element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1143', '1.2352283', '1.1008677', '0.8479227', '0.26915647', '0.61764058', '0.080012681'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.26915647 0.61764058 0.08001268] [0. 0.8479227 0.25 ]] spacegroup = 60 cell = [[4.1143, 0, 0], [0, 5.0821, 0], [0, 0, 4.5293]] ========================================= Step Time Energy fmax BFGS: 0 15:17:34 -65.605119 3.237346 BFGS: 1 15:17:34 -67.045875 3.639202 BFGS: 2 15:17:34 -68.602088 3.982392 BFGS: 3 15:17:34 -70.009401 3.854195 BFGS: 4 15:17:34 -71.101581 4.227630 BFGS: 5 15:17:34 -71.934464 4.492055 BFGS: 6 15:17:34 -72.646088 4.626927 BFGS: 7 15:17:34 -73.299004 4.630058 BFGS: 8 15:17:34 -73.908603 4.501485 BFGS: 9 15:17:34 -74.473326 4.279354 BFGS: 10 15:17:34 -74.988630 3.986732 BFGS: 11 15:17:34 -75.449867 3.647446 BFGS: 12 15:17:34 -75.855627 3.287815 BFGS: 13 15:17:34 -76.205240 2.933717 BFGS: 14 15:17:34 -76.498209 2.602859 BFGS: 15 15:17:34 -76.740475 2.311359 BFGS: 16 15:17:34 -76.939795 2.065041 BFGS: 17 15:17:34 -77.104589 1.857378 BFGS: 18 15:17:34 -77.242037 1.683034 BFGS: 19 15:17:34 -77.358591 1.538584 BFGS: 20 15:17:34 -77.459691 1.438612 BFGS: 21 15:17:34 -77.550377 1.511390 BFGS: 22 15:17:34 -77.634086 1.569965 BFGS: 23 15:17:34 -77.713010 1.618151 BFGS: 24 15:17:34 -77.788464 1.658597 BFGS: 25 15:17:34 -77.861229 1.692902 BFGS: 26 15:17:34 -77.931636 1.722777 BFGS: 27 15:17:34 -77.999672 1.747213 BFGS: 28 15:17:34 -78.065535 1.767283 BFGS: 29 15:17:34 -78.129359 1.783891 BFGS: 30 15:17:34 -78.191249 1.797387 BFGS: 31 15:17:34 -78.251289 1.808068 BFGS: 32 15:17:34 -78.309549 1.816189 BFGS: 33 15:17:34 -78.366092 1.821978 BFGS: 34 15:17:34 -78.420981 1.825640 BFGS: 35 15:17:34 -78.474280 1.827360 BFGS: 36 15:17:34 -78.526055 1.827312 BFGS: 37 15:17:34 -78.576502 1.825659 BFGS: 38 15:17:34 -78.625682 1.822593 BFGS: 39 15:17:34 -78.673656 1.818246 BFGS: 40 15:17:34 -78.720484 1.812741 BFGS: 41 15:17:34 -78.766228 1.806192 BFGS: 42 15:17:34 -78.810894 1.798934 BFGS: 43 15:17:34 -78.854035 1.791072 BFGS: 44 15:17:34 -78.895940 1.781776 BFGS: 45 15:17:34 -78.936626 1.773125 BFGS: 46 15:17:34 -78.976217 1.763154 BFGS: 47 15:17:34 -79.014809 1.752004 BFGS: 48 15:17:35 -79.052495 1.739724 BFGS: 49 15:17:35 -79.089427 1.722659 BFGS: 50 15:17:35 -79.125852 1.704347 BFGS: 51 15:17:35 -79.161693 1.720647 BFGS: 52 15:17:35 -79.197007 1.735741 BFGS: 53 15:17:35 -79.231847 1.749592 BFGS: 54 15:17:35 -79.266259 1.762290 BFGS: 55 15:17:35 -79.300288 1.773916 BFGS: 56 15:17:35 -79.333973 1.784544 BFGS: 57 15:17:35 -79.367351 1.794242 BFGS: 58 15:17:35 -79.400453 1.803075 BFGS: 59 15:17:35 -79.433309 1.811101 BFGS: 60 15:17:35 -79.465945 1.818377 BFGS: 61 15:17:35 -79.498385 1.824953 BFGS: 62 15:17:35 -79.530649 1.830880 BFGS: 63 15:17:35 -79.562756 1.836202 BFGS: 64 15:17:35 -79.594725 1.842156 BFGS: 65 15:17:35 -79.626558 1.855725 BFGS: 66 15:17:35 -79.658263 1.868848 BFGS: 67 15:17:35 -79.689852 1.881523 BFGS: 68 15:17:35 -79.721338 1.893749 BFGS: 69 15:17:35 -79.752732 1.905523 BFGS: 70 15:17:35 -79.784040 1.916837 BFGS: 71 15:17:35 -79.815263 1.927662 BFGS: 72 15:17:35 -79.846414 1.937774 BFGS: 73 15:17:35 -79.877484 1.947198 BFGS: 74 15:17:35 -79.908488 1.956210 BFGS: 75 15:17:35 -79.939434 1.964819 BFGS: 76 15:17:35 -79.970329 1.973036 BFGS: 77 15:17:35 -80.001178 1.980871 BFGS: 78 15:17:35 -80.031986 1.988334 BFGS: 79 15:17:35 -80.062757 1.995434 BFGS: 80 15:17:35 -80.093497 2.002183 BFGS: 81 15:17:35 -80.124209 2.008590 BFGS: 82 15:17:35 -80.154895 2.014666 BFGS: 83 15:17:35 -80.185513 2.023747 BFGS: 84 15:17:35 -80.216067 2.032389 BFGS: 85 15:17:35 -80.246561 2.040543 BFGS: 86 15:17:35 -80.276998 2.048248 BFGS: 87 15:17:35 -80.307381 2.055536 BFGS: 88 15:17:35 -80.337713 2.062436 BFGS: 89 15:17:35 -80.367997 2.068970 BFGS: 90 15:17:35 -80.398235 2.075162 BFGS: 91 15:17:35 -80.428411 2.078902 BFGS: 92 15:17:35 -80.458568 2.081087 BFGS: 93 15:17:35 -80.488791 2.083803 BFGS: 94 15:17:35 -80.519069 2.087000 BFGS: 95 15:17:35 -80.549392 2.090624 BFGS: 96 15:17:35 -80.579742 2.096040 BFGS: 97 15:17:35 -80.610074 2.104333 BFGS: 98 15:17:35 -80.640448 2.112454 BFGS: 99 15:17:35 -80.670855 2.120413 BFGS: 100 15:17:35 -80.701287 2.128215 BFGS: 101 15:17:35 -80.731737 2.135861 BFGS: 102 15:17:35 -80.762196 2.143349 BFGS: 103 15:17:35 -80.792661 2.150677 BFGS: 104 15:17:35 -80.823124 2.157842 BFGS: 105 15:17:35 -80.853582 2.164842 BFGS: 106 15:17:35 -80.884026 2.171641 BFGS: 107 15:17:35 -80.914444 2.178149 BFGS: 108 15:17:35 -80.944801 2.184317 BFGS: 109 15:17:35 -80.975099 2.190148 BFGS: 110 15:17:35 -81.005339 2.195650 BFGS: 111 15:17:35 -81.035523 2.200837 BFGS: 112 15:17:35 -81.065649 2.205723 BFGS: 113 15:17:35 -81.095719 2.210325 BFGS: 114 15:17:35 -81.125732 2.214656 BFGS: 115 15:17:35 -81.155687 2.218730 BFGS: 116 15:17:35 -81.185583 2.222557 BFGS: 117 15:17:35 -81.215419 2.225998 BFGS: 118 15:17:35 -81.245130 2.224627 BFGS: 119 15:17:35 -81.274897 2.224078 BFGS: 120 15:17:35 -81.304695 2.224214 BFGS: 121 15:17:35 -81.334556 2.224904 BFGS: 122 15:17:35 -81.364377 2.226006 BFGS: 123 15:17:35 -81.394152 2.227388 BFGS: 124 15:17:35 -81.423874 2.228957 BFGS: 125 15:17:35 -81.453535 2.230638 BFGS: 126 15:17:35 -81.483130 2.232374 BFGS: 127 15:17:35 -81.512652 2.234119 BFGS: 128 15:17:35 -81.542099 2.235837 BFGS: 129 15:17:35 -81.571485 2.237510 BFGS: 130 15:17:35 -81.600771 2.239141 BFGS: 131 15:17:35 -81.629956 2.240692 BFGS: 132 15:17:35 -81.659043 2.242139 BFGS: 133 15:17:35 -81.688023 2.243424 BFGS: 134 15:17:35 -81.716890 2.244518 BFGS: 135 15:17:35 -81.745645 2.245427 BFGS: 136 15:17:35 -81.774290 2.246157 BFGS: 137 15:17:35 -81.802826 2.246710 BFGS: 138 15:17:35 -81.831255 2.247089 BFGS: 139 15:17:35 -81.859576 2.247296 BFGS: 140 15:17:35 -81.887791 2.247332 BFGS: 141 15:17:35 -81.915901 2.247197 BFGS: 142 15:17:35 -81.943905 2.246893 BFGS: 143 15:17:35 -81.971804 2.246420 BFGS: 144 15:17:35 -81.999598 2.245779 BFGS: 145 15:17:35 -82.027288 2.244969 BFGS: 146 15:17:35 -82.054873 2.243991 BFGS: 147 15:17:35 -82.082354 2.242845 BFGS: 148 15:17:35 -82.109731 2.241531 BFGS: 149 15:17:35 -82.137003 2.240050 BFGS: 150 15:17:35 -82.164171 2.238402 BFGS: 151 15:17:35 -82.191233 2.236587 BFGS: 152 15:17:35 -82.218191 2.234605 BFGS: 153 15:17:35 -82.245044 2.232458 BFGS: 154 15:17:35 -82.271791 2.230144 BFGS: 155 15:17:35 -82.298432 2.227665 BFGS: 156 15:17:35 -82.324968 2.225020 BFGS: 157 15:17:35 -82.351397 2.222212 BFGS: 158 15:17:35 -82.377720 2.219239 BFGS: 159 15:17:35 -82.403936 2.216102 BFGS: 160 15:17:35 -82.430044 2.212803 BFGS: 161 15:17:35 -82.456045 2.209341 BFGS: 162 15:17:35 -82.481938 2.205717 BFGS: 163 15:17:35 -82.507722 2.201931 BFGS: 164 15:17:35 -82.533397 2.197986 BFGS: 165 15:17:35 -82.558964 2.193880 BFGS: 166 15:17:35 -82.584420 2.189615 BFGS: 167 15:17:35 -82.609766 2.185191 BFGS: 168 15:17:35 -82.635002 2.180609 BFGS: 169 15:17:35 -82.660126 2.175871 BFGS: 170 15:17:35 -82.685139 2.170976 BFGS: 171 15:17:35 -82.710040 2.165925 BFGS: 172 15:17:35 -82.734829 2.160719 BFGS: 173 15:17:35 -82.759505 2.155360 BFGS: 174 15:17:35 -82.784067 2.149847 BFGS: 175 15:17:35 -82.808516 2.144182 BFGS: 176 15:17:35 -82.832850 2.138365 BFGS: 177 15:17:35 -82.857069 2.132398 BFGS: 178 15:17:35 -82.881173 2.126280 BFGS: 179 15:17:35 -82.905162 2.120014 BFGS: 180 15:17:35 -82.929034 2.113599 BFGS: 181 15:17:35 -82.952789 2.107037 BFGS: 182 15:17:35 -82.976427 2.100329 BFGS: 183 15:17:35 -82.999948 2.093475 BFGS: 184 15:17:35 -83.023350 2.086477 BFGS: 185 15:17:35 -83.046633 2.079335 BFGS: 186 15:17:35 -83.069797 2.072050 BFGS: 187 15:17:35 -83.092765 2.071962 BFGS: 188 15:17:35 -83.115606 2.071290 BFGS: 189 15:17:35 -83.138401 2.069153 BFGS: 190 15:17:35 -83.161070 2.065301 BFGS: 191 15:17:35 -83.183618 2.060119 BFGS: 192 15:17:35 -83.206106 2.053888 BFGS: 193 15:17:35 -83.228397 2.046010 BFGS: 194 15:17:35 -83.250502 2.036931 BFGS: 195 15:17:35 -83.272438 2.027009 BFGS: 196 15:17:35 -83.294219 2.016488 BFGS: 197 15:17:35 -83.315855 2.005542 BFGS: 198 15:17:35 -83.337354 1.994286 BFGS: 199 15:17:35 -83.358722 1.982802 BFGS: 200 15:17:35 -83.379965 1.971147 BFGS: 201 15:17:35 -83.401089 1.959357 BFGS: 202 15:17:35 -83.422098 1.947460 BFGS: 203 15:17:35 -83.442995 1.935472 BFGS: 204 15:17:35 -83.463784 1.923405 BFGS: 205 15:17:35 -83.484468 1.911267 BFGS: 206 15:17:35 -83.504940 1.889816 BFGS: 207 15:17:35 -83.525312 1.871158 BFGS: 208 15:17:35 -83.545574 1.854697 BFGS: 209 15:17:35 -83.565706 1.839644 BFGS: 210 15:17:35 -83.585693 1.825484 BFGS: 211 15:17:35 -83.605523 1.811864 BFGS: 212 15:17:35 -83.625189 1.798542 BFGS: 213 15:17:35 -83.644684 1.785354 BFGS: 214 15:17:35 -83.664002 1.772186 BFGS: 215 15:17:35 -83.683138 1.758996 BFGS: 216 15:17:35 -83.702077 1.748657 BFGS: 217 15:17:35 -83.720831 1.739395 BFGS: 218 15:17:35 -83.739422 1.729762 BFGS: 219 15:17:35 -83.757846 1.719811 BFGS: 220 15:17:35 -83.776098 1.709538 BFGS: 221 15:17:35 -83.794172 1.698940 BFGS: 222 15:17:35 -83.812065 1.688016 BFGS: 223 15:17:35 -83.829773 1.676769 BFGS: 224 15:17:35 -83.847292 1.665201 BFGS: 225 15:17:35 -83.864618 1.653316 BFGS: 226 15:17:35 -83.881787 1.630309 BFGS: 227 15:17:35 -83.898817 1.607948 BFGS: 228 15:17:35 -83.915629 1.592254 BFGS: 229 15:17:35 -83.932264 1.577238 BFGS: 230 15:17:35 -83.948703 1.562834 BFGS: 231 15:17:35 -83.964937 1.548743 BFGS: 232 15:17:35 -83.980958 1.534767 BFGS: 233 15:17:35 -83.996759 1.520774 BFGS: 234 15:17:35 -84.012337 1.506675 BFGS: 235 15:17:36 -84.027688 1.492415 BFGS: 236 15:17:36 -84.042759 1.472702 BFGS: 237 15:17:36 -84.057624 1.455174 BFGS: 238 15:17:36 -84.072264 1.439443 BFGS: 239 15:17:36 -84.086733 1.424734 BFGS: 240 15:17:36 -84.101002 1.408979 BFGS: 241 15:17:36 -84.114990 1.391816 BFGS: 242 15:17:36 -84.128722 1.373847 BFGS: 243 15:17:36 -84.142217 1.355448 BFGS: 244 15:17:36 -84.155471 1.333700 BFGS: 245 15:17:36 -84.168483 1.310358 BFGS: 246 15:17:36 -84.181305 1.289538 BFGS: 247 15:17:36 -84.193918 1.270396 BFGS: 248 15:17:36 -84.206315 1.252216 BFGS: 249 15:17:36 -84.218498 1.239364 BFGS: 250 15:17:36 -84.230537 1.237604 BFGS: 251 15:17:36 -84.242367 1.230135 BFGS: 252 15:17:36 -84.254026 1.219331 BFGS: 253 15:17:36 -84.265541 1.206390 BFGS: 254 15:17:36 -84.276923 1.192079 BFGS: 255 15:17:36 -84.288184 1.176885 BFGS: 256 15:17:36 -84.299330 1.161124 BFGS: 257 15:17:36 -84.310368 1.145002 BFGS: 258 15:17:36 -84.321301 1.128655 BFGS: 259 15:17:36 -84.332137 1.112375 BFGS: 260 15:17:36 -84.342881 1.096096 BFGS: 261 15:17:36 -84.353537 1.079816 BFGS: 262 15:17:36 -84.364110 1.063347 BFGS: 263 15:17:36 -84.374619 1.047137 BFGS: 264 15:17:36 -84.385068 1.031494 BFGS: 265 15:17:36 -84.395460 1.016167 BFGS: 266 15:17:36 -84.405797 1.001053 BFGS: 267 15:17:36 -84.416078 0.986067 BFGS: 268 15:17:36 -84.426308 0.970920 BFGS: 269 15:17:36 -84.436491 0.956110 BFGS: 270 15:17:36 -84.446630 0.941468 BFGS: 271 15:17:36 -84.456724 0.926951 BFGS: 272 15:17:36 -84.466776 0.912504 BFGS: 273 15:17:36 -84.476786 0.898101 BFGS: 274 15:17:36 -84.486755 0.883721 BFGS: 275 15:17:36 -84.496683 0.869351 BFGS: 276 15:17:36 -84.506571 0.854983 BFGS: 277 15:17:36 -84.516419 0.840611 BFGS: 278 15:17:36 -84.526227 0.826231 BFGS: 279 15:17:36 -84.535996 0.811838 BFGS: 280 15:17:36 -84.545734 0.797433 BFGS: 281 15:17:36 -84.555518 0.782977 BFGS: 282 15:17:36 -84.565380 0.768527 BFGS: 283 15:17:36 -84.575316 0.754153 BFGS: 284 15:17:36 -84.585325 0.739758 BFGS: 285 15:17:36 -84.595404 0.725354 BFGS: 286 15:17:36 -84.605549 0.710913 BFGS: 287 15:17:36 -84.615761 0.696438 BFGS: 288 15:17:36 -84.626035 0.681922 BFGS: 289 15:17:36 -84.636371 0.667368 BFGS: 290 15:17:36 -84.646766 0.652774 BFGS: 291 15:17:36 -84.657219 0.638143 BFGS: 292 15:17:36 -84.667728 0.623476 BFGS: 293 15:17:36 -84.678291 0.608777 BFGS: 294 15:17:36 -84.688907 0.594046 BFGS: 295 15:17:36 -84.699574 0.579285 BFGS: 296 15:17:36 -84.710292 0.564498 BFGS: 297 15:17:36 -84.721058 0.549685 BFGS: 298 15:17:36 -84.731871 0.534850 BFGS: 299 15:17:36 -84.742731 0.519993 BFGS: 300 15:17:36 -84.753635 0.505116 BFGS: 301 15:17:36 -84.764584 0.490222 BFGS: 302 15:17:36 -84.775575 0.475312 BFGS: 303 15:17:36 -84.786608 0.460388 BFGS: 304 15:17:36 -84.797682 0.445451 BFGS: 305 15:17:36 -84.808796 0.430504 BFGS: 306 15:17:36 -84.819949 0.419578 BFGS: 307 15:17:36 -84.831140 0.410219 BFGS: 308 15:17:36 -84.842369 0.400821 BFGS: 309 15:17:36 -84.853635 0.391386 BFGS: 310 15:17:36 -84.864937 0.381915 BFGS: 311 15:17:36 -84.876274 0.372411 BFGS: 312 15:17:36 -84.887647 0.362876 BFGS: 313 15:17:36 -84.899055 0.353310 BFGS: 314 15:17:36 -84.910496 0.343716 BFGS: 315 15:17:36 -84.921971 0.334095 BFGS: 316 15:17:36 -84.933480 0.324449 BFGS: 317 15:17:36 -84.945021 0.314781 BFGS: 318 15:17:36 -84.956596 0.305091 BFGS: 319 15:17:36 -84.968203 0.295381 BFGS: 320 15:17:36 -84.979842 0.285653 BFGS: 321 15:17:36 -84.991513 0.275910 BFGS: 322 15:17:36 -85.003217 0.266151 BFGS: 323 15:17:36 -85.014953 0.256381 BFGS: 324 15:17:36 -85.026721 0.246599 BFGS: 325 15:17:36 -85.038522 0.236808 BFGS: 326 15:17:36 -85.050355 0.227010 BFGS: 327 15:17:36 -85.062221 0.217206 BFGS: 328 15:17:36 -85.074119 0.212564 BFGS: 329 15:17:36 -85.086051 0.215591 BFGS: 330 15:17:36 -85.098016 0.218598 BFGS: 331 15:17:36 -85.109917 0.216665 BFGS: 332 15:17:36 -85.121551 0.211800 BFGS: 333 15:17:36 -85.132878 0.207714 BFGS: 334 15:17:36 -85.143920 0.202805 BFGS: 335 15:17:36 -85.154650 0.198754 BFGS: 336 15:17:36 -85.165092 0.193869 BFGS: 337 15:17:36 -85.175220 0.189872 BFGS: 338 15:17:36 -85.185063 0.185029 BFGS: 339 15:17:36 -85.194594 0.181081 BFGS: 340 15:17:36 -85.203839 0.176289 BFGS: 341 15:17:36 -85.212776 0.172380 BFGS: 342 15:17:36 -85.221430 0.167646 BFGS: 343 15:17:36 -85.229779 0.163768 BFGS: 344 15:17:36 -85.237846 0.159096 BFGS: 345 15:17:36 -85.245613 0.155241 BFGS: 346 15:17:36 -85.253100 0.150633 BFGS: 347 15:17:36 -85.260292 0.146799 BFGS: 348 15:17:36 -85.267206 0.142254 BFGS: 349 15:17:36 -85.273830 0.150273 BFGS: 350 15:17:36 -85.280180 0.161574 BFGS: 351 15:17:36 -85.286246 0.170105 BFGS: 352 15:17:36 -85.292041 0.181216 BFGS: 353 15:17:36 -85.297557 0.189650 BFGS: 354 15:17:36 -85.302808 0.200560 BFGS: 355 15:17:36 -85.307786 0.208852 BFGS: 356 15:17:36 -85.312503 0.219553 BFGS: 357 15:17:36 -85.316955 0.227650 BFGS: 358 15:17:36 -85.321153 0.238129 BFGS: 359 15:17:36 -85.325093 0.245970 BFGS: 360 15:17:36 -85.328786 0.256211 BFGS: 361 15:17:36 -85.332230 0.263723 BFGS: 362 15:17:36 -85.335435 0.273701 BFGS: 363 15:17:36 -85.338403 0.280796 BFGS: 364 15:17:36 -85.341142 0.290477 BFGS: 365 15:17:36 -85.343656 0.297042 BFGS: 366 15:17:36 -85.345956 0.306374 BFGS: 367 15:17:36 -85.348044 0.312263 BFGS: 368 15:17:36 -85.349937 0.321168 BFGS: 369 15:17:36 -85.351639 0.326182 BFGS: 370 15:17:36 -85.353168 0.334531 BFGS: 371 15:17:36 -85.354536 0.338391 BFGS: 372 15:17:36 -85.355766 0.345954 BFGS: 373 15:17:36 -85.356876 0.348261 BFGS: 374 15:17:36 -85.357901 0.354591 BFGS: 375 15:17:36 -85.358871 0.354797 BFGS: 376 15:17:36 -85.359836 0.358996 BFGS: 377 15:17:36 -85.360842 0.356405 BFGS: 378 15:17:36 -85.361948 0.356947 BFGS: 379 15:17:36 -85.363212 0.350536 BFGS: 380 15:17:36 -85.364696 0.345489 BFGS: 381 15:17:36 -85.366462 0.333302 BFGS: 382 15:17:36 -85.368588 0.320042 BFGS: 383 15:17:36 -85.371158 0.297868 BFGS: 384 15:17:36 -85.374315 0.270000 BFGS: 385 15:17:36 -85.378292 0.235898 BFGS: 386 15:17:36 -85.383649 0.209280 BFGS: 387 15:17:36 -85.386006 0.188919 BFGS: 388 15:17:36 -85.387187 0.170213 BFGS: 389 15:17:36 -85.388067 0.159533 BFGS: 390 15:17:36 -85.388766 0.149416 BFGS: 391 15:17:36 -85.389307 0.140288 BFGS: 392 15:17:36 -85.389713 0.129887 BFGS: 393 15:17:36 -85.390058 0.118309 BFGS: 394 15:17:36 -85.390434 0.107561 BFGS: 395 15:17:36 -85.391657 0.078823 BFGS: 396 15:17:36 -85.393582 0.041259 BFGS: 397 15:17:36 -85.395016 0.036986 BFGS: 398 15:17:36 -85.395927 0.035840 BFGS: 399 15:17:36 -85.396599 0.033128 BFGS: 400 15:17:36 -85.397078 0.030164 BFGS: 401 15:17:36 -85.397377 0.026096 BFGS: 402 15:17:36 -85.397506 0.022268 BFGS: 403 15:17:36 -85.397544 0.019079 BFGS: 404 15:17:36 -85.397614 0.012178 BFGS: 405 15:17:36 -85.397644 0.004940 BFGS: 406 15:17:36 -85.397647 0.003944 BFGS: 407 15:17:36 -85.397648 0.002747 BFGS: 408 15:17:36 -85.397650 0.000993 BFGS: 409 15:17:36 -85.397650 0.000553 BFGS: 410 15:17:36 -85.397650 0.000155 BFGS: 411 15:17:36 -85.397650 0.000047 BFGS: 412 15:17:36 -85.397650 0.000007 BFGS: 413 15:17:36 -85.397650 0.000002 BFGS: 414 15:17:36 -85.397650 0.000000 BFGS: 415 15:17:36 -85.397650 0.000000 BFGS: 416 15:17:36 -85.397650 0.000000 BFGS: 417 15:17:36 -85.397650 0.000000 Minimization converged after 417 steps. Maximum force component: 1.3185453007213963e-09 eV/Angstrom Maximum stress component: 1.704218057296134e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.93251421e-01 1.71153481e-12] [2.50000000e-01 8.06748579e-01 5.00000000e-01] [7.50000000e-01 6.93251421e-01 5.00000000e-01] [7.50000000e-01 8.06748579e-01 1.00000000e+00] [7.50000000e-01 3.06748579e-01 1.00000000e+00] [7.50000000e-01 1.93251421e-01 5.00000000e-01] [2.50000000e-01 3.06748579e-01 5.00000000e-01] [2.50000000e-01 1.93251421e-01 1.71153924e-12] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [6.45391039e-33 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[4.11132237437809, 2.0395859740444727e-34, 0.0], [5.453947574457956e-34, 13.278695086739878, 0.0], [0.0, 0.0, 4.111322373972924]]) forces = [[-8.25877478e-10 -1.69420160e-10 4.10603333e-10] [ 8.25877478e-10 1.69420160e-10 4.10603333e-10] [ 8.25877478e-10 -1.69420160e-10 -4.10603333e-10] [-8.25877478e-10 1.69420160e-10 -4.10603333e-10] [ 8.25877478e-10 1.69420160e-10 -4.10603333e-10] [-8.25877478e-10 -1.69420160e-10 -4.10603333e-10] [-8.25877478e-10 1.69420160e-10 4.10603333e-10] [ 8.25877478e-10 -1.69420160e-10 4.10603333e-10] [-5.41565033e-44 -1.31854530e-09 0.00000000e+00] [ 5.41565033e-44 1.31854530e-09 -8.10815372e-31] [ 5.41565033e-44 1.31854530e-09 0.00000000e+00] [ 4.05407686e-31 -1.31854530e-09 8.10815372e-31]] stress = [-1.05181019e-10 -4.55034818e-12 -1.70421806e-10 0.00000000e+00 0.00000000e+00 3.61246387e-33] energy per atom = -7.116470856799823 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP12_60_d_c, while relaxed is A2B_tP6_137_d_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.