element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_211_hi_i Parameter names: ['a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7706', '0.63443966', '0.16308402', '0.62664231'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0.63443966 0.63443966] [0.25 0.16308402 0.33691598] [0.25 0.62664231 0.87335769]] spacegroup = 211 cell = [[10.7706, 0, 0], [0, 10.7706, 0], [0, 0, 10.7706]] ========================================= Step Time Energy fmax BFGS: 0 16:19:37 -53.958105 0.909327 BFGS: 1 16:19:37 -54.516860 0.745921 BFGS: 2 16:19:37 -55.756518 0.770608 BFGS: 3 16:19:37 -56.350975 1.075718 BFGS: 4 16:19:37 -57.142583 1.366386 BFGS: 5 16:19:38 -57.942124 1.533231 BFGS: 6 16:19:38 -58.698848 1.601847 BFGS: 7 16:19:38 -59.382820 1.557205 BFGS: 8 16:19:38 -60.004562 1.364830 BFGS: 9 16:19:39 -60.588421 1.228323 BFGS: 10 16:19:39 -61.104310 1.192221 BFGS: 11 16:19:39 -61.461788 1.127920 BFGS: 12 16:19:39 -61.665835 1.068492 BFGS: 13 16:19:39 -61.812292 1.024174 BFGS: 14 16:19:39 -61.945570 0.990697 BFGS: 15 16:19:39 -62.074638 0.964323 BFGS: 16 16:19:39 -62.200600 0.942837 BFGS: 17 16:19:40 -62.323657 0.924798 BFGS: 18 16:19:40 -62.444270 0.909213 BFGS: 19 16:19:40 -62.563082 0.895397 BFGS: 20 16:19:40 -62.680723 0.882876 BFGS: 21 16:19:40 -62.797711 0.871328 BFGS: 22 16:19:40 -62.914432 0.860532 BFGS: 23 16:19:40 -63.031153 0.850331 BFGS: 24 16:19:40 -63.148053 0.840613 BFGS: 25 16:19:41 -63.265240 0.831226 BFGS: 26 16:19:41 -63.382773 0.822020 BFGS: 27 16:19:41 -63.500685 0.813085 BFGS: 28 16:19:41 -63.618926 0.804398 BFGS: 29 16:19:41 -63.737501 0.795917 BFGS: 30 16:19:41 -63.856378 0.787423 BFGS: 31 16:19:42 -63.975560 0.779111 BFGS: 32 16:19:42 -64.094995 0.770964 BFGS: 33 16:19:42 -64.214648 0.762968 BFGS: 34 16:19:42 -64.334479 0.755110 BFGS: 35 16:19:43 -64.454449 0.747380 BFGS: 36 16:19:43 -64.574518 0.739770 BFGS: 37 16:19:43 -64.694646 0.732271 BFGS: 38 16:19:43 -64.814783 0.724699 BFGS: 39 16:19:44 -64.934986 0.717209 BFGS: 40 16:19:44 -65.055123 0.709819 BFGS: 41 16:19:44 -65.175154 0.702522 BFGS: 42 16:19:44 -65.295034 0.695311 BFGS: 43 16:19:44 -65.414723 0.688184 BFGS: 44 16:19:45 -65.534184 0.681135 BFGS: 45 16:19:45 -65.653380 0.674162 BFGS: 46 16:19:45 -65.772276 0.667261 BFGS: 47 16:19:45 -65.890841 0.660430 BFGS: 48 16:19:45 -66.009041 0.653667 BFGS: 49 16:19:45 -66.126848 0.646970 BFGS: 50 16:19:45 -66.244232 0.640337 BFGS: 51 16:19:45 -66.361164 0.633766 BFGS: 52 16:19:45 -66.477619 0.627256 BFGS: 53 16:19:45 -66.593572 0.620806 BFGS: 54 16:19:46 -66.708997 0.614414 BFGS: 55 16:19:46 -66.823872 0.608078 BFGS: 56 16:19:46 -66.938175 0.601799 BFGS: 57 16:19:46 -67.051886 0.595575 BFGS: 58 16:19:46 -67.164984 0.589405 BFGS: 59 16:19:46 -67.277452 0.583288 BFGS: 60 16:19:46 -67.389272 0.577224 BFGS: 61 16:19:47 -67.500427 0.571212 BFGS: 62 16:19:47 -67.610903 0.565252 BFGS: 63 16:19:47 -67.720684 0.559342 BFGS: 64 16:19:47 -67.829759 0.553482 BFGS: 65 16:19:47 -67.938114 0.547672 BFGS: 66 16:19:47 -68.045738 0.541912 BFGS: 67 16:19:47 -68.152620 0.536200 BFGS: 68 16:19:47 -68.258751 0.530536 BFGS: 69 16:19:47 -68.364123 0.524921 BFGS: 70 16:19:47 -68.468726 0.519354 BFGS: 71 16:19:47 -68.572554 0.513834 BFGS: 72 16:19:48 -68.675600 0.508361 BFGS: 73 16:19:48 -68.777859 0.502934 BFGS: 74 16:19:48 -68.879325 0.497555 BFGS: 75 16:19:48 -68.979993 0.493635 BFGS: 76 16:19:48 -69.079861 0.489929 BFGS: 77 16:19:48 -69.178924 0.486191 BFGS: 78 16:19:48 -69.277181 0.482426 BFGS: 79 16:19:48 -69.374628 0.478638 BFGS: 80 16:19:49 -69.471264 0.474830 BFGS: 81 16:19:49 -69.567089 0.471005 BFGS: 82 16:19:49 -69.662132 0.467189 BFGS: 83 16:19:49 -69.756485 0.463550 BFGS: 84 16:19:49 -69.850043 0.459844 BFGS: 85 16:19:49 -69.942834 0.456147 BFGS: 86 16:19:49 -70.034848 0.452444 BFGS: 87 16:19:49 -70.126089 0.448744 BFGS: 88 16:19:49 -70.216556 0.445047 BFGS: 89 16:19:49 -70.306251 0.441358 BFGS: 90 16:19:50 -70.395178 0.437677 BFGS: 91 16:19:50 -70.483339 0.434008 BFGS: 92 16:19:50 -70.570737 0.430351 BFGS: 93 16:19:50 -70.657375 0.426709 BFGS: 94 16:19:50 -70.743258 0.423083 BFGS: 95 16:19:50 -70.828388 0.419474 BFGS: 96 16:19:50 -70.912771 0.415884 BFGS: 97 16:19:50 -70.996411 0.412314 BFGS: 98 16:19:50 -71.079311 0.408765 BFGS: 99 16:19:51 -71.161478 0.405238 BFGS: 100 16:19:51 -71.242915 0.401734 BFGS: 101 16:19:51 -71.323627 0.398253 BFGS: 102 16:19:51 -71.403620 0.394798 BFGS: 103 16:19:51 -71.482899 0.391368 BFGS: 104 16:19:51 -71.561470 0.387965 BFGS: 105 16:19:51 -71.639337 0.384588 BFGS: 106 16:19:51 -71.716506 0.381239 BFGS: 107 16:19:51 -71.792983 0.377918 BFGS: 108 16:19:51 -71.868773 0.374626 BFGS: 109 16:19:51 -71.943883 0.371363 BFGS: 110 16:19:52 -72.018318 0.368130 BFGS: 111 16:19:52 -72.092084 0.364926 BFGS: 112 16:19:52 -72.165188 0.361753 BFGS: 113 16:19:52 -72.237634 0.358610 BFGS: 114 16:19:52 -72.309429 0.355498 BFGS: 115 16:19:52 -72.380580 0.352418 BFGS: 116 16:19:52 -72.451083 0.349195 BFGS: 117 16:19:52 -72.520835 0.345655 BFGS: 118 16:19:53 -72.589811 0.342033 BFGS: 119 16:19:53 -72.658065 0.338496 BFGS: 120 16:19:54 -72.725595 0.334990 BFGS: 121 16:19:54 -72.792413 0.331529 BFGS: 122 16:19:54 -72.858533 0.328110 BFGS: 123 16:19:55 -72.923967 0.324732 BFGS: 124 16:19:55 -72.988717 0.321387 BFGS: 125 16:19:55 -73.052788 0.318078 BFGS: 126 16:19:55 -73.116187 0.314806 BFGS: 127 16:19:56 -73.178918 0.311571 BFGS: 128 16:19:56 -73.240989 0.308373 BFGS: 129 16:19:56 -73.302406 0.305212 BFGS: 130 16:19:56 -73.363176 0.302088 BFGS: 131 16:19:57 -73.423305 0.299000 BFGS: 132 16:19:57 -73.482800 0.295949 BFGS: 133 16:19:57 -73.541667 0.292933 BFGS: 134 16:19:57 -73.599903 0.290083 BFGS: 135 16:19:57 -73.657507 0.287211 BFGS: 136 16:19:58 -73.714499 0.284365 BFGS: 137 16:19:58 -73.770880 0.281536 BFGS: 138 16:19:58 -73.826656 0.278729 BFGS: 139 16:19:58 -73.881832 0.275944 BFGS: 140 16:19:59 -73.936411 0.273182 BFGS: 141 16:19:59 -73.990399 0.270443 BFGS: 142 16:19:59 -74.043802 0.267727 BFGS: 143 16:19:59 -74.096624 0.265036 BFGS: 144 16:20:00 -74.148871 0.262368 BFGS: 145 16:20:00 -74.200547 0.259725 BFGS: 146 16:20:00 -74.251659 0.257105 BFGS: 147 16:20:00 -74.302211 0.254510 BFGS: 148 16:20:00 -74.352209 0.251939 BFGS: 149 16:20:01 -74.401658 0.249393 BFGS: 150 16:20:01 -74.450563 0.246871 BFGS: 151 16:20:01 -74.498929 0.244373 BFGS: 152 16:20:01 -74.546762 0.241899 BFGS: 153 16:20:02 -74.594066 0.239450 BFGS: 154 16:20:02 -74.640848 0.237024 BFGS: 155 16:20:02 -74.687112 0.234623 BFGS: 156 16:20:02 -74.732863 0.232246 BFGS: 157 16:20:02 -74.778107 0.229893 BFGS: 158 16:20:02 -74.822848 0.227563 BFGS: 159 16:20:02 -74.867091 0.225258 BFGS: 160 16:20:03 -74.910843 0.222976 BFGS: 161 16:20:03 -74.954107 0.220718 BFGS: 162 16:20:03 -74.996888 0.218483 BFGS: 163 16:20:03 -75.039193 0.216271 BFGS: 164 16:20:04 -75.081024 0.214083 BFGS: 165 16:20:04 -75.122389 0.211917 BFGS: 166 16:20:04 -75.163290 0.209775 BFGS: 167 16:20:04 -75.203734 0.207655 BFGS: 168 16:20:04 -75.243725 0.205558 BFGS: 169 16:20:05 -75.283268 0.203483 BFGS: 170 16:20:05 -75.322367 0.201431 BFGS: 171 16:20:05 -75.361027 0.199401 BFGS: 172 16:20:05 -75.399254 0.197392 BFGS: 173 16:20:05 -75.437051 0.195406 BFGS: 174 16:20:05 -75.474423 0.193441 BFGS: 175 16:20:05 -75.511375 0.191498 BFGS: 176 16:20:05 -75.547911 0.189576 BFGS: 177 16:20:05 -75.584036 0.187676 BFGS: 178 16:20:05 -75.619754 0.185796 BFGS: 179 16:20:06 -75.655071 0.183937 BFGS: 180 16:20:06 -75.689989 0.182099 BFGS: 181 16:20:06 -75.724514 0.180282 BFGS: 182 16:20:06 -75.758649 0.178484 BFGS: 183 16:20:06 -75.792400 0.176707 BFGS: 184 16:20:06 -75.825770 0.174950 BFGS: 185 16:20:06 -75.858764 0.173212 BFGS: 186 16:20:06 -75.891385 0.171495 BFGS: 187 16:20:07 -75.923639 0.169796 BFGS: 188 16:20:07 -75.955528 0.168117 BFGS: 189 16:20:07 -75.987058 0.166457 BFGS: 190 16:20:07 -76.018231 0.164816 BFGS: 191 16:20:07 -76.049053 0.163194 BFGS: 192 16:20:07 -76.079527 0.161590 BFGS: 193 16:20:07 -76.109657 0.160005 BFGS: 194 16:20:07 -76.139447 0.158438 BFGS: 195 16:20:07 -76.168900 0.156889 BFGS: 196 16:20:08 -76.198021 0.155358 BFGS: 197 16:20:08 -76.226813 0.153844 BFGS: 198 16:20:08 -76.255281 0.152349 BFGS: 199 16:20:08 -76.283427 0.150870 BFGS: 200 16:20:08 -76.311255 0.149409 BFGS: 201 16:20:08 -76.338770 0.147965 BFGS: 202 16:20:08 -76.365974 0.146538 BFGS: 203 16:20:08 -76.392871 0.145128 BFGS: 204 16:20:08 -76.419465 0.143734 BFGS: 205 16:20:08 -76.445760 0.142356 BFGS: 206 16:20:09 -76.471758 0.140995 BFGS: 207 16:20:09 -76.497463 0.139637 BFGS: 208 16:20:09 -76.522865 0.138189 BFGS: 209 16:20:09 -76.547976 0.136895 BFGS: 210 16:20:09 -76.572783 0.135565 BFGS: 211 16:20:09 -76.597291 0.134246 BFGS: 212 16:20:09 -76.621501 0.132932 BFGS: 213 16:20:10 -76.645416 0.131627 BFGS: 214 16:20:10 -76.669039 0.130332 BFGS: 215 16:20:10 -76.692371 0.129046 BFGS: 216 16:20:10 -76.715417 0.127770 BFGS: 217 16:20:10 -76.738179 0.126505 BFGS: 218 16:20:10 -76.760660 0.125251 BFGS: 219 16:20:10 -76.782863 0.124007 BFGS: 220 16:20:10 -76.804790 0.122775 BFGS: 221 16:20:10 -76.826444 0.121553 BFGS: 222 16:20:11 -76.847829 0.120342 BFGS: 223 16:20:11 -76.868947 0.119143 BFGS: 224 16:20:11 -76.889800 0.117954 BFGS: 225 16:20:11 -76.910392 0.116776 BFGS: 226 16:20:11 -76.930725 0.115610 BFGS: 227 16:20:11 -76.950802 0.114454 BFGS: 228 16:20:12 -76.970626 0.113310 BFGS: 229 16:20:12 -76.990199 0.112176 BFGS: 230 16:20:12 -77.009523 0.111053 BFGS: 231 16:20:12 -77.028613 0.109943 BFGS: 232 16:20:12 -77.047478 0.108877 BFGS: 233 16:20:13 -77.066119 0.107820 BFGS: 234 16:20:13 -77.084539 0.106781 BFGS: 235 16:20:13 -77.102740 0.105756 BFGS: 236 16:20:13 -77.120726 0.104747 BFGS: 237 16:20:13 -77.138499 0.103752 BFGS: 238 16:20:13 -77.156062 0.102772 BFGS: 239 16:20:14 -77.173418 0.101807 BFGS: 240 16:20:14 -77.190568 0.100855 BFGS: 241 16:20:14 -77.207516 0.099918 BFGS: 242 16:20:14 -77.224264 0.099045 BFGS: 243 16:20:14 -77.240827 0.098643 BFGS: 244 16:20:14 -77.257182 0.097796 BFGS: 245 16:20:15 -77.273351 0.097018 BFGS: 246 16:20:15 -77.289331 0.096219 BFGS: 247 16:20:15 -77.305123 0.095421 BFGS: 248 16:20:15 -77.320729 0.094624 BFGS: 249 16:20:15 -77.336150 0.093831 BFGS: 250 16:20:15 -77.351388 0.093043 BFGS: 251 16:20:15 -77.366444 0.092261 BFGS: 252 16:20:16 -77.381321 0.091484 BFGS: 253 16:20:16 -77.396020 0.090715 BFGS: 254 16:20:16 -77.410543 0.089952 BFGS: 255 16:20:16 -77.424891 0.089195 BFGS: 256 16:20:16 -77.439068 0.088446 BFGS: 257 16:20:16 -77.453074 0.087703 BFGS: 258 16:20:16 -77.466912 0.086968 BFGS: 259 16:20:17 -77.480582 0.086239 BFGS: 260 16:20:17 -77.494087 0.085518 BFGS: 261 16:20:17 -77.507429 0.084804 BFGS: 262 16:20:17 -77.520609 0.084097 BFGS: 263 16:20:17 -77.533629 0.083398 BFGS: 264 16:20:17 -77.546491 0.082705 BFGS: 265 16:20:17 -77.559196 0.082020 BFGS: 266 16:20:18 -77.571751 0.081343 BFGS: 267 16:20:18 -77.584194 0.080786 BFGS: 268 16:20:18 -77.596529 0.080330 BFGS: 269 16:20:18 -77.608754 0.079867 BFGS: 270 16:20:18 -77.620872 0.079416 BFGS: 271 16:20:18 -77.632893 0.078975 BFGS: 272 16:20:18 -77.644823 0.078544 BFGS: 273 16:20:18 -77.656661 0.078124 BFGS: 274 16:20:19 -77.668411 0.077718 BFGS: 275 16:20:19 -77.680073 0.077327 BFGS: 276 16:20:19 -77.691649 0.076950 BFGS: 277 16:20:19 -77.703140 0.076589 BFGS: 278 16:20:19 -77.714550 0.076242 BFGS: 279 16:20:19 -77.725879 0.075909 BFGS: 280 16:20:19 -77.737128 0.075591 BFGS: 281 16:20:20 -77.748289 0.075187 BFGS: 282 16:20:20 -77.759289 0.074539 BFGS: 283 16:20:20 -77.770119 0.073762 BFGS: 284 16:20:20 -77.780786 0.073014 BFGS: 285 16:20:20 -77.791292 0.072270 BFGS: 286 16:20:20 -77.801638 0.071534 BFGS: 287 16:20:20 -77.811824 0.070803 BFGS: 288 16:20:20 -77.821852 0.070078 BFGS: 289 16:20:20 -77.831723 0.069359 BFGS: 290 16:20:20 -77.841438 0.068645 BFGS: 291 16:20:21 -77.851000 0.067936 BFGS: 292 16:20:21 -77.860443 0.067322 BFGS: 293 16:20:21 -77.869789 0.067020 BFGS: 294 16:20:21 -77.879030 0.066679 BFGS: 295 16:20:21 -77.888167 0.066345 BFGS: 296 16:20:21 -77.897202 0.066013 BFGS: 297 16:20:21 -77.906136 0.065685 BFGS: 298 16:20:21 -77.914969 0.065360 BFGS: 299 16:20:22 -77.923702 0.065039 BFGS: 300 16:20:22 -77.932337 0.064722 BFGS: 301 16:20:22 -77.940874 0.064409 BFGS: 302 16:20:22 -77.949315 0.064101 BFGS: 303 16:20:22 -77.957661 0.063796 BFGS: 304 16:20:22 -77.965911 0.063496 BFGS: 305 16:20:22 -77.974068 0.063200 BFGS: 306 16:20:22 -77.982133 0.062909 BFGS: 307 16:20:22 -77.990105 0.062621 BFGS: 308 16:20:23 -77.997987 0.062339 BFGS: 309 16:20:23 -78.005779 0.062060 BFGS: 310 16:20:23 -78.013482 0.061786 BFGS: 311 16:20:23 -78.021096 0.061517 BFGS: 312 16:20:23 -78.028624 0.061252 BFGS: 313 16:20:23 -78.036065 0.060991 BFGS: 314 16:20:23 -78.043420 0.060735 BFGS: 315 16:20:24 -78.050691 0.060483 BFGS: 316 16:20:24 -78.057877 0.060236 BFGS: 317 16:20:24 -78.065008 0.060415 BFGS: 318 16:20:24 -78.072095 0.060194 BFGS: 319 16:20:24 -78.079148 0.060001 BFGS: 320 16:20:24 -78.086166 0.059822 BFGS: 321 16:20:25 -78.093152 0.059662 BFGS: 322 16:20:25 -78.100106 0.059519 BFGS: 323 16:20:25 -78.107029 0.059394 BFGS: 324 16:20:25 -78.113921 0.059286 BFGS: 325 16:20:25 -78.120783 0.059195 BFGS: 326 16:20:25 -78.127617 0.059119 BFGS: 327 16:20:26 -78.134422 0.059060 BFGS: 328 16:20:26 -78.141200 0.059015 BFGS: 329 16:20:26 -78.147951 0.058986 BFGS: 330 16:20:26 -78.154676 0.058970 BFGS: 331 16:20:26 -78.161375 0.058967 BFGS: 332 16:20:26 -78.168049 0.058978 BFGS: 333 16:20:26 -78.174699 0.059001 BFGS: 334 16:20:26 -78.181324 0.059036 BFGS: 335 16:20:27 -78.187926 0.059083 BFGS: 336 16:20:27 -78.194505 0.059141 BFGS: 337 16:20:27 -78.201061 0.059210 BFGS: 338 16:20:27 -78.207594 0.059288 BFGS: 339 16:20:27 -78.214105 0.059377 BFGS: 340 16:20:27 -78.220595 0.059475 BFGS: 341 16:20:27 -78.227063 0.059582 BFGS: 342 16:20:27 -78.233510 0.059698 BFGS: 343 16:20:28 -78.239936 0.059822 BFGS: 344 16:20:28 -78.246341 0.059954 BFGS: 345 16:20:28 -78.252725 0.060093 BFGS: 346 16:20:28 -78.259089 0.060239 BFGS: 347 16:20:28 -78.265433 0.060393 BFGS: 348 16:20:28 -78.271756 0.060552 BFGS: 349 16:20:28 -78.278060 0.060718 BFGS: 350 16:20:28 -78.284343 0.060889 BFGS: 351 16:20:29 -78.290605 0.061065 BFGS: 352 16:20:29 -78.296848 0.061247 BFGS: 353 16:20:29 -78.303071 0.061433 BFGS: 354 16:20:29 -78.309273 0.061624 BFGS: 355 16:20:29 -78.315455 0.061818 BFGS: 356 16:20:29 -78.321616 0.062016 BFGS: 357 16:20:29 -78.327756 0.062217 BFGS: 358 16:20:29 -78.333876 0.062421 BFGS: 359 16:20:30 -78.339975 0.062627 BFGS: 360 16:20:30 -78.346052 0.062836 BFGS: 361 16:20:30 -78.352108 0.063046 BFGS: 362 16:20:30 -78.358142 0.063258 BFGS: 363 16:20:30 -78.364153 0.063471 BFGS: 364 16:20:30 -78.370142 0.063684 BFGS: 365 16:20:30 -78.376108 0.063898 BFGS: 366 16:20:30 -78.382051 0.064111 BFGS: 367 16:20:30 -78.387970 0.064324 BFGS: 368 16:20:31 -78.393865 0.064536 BFGS: 369 16:20:31 -78.399734 0.064747 BFGS: 370 16:20:31 -78.405579 0.064955 BFGS: 371 16:20:31 -78.411398 0.065162 BFGS: 372 16:20:31 -78.417190 0.065366 BFGS: 373 16:20:31 -78.422956 0.065566 BFGS: 374 16:20:31 -78.428693 0.065763 BFGS: 375 16:20:31 -78.434403 0.065955 BFGS: 376 16:20:32 -78.440083 0.066143 BFGS: 377 16:20:32 -78.445734 0.066326 BFGS: 378 16:20:32 -78.451354 0.066503 BFGS: 379 16:20:32 -78.456943 0.066673 BFGS: 380 16:20:32 -78.462501 0.066837 BFGS: 381 16:20:32 -78.468029 0.066993 BFGS: 382 16:20:32 -78.473566 0.067241 BFGS: 383 16:20:32 -78.479111 0.067621 BFGS: 384 16:20:33 -78.484657 0.067972 BFGS: 385 16:20:33 -78.490205 0.068312 BFGS: 386 16:20:33 -78.495753 0.068646 BFGS: 387 16:20:33 -78.501300 0.069134 BFGS: 388 16:20:33 -78.506844 0.069711 BFGS: 389 16:20:34 -78.512384 0.070291 BFGS: 390 16:20:34 -78.517920 0.070872 BFGS: 391 16:20:34 -78.523449 0.071451 BFGS: 392 16:20:34 -78.528971 0.072029 BFGS: 393 16:20:34 -78.534484 0.072602 BFGS: 394 16:20:35 -78.539986 0.073170 BFGS: 395 16:20:35 -78.545477 0.073731 BFGS: 396 16:20:35 -78.550955 0.074284 BFGS: 397 16:20:35 -78.556418 0.074828 BFGS: 398 16:20:35 -78.561864 0.075362 BFGS: 399 16:20:35 -78.567294 0.075883 BFGS: 400 16:20:35 -78.572703 0.076391 BFGS: 401 16:20:35 -78.578093 0.076884 BFGS: 402 16:20:35 -78.583459 0.077360 BFGS: 403 16:20:36 -78.588802 0.077819 BFGS: 404 16:20:36 -78.594120 0.078257 BFGS: 405 16:20:36 -78.599411 0.078675 BFGS: 406 16:20:36 -78.604673 0.079069 BFGS: 407 16:20:36 -78.609906 0.079438 BFGS: 408 16:20:36 -78.615107 0.079781 BFGS: 409 16:20:36 -78.620275 0.080094 BFGS: 410 16:20:36 -78.625409 0.080377 BFGS: 411 16:20:37 -78.630508 0.080627 BFGS: 412 16:20:37 -78.635570 0.080842 BFGS: 413 16:20:37 -78.640595 0.081020 BFGS: 414 16:20:37 -78.645581 0.081157 BFGS: 415 16:20:37 -78.650527 0.081252 BFGS: 416 16:20:37 -78.655434 0.081302 BFGS: 417 16:20:37 -78.660299 0.081303 BFGS: 418 16:20:37 -78.665030 0.081220 BFGS: 419 16:20:37 -78.669678 0.080834 BFGS: 420 16:20:37 -78.674251 0.080152 BFGS: 421 16:20:38 -78.678763 0.079242 BFGS: 422 16:20:38 -78.683229 0.078133 BFGS: 423 16:20:38 -78.687671 0.076831 BFGS: 424 16:20:38 -78.692118 0.075324 BFGS: 425 16:20:38 -78.696608 0.073590 BFGS: 426 16:20:38 -78.701194 0.071589 BFGS: 427 16:20:38 -78.705951 0.069264 BFGS: 428 16:20:38 -78.711147 0.066528 BFGS: 429 16:20:38 -78.716620 0.064637 BFGS: 430 16:20:39 -78.722437 0.062647 BFGS: 431 16:20:39 -78.728742 0.060379 BFGS: 432 16:20:39 -78.735776 0.057658 BFGS: 433 16:20:39 -78.743973 0.054203 BFGS: 434 16:20:39 -78.754296 0.049417 BFGS: 435 16:20:39 -78.769804 0.048026 BFGS: 436 16:20:39 -78.787370 0.047107 BFGS: 437 16:20:39 -78.797672 0.045562 BFGS: 438 16:20:39 -78.805480 0.043985 BFGS: 439 16:20:39 -78.812493 0.042316 BFGS: 440 16:20:40 -78.819035 0.040553 BFGS: 441 16:20:40 -78.825208 0.038710 BFGS: 442 16:20:40 -78.831051 0.036798 BFGS: 443 16:20:40 -78.836582 0.034833 BFGS: 444 16:20:40 -78.841805 0.032825 BFGS: 445 16:20:40 -78.846724 0.030783 BFGS: 446 16:20:40 -78.851340 0.028718 BFGS: 447 16:20:40 -78.855652 0.026636 BFGS: 448 16:20:40 -78.859661 0.024547 BFGS: 449 16:20:40 -78.863368 0.022458 BFGS: 450 16:20:41 -78.866774 0.020378 BFGS: 451 16:20:41 -78.869883 0.018318 BFGS: 452 16:20:41 -78.872698 0.016286 BFGS: 453 16:20:41 -78.875225 0.014296 BFGS: 454 16:20:41 -78.877470 0.012358 BFGS: 455 16:20:41 -78.879439 0.010487 BFGS: 456 16:20:41 -78.881142 0.008696 BFGS: 457 16:20:41 -78.882587 0.007001 BFGS: 458 16:20:41 -78.883785 0.005416 BFGS: 459 16:20:41 -78.884745 0.004208 BFGS: 460 16:20:41 -78.885477 0.003708 BFGS: 461 16:20:42 -78.885869 0.003026 BFGS: 462 16:20:42 -78.885924 0.000469 BFGS: 463 16:20:42 -78.885929 0.000439 BFGS: 464 16:20:42 -78.885930 0.000359 BFGS: 465 16:20:42 -78.885930 0.000156 BFGS: 466 16:20:42 -78.885930 0.000020 BFGS: 467 16:20:42 -78.885930 0.000001 BFGS: 468 16:20:42 -78.885930 0.000000 BFGS: 469 16:20:42 -78.885930 0.000000 BFGS: 470 16:20:42 -78.885930 0.000000 Minimization converged after 470 steps. Maximum force component: 3.924820737999386e-11 eV/Angstrom Maximum stress component: 1.3434183961159597e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.20030015e-33 7.19607209e-01 7.19607209e-01] [2.10168972e-32 2.80392791e-01 7.19607209e-01] [0.00000000e+00 7.19607209e-01 2.80392791e-01] [1.17921574e-33 2.80392791e-01 2.80392791e-01] [7.19607209e-01 1.49761989e-32 7.19607209e-01] [7.19607209e-01 0.00000000e+00 2.80392791e-01] [2.80392791e-01 8.24632258e-17 7.19607209e-01] [2.80392791e-01 0.00000000e+00 2.80392791e-01] [7.19607209e-01 7.19607209e-01 6.56166480e-33] [2.80392791e-01 7.19607209e-01 0.00000000e+00] [7.19607209e-01 2.80392791e-01 0.00000000e+00] [2.80392791e-01 2.80392791e-01 8.24632258e-17] [5.00000000e-01 2.19607209e-01 2.19607209e-01] [5.00000000e-01 7.80392791e-01 2.19607209e-01] [5.00000000e-01 2.19607209e-01 7.80392791e-01] [5.00000000e-01 7.80392791e-01 7.80392791e-01] [2.19607209e-01 5.00000000e-01 2.19607209e-01] [2.19607209e-01 5.00000000e-01 7.80392791e-01] [7.80392791e-01 5.00000000e-01 2.19607209e-01] [7.80392791e-01 5.00000000e-01 7.80392791e-01] [2.19607209e-01 2.19607209e-01 5.00000000e-01] [7.80392791e-01 2.19607209e-01 5.00000000e-01] [2.19607209e-01 7.80392791e-01 5.00000000e-01] [7.80392791e-01 7.80392791e-01 5.00000000e-01] [2.50000000e-01 1.78921601e-01 3.21078399e-01] [7.50000000e-01 8.21078399e-01 3.21078399e-01] [7.50000000e-01 1.78921601e-01 6.78921601e-01] [2.50000000e-01 8.21078399e-01 6.78921601e-01] [3.21078399e-01 2.50000000e-01 1.78921601e-01] [3.21078399e-01 7.50000000e-01 8.21078399e-01] [6.78921601e-01 7.50000000e-01 1.78921601e-01] [6.78921601e-01 2.50000000e-01 8.21078399e-01] [1.78921601e-01 3.21078399e-01 2.50000000e-01] [8.21078399e-01 3.21078399e-01 7.50000000e-01] [1.78921601e-01 6.78921601e-01 7.50000000e-01] [8.21078399e-01 6.78921601e-01 2.50000000e-01] [1.78921601e-01 2.50000000e-01 6.78921601e-01] [8.21078399e-01 7.50000000e-01 6.78921601e-01] [1.78921601e-01 7.50000000e-01 3.21078399e-01] [8.21078399e-01 2.50000000e-01 3.21078399e-01] [2.50000000e-01 3.21078399e-01 8.21078399e-01] [7.50000000e-01 3.21078399e-01 1.78921601e-01] [7.50000000e-01 6.78921601e-01 8.21078399e-01] [2.50000000e-01 6.78921601e-01 1.78921601e-01] [3.21078399e-01 1.78921601e-01 7.50000000e-01] [3.21078399e-01 8.21078399e-01 2.50000000e-01] [6.78921601e-01 1.78921601e-01 2.50000000e-01] [6.78921601e-01 8.21078399e-01 7.50000000e-01] [2.50000000e-01 6.64770314e-01 8.35229686e-01] [7.50000000e-01 3.35229686e-01 8.35229686e-01] [7.50000000e-01 6.64770314e-01 1.64770314e-01] [2.50000000e-01 3.35229686e-01 1.64770314e-01] [8.35229686e-01 2.50000000e-01 6.64770314e-01] [8.35229686e-01 7.50000000e-01 3.35229686e-01] [1.64770314e-01 7.50000000e-01 6.64770314e-01] [1.64770314e-01 2.50000000e-01 3.35229686e-01] [6.64770314e-01 8.35229686e-01 2.50000000e-01] [3.35229686e-01 8.35229686e-01 7.50000000e-01] [6.64770314e-01 1.64770314e-01 7.50000000e-01] [3.35229686e-01 1.64770314e-01 2.50000000e-01] [6.64770314e-01 2.50000000e-01 1.64770314e-01] [3.35229686e-01 7.50000000e-01 1.64770314e-01] [6.64770314e-01 7.50000000e-01 8.35229686e-01] [3.35229686e-01 2.50000000e-01 8.35229686e-01] [2.50000000e-01 8.35229686e-01 3.35229686e-01] [7.50000000e-01 8.35229686e-01 6.64770314e-01] [7.50000000e-01 1.64770314e-01 3.35229686e-01] [2.50000000e-01 1.64770314e-01 6.64770314e-01] [8.35229686e-01 6.64770314e-01 7.50000000e-01] [8.35229686e-01 3.35229686e-01 2.50000000e-01] [1.64770314e-01 6.64770314e-01 2.50000000e-01] [1.64770314e-01 3.35229686e-01 7.50000000e-01]] cellpar = Cell([[13.824433762304377, -6.275691277141818e-33, 2.554300051617774e-33], [-1.5786184386686235e-32, 13.824433762304377, 9.923141959247552e-19], [-2.5660990343205858e-33, 9.923141959247675e-19, 13.824433762304377]]) forces = [[-5.67997674e-31 -1.74524882e-11 -1.74524882e-11] [-1.13599535e-30 1.74524882e-11 -1.74524882e-11] [-6.81597208e-31 -1.74524882e-11 1.74524882e-11] [-2.31686169e-44 1.74524882e-11 1.74524882e-11] [-1.74524882e-11 -1.93433219e-30 -1.74524882e-11] [-1.74524882e-11 4.57538237e-31 1.74524882e-11] [ 1.74524882e-11 -1.02553591e-30 -1.74524882e-11] [ 1.74524882e-11 3.43938703e-31 1.74524882e-11] [-1.74524882e-11 -1.74524882e-11 -1.70713312e-30] [ 1.74524882e-11 -1.74524882e-11 -2.61592940e-30] [-1.74524882e-11 1.74524882e-11 1.25273498e-30] [ 1.74524882e-11 1.74524882e-11 7.98336842e-31] [-6.81597208e-31 -1.74524882e-11 -1.74524882e-11] [-2.27199069e-31 1.74524882e-11 -1.74524882e-11] [ 6.81597208e-31 -1.74524882e-11 1.74524882e-11] [-2.31686169e-44 1.74524882e-11 1.74524882e-11] [-1.74524882e-11 -1.93433219e-30 -1.74524882e-11] [-1.74524882e-11 9.11936376e-31 1.74524882e-11] [ 1.74524882e-11 -1.25273498e-30 -1.74524882e-11] [ 1.74524882e-11 7.98336842e-31 1.74524882e-11] [-1.74524882e-11 -1.74524882e-11 -1.25273498e-30] [ 1.74524882e-11 -1.74524882e-11 -2.16153126e-30] [-1.74524882e-11 1.74524882e-11 1.25273498e-30] [ 1.74524882e-11 1.74524882e-11 9.11936376e-31] [ 9.08796278e-31 -3.54303002e-11 3.54303002e-11] [-3.97598371e-31 3.54303002e-11 3.54303002e-11] [ 2.61278930e-30 -3.54303002e-11 -3.54303002e-11] [-3.38814306e-44 3.54303002e-11 -3.54303002e-11] [ 3.54303002e-11 -6.11985480e-31 -3.54303002e-11] [ 3.54303002e-11 1.63438129e-30 3.54303002e-11] [-3.54303002e-11 -1.63438129e-30 -3.54303002e-11] [-3.54303002e-11 9.52784084e-31 3.54303002e-11] [-3.54303002e-11 3.54303002e-11 -1.83211263e-31] [ 3.54303002e-11 3.54303002e-11 2.77037664e-30] [-3.54303002e-11 -3.54303002e-11 -2.11717931e-30] [ 3.54303002e-11 -3.54303002e-11 -4.36077013e-30] [-3.54303002e-11 -2.54317757e-30 -3.54303002e-11] [ 3.54303002e-11 -1.63438129e-30 -3.54303002e-11] [-3.54303002e-11 4.81516826e-30 3.54303002e-11] [ 3.54303002e-11 4.36077013e-30 3.54303002e-11] [-2.21519093e-30 3.54303002e-11 3.54303002e-11] [-3.38814306e-44 3.54303002e-11 -3.54303002e-11] [ 9.08796278e-31 -3.54303002e-11 3.54303002e-11] [-7.95196743e-31 -3.54303002e-11 -3.54303002e-11] [ 3.54303002e-11 -3.54303002e-11 -7.25585014e-31] [ 3.54303002e-11 3.54303002e-11 2.88397617e-30] [-3.54303002e-11 -3.54303002e-11 -1.63438129e-30] [-3.54303002e-11 3.54303002e-11 1.63438129e-30] [-1.02239581e-30 -3.92482074e-11 3.92482074e-11] [ 2.27199069e-31 3.92482074e-11 3.92482074e-11] [-2.27199069e-31 -3.92482074e-11 -3.92482074e-11] [-2.27199069e-31 3.92482074e-11 -3.92482074e-11] [ 3.92482074e-11 -2.59002687e-30 -3.92482074e-11] [ 3.92482074e-11 3.04442501e-30 3.92482074e-11] [-3.92482074e-11 -3.01602512e-30 -3.92482074e-11] [-3.92482074e-11 3.32842384e-30 3.92482074e-11] [-3.92482074e-11 3.92482074e-11 4.29401989e-30] [ 3.92482074e-11 3.92482074e-11 3.61242268e-30] [-3.92482074e-11 -3.92482074e-11 -1.90842966e-30] [ 3.92482074e-11 -3.92482074e-11 -2.36282780e-30] [-3.92482074e-11 -2.81722594e-30 -3.92482074e-11] [ 3.92482074e-11 -1.90842966e-30 -3.92482074e-11] [-3.92482074e-11 2.07882896e-30 3.92482074e-11] [ 3.92482074e-11 2.24922826e-30 3.92482074e-11] [-1.02239581e-30 3.92482074e-11 3.92482074e-11] [-4.54398139e-31 3.92482074e-11 -3.92482074e-11] [ 2.83998837e-31 -3.92482074e-11 3.92482074e-11] [ 1.34899447e-30 -3.92482074e-11 -3.92482074e-11] [ 3.92482074e-11 -3.92482074e-11 -3.15802454e-30] [ 3.92482074e-11 3.92482074e-11 3.55562291e-30] [-3.92482074e-11 -3.92482074e-11 -1.90842966e-30] [-3.92482074e-11 3.92482074e-11 3.49882314e-30]] stress = [ 1.34341840e-12 1.34341840e-12 1.34341840e-12 2.36003735e-31 -3.76220581e-35 -1.10429715e-53] energy per atom = -1.0956379109797794 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0