-01 1.00000000e+00 2.21161839e-01] [8.14665720e-01 5.00000000e-01 7.78838161e-01] [1.85334280e-01 5.00000000e-01 2.21161839e-01] [1.93030529e-01 4.14887310e-18 1.28007797e-01] [8.06969471e-01 1.00000000e+00 8.71992203e-01] [6.93030529e-01 5.00000000e-01 1.28007797e-01] [3.06969471e-01 5.00000000e-01 8.71992203e-01] [5.61602132e-01 7.19893306e-01 3.20140383e-01] [4.38397868e-01 7.19893306e-01 6.79859617e-01] [6.16021323e-02 2.19893306e-01 3.20140383e-01] [9.38397868e-01 2.19893306e-01 6.79859617e-01] [4.38397868e-01 2.80106694e-01 6.79859617e-01] [5.61602132e-01 2.80106694e-01 3.20140383e-01] [9.38397868e-01 7.80106694e-01 6.79859617e-01] [6.16021323e-02 7.80106694e-01 3.20140383e-01]] cellpar = Cell([[23.67996717619727, 2.501054171628376e-15, 1.5656954207739675], [1.3197474480741374e-15, 15.066975319530249, 3.126322686117124e-14], [-5.498924695866244, 1.7657640805960954e-14, 8.236858579378653]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0