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 16:21:42 292.451481 183.021418 BFGS: 1 16:21:42 182.036595 96.775930 BFGS: 2 16:21:42 156.582010 79.147976 BFGS: 3 16:21:42 140.591417 69.963364 BFGS: 4 16:21:42 129.366884 70.928868 BFGS: 5 16:21:42 118.384281 60.125758 BFGS: 6 16:21:43 110.008437 54.382681 BFGS: 7 16:21:43 103.023367 49.747180 BFGS: 8 16:21:43 97.079022 45.871138 BFGS: 9 16:21:43 91.950077 42.562979 BFGS: 10 16:21:44 87.445578 39.657454 BFGS: 11 16:21:44 83.350977 36.969493 BFGS: 12 16:21:44 79.447169 34.328207 BFGS: 13 16:21:44 75.614280 31.665368 BFGS: 14 16:21:44 71.841631 29.008661 BFGS: 15 16:21:44 68.158389 26.419367 BFGS: 16 16:21:44 64.602435 23.957381 BFGS: 17 16:21:45 61.207476 21.668168 BFGS: 18 16:21:45 57.997011 19.577960 BFGS: 19 16:21:45 54.983196 17.694657 BFGS: 20 16:21:45 52.168683 16.012071 BFGS: 21 16:21:46 49.549753 14.515161 BFGS: 22 16:21:46 47.119313 13.184720 BFGS: 23 16:21:46 44.868488 12.000541 BFGS: 24 16:21:46 42.787912 10.943610 BFGS: 25 16:21:46 40.867880 9.997812 BFGS: 26 16:21:46 39.098349 9.148054 BFGS: 27 16:21:46 37.469139 8.382374 BFGS: 28 16:21:46 35.969886 7.690793 BFGS: 29 16:21:46 34.589821 7.064906 BFGS: 30 16:21:47 33.318536 6.497639 BFGS: 31 16:21:47 32.146287 5.982919 BFGS: 32 16:21:47 31.063821 5.616221 BFGS: 33 16:21:47 30.062507 5.290693 BFGS: 34 16:21:47 29.134316 4.992023 BFGS: 35 16:21:47 28.271964 4.717758 BFGS: 36 16:21:48 27.468924 4.465650 BFGS: 37 16:21:48 26.719328 4.233632 BFGS: 38 16:21:48 26.017923 4.019820 BFGS: 39 16:21:48 25.360019 3.822505 BFGS: 40 16:21:48 24.741418 3.640432 BFGS: 41 16:21:48 24.158294 3.472142 BFGS: 42 16:21:48 23.607334 3.316139 BFGS: 43 16:21:49 23.085607 3.171301 BFGS: 44 16:21:49 22.590503 3.036620 BFGS: 45 16:21:49 22.119696 2.911191 BFGS: 46 16:21:50 21.671111 2.794202 BFGS: 47 16:21:50 21.242897 2.684922 BFGS: 48 16:21:50 20.833385 2.583404 BFGS: 49 16:21:50 20.441123 2.488505 BFGS: 50 16:21:50 20.064791 2.399533 BFGS: 51 16:21:50 19.703193 2.316001 BFGS: 52 16:21:50 19.355254 2.237471 BFGS: 53 16:21:51 19.020009 2.163547 BFGS: 54 16:21:51 18.696580 2.093893 BFGS: 55 16:21:51 18.384140 2.028177 BFGS: 56 16:21:51 18.081946 1.966120 BFGS: 57 16:21:51 17.789313 1.907411 BFGS: 58 16:21:51 17.505658 1.851802 BFGS: 59 16:21:51 17.230455 1.799066 BFGS: 60 16:21:51 16.963228 1.748999 BFGS: 61 16:21:51 16.703512 1.701414 BFGS: 62 16:21:51 16.450842 1.656151 BFGS: 63 16:21:51 16.204823 1.613051 BFGS: 64 16:21:51 15.965096 1.572266 BFGS: 65 16:21:51 15.731300 1.533505 BFGS: 66 16:21:51 15.503160 1.496482 BFGS: 67 16:21:51 15.280426 1.461082 BFGS: 68 16:21:51 15.062869 1.427199 BFGS: 69 16:21:51 14.850279 1.394737 BFGS: 70 16:21:52 14.642462 1.363644 BFGS: 71 16:21:52 14.439242 1.338185 BFGS: 72 16:21:52 14.240394 1.320856 BFGS: 73 16:21:52 14.045653 1.303696 BFGS: 74 16:21:52 13.854878 1.286677 BFGS: 75 16:21:52 13.667941 1.269798 BFGS: 76 16:21:52 13.484724 1.253056 BFGS: 77 16:21:52 13.305304 1.236498 BFGS: 78 16:21:52 13.129635 1.220194 BFGS: 79 16:21:53 12.957575 1.204043 BFGS: 80 16:21:53 12.788946 1.188266 BFGS: 81 16:21:53 12.623489 1.172705 BFGS: 82 16:21:53 12.461080 1.157398 BFGS: 83 16:21:53 12.301602 1.142224 BFGS: 84 16:21:53 12.144970 1.127176 BFGS: 85 16:21:53 11.991103 1.112253 BFGS: 86 16:21:54 11.839920 1.097457 BFGS: 87 16:21:54 11.691308 1.083003 BFGS: 88 16:21:54 11.545167 1.068832 BFGS: 89 16:21:54 11.401436 1.054770 BFGS: 90 16:21:54 11.260055 1.040815 BFGS: 91 16:21:54 11.120969 1.026966 BFGS: 92 16:21:54 10.984124 1.013221 BFGS: 93 16:21:54 10.849411 0.999577 BFGS: 94 16:21:55 10.716705 0.986034 BFGS: 95 16:21:55 10.585917 0.972589 BFGS: 96 16:21:55 10.456965 0.959241 BFGS: 97 16:21:55 10.329802 0.945987 BFGS: 98 16:21:55 10.204393 0.932828 BFGS: 99 16:21:56 10.080688 0.920011 BFGS: 100 16:21:56 9.958635 0.907334 BFGS: 101 16:21:56 9.838202 0.894746 BFGS: 102 16:21:56 9.719363 0.882246 BFGS: 103 16:21:56 9.602088 0.869833 BFGS: 104 16:21:56 9.486353 0.857508 BFGS: 105 16:21:57 9.372132 0.845270 BFGS: 106 16:21:57 9.259403 0.833118 BFGS: 107 16:21:57 9.148143 0.821054 BFGS: 108 16:21:57 9.038331 0.809076 BFGS: 109 16:21:57 8.929937 0.797237 BFGS: 110 16:21:58 8.822924 0.785490 BFGS: 111 16:21:58 8.717273 0.773831 BFGS: 112 16:21:58 8.612967 0.762258 BFGS: 113 16:21:59 8.509987 0.750773 BFGS: 114 16:21:59 8.408315 0.739508 BFGS: 115 16:21:59 8.307875 0.728623 BFGS: 116 16:21:59 8.208633 0.717870 BFGS: 117 16:22:00 8.110632 0.707263 BFGS: 118 16:22:00 8.013873 0.699353 BFGS: 119 16:22:00 7.918338 0.691761 BFGS: 120 16:22:00 7.824012 0.684311 BFGS: 121 16:22:00 7.730883 0.677027 BFGS: 122 16:22:00 7.638913 0.670146 BFGS: 123 16:22:00 7.548077 0.663396 BFGS: 124 16:22:00 7.458361 0.656774 BFGS: 125 16:22:01 7.369744 0.650301 BFGS: 126 16:22:01 7.282156 0.643978 BFGS: 127 16:22:01 7.195574 0.637777 BFGS: 128 16:22:01 7.109989 0.631695 BFGS: 129 16:22:01 7.025395 0.625729 BFGS: 130 16:22:01 6.941784 0.619878 BFGS: 131 16:22:02 6.859150 0.614137 BFGS: 132 16:22:02 6.777490 0.608506 BFGS: 133 16:22:02 6.696797 0.602979 BFGS: 134 16:22:02 6.617070 0.597556 BFGS: 135 16:22:02 6.538306 0.592233 BFGS: 136 16:22:02 6.460503 0.587007 BFGS: 137 16:22:02 6.383661 0.581875 BFGS: 138 16:22:02 6.307770 0.576891 BFGS: 139 16:22:02 6.232816 0.572010 BFGS: 140 16:22:03 6.158801 0.567217 BFGS: 141 16:22:03 6.085725 0.562508 BFGS: 142 16:22:03 6.013593 0.557882 BFGS: 143 16:22:03 5.942395 0.553437 BFGS: 144 16:22:03 5.872123 0.549075 BFGS: 145 16:22:03 5.802781 0.544789 BFGS: 146 16:22:03 5.734375 0.540575 BFGS: 147 16:22:03 5.666910 0.536431 BFGS: 148 16:22:04 5.600391 0.532353 BFGS: 149 16:22:04 5.534825 0.528340 BFGS: 150 16:22:04 5.470208 0.524798 BFGS: 151 16:22:04 5.406491 0.521648 BFGS: 152 16:22:04 5.343677 0.518555 BFGS: 153 16:22:04 5.281773 0.515515 BFGS: 154 16:22:04 5.220788 0.512527 BFGS: 155 16:22:04 5.160728 0.509586 BFGS: 156 16:22:05 5.101601 0.506691 BFGS: 157 16:22:05 5.043414 0.503838 BFGS: 158 16:22:05 4.986176 0.501026 BFGS: 159 16:22:05 4.929893 0.498251 BFGS: 160 16:22:05 4.874571 0.495512 BFGS: 161 16:22:05 4.820218 0.492806 BFGS: 162 16:22:05 4.766839 0.490130 BFGS: 163 16:22:05 4.714441 0.487483 BFGS: 164 16:22:05 4.663028 0.484863 BFGS: 165 16:22:05 4.612604 0.482266 BFGS: 166 16:22:05 4.563176 0.479692 BFGS: 167 16:22:05 4.514744 0.477137 BFGS: 168 16:22:05 4.467313 0.474601 BFGS: 169 16:22:05 4.420885 0.472081 BFGS: 170 16:22:05 4.375460 0.469576 BFGS: 171 16:22:06 4.330970 0.468153 BFGS: 172 16:22:06 4.287242 0.467004 BFGS: 173 16:22:06 4.244240 0.465856 BFGS: 174 16:22:06 4.201969 0.464716 BFGS: 175 16:22:06 4.160373 0.463675 BFGS: 176 16:22:06 4.119419 0.462632 BFGS: 177 16:22:06 4.079108 0.461585 BFGS: 178 16:22:06 4.039441 0.460532 BFGS: 179 16:22:07 4.000417 0.459470 BFGS: 180 16:22:07 3.962036 0.458397 BFGS: 181 16:22:07 3.924296 0.457310 BFGS: 182 16:22:07 3.887196 0.456208 BFGS: 183 16:22:08 3.850731 0.455088 BFGS: 184 16:22:08 3.814897 0.453948 BFGS: 185 16:22:08 3.779690 0.452784 BFGS: 186 16:22:08 3.745105 0.451596 BFGS: 187 16:22:08 3.711133 0.450379 BFGS: 188 16:22:09 3.677770 0.449132 BFGS: 189 16:22:09 3.645005 0.447852 BFGS: 190 16:22:09 3.612831 0.446537 BFGS: 191 16:22:09 3.581238 0.445183 BFGS: 192 16:22:09 3.550215 0.443789 BFGS: 193 16:22:09 3.519747 0.442351 BFGS: 194 16:22:10 3.489816 0.440866 BFGS: 195 16:22:10 3.460410 0.439330 BFGS: 196 16:22:10 3.431516 0.441540 BFGS: 197 16:22:10 3.403120 0.447574 BFGS: 198 16:22:10 3.375207 0.453621 BFGS: 199 16:22:10 3.347763 0.459675 BFGS: 200 16:22:10 3.320772 0.465727 BFGS: 201 16:22:10 3.294219 0.471768 BFGS: 202 16:22:11 3.268087 0.477790 BFGS: 203 16:22:11 3.242359 0.483784 BFGS: 204 16:22:11 3.217019 0.489740 BFGS: 205 16:22:11 3.192049 0.495650 BFGS: 206 16:22:11 3.167432 0.501504 BFGS: 207 16:22:11 3.143151 0.507293 BFGS: 208 16:22:12 3.119188 0.513006 BFGS: 209 16:22:12 3.095526 0.518634 BFGS: 210 16:22:12 3.072145 0.524166 BFGS: 211 16:22:12 3.049030 0.529593 BFGS: 212 16:22:13 3.026161 0.534903 BFGS: 213 16:22:13 3.003522 0.540087 BFGS: 214 16:22:13 2.981094 0.545134 BFGS: 215 16:22:14 2.958860 0.550033 BFGS: 216 16:22:14 2.936803 0.554773 BFGS: 217 16:22:14 2.914905 0.559343 BFGS: 218 16:22:14 2.893150 0.563734 BFGS: 219 16:22:14 2.871522 0.567932 BFGS: 220 16:22:14 2.850003 0.571929 BFGS: 221 16:22:14 2.828577 0.575713 BFGS: 222 16:22:15 2.807230 0.579275 BFGS: 223 16:22:15 2.785945 0.582602 BFGS: 224 16:22:15 2.764708 0.585687 BFGS: 225 16:22:15 2.743505 0.588518 BFGS: 226 16:22:15 2.722322 0.591086 BFGS: 227 16:22:16 2.701147 0.593384 BFGS: 228 16:22:16 2.679966 0.595406 BFGS: 229 16:22:16 2.658769 0.597142 BFGS: 230 16:22:16 2.637545 0.598585 BFGS: 231 16:22:17 2.616281 0.599726 BFGS: 232 16:22:17 2.594970 0.600559 BFGS: 233 16:22:17 2.573603 0.601075 BFGS: 234 16:22:17 2.552171 0.601270 BFGS: 235 16:22:17 2.530668 0.601137 BFGS: 236 16:22:17 2.509089 0.600673 BFGS: 237 16:22:17 2.487430 0.599873 BFGS: 238 16:22:17 2.465686 0.598733 BFGS: 239 16:22:17 2.443856 0.597253 BFGS: 240 16:22:17 2.421938 0.595430 BFGS: 241 16:22:17 2.399934 0.593263 BFGS: 242 16:22:17 2.377844 0.590754 BFGS: 243 16:22:17 2.355670 0.587903 BFGS: 244 16:22:17 2.333418 0.584713 BFGS: 245 16:22:18 2.311091 0.581187 BFGS: 246 16:22:18 2.288695 0.577329 BFGS: 247 16:22:18 2.266230 0.573143 BFGS: 248 16:22:18 2.243691 0.568636 BFGS: 249 16:22:18 2.221005 0.564711 BFGS: 250 16:22:18 2.197928 0.560862 BFGS: 251 16:22:18 2.174434 0.556708 BFGS: 252 16:22:18 2.150536 0.552258 BFGS: 253 16:22:18 2.126244 0.547522 BFGS: 254 16:22:19 2.101573 0.542509 BFGS: 255 16:22:19 2.076536 0.537231 BFGS: 256 16:22:19 2.051150 0.531700 BFGS: 257 16:22:19 2.025432 0.525928 BFGS: 258 16:22:19 1.999400 0.519930 BFGS: 259 16:22:19 1.973072 0.513717 BFGS: 260 16:22:19 1.946469 0.507305 BFGS: 261 16:22:19 1.919612 0.500708 BFGS: 262 16:22:19 1.892523 0.493942 BFGS: 263 16:22:19 1.865225 0.487020 BFGS: 264 16:22:19 1.837741 0.479959 BFGS: 265 16:22:20 1.810095 0.472774 BFGS: 266 16:22:20 1.782311 0.465479 BFGS: 267 16:22:20 1.754414 0.458091 BFGS: 268 16:22:20 1.726437 0.450763 BFGS: 269 16:22:20 1.698423 0.443454 BFGS: 270 16:22:20 1.670405 0.436164 BFGS: 271 16:22:21 1.642356 0.428815 BFGS: 272 16:22:21 1.614309 0.421509 BFGS: 273 16:22:21 1.586304 0.414173 BFGS: 274 16:22:21 1.558359 0.406540 BFGS: 275 16:22:21 1.530444 0.398642 BFGS: 276 16:22:22 1.502576 0.390779 BFGS: 277 16:22:22 1.474777 0.382963 BFGS: 278 16:22:22 1.447071 0.375204 BFGS: 279 16:22:22 1.419477 0.367432 BFGS: 280 16:22:22 1.391992 0.359637 BFGS: 281 16:22:22 1.364631 0.351920 BFGS: 282 16:22:23 1.337413 0.344288 BFGS: 283 16:22:23 1.310355 0.336747 BFGS: 284 16:22:23 1.283475 0.329304 BFGS: 285 16:22:23 1.256789 0.321965 BFGS: 286 16:22:23 1.230313 0.314735 BFGS: 287 16:22:23 1.204060 0.307617 BFGS: 288 16:22:23 1.178044 0.300617 BFGS: 289 16:22:24 1.152278 0.295221 BFGS: 290 16:22:24 1.126774 0.291809 BFGS: 291 16:22:24 1.101543 0.288398 BFGS: 292 16:22:24 1.076595 0.284989 BFGS: 293 16:22:24 1.051939 0.281585 BFGS: 294 16:22:24 1.027585 0.278186 BFGS: 295 16:22:24 1.003542 0.274795 BFGS: 296 16:22:24 0.979816 0.271412 BFGS: 297 16:22:24 0.956414 0.268039 BFGS: 298 16:22:24 0.933344 0.264677 BFGS: 299 16:22:24 0.910612 0.261326 BFGS: 300 16:22:24 0.888223 0.257988 BFGS: 301 16:22:24 0.866182 0.254662 BFGS: 302 16:22:24 0.844494 0.251351 BFGS: 303 16:22:24 0.823163 0.248053 BFGS: 304 16:22:24 0.802193 0.244771 BFGS: 305 16:22:24 0.781589 0.241503 BFGS: 306 16:22:24 0.761333 0.238251 BFGS: 307 16:22:24 0.741410 0.235008 BFGS: 308 16:22:24 0.721822 0.231774 BFGS: 309 16:22:24 0.702566 0.228482 BFGS: 310 16:22:24 0.683626 0.225153 BFGS: 311 16:22:24 0.664999 0.221862 BFGS: 312 16:22:24 0.646686 0.218607 BFGS: 313 16:22:24 0.628687 0.215387 BFGS: 314 16:22:24 0.611001 0.212203 BFGS: 315 16:22:24 0.593629 0.209054 BFGS: 316 16:22:24 0.576569 0.205938 BFGS: 317 16:22:25 0.559822 0.202855 BFGS: 318 16:22:25 0.543387 0.199804 BFGS: 319 16:22:25 0.527263 0.196785 BFGS: 320 16:22:25 0.511450 0.193796 BFGS: 321 16:22:25 0.495947 0.190836 BFGS: 322 16:22:25 0.480753 0.187906 BFGS: 323 16:22:25 0.465865 0.185004 BFGS: 324 16:22:25 0.451278 0.182132 BFGS: 325 16:22:25 0.436992 0.179290 BFGS: 326 16:22:25 0.423006 0.176477 BFGS: 327 16:22:25 0.409321 0.173363 BFGS: 328 16:22:25 0.395951 0.169898 BFGS: 329 16:22:25 0.382897 0.166452 BFGS: 330 16:22:26 0.370158 0.163026 BFGS: 331 16:22:26 0.357734 0.159620 BFGS: 332 16:22:26 0.345623 0.156231 BFGS: 333 16:22:26 0.333823 0.152861 BFGS: 334 16:22:26 0.322339 0.149508 BFGS: 335 16:22:26 0.311180 0.146171 BFGS: 336 16:22:26 0.300343 0.142848 BFGS: 337 16:22:26 0.289829 0.139539 BFGS: 338 16:22:26 0.279636 0.136243 BFGS: 339 16:22:26 0.269762 0.132961 BFGS: 340 16:22:27 0.260208 0.129692 BFGS: 341 16:22:27 0.250970 0.126436 BFGS: 342 16:22:27 0.242049 0.123192 BFGS: 343 16:22:27 0.233444 0.119960 BFGS: 344 16:22:27 0.225152 0.116740 BFGS: 345 16:22:27 0.217173 0.113533 BFGS: 346 16:22:27 0.209507 0.110337 BFGS: 347 16:22:27 0.202151 0.107153 BFGS: 348 16:22:27 0.195104 0.103981 BFGS: 349 16:22:27 0.188366 0.100821 BFGS: 350 16:22:27 0.181936 0.097673 BFGS: 351 16:22:27 0.175812 0.094538 BFGS: 352 16:22:28 0.169993 0.091416 BFGS: 353 16:22:28 0.164472 0.088307 BFGS: 354 16:22:28 0.159207 0.085213 BFGS: 355 16:22:28 0.154192 0.082134 BFGS: 356 16:22:28 0.149427 0.079071 BFGS: 357 16:22:28 0.144913 0.076025 BFGS: 358 16:22:28 0.140649 0.072998 BFGS: 359 16:22:28 0.136637 0.069993 BFGS: 360 16:22:28 0.132875 0.067011 BFGS: 361 16:22:28 0.129365 0.064056 BFGS: 362 16:22:28 0.126106 0.061132 BFGS: 363 16:22:28 0.123098 0.058243 BFGS: 364 16:22:29 0.120343 0.055395 BFGS: 365 16:22:29 0.117839 0.052596 BFGS: 366 16:22:29 0.115581 0.049487 BFGS: 367 16:22:29 0.113530 0.045912 BFGS: 368 16:22:29 0.111674 0.042366 BFGS: 369 16:22:29 0.110013 0.038967 BFGS: 370 16:22:29 0.108544 0.037496 BFGS: 371 16:22:29 0.107217 0.036017 BFGS: 372 16:22:29 0.105962 0.034592 BFGS: 373 16:22:29 0.104778 0.034585 BFGS: 374 16:22:29 0.103664 0.034569 BFGS: 375 16:22:29 0.102619 0.034543 BFGS: 376 16:22:29 0.101642 0.034507 BFGS: 377 16:22:29 0.100733 0.034460 BFGS: 378 16:22:29 0.099892 0.034402 BFGS: 379 16:22:29 0.099116 0.034332 BFGS: 380 16:22:30 0.098406 0.034249 BFGS: 381 16:22:30 0.097734 0.034387 BFGS: 382 16:22:30 0.097062 0.034546 BFGS: 383 16:22:30 0.096389 0.034687 BFGS: 384 16:22:30 0.095716 0.034810 BFGS: 385 16:22:30 0.095042 0.034915 BFGS: 386 16:22:30 0.094369 0.035000 BFGS: 387 16:22:30 0.093699 0.035067 BFGS: 388 16:22:30 0.093031 0.035119 BFGS: 389 16:22:30 0.092353 0.035169 BFGS: 390 16:22:31 0.091657 0.035198 BFGS: 391 16:22:31 0.090945 0.035204 BFGS: 392 16:22:31 0.090216 0.035189 BFGS: 393 16:22:31 0.089474 0.035150 BFGS: 394 16:22:31 0.088719 0.035089 BFGS: 395 16:22:31 0.087954 0.035005 BFGS: 396 16:22:31 0.087178 0.034898 BFGS: 397 16:22:31 0.086395 0.034767 BFGS: 398 16:22:31 0.085607 0.034613 BFGS: 399 16:22:32 0.084815 0.034435 BFGS: 400 16:22:32 0.084021 0.034234 BFGS: 401 16:22:32 0.083227 0.035309 BFGS: 402 16:22:32 0.082430 0.036539 BFGS: 403 16:22:32 0.081619 0.037716 BFGS: 404 16:22:32 0.080796 0.038941 BFGS: 405 16:22:32 0.079965 0.040210 BFGS: 406 16:22:32 0.079128 0.041519 BFGS: 407 16:22:32 0.078288 0.042863 BFGS: 408 16:22:32 0.077449 0.044238 BFGS: 409 16:22:32 0.076613 0.045640 BFGS: 410 16:22:32 0.075783 0.047065 BFGS: 411 16:22:33 0.074964 0.048508 BFGS: 412 16:22:33 0.074157 0.049967 BFGS: 413 16:22:33 0.073366 0.051436 BFGS: 414 16:22:33 0.072595 0.052913 BFGS: 415 16:22:33 0.071873 0.054394 BFGS: 416 16:22:33 0.071218 0.055871 BFGS: 417 16:22:33 0.070632 0.057340 BFGS: 418 16:22:33 0.070118 0.058798 BFGS: 419 16:22:33 0.069678 0.060239 BFGS: 420 16:22:33 0.069312 0.061658 BFGS: 421 16:22:34 0.069019 0.063048 BFGS: 422 16:22:34 0.068785 0.063629 BFGS: 423 16:22:34 0.068574 0.063555 BFGS: 424 16:22:34 0.068387 0.063443 BFGS: 425 16:22:34 0.068220 0.063289 BFGS: 426 16:22:34 0.068064 0.063086 BFGS: 427 16:22:34 0.067907 0.062828 BFGS: 428 16:22:34 0.067730 0.062502 BFGS: 429 16:22:34 0.067481 0.062096 BFGS: 430 16:22:34 0.067235 0.061668 BFGS: 431 16:22:34 0.066991 0.061219 BFGS: 432 16:22:34 0.066748 0.060747 BFGS: 433 16:22:34 0.066505 0.060253 BFGS: 434 16:22:34 0.066262 0.059734 BFGS: 435 16:22:34 0.066029 0.058696 BFGS: 436 16:22:34 0.065762 0.057524 BFGS: 437 16:22:34 0.065441 0.056274 BFGS: 438 16:22:34 0.065049 0.054940 BFGS: 439 16:22:34 0.064569 0.053517 BFGS: 440 16:22:34 0.063983 0.052001 BFGS: 441 16:22:34 0.063268 0.050388 BFGS: 442 16:22:35 0.062403 0.048674 BFGS: 443 16:22:35 0.061360 0.046856 BFGS: 444 16:22:35 0.060111 0.044931 BFGS: 445 16:22:35 0.058623 0.042898 BFGS: 446 16:22:35 0.056863 0.040759 BFGS: 447 16:22:35 0.054797 0.038517 BFGS: 448 16:22:35 0.052393 0.036183 BFGS: 449 16:22:35 0.049627 0.033771 BFGS: 450 16:22:35 0.046492 0.031304 BFGS: 451 16:22:35 0.043008 0.028810 BFGS: 452 16:22:35 0.039225 0.026324 BFGS: 453 16:22:35 0.035232 0.023878 BFGS: 454 16:22:35 0.031143 0.021496 BFGS: 455 16:22:35 0.027321 0.019506 BFGS: 456 16:22:35 0.023893 0.018539 BFGS: 457 16:22:35 0.020844 0.017620 BFGS: 458 16:22:35 0.018130 0.016760 BFGS: 459 16:22:35 0.015759 0.015203 BFGS: 460 16:22:35 0.013671 0.013553 BFGS: 461 16:22:35 0.011876 0.012015 BFGS: 462 16:22:35 0.010459 0.010718 BFGS: 463 16:22:35 0.009465 0.009804 BFGS: 464 16:22:35 0.008975 0.013005 BFGS: 465 16:22:35 0.008836 0.016147 BFGS: 466 16:22:36 0.008796 0.016758 BFGS: 467 16:22:36 0.008697 0.016960 BFGS: 468 16:22:36 0.008624 0.016888 BFGS: 469 16:22:36 0.008572 0.016958 BFGS: 470 16:22:36 0.008526 0.017155 BFGS: 471 16:22:37 0.008474 0.017457 BFGS: 472 16:22:37 0.008402 0.017831 BFGS: 473 16:22:37 0.008301 0.018240 BFGS: 474 16:22:37 0.008162 0.018646 BFGS: 475 16:22:38 0.007978 0.019013 BFGS: 476 16:22:38 0.007741 0.019307 BFGS: 477 16:22:38 0.007448 0.019498 BFGS: 478 16:22:38 0.007118 0.019503 BFGS: 479 16:22:38 0.006712 0.019146 BFGS: 480 16:22:38 0.006183 0.018345 BFGS: 481 16:22:39 0.005488 0.016912 BFGS: 482 16:22:39 0.004762 0.015018 BFGS: 483 16:22:39 0.004081 0.014651 BFGS: 484 16:22:39 0.003493 0.014778 BFGS: 485 16:22:39 0.003130 0.014539 BFGS: 486 16:22:40 0.002902 0.014103 BFGS: 487 16:22:40 0.002756 0.013562 BFGS: 488 16:22:40 0.002667 0.012959 BFGS: 489 16:22:40 0.002620 0.012314 BFGS: 490 16:22:40 0.002606 0.011765 BFGS: 491 16:22:40 0.002602 0.011614 BFGS: 492 16:22:40 0.002586 0.011117 BFGS: 493 16:22:40 0.002568 0.010752 BFGS: 494 16:22:40 0.002516 0.010052 BFGS: 495 16:22:41 0.002402 0.008956 BFGS: 496 16:22:41 0.002131 0.006485 BFGS: 497 16:22:41 0.001804 0.005714 BFGS: 498 16:22:41 0.001478 0.004994 BFGS: 499 16:22:41 0.001232 0.004900 BFGS: 500 16:22:41 0.000992 0.004704 BFGS: 501 16:22:41 0.000795 0.004755 BFGS: 502 16:22:41 0.000620 0.004772 BFGS: 503 16:22:41 0.000477 0.004780 BFGS: 504 16:22:42 0.000365 0.004748 BFGS: 505 16:22:42 0.000275 0.004130 BFGS: 506 16:22:42 0.000204 0.003574 BFGS: 507 16:22:42 0.000143 0.003000 BFGS: 508 16:22:42 0.000092 0.002418 BFGS: 509 16:22:42 0.000052 0.001825 BFGS: 510 16:22:42 0.000023 0.001220 BFGS: 511 16:22:42 0.000006 0.000605 BFGS: 512 16:22:42 0.000000 0.000038 BFGS: 513 16:22:42 0.000000 0.000003 BFGS: 514 16:22:42 0.000000 0.000000 BFGS: 515 16:22:42 0.000000 0.000000 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 = [[3.14665516e-01 0.00000000e+00 7.78837598e-01] [6.85334484e-01 1.00000000e+00 2.21162402e-01] [8.14665516e-01 5.00000000e-01 7.78837598e-01] [1.85334484e-01 5.00000000e-01 2.21162402e-01] [1.93030485e-01 4.14887310e-18 1.28007952e-01] [8.06969515e-01 1.00000000e+00 8.71992048e-01] [6.93030485e-01 5.00000000e-01 1.28007952e-01] [3.06969515e-01 5.00000000e-01 8.71992048e-01] [5.61601979e-01 7.19893438e-01 3.20140493e-01] [4.38398021e-01 7.19893438e-01 6.79859507e-01] [6.16019787e-02 2.19893438e-01 3.20140493e-01] [9.38398021e-01 2.19893438e-01 6.79859507e-01] [4.38398021e-01 2.80106562e-01 6.79859507e-01] [5.61601979e-01 2.80106562e-01 3.20140493e-01] [9.38398021e-01 7.80106562e-01 6.79859507e-01] [6.16019787e-02 7.80106562e-01 3.20140493e-01]] cellpar = Cell([[23.679953616340946, 2.508642200068258e-15, 1.5656950357186603], [1.2895143728487003e-15, 15.066968992240858, 3.1354631845148945e-14], [-5.49892120375996, 1.7703926959745254e-14, 8.236855211873431]]) 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