element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 16:12:42 -119.575020 0.557065 BFGS: 1 16:12:43 -119.730652 0.424353 BFGS: 2 16:12:43 -120.086969 0.388651 BFGS: 3 16:12:44 -120.096153 0.389378 BFGS: 4 16:12:44 -120.109673 0.388054 BFGS: 5 16:12:45 -120.119705 0.384526 BFGS: 6 16:12:45 -120.132480 0.378152 BFGS: 7 16:12:45 -120.148381 0.370416 BFGS: 8 16:12:45 -120.164993 0.363440 BFGS: 9 16:12:46 -120.182244 0.357178 BFGS: 10 16:12:46 -120.199639 0.351497 BFGS: 11 16:12:46 -120.216809 0.346270 BFGS: 12 16:12:46 -120.233582 0.341392 BFGS: 13 16:12:46 -120.249930 0.336777 BFGS: 14 16:12:46 -120.265908 0.332359 BFGS: 15 16:12:47 -120.281598 0.328088 BFGS: 16 16:12:47 -120.297085 0.323928 BFGS: 17 16:12:47 -120.312442 0.319853 BFGS: 18 16:12:47 -120.327726 0.315842 BFGS: 19 16:12:47 -120.342980 0.311882 BFGS: 20 16:12:48 -120.358236 0.307963 BFGS: 21 16:12:48 -120.373513 0.304080 BFGS: 22 16:12:48 -120.388825 0.300223 BFGS: 23 16:12:48 -120.404179 0.296391 BFGS: 24 16:12:48 -120.419577 0.292578 BFGS: 25 16:12:49 -120.435018 0.288785 BFGS: 26 16:12:49 -120.450499 0.285009 BFGS: 27 16:12:49 -120.466015 0.281248 BFGS: 28 16:12:50 -120.481560 0.277503 BFGS: 29 16:12:51 -120.497125 0.273773 BFGS: 30 16:12:52 -120.512704 0.270058 BFGS: 31 16:12:52 -120.528286 0.266357 BFGS: 32 16:12:53 -120.543863 0.262670 BFGS: 33 16:12:53 -120.559426 0.258998 BFGS: 34 16:12:54 -120.574965 0.255340 BFGS: 35 16:12:54 -120.590470 0.251697 BFGS: 36 16:12:54 -120.605934 0.248068 BFGS: 37 16:12:54 -120.621345 0.244455 BFGS: 38 16:12:54 -120.636695 0.240857 BFGS: 39 16:12:54 -120.651976 0.237274 BFGS: 40 16:12:54 -120.667177 0.233706 BFGS: 41 16:12:54 -120.682291 0.230155 BFGS: 42 16:12:54 -120.697309 0.226619 BFGS: 43 16:12:55 -120.712223 0.223100 BFGS: 44 16:12:55 -120.727025 0.219598 BFGS: 45 16:12:55 -120.741708 0.216127 BFGS: 46 16:12:55 -120.756260 0.212671 BFGS: 47 16:12:55 -120.770673 0.209231 BFGS: 48 16:12:55 -120.784943 0.205808 BFGS: 49 16:12:55 -120.799065 0.202401 BFGS: 50 16:12:55 -120.813033 0.199012 BFGS: 51 16:12:56 -120.826842 0.195640 BFGS: 52 16:12:56 -120.840487 0.192285 BFGS: 53 16:12:56 -120.853964 0.188948 BFGS: 54 16:12:56 -120.867269 0.185629 BFGS: 55 16:12:56 -120.880397 0.182327 BFGS: 56 16:12:56 -120.893345 0.179043 BFGS: 57 16:12:57 -120.906109 0.175777 BFGS: 58 16:12:57 -120.918685 0.172529 BFGS: 59 16:12:58 -120.931072 0.169300 BFGS: 60 16:12:58 -120.943266 0.166088 BFGS: 61 16:12:59 -120.955264 0.162894 BFGS: 62 16:12:59 -120.967065 0.159718 BFGS: 63 16:13:00 -120.978666 0.156561 BFGS: 64 16:13:01 -120.990065 0.153421 BFGS: 65 16:13:01 -121.001262 0.150300 BFGS: 66 16:13:02 -121.012253 0.147197 BFGS: 67 16:13:03 -121.023039 0.144112 BFGS: 68 16:13:03 -121.033618 0.141045 BFGS: 69 16:13:04 -121.043989 0.137951 BFGS: 70 16:13:05 -121.054152 0.134803 BFGS: 71 16:13:05 -121.064113 0.131675 BFGS: 72 16:13:06 -121.073866 0.128564 BFGS: 73 16:13:06 -121.083410 0.125472 BFGS: 74 16:13:06 -121.092742 0.122398 BFGS: 75 16:13:07 -121.101861 0.119342 BFGS: 76 16:13:07 -121.110767 0.116303 BFGS: 77 16:13:08 -121.119460 0.113283 BFGS: 78 16:13:08 -121.127939 0.110281 BFGS: 79 16:13:08 -121.136204 0.107296 BFGS: 80 16:13:08 -121.144256 0.104329 BFGS: 81 16:13:08 -121.152095 0.101380 BFGS: 82 16:13:09 -121.159720 0.098449 BFGS: 83 16:13:09 -121.167133 0.095536 BFGS: 84 16:13:09 -121.174333 0.092640 BFGS: 85 16:13:09 -121.181323 0.089763 BFGS: 86 16:13:10 -121.188101 0.086903 BFGS: 87 16:13:10 -121.194670 0.084030 BFGS: 88 16:13:10 -121.201025 0.081082 BFGS: 89 16:13:11 -121.207171 0.078151 BFGS: 90 16:13:11 -121.213106 0.075238 BFGS: 91 16:13:11 -121.218830 0.072344 BFGS: 92 16:13:11 -121.224343 0.069468 BFGS: 93 16:13:12 -121.229648 0.070783 BFGS: 94 16:13:13 -121.234745 0.073530 BFGS: 95 16:13:13 -121.239635 0.076268 BFGS: 96 16:13:14 -121.244320 0.078997 BFGS: 97 16:13:14 -121.248802 0.081716 BFGS: 98 16:13:14 -121.253081 0.084426 BFGS: 99 16:13:15 -121.257161 0.087126 BFGS: 100 16:13:15 -121.261042 0.089815 BFGS: 101 16:13:15 -121.264726 0.092493 BFGS: 102 16:13:16 -121.268216 0.095160 BFGS: 103 16:13:16 -121.271514 0.097815 BFGS: 104 16:13:16 -121.274622 0.100458 BFGS: 105 16:13:17 -121.277542 0.103088 BFGS: 106 16:13:17 -121.280278 0.105705 BFGS: 107 16:13:17 -121.282832 0.108309 BFGS: 108 16:13:17 -121.285208 0.110900 BFGS: 109 16:13:17 -121.287408 0.113499 BFGS: 110 16:13:17 -121.289438 0.116085 BFGS: 111 16:13:17 -121.291300 0.118656 BFGS: 112 16:13:18 -121.293001 0.121210 BFGS: 113 16:13:18 -121.294546 0.123747 BFGS: 114 16:13:18 -121.295942 0.126264 BFGS: 115 16:13:18 -121.297196 0.128762 BFGS: 116 16:13:18 -121.298319 0.131237 BFGS: 117 16:13:19 -121.299322 0.133687 BFGS: 118 16:13:19 -121.300221 0.136109 BFGS: 119 16:13:19 -121.301036 0.138499 BFGS: 120 16:13:20 -121.301791 0.140850 BFGS: 121 16:13:20 -121.302520 0.143157 BFGS: 122 16:13:20 -121.303264 0.145406 BFGS: 123 16:13:20 -121.304067 0.147588 BFGS: 124 16:13:21 -121.304980 0.149694 BFGS: 125 16:13:21 -121.306049 0.151712 BFGS: 126 16:13:21 -121.307317 0.153634 BFGS: 127 16:13:22 -121.308820 0.155452 BFGS: 128 16:13:22 -121.310585 0.157160 BFGS: 129 16:13:22 -121.312633 0.158754 BFGS: 130 16:13:22 -121.314978 0.160229 BFGS: 131 16:13:23 -121.317626 0.161585 BFGS: 132 16:13:23 -121.320578 0.162820 BFGS: 133 16:13:24 -121.323828 0.163934 BFGS: 134 16:13:24 -121.327365 0.164969 BFGS: 135 16:13:24 -121.331175 0.165915 BFGS: 136 16:13:25 -121.335238 0.166759 BFGS: 137 16:13:25 -121.339525 0.167508 BFGS: 138 16:13:26 -121.344006 0.168166 BFGS: 139 16:13:26 -121.348648 0.168743 BFGS: 140 16:13:27 -121.353338 0.169238 BFGS: 141 16:13:27 -121.358032 0.169664 BFGS: 142 16:13:28 -121.362728 0.170036 BFGS: 143 16:13:28 -121.367421 0.170365 BFGS: 144 16:13:28 -121.372109 0.170663 BFGS: 145 16:13:29 -121.376791 0.170939 BFGS: 146 16:13:29 -121.381464 0.171203 BFGS: 147 16:13:30 -121.386131 0.171459 BFGS: 148 16:13:31 -121.390801 0.171711 BFGS: 149 16:13:31 -121.395492 0.171951 BFGS: 150 16:13:32 -121.400221 0.172173 BFGS: 151 16:13:32 -121.405001 0.172368 BFGS: 152 16:13:32 -121.409844 0.172531 BFGS: 153 16:13:33 -121.414759 0.172658 BFGS: 154 16:13:33 -121.419752 0.172745 BFGS: 155 16:13:33 -121.424829 0.172781 BFGS: 156 16:13:34 -121.430004 0.172744 BFGS: 157 16:13:34 -121.435289 0.172668 BFGS: 158 16:13:34 -121.440683 0.172525 BFGS: 159 16:13:34 -121.446184 0.172332 BFGS: 160 16:13:34 -121.451792 0.172104 BFGS: 161 16:13:34 -121.457508 0.171841 BFGS: 162 16:13:34 -121.463333 0.171545 BFGS: 163 16:13:34 -121.469267 0.171218 BFGS: 164 16:13:34 -121.475310 0.170953 BFGS: 165 16:13:35 -121.481459 0.170660 BFGS: 166 16:13:35 -121.487719 0.170341 BFGS: 167 16:13:35 -121.494091 0.170000 BFGS: 168 16:13:35 -121.500578 0.169638 BFGS: 169 16:13:35 -121.507183 0.169256 BFGS: 170 16:13:35 -121.513910 0.168857 BFGS: 171 16:13:35 -121.520762 0.168442 BFGS: 172 16:13:35 -121.527743 0.168011 BFGS: 173 16:13:36 -121.534856 0.167567 BFGS: 174 16:13:36 -121.542104 0.167115 BFGS: 175 16:13:36 -121.549479 0.166653 BFGS: 176 16:13:36 -121.556987 0.166182 BFGS: 177 16:13:36 -121.564632 0.165704 BFGS: 178 16:13:36 -121.572421 0.165219 BFGS: 179 16:13:36 -121.580359 0.164729 BFGS: 180 16:13:36 -121.588450 0.164233 BFGS: 181 16:13:37 -121.596655 0.163736 BFGS: 182 16:13:37 -121.604926 0.163239 BFGS: 183 16:13:37 -121.613265 0.162745 BFGS: 184 16:13:37 -121.621672 0.162254 BFGS: 185 16:13:37 -121.630148 0.161765 BFGS: 186 16:13:37 -121.638694 0.161281 BFGS: 187 16:13:37 -121.647311 0.160800 BFGS: 188 16:13:37 -121.656000 0.160324 BFGS: 189 16:13:37 -121.664761 0.159852 BFGS: 190 16:13:38 -121.673596 0.159386 BFGS: 191 16:13:38 -121.682505 0.158925 BFGS: 192 16:13:38 -121.691490 0.158469 BFGS: 193 16:13:38 -121.700551 0.158019 BFGS: 194 16:13:38 -121.709689 0.157574 BFGS: 195 16:13:39 -121.718906 0.157129 BFGS: 196 16:13:39 -121.728203 0.156686 BFGS: 197 16:13:39 -121.737583 0.156249 BFGS: 198 16:13:40 -121.747044 0.155819 BFGS: 199 16:13:40 -121.756588 0.155395 BFGS: 200 16:13:40 -121.766215 0.154977 BFGS: 201 16:13:40 -121.775925 0.154565 BFGS: 202 16:13:40 -121.785719 0.154160 BFGS: 203 16:13:40 -121.795596 0.153761 BFGS: 204 16:13:40 -121.805558 0.153369 BFGS: 205 16:13:40 -121.815605 0.152984 BFGS: 206 16:13:40 -121.825736 0.152605 BFGS: 207 16:13:41 -121.835952 0.152233 BFGS: 208 16:13:41 -121.846252 0.151867 BFGS: 209 16:13:41 -121.856638 0.151509 BFGS: 210 16:13:41 -121.867109 0.151156 BFGS: 211 16:13:41 -121.877665 0.150811 BFGS: 212 16:13:41 -121.888305 0.150473 BFGS: 213 16:13:41 -121.899031 0.150130 BFGS: 214 16:13:41 -121.909841 0.149774 BFGS: 215 16:13:41 -121.920732 0.149426 BFGS: 216 16:13:41 -121.931706 0.149084 BFGS: 217 16:13:41 -121.942763 0.148749 BFGS: 218 16:13:41 -121.953903 0.148419 BFGS: 219 16:13:42 -121.965127 0.148091 BFGS: 220 16:13:42 -121.976432 0.147735 BFGS: 221 16:13:42 -121.987808 0.147381 BFGS: 222 16:13:42 -121.999261 0.147031 BFGS: 223 16:13:42 -122.010791 0.146685 BFGS: 224 16:13:43 -122.022400 0.146346 BFGS: 225 16:13:43 -122.034089 0.146011 BFGS: 226 16:13:44 -122.045856 0.145683 BFGS: 227 16:13:44 -122.057703 0.145359 BFGS: 228 16:13:45 -122.069628 0.145042 BFGS: 229 16:13:45 -122.081632 0.144729 BFGS: 230 16:13:46 -122.093714 0.144422 BFGS: 231 16:13:47 -122.105874 0.144121 BFGS: 232 16:13:47 -122.118111 0.143825 BFGS: 233 16:13:48 -122.130425 0.143535 BFGS: 234 16:13:48 -122.142816 0.143250 BFGS: 235 16:13:49 -122.155282 0.142971 BFGS: 236 16:13:49 -122.167824 0.142697 BFGS: 237 16:13:49 -122.180441 0.142429 BFGS: 238 16:13:49 -122.193132 0.142166 BFGS: 239 16:13:49 -122.205897 0.141908 BFGS: 240 16:13:49 -122.218736 0.141656 BFGS: 241 16:13:50 -122.231648 0.141410 BFGS: 242 16:13:50 -122.244632 0.141197 BFGS: 243 16:13:50 -122.257700 0.141022 BFGS: 244 16:13:50 -122.270860 0.140847 BFGS: 245 16:13:50 -122.284103 0.140870 BFGS: 246 16:13:50 -122.297423 0.142493 BFGS: 247 16:13:51 -122.310817 0.144108 BFGS: 248 16:13:51 -122.324284 0.145715 BFGS: 249 16:13:51 -122.337822 0.147313 BFGS: 250 16:13:51 -122.351430 0.148900 BFGS: 251 16:13:51 -122.365106 0.150476 BFGS: 252 16:13:51 -122.378851 0.152042 BFGS: 253 16:13:52 -122.392663 0.153595 BFGS: 254 16:13:52 -122.406541 0.155137 BFGS: 255 16:13:52 -122.420478 0.156508 BFGS: 256 16:13:52 -122.434450 0.157887 BFGS: 257 16:13:52 -122.448467 0.159239 BFGS: 258 16:13:52 -122.462533 0.160572 BFGS: 259 16:13:53 -122.476651 0.161888 BFGS: 260 16:13:53 -122.490822 0.163189 BFGS: 261 16:13:53 -122.505045 0.164474 BFGS: 262 16:13:53 -122.519321 0.165746 BFGS: 263 16:13:53 -122.533639 0.166773 BFGS: 264 16:13:53 -122.547943 0.167723 BFGS: 265 16:13:54 -122.562260 0.168636 BFGS: 266 16:13:54 -122.576602 0.169528 BFGS: 267 16:13:54 -122.590971 0.170402 BFGS: 268 16:13:54 -122.605371 0.171262 BFGS: 269 16:13:54 -122.619800 0.172107 BFGS: 270 16:13:54 -122.634258 0.172939 BFGS: 271 16:13:55 -122.648746 0.173757 BFGS: 272 16:13:55 -122.663262 0.174561 BFGS: 273 16:13:55 -122.677805 0.175352 BFGS: 274 16:13:55 -122.692376 0.176128 BFGS: 275 16:13:55 -122.706973 0.176891 BFGS: 276 16:13:55 -122.721595 0.177639 BFGS: 277 16:13:56 -122.736242 0.178374 BFGS: 278 16:13:56 -122.750912 0.179093 BFGS: 279 16:13:56 -122.765606 0.179833 BFGS: 280 16:13:56 -122.780318 0.180556 BFGS: 281 16:13:56 -122.795050 0.181261 BFGS: 282 16:13:56 -122.809801 0.181949 BFGS: 283 16:13:57 -122.824573 0.182620 BFGS: 284 16:13:57 -122.839364 0.183276 BFGS: 285 16:13:57 -122.854174 0.183915 BFGS: 286 16:13:58 -122.869003 0.184539 BFGS: 287 16:13:58 -122.883849 0.185147 BFGS: 288 16:13:58 -122.898712 0.185739 BFGS: 289 16:13:58 -122.913590 0.186315 BFGS: 290 16:13:58 -122.928483 0.186875 BFGS: 291 16:13:58 -122.943391 0.187418 BFGS: 292 16:13:59 -122.958312 0.187945 BFGS: 293 16:13:59 -122.973245 0.188456 BFGS: 294 16:13:59 -122.988190 0.188950 BFGS: 295 16:13:59 -123.003145 0.189427 BFGS: 296 16:13:59 -123.018110 0.189888 BFGS: 297 16:14:00 -123.033084 0.190331 BFGS: 298 16:14:00 -123.048066 0.190758 BFGS: 299 16:14:00 -123.063055 0.191167 BFGS: 300 16:14:00 -123.078050 0.191579 BFGS: 301 16:14:00 -123.093067 0.192065 BFGS: 302 16:14:01 -123.108133 0.192575 BFGS: 303 16:14:01 -123.123224 0.193082 BFGS: 304 16:14:01 -123.138333 0.193578 BFGS: 305 16:14:02 -123.153457 0.194060 BFGS: 306 16:14:03 -123.168594 0.194527 BFGS: 307 16:14:03 -123.183744 0.194978 BFGS: 308 16:14:04 -123.198906 0.195413 BFGS: 309 16:14:05 -123.214077 0.195832 BFGS: 310 16:14:05 -123.229258 0.196233 BFGS: 311 16:14:06 -123.244446 0.196617 BFGS: 312 16:14:06 -123.259642 0.196983 BFGS: 313 16:14:07 -123.274844 0.197331 BFGS: 314 16:14:08 -123.290050 0.197661 BFGS: 315 16:14:08 -123.305260 0.197971 BFGS: 316 16:14:09 -123.320473 0.198263 BFGS: 317 16:14:09 -123.335687 0.198536 BFGS: 318 16:14:09 -123.350901 0.198789 BFGS: 319 16:14:09 -123.366115 0.199022 BFGS: 320 16:14:10 -123.381327 0.199236 BFGS: 321 16:14:10 -123.396537 0.199429 BFGS: 322 16:14:10 -123.411742 0.199602 BFGS: 323 16:14:10 -123.426942 0.199755 BFGS: 324 16:14:10 -123.442136 0.199887 BFGS: 325 16:14:10 -123.457322 0.199999 BFGS: 326 16:14:10 -123.472500 0.200090 BFGS: 327 16:14:10 -123.487668 0.200159 BFGS: 328 16:14:11 -123.502825 0.200207 BFGS: 329 16:14:11 -123.517971 0.200236 BFGS: 330 16:14:11 -123.533108 0.200246 BFGS: 331 16:14:11 -123.548234 0.200238 BFGS: 332 16:14:11 -123.563347 0.200212 BFGS: 333 16:14:11 -123.578449 0.200167 BFGS: 334 16:14:11 -123.593536 0.200104 BFGS: 335 16:14:12 -123.608609 0.200023 BFGS: 336 16:14:12 -123.623666 0.199922 BFGS: 337 16:14:12 -123.638707 0.199804 BFGS: 338 16:14:12 -123.653731 0.199666 BFGS: 339 16:14:12 -123.668737 0.199510 BFGS: 340 16:14:12 -123.683723 0.199334 BFGS: 341 16:14:13 -123.698689 0.199140 BFGS: 342 16:14:13 -123.713634 0.198927 BFGS: 343 16:14:13 -123.728557 0.198694 BFGS: 344 16:14:13 -123.743457 0.198443 BFGS: 345 16:14:13 -123.758333 0.198172 BFGS: 346 16:14:13 -123.773185 0.197882 BFGS: 347 16:14:13 -123.788011 0.197572 BFGS: 348 16:14:13 -123.802810 0.197243 BFGS: 349 16:14:13 -123.817582 0.196895 BFGS: 350 16:14:13 -123.832325 0.196527 BFGS: 351 16:14:13 -123.847040 0.196139 BFGS: 352 16:14:13 -123.861723 0.195732 BFGS: 353 16:14:13 -123.876376 0.195304 BFGS: 354 16:14:13 -123.890997 0.194858 BFGS: 355 16:14:13 -123.905584 0.194391 BFGS: 356 16:14:13 -123.920140 0.193974 BFGS: 357 16:14:13 -123.934659 0.193534 BFGS: 358 16:14:13 -123.949147 0.193077 BFGS: 359 16:14:13 -123.963602 0.192602 BFGS: 360 16:14:14 -123.978022 0.192109 BFGS: 361 16:14:14 -123.992407 0.191596 BFGS: 362 16:14:14 -124.006755 0.191065 BFGS: 363 16:14:14 -124.021067 0.190514 BFGS: 364 16:14:14 -124.035340 0.189944 BFGS: 365 16:14:14 -124.049574 0.189354 BFGS: 366 16:14:14 -124.063768 0.188745 BFGS: 367 16:14:14 -124.077921 0.188116 BFGS: 368 16:14:14 -124.092033 0.187468 BFGS: 369 16:14:14 -124.106101 0.186799 BFGS: 370 16:14:14 -124.120127 0.186111 BFGS: 371 16:14:14 -124.134107 0.185403 BFGS: 372 16:14:14 -124.148043 0.184675 BFGS: 373 16:14:14 -124.161933 0.183927 BFGS: 374 16:14:14 -124.175775 0.183159 BFGS: 375 16:14:14 -124.189571 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0.020728 BFGS: 751 16:15:25 -126.037380 0.020188 BFGS: 752 16:15:25 -126.038702 0.019647 BFGS: 753 16:15:25 -126.039987 0.019107 BFGS: 754 16:15:26 -126.041236 0.018565 BFGS: 755 16:15:26 -126.042448 0.018024 BFGS: 756 16:15:26 -126.043624 0.017481 BFGS: 757 16:15:26 -126.044764 0.016939 BFGS: 758 16:15:26 -126.045868 0.016396 BFGS: 759 16:15:26 -126.046935 0.015852 BFGS: 760 16:15:26 -126.047966 0.015308 BFGS: 761 16:15:27 -126.048960 0.014764 BFGS: 762 16:15:27 -126.049915 0.014219 BFGS: 763 16:15:27 -126.050831 0.013666 BFGS: 764 16:15:27 -126.051706 0.013110 BFGS: 765 16:15:27 -126.052543 0.012551 BFGS: 766 16:15:27 -126.053340 0.011989 BFGS: 767 16:15:27 -126.054098 0.011425 BFGS: 768 16:15:27 -126.054817 0.010859 BFGS: 769 16:15:28 -126.055497 0.010290 BFGS: 770 16:15:28 -126.056139 0.009720 BFGS: 771 16:15:28 -126.056741 0.009148 BFGS: 772 16:15:28 -126.057306 0.008750 BFGS: 773 16:15:28 -126.057831 0.008348 BFGS: 774 16:15:28 -126.058318 0.007938 BFGS: 775 16:15:29 -126.058767 0.007518 BFGS: 776 16:15:29 -126.059177 0.007089 BFGS: 777 16:15:29 -126.059549 0.006650 BFGS: 778 16:15:29 -126.059883 0.006200 BFGS: 779 16:15:29 -126.060179 0.005739 BFGS: 780 16:15:30 -126.060436 0.005265 BFGS: 781 16:15:30 -126.060655 0.004777 BFGS: 782 16:15:30 -126.060837 0.004272 BFGS: 783 16:15:30 -126.060980 0.003749 BFGS: 784 16:15:30 -126.061085 0.003200 BFGS: 785 16:15:30 -126.061153 0.002618 BFGS: 786 16:15:31 -126.061183 0.001986 BFGS: 787 16:15:31 -126.061186 0.001706 BFGS: 788 16:15:31 -126.061187 0.001560 BFGS: 789 16:15:31 -126.061191 0.000871 BFGS: 790 16:15:31 -126.061194 0.000387 BFGS: 791 16:15:31 -126.061194 0.000174 BFGS: 792 16:15:31 -126.061195 0.000176 BFGS: 793 16:15:32 -126.061195 0.000179 BFGS: 794 16:15:32 -126.061195 0.000158 BFGS: 795 16:15:32 -126.061195 0.000098 BFGS: 796 16:15:32 -126.061195 0.000067 BFGS: 797 16:15:32 -126.061195 0.000071 BFGS: 798 16:15:32 -126.061195 0.000049 BFGS: 799 16:15:33 -126.061195 0.000027 BFGS: 800 16:15:33 -126.061195 0.000018 BFGS: 801 16:15:34 -126.061195 0.000012 BFGS: 802 16:15:34 -126.061195 0.000007 BFGS: 803 16:15:34 -126.061195 0.000005 BFGS: 804 16:15:35 -126.061195 0.000003 BFGS: 805 16:15:35 -126.061195 0.000001 BFGS: 806 16:15:35 -126.061195 0.000001 BFGS: 807 16:15:35 -126.061195 0.000000 BFGS: 808 16:15:36 -126.061195 0.000000 BFGS: 809 16:15:36 -126.061195 0.000000 BFGS: 810 16:15:36 -126.061195 0.000000 BFGS: 811 16:15:37 -126.061195 0.000000 Minimization converged after 811 steps. Maximum force component: 9.540489784038573e-09 eV/Angstrom Maximum stress component: 6.821246442858231e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [4.60744238e-02 0.00000000e+00 0.00000000e+00] [9.53925576e-01 0.00000000e+00 7.95516641e-17] [2.03925576e-01 2.50000000e-01 2.50000000e-01] [2.96074424e-01 2.50000000e-01 2.50000000e-01] [4.60744238e-02 5.00000000e-01 5.00000000e-01] [9.53925576e-01 5.00000000e-01 5.00000000e-01] [2.03925576e-01 7.50000000e-01 7.50000000e-01] [2.96074424e-01 7.50000000e-01 7.50000000e-01] [5.46074424e-01 0.00000000e+00 5.00000000e-01] [4.53925576e-01 0.00000000e+00 5.00000000e-01] [7.03925576e-01 2.50000000e-01 7.50000000e-01] [7.96074424e-01 2.50000000e-01 7.50000000e-01] [5.46074424e-01 5.00000000e-01 0.00000000e+00] [4.53925576e-01 5.00000000e-01 7.95516641e-17] [7.03925576e-01 7.50000000e-01 2.50000000e-01] [7.96074424e-01 7.50000000e-01 2.50000000e-01] [6.81007665e-01 0.00000000e+00 7.95516641e-17] [3.18992335e-01 0.00000000e+00 0.00000000e+00] [5.68992335e-01 2.50000000e-01 2.50000000e-01] [9.31007665e-01 2.50000000e-01 2.50000000e-01] [6.81007665e-01 5.00000000e-01 5.00000000e-01] [3.18992335e-01 5.00000000e-01 5.00000000e-01] [5.68992335e-01 7.50000000e-01 7.50000000e-01] [9.31007665e-01 7.50000000e-01 7.50000000e-01] [1.81007665e-01 0.00000000e+00 5.00000000e-01] [8.18992335e-01 0.00000000e+00 5.00000000e-01] [6.89923346e-02 2.50000000e-01 7.50000000e-01] [4.31007665e-01 2.50000000e-01 7.50000000e-01] [1.81007665e-01 5.00000000e-01 7.95516641e-17] [8.18992335e-01 5.00000000e-01 0.00000000e+00] [6.89923346e-02 7.50000000e-01 2.50000000e-01] [4.31007665e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.40833796e-01 1.44740032e-32] [1.00000000e+00 2.59166204e-01 7.95516641e-17] [2.50000000e-01 5.09166204e-01 2.50000000e-01] [2.50000000e-01 9.90833796e-01 2.50000000e-01] [1.00000000e+00 2.40833796e-01 5.00000000e-01] [1.00000000e+00 7.59166204e-01 5.00000000e-01] [2.50000000e-01 9.16620364e-03 7.50000000e-01] [2.50000000e-01 4.90833796e-01 7.50000000e-01] [5.00000000e-01 7.40833796e-01 5.00000000e-01] [5.00000000e-01 2.59166204e-01 5.00000000e-01] [7.50000000e-01 5.09166204e-01 7.50000000e-01] [7.50000000e-01 9.90833796e-01 7.50000000e-01] [5.00000000e-01 2.40833796e-01 1.70220020e-32] [5.00000000e-01 7.59166204e-01 7.95516641e-17] [7.50000000e-01 9.16620364e-03 2.50000000e-01] [7.50000000e-01 4.90833796e-01 2.50000000e-01] [1.98337852e-01 4.37085489e-01 2.07451500e-01] [8.01662148e-01 5.62914511e-01 2.07451500e-01] [8.01662148e-01 4.37085489e-01 7.92548500e-01] [1.98337852e-01 5.62914511e-01 7.92548500e-01] [5.16621476e-02 8.12914511e-01 4.25484999e-02] [4.48337852e-01 6.87085489e-01 4.25484999e-02] [4.48337852e-01 8.12914511e-01 4.57451500e-01] [5.16621476e-02 6.87085489e-01 4.57451500e-01] [1.98337852e-01 9.37085489e-01 7.07451500e-01] [8.01662148e-01 6.29145115e-02 7.07451500e-01] [8.01662148e-01 9.37085489e-01 2.92548500e-01] [1.98337852e-01 6.29145115e-02 2.92548500e-01] [5.16621476e-02 3.12914511e-01 5.42548500e-01] [4.48337852e-01 1.87085489e-01 5.42548500e-01] [4.48337852e-01 3.12914511e-01 9.57451500e-01] [5.16621476e-02 1.87085489e-01 9.57451500e-01] [6.98337852e-01 4.37085489e-01 7.07451500e-01] [3.01662148e-01 5.62914511e-01 7.07451500e-01] [3.01662148e-01 4.37085489e-01 2.92548500e-01] [6.98337852e-01 5.62914511e-01 2.92548500e-01] [5.51662148e-01 8.12914511e-01 5.42548500e-01] [9.48337852e-01 6.87085489e-01 5.42548500e-01] [9.48337852e-01 8.12914511e-01 9.57451500e-01] [5.51662148e-01 6.87085489e-01 9.57451500e-01] [6.98337852e-01 9.37085489e-01 2.07451500e-01] [3.01662148e-01 6.29145115e-02 2.07451500e-01] [3.01662148e-01 9.37085489e-01 7.92548500e-01] [6.98337852e-01 6.29145115e-02 7.92548500e-01] [5.51662148e-01 3.12914511e-01 4.25484999e-02] [9.48337852e-01 1.87085489e-01 4.25484999e-02] [9.48337852e-01 3.12914511e-01 4.57451500e-01] [5.51662148e-01 1.87085489e-01 4.57451500e-01]] cellpar = Cell([28.240599350774833, 8.24970008515681, 6.745612357563265]) forces = [[ 4.17710714e-30 4.06741617e-31 0.00000000e+00] [ 1.39236905e-30 0.00000000e+00 -6.65168734e-31] [ 1.39236905e-30 0.00000000e+00 6.65168734e-31] [-1.39236905e-30 4.06741617e-31 6.65168734e-31] [ 2.78473810e-30 0.00000000e+00 6.65168734e-31] [-3.48092262e-31 -1.01685404e-31 -8.31460917e-32] [-6.96184524e-31 -6.10112426e-31 9.97753101e-31] [ 2.43664583e-30 -2.03370809e-31 3.32584367e-31] [ 1.39236905e-30 8.13483235e-31 -6.65168734e-31] [ 1.39236905e-30 -8.13483235e-31 6.65168734e-31] [ 1.04427679e-30 2.03370809e-31 3.32584367e-31] [-6.96184524e-31 -8.13483235e-31 -8.31460917e-31] [-8.70230655e-31 -3.05056213e-31 -3.32584367e-31] [-1.39236905e-30 4.06741617e-31 9.97753101e-31] [ 0.00000000e+00 5.08427022e-31 1.05491604e-30] [-1.39236905e-30 -4.06741617e-31 -4.98876550e-31] [-5.09399158e-09 0.00000000e+00 4.98876550e-31] [ 5.09399158e-09 1.01685404e-30 0.00000000e+00] [ 5.09399158e-09 1.01685404e-30 2.49438275e-31] [-5.09399158e-09 4.06741617e-31 8.31460917e-32] [-5.09399158e-09 -1.62696647e-30 -3.32584367e-31] [ 5.09399158e-09 0.00000000e+00 -1.66292183e-31] [ 5.09399158e-09 7.62640532e-31 -1.24719138e-31] [-5.09399158e-09 6.10112426e-31 -1.66292183e-31] [-5.09399158e-09 -4.06741617e-31 -4.15730459e-31] [ 5.09399158e-09 -4.06741617e-31 8.31460917e-32] [ 5.09399158e-09 4.06741617e-31 8.31460917e-32] [-5.09399158e-09 -6.10112426e-31 -4.98876550e-31] [-5.09399158e-09 0.00000000e+00 0.00000000e+00] [ 5.09399158e-09 0.00000000e+00 0.00000000e+00] [ 5.09399158e-09 -3.05056213e-31 1.66292183e-31] [-5.09399158e-09 -4.06741617e-31 -2.49438275e-31] [-1.18781169e-09 2.03370809e-31 -3.32584367e-31] [ 1.18781169e-09 0.00000000e+00 -1.66292183e-31] [ 1.18781169e-09 3.55898915e-31 0.00000000e+00] [-1.18781169e-09 -3.05056213e-31 -4.98876550e-31] [-1.18781169e-09 0.00000000e+00 0.00000000e+00] [ 1.18781169e-09 3.05056213e-31 -3.32584367e-31] [ 1.18781169e-09 -2.03370809e-31 -3.32584367e-31] [-1.18781169e-09 0.00000000e+00 1.92275337e-31] [-1.18781169e-09 -3.05056213e-31 3.32584367e-31] [ 1.18781169e-09 -2.03370809e-31 4.98876550e-31] [ 1.18781169e-09 -3.05056213e-31 4.98876550e-31] [-1.18781169e-09 2.92345537e-31 1.16404528e-30] [-1.18781169e-09 2.03370809e-31 -9.97753101e-31] [ 1.18781169e-09 -3.05056213e-31 3.32584367e-31] [ 1.18781169e-09 4.06741617e-31 -9.97753101e-31] [-1.18781169e-09 2.03370809e-31 1.66292183e-31] [-2.78473810e-30 -9.54048978e-09 0.00000000e+00] [ 1.39236905e-30 9.54048978e-09 1.33033747e-30] [-1.39236905e-30 9.54048978e-09 0.00000000e+00] [ 0.00000000e+00 -9.54048978e-09 0.00000000e+00] [-6.96184524e-31 -9.54048978e-09 3.32584367e-31] [-6.96184524e-31 9.54048978e-09 9.97753101e-31] [-3.48092262e-31 9.54048978e-09 0.00000000e+00] [ 0.00000000e+00 -9.54048978e-09 0.00000000e+00] [-2.08855357e-30 -9.54048978e-09 6.23595688e-32] [-2.08855357e-30 9.54048978e-09 6.65168734e-31] [ 1.39236905e-30 9.54048978e-09 5.40449596e-31] [-4.17710714e-30 -9.54048978e-09 -1.16404528e-30] [-1.39236905e-30 -9.54048978e-09 -3.32584367e-31] [-1.39236905e-30 9.54048978e-09 1.08089919e-30] [ 1.39236905e-30 9.54048978e-09 1.24719138e-30] [ 1.39236905e-30 -9.54048978e-09 -5.82022642e-31] [ 4.51115787e-09 -7.07420053e-09 3.66480368e-09] [-4.51115787e-09 7.07420053e-09 3.66480368e-09] [-4.51115787e-09 -7.07420053e-09 -3.66480368e-09] [ 4.51115787e-09 7.07420053e-09 -3.66480368e-09] [-4.51115787e-09 7.07420053e-09 -3.66480368e-09] [ 4.51115787e-09 -7.07420053e-09 -3.66480368e-09] [ 4.51115787e-09 7.07420053e-09 3.66480368e-09] [-4.51115787e-09 -7.07420053e-09 3.66480368e-09] [ 4.51115787e-09 -7.07420053e-09 3.66480368e-09] [-4.51115787e-09 7.07420053e-09 3.66480368e-09] [-4.51115787e-09 -7.07420053e-09 -3.66480368e-09] [ 4.51115787e-09 7.07420053e-09 -3.66480368e-09] [-4.51115787e-09 7.07420053e-09 -3.66480368e-09] [ 4.51115787e-09 -7.07420053e-09 -3.66480368e-09] [ 4.51115787e-09 7.07420053e-09 3.66480368e-09] [-4.51115787e-09 -7.07420053e-09 3.66480368e-09] [ 4.51115787e-09 -7.07420053e-09 3.66480368e-09] [-4.51115787e-09 7.07420053e-09 3.66480368e-09] [-4.51115787e-09 -7.07420053e-09 -3.66480368e-09] [ 4.51115787e-09 7.07420053e-09 -3.66480368e-09] [-4.51115787e-09 7.07420053e-09 -3.66480368e-09] [ 4.51115787e-09 -7.07420053e-09 -3.66480368e-09] [ 4.51115787e-09 7.07420053e-09 3.66480368e-09] [-4.51115787e-09 -7.07420053e-09 3.66480368e-09] [ 4.51115787e-09 -7.07420053e-09 3.66480368e-09] [-4.51115787e-09 7.07420053e-09 3.66480368e-09] [-4.51115787e-09 -7.07420053e-09 -3.66480368e-09] [ 4.51115787e-09 7.07420053e-09 -3.66480368e-09] [-4.51115787e-09 7.07420053e-09 -3.66480368e-09] [ 4.51115787e-09 -7.07420053e-09 -3.66480368e-09] [ 4.51115787e-09 7.07420053e-09 3.66480368e-09] [-4.51115787e-09 -7.07420053e-09 3.66480368e-09]] stress = [-2.55658669e-10 -3.83950728e-10 -6.82124644e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.313137449692651 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 16:16:31 -134.898650 1.436467 BFGS: 1 16:16:31 -135.812249 1.245011 BFGS: 2 16:16:32 -137.156628 0.749131 BFGS: 3 16:16:32 -137.696329 0.661214 BFGS: 4 16:16:32 -137.954559 0.578636 BFGS: 5 16:16:32 -138.434218 0.304888 BFGS: 6 16:16:32 -138.520304 0.265829 BFGS: 7 16:16:32 -138.575704 0.269851 BFGS: 8 16:16:33 -138.655480 0.271818 BFGS: 9 16:16:33 -138.722257 0.272330 BFGS: 10 16:16:33 -138.754176 0.271454 BFGS: 11 16:16:33 -138.765877 0.269334 BFGS: 12 16:16:33 -138.773019 0.266933 BFGS: 13 16:16:33 -138.789764 0.260777 BFGS: 14 16:16:34 -138.811667 0.252736 BFGS: 15 16:16:34 -138.830699 0.246380 BFGS: 16 16:16:34 -138.845974 0.241550 BFGS: 17 16:16:34 -138.856889 0.238431 BFGS: 18 16:16:34 -138.867588 0.236714 BFGS: 19 16:16:34 -138.883238 0.234764 BFGS: 20 16:16:34 -138.900331 0.232680 BFGS: 21 16:16:34 -138.918411 0.230427 BFGS: 22 16:16:34 -138.937167 0.228025 BFGS: 23 16:16:35 -138.956392 0.225496 BFGS: 24 16:16:35 -138.975933 0.222858 BFGS: 25 16:16:35 -138.995674 0.220127 BFGS: 26 16:16:35 -139.015523 0.217314 BFGS: 27 16:16:35 -139.035403 0.214430 BFGS: 28 16:16:35 -139.055250 0.211485 BFGS: 29 16:16:35 -139.075010 0.208487 BFGS: 30 16:16:36 -139.094638 0.205442 BFGS: 31 16:16:36 -139.114094 0.202358 BFGS: 32 16:16:36 -139.133345 0.199239 BFGS: 33 16:16:37 -139.152362 0.196092 BFGS: 34 16:16:37 -139.171122 0.192922 BFGS: 35 16:16:37 -139.189605 0.189731 BFGS: 36 16:16:37 -139.207792 0.186524 BFGS: 37 16:16:38 -139.225669 0.183304 BFGS: 38 16:16:38 -139.243224 0.180075 BFGS: 39 16:16:38 -139.260448 0.176838 BFGS: 40 16:16:39 -139.277330 0.173596 BFGS: 41 16:16:39 -139.293865 0.170352 BFGS: 42 16:16:39 -139.310047 0.167106 BFGS: 43 16:16:39 -139.325871 0.163861 BFGS: 44 16:16:39 -139.341333 0.160618 BFGS: 45 16:16:39 -139.356431 0.157379 BFGS: 46 16:16:40 -139.371163 0.154144 BFGS: 47 16:16:40 -139.385527 0.150914 BFGS: 48 16:16:40 -139.399522 0.147713 BFGS: 49 16:16:40 -139.413155 0.144525 BFGS: 50 16:16:41 -139.426421 0.141345 BFGS: 51 16:16:41 -139.439321 0.138174 BFGS: 52 16:16:42 -139.451855 0.135011 BFGS: 53 16:16:43 -139.464024 0.131859 BFGS: 54 16:16:43 -139.475828 0.128716 BFGS: 55 16:16:44 -139.487270 0.125584 BFGS: 56 16:16:44 -139.498350 0.122462 BFGS: 57 16:16:44 -139.509071 0.119351 BFGS: 58 16:16:45 -139.519433 0.116251 BFGS: 59 16:16:45 -139.529440 0.113163 BFGS: 60 16:16:45 -139.539092 0.110086 BFGS: 61 16:16:46 -139.548393 0.107021 BFGS: 62 16:16:46 -139.557339 0.103865 BFGS: 63 16:16:47 -139.565935 0.100699 BFGS: 64 16:16:47 -139.574179 0.098302 BFGS: 65 16:16:47 -139.582073 0.096548 BFGS: 66 16:16:48 -139.589616 0.094803 BFGS: 67 16:16:48 -139.596812 0.093068 BFGS: 68 16:16:49 -139.603662 0.091343 BFGS: 69 16:16:49 -139.610168 0.089630 BFGS: 70 16:16:50 -139.616334 0.087926 BFGS: 71 16:16:50 -139.622163 0.086232 BFGS: 72 16:16:52 -139.627658 0.084548 BFGS: 73 16:16:52 -139.632822 0.082873 BFGS: 74 16:16:52 -139.637658 0.081209 BFGS: 75 16:16:52 -139.642171 0.079681 BFGS: 76 16:16:52 -139.646363 0.082483 BFGS: 77 16:16:52 -139.650238 0.085267 BFGS: 78 16:16:52 -139.653802 0.088032 BFGS: 79 16:16:52 -139.657058 0.090777 BFGS: 80 16:16:52 -139.660013 0.093501 BFGS: 81 16:16:53 -139.662671 0.096204 BFGS: 82 16:16:53 -139.665040 0.098885 BFGS: 83 16:16:53 -139.667127 0.101542 BFGS: 84 16:16:53 -139.668941 0.104147 BFGS: 85 16:16:53 -139.670495 0.106719 BFGS: 86 16:16:54 -139.671804 0.109260 BFGS: 87 16:16:54 -139.672887 0.111766 BFGS: 88 16:16:55 -139.673772 0.114228 BFGS: 89 16:16:55 -139.674504 0.116635 BFGS: 90 16:16:56 -139.675153 0.118965 BFGS: 91 16:16:57 -139.675826 0.121189 BFGS: 92 16:16:57 -139.676662 0.123267 BFGS: 93 16:16:57 -139.677790 0.125167 BFGS: 94 16:16:57 -139.679303 0.126867 BFGS: 95 16:16:57 -139.681255 0.128361 BFGS: 96 16:16:57 -139.683674 0.129648 BFGS: 97 16:16:58 -139.686568 0.130733 BFGS: 98 16:16:58 -139.689934 0.131623 BFGS: 99 16:16:58 -139.693762 0.132326 BFGS: 100 16:16:58 -139.698007 0.132847 BFGS: 101 16:16:58 -139.702579 0.133189 BFGS: 102 16:16:59 -139.707456 0.133369 BFGS: 103 16:16:59 -139.712615 0.133399 BFGS: 104 16:16:59 -139.718035 0.133291 BFGS: 105 16:17:00 -139.723698 0.133053 BFGS: 106 16:17:00 -139.729585 0.132696 BFGS: 107 16:17:00 -139.735679 0.132226 BFGS: 108 16:17:00 -139.741966 0.131650 BFGS: 109 16:17:00 -139.748430 0.130974 BFGS: 110 16:17:01 -139.755056 0.130173 BFGS: 111 16:17:01 -139.761829 0.129275 BFGS: 112 16:17:01 -139.768736 0.128292 BFGS: 113 16:17:01 -139.775764 0.127227 BFGS: 114 16:17:01 -139.782900 0.126085 BFGS: 115 16:17:01 -139.790134 0.124869 BFGS: 116 16:17:02 -139.797453 0.123583 BFGS: 117 16:17:02 -139.804845 0.122234 BFGS: 118 16:17:02 -139.812299 0.120830 BFGS: 119 16:17:02 -139.819805 0.119288 BFGS: 120 16:17:02 -139.827170 0.117686 BFGS: 121 16:17:02 -139.834409 0.116039 BFGS: 122 16:17:03 -139.841529 0.114356 BFGS: 123 16:17:03 -139.848535 0.112639 BFGS: 124 16:17:03 -139.855432 0.110891 BFGS: 125 16:17:03 -139.862222 0.109117 BFGS: 126 16:17:03 -139.868906 0.107317 BFGS: 127 16:17:03 -139.875488 0.105493 BFGS: 128 16:17:03 -139.881969 0.103647 BFGS: 129 16:17:04 -139.888348 0.101756 BFGS: 130 16:17:04 -139.894627 0.099826 BFGS: 131 16:17:04 -139.900807 0.097882 BFGS: 132 16:17:04 -139.906888 0.095924 BFGS: 133 16:17:04 -139.912869 0.093953 BFGS: 134 16:17:04 -139.918752 0.091969 BFGS: 135 16:17:04 -139.924535 0.089973 BFGS: 136 16:17:05 -139.930219 0.087964 BFGS: 137 16:17:05 -139.935804 0.085945 BFGS: 138 16:17:05 -139.941289 0.083916 BFGS: 139 16:17:05 -139.946675 0.081877 BFGS: 140 16:17:05 -139.951962 0.079829 BFGS: 141 16:17:05 -139.957148 0.077772 BFGS: 142 16:17:06 -139.962235 0.075707 BFGS: 143 16:17:06 -139.967222 0.073635 BFGS: 144 16:17:06 -139.972109 0.071556 BFGS: 145 16:17:06 -139.976896 0.069470 BFGS: 146 16:17:06 -139.981583 0.067377 BFGS: 147 16:17:06 -139.986169 0.065279 BFGS: 148 16:17:07 -139.990654 0.063176 BFGS: 149 16:17:07 -139.995039 0.061067 BFGS: 150 16:17:07 -139.999323 0.058954 BFGS: 151 16:17:08 -140.003507 0.057078 BFGS: 152 16:17:08 -140.007590 0.057454 BFGS: 153 16:17:08 -140.011572 0.057824 BFGS: 154 16:17:08 -140.015453 0.058190 BFGS: 155 16:17:08 -140.019233 0.058551 BFGS: 156 16:17:08 -140.022912 0.058907 BFGS: 157 16:17:08 -140.026490 0.059260 BFGS: 158 16:17:08 -140.029968 0.059608 BFGS: 159 16:17:08 -140.033344 0.060013 BFGS: 160 16:17:08 -140.036620 0.060521 BFGS: 161 16:17:08 -140.039795 0.061030 BFGS: 162 16:17:09 -140.042870 0.061541 BFGS: 163 16:17:09 -140.045844 0.062053 BFGS: 164 16:17:09 -140.048718 0.062566 BFGS: 165 16:17:09 -140.051492 0.063081 BFGS: 166 16:17:09 -140.054166 0.063596 BFGS: 167 16:17:09 -140.056741 0.064113 BFGS: 168 16:17:09 -140.059216 0.064629 BFGS: 169 16:17:09 -140.061591 0.065147 BFGS: 170 16:17:09 -140.063869 0.065664 BFGS: 171 16:17:09 -140.066047 0.066182 BFGS: 172 16:17:09 -140.068128 0.066700 BFGS: 173 16:17:09 -140.070112 0.067218 BFGS: 174 16:17:09 -140.071998 0.067735 BFGS: 175 16:17:09 -140.073788 0.068252 BFGS: 176 16:17:09 -140.075483 0.068768 BFGS: 177 16:17:10 -140.077082 0.069283 BFGS: 178 16:17:10 -140.078588 0.069797 BFGS: 179 16:17:10 -140.080000 0.070310 BFGS: 180 16:17:10 -140.081320 0.070821 BFGS: 181 16:17:10 -140.082550 0.071330 BFGS: 182 16:17:10 -140.083690 0.071837 BFGS: 183 16:17:10 -140.084743 0.072341 BFGS: 184 16:17:10 -140.085710 0.072842 BFGS: 185 16:17:10 -140.086594 0.073340 BFGS: 186 16:17:10 -140.087398 0.073833 BFGS: 187 16:17:10 -140.088125 0.074322 BFGS: 188 16:17:10 -140.088780 0.074804 BFGS: 189 16:17:11 -140.089369 0.075279 BFGS: 190 16:17:11 -140.089898 0.075746 BFGS: 191 16:17:11 -140.090378 0.076201 BFGS: 192 16:17:11 -140.090821 0.076643 BFGS: 193 16:17:11 -140.091243 0.077068 BFGS: 194 16:17:11 -140.091666 0.077470 BFGS: 195 16:17:11 -140.092117 0.077845 BFGS: 196 16:17:11 -140.092625 0.078184 BFGS: 197 16:17:11 -140.093221 0.078482 BFGS: 198 16:17:11 -140.093913 0.078724 BFGS: 199 16:17:12 -140.094710 0.078904 BFGS: 200 16:17:12 -140.095622 0.079025 BFGS: 201 16:17:12 -140.096653 0.079088 BFGS: 202 16:17:12 -140.097805 0.079096 BFGS: 203 16:17:12 -140.099075 0.079053 BFGS: 204 16:17:12 -140.100460 0.078962 BFGS: 205 16:17:12 -140.101957 0.078827 BFGS: 206 16:17:12 -140.103562 0.078650 BFGS: 207 16:17:12 -140.105268 0.078434 BFGS: 208 16:17:12 -140.107072 0.078182 BFGS: 209 16:17:12 -140.108969 0.077895 BFGS: 210 16:17:12 -140.110954 0.077577 BFGS: 211 16:17:12 -140.113024 0.077229 BFGS: 212 16:17:12 -140.115174 0.076852 BFGS: 213 16:17:13 -140.117400 0.076449 BFGS: 214 16:17:13 -140.119699 0.076020 BFGS: 215 16:17:13 -140.122066 0.075568 BFGS: 216 16:17:13 -140.124499 0.075093 BFGS: 217 16:17:13 -140.126994 0.074596 BFGS: 218 16:17:13 -140.129547 0.074078 BFGS: 219 16:17:13 -140.132157 0.073541 BFGS: 220 16:17:13 -140.134818 0.072984 BFGS: 221 16:17:13 -140.137529 0.072410 BFGS: 222 16:17:13 -140.140287 0.071819 BFGS: 223 16:17:13 -140.143088 0.071211 BFGS: 224 16:17:13 -140.145930 0.070587 BFGS: 225 16:17:13 -140.148811 0.069948 BFGS: 226 16:17:13 -140.151726 0.069294 BFGS: 227 16:17:13 -140.154674 0.068625 BFGS: 228 16:17:13 -140.157652 0.067944 BFGS: 229 16:17:14 -140.160658 0.067249 BFGS: 230 16:17:14 -140.163688 0.066541 BFGS: 231 16:17:14 -140.166741 0.065821 BFGS: 232 16:17:14 -140.169813 0.065089 BFGS: 233 16:17:14 -140.172903 0.064491 BFGS: 234 16:17:14 -140.176008 0.063947 BFGS: 235 16:17:14 -140.179125 0.063386 BFGS: 236 16:17:14 -140.182253 0.062808 BFGS: 237 16:17:14 -140.185388 0.062214 BFGS: 238 16:17:14 -140.188529 0.061603 BFGS: 239 16:17:14 -140.191673 0.060977 BFGS: 240 16:17:14 -140.194817 0.060334 BFGS: 241 16:17:14 -140.197961 0.059676 BFGS: 242 16:17:14 -140.201102 0.059002 BFGS: 243 16:17:15 -140.204236 0.058313 BFGS: 244 16:17:15 -140.207364 0.057608 BFGS: 245 16:17:15 -140.210481 0.056888 BFGS: 246 16:17:15 -140.213587 0.056153 BFGS: 247 16:17:15 -140.216678 0.055404 BFGS: 248 16:17:15 -140.219754 0.054639 BFGS: 249 16:17:15 -140.222813 0.053861 BFGS: 250 16:17:15 -140.225851 0.053067 BFGS: 251 16:17:15 -140.228868 0.052260 BFGS: 252 16:17:15 -140.231861 0.051438 BFGS: 253 16:17:15 -140.234829 0.050603 BFGS: 254 16:17:15 -140.237769 0.049754 BFGS: 255 16:17:15 -140.240681 0.048891 BFGS: 256 16:17:15 -140.243561 0.048014 BFGS: 257 16:17:15 -140.246409 0.047124 BFGS: 258 16:17:16 -140.249223 0.046220 BFGS: 259 16:17:16 -140.252000 0.045303 BFGS: 260 16:17:16 -140.254739 0.044373 BFGS: 261 16:17:16 -140.257439 0.043430 BFGS: 262 16:17:16 -140.260098 0.042474 BFGS: 263 16:17:16 -140.262714 0.041505 BFGS: 264 16:17:16 -140.265285 0.040523 BFGS: 265 16:17:16 -140.267810 0.039528 BFGS: 266 16:17:16 -140.270287 0.038520 BFGS: 267 16:17:16 -140.272714 0.037499 BFGS: 268 16:17:16 -140.275091 0.036465 BFGS: 269 16:17:16 -140.277415 0.035418 BFGS: 270 16:17:16 -140.279685 0.034359 BFGS: 271 16:17:16 -140.281898 0.033287 BFGS: 272 16:17:16 -140.284055 0.032201 BFGS: 273 16:17:17 -140.286152 0.031103 BFGS: 274 16:17:17 -140.288189 0.029990 BFGS: 275 16:17:17 -140.290161 0.028867 BFGS: 276 16:17:17 -140.292085 0.027705 BFGS: 277 16:17:17 -140.293975 0.026486 BFGS: 278 16:17:17 -140.295826 0.025201 BFGS: 279 16:17:17 -140.297629 0.023849 BFGS: 280 16:17:17 -140.299377 0.022427 BFGS: 281 16:17:17 -140.301059 0.020932 BFGS: 282 16:17:17 -140.302668 0.019362 BFGS: 283 16:17:17 -140.304193 0.017710 BFGS: 284 16:17:17 -140.305624 0.015971 BFGS: 285 16:17:18 -140.306948 0.014136 BFGS: 286 16:17:18 -140.308154 0.013223 BFGS: 287 16:17:18 -140.309174 0.012710 BFGS: 288 16:17:18 -140.310000 0.012171 BFGS: 289 16:17:18 -140.310641 0.011591 BFGS: 290 16:17:18 -140.311112 0.010951 BFGS: 291 16:17:18 -140.311431 0.010215 BFGS: 292 16:17:18 -140.311627 0.009304 BFGS: 293 16:17:18 -140.311748 0.008318 BFGS: 294 16:17:18 -140.311906 0.006859 BFGS: 295 16:17:18 -140.312083 0.005200 BFGS: 296 16:17:19 -140.312222 0.003813 BFGS: 297 16:17:19 -140.312325 0.002531 BFGS: 298 16:17:19 -140.312380 0.001238 BFGS: 299 16:17:19 -140.312385 0.000966 BFGS: 300 16:17:19 -140.312388 0.000765 BFGS: 301 16:17:19 -140.312391 0.000441 BFGS: 302 16:17:19 -140.312393 0.000199 BFGS: 303 16:17:19 -140.312393 0.000125 BFGS: 304 16:17:19 -140.312393 0.000094 BFGS: 305 16:17:19 -140.312393 0.000073 BFGS: 306 16:17:20 -140.312393 0.000055 BFGS: 307 16:17:20 -140.312394 0.000024 BFGS: 308 16:17:20 -140.312394 0.000015 BFGS: 309 16:17:20 -140.312394 0.000006 BFGS: 310 16:17:20 -140.312394 0.000004 BFGS: 311 16:17:20 -140.312394 0.000003 BFGS: 312 16:17:20 -140.312394 0.000002 BFGS: 313 16:17:20 -140.312394 0.000001 BFGS: 314 16:17:21 -140.312394 0.000000 BFGS: 315 16:17:21 -140.312394 0.000000 BFGS: 316 16:17:21 -140.312394 0.000000 BFGS: 317 16:17:21 -140.312394 0.000000 BFGS: 318 16:17:21 -140.312394 0.000000 BFGS: 319 16:17:21 -140.312394 0.000000 Minimization converged after 319 steps. Maximum force component: 6.091708235555443e-09 eV/Angstrom Maximum stress component: 2.908311168611301e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.16714179e-01 0.00000000e+00 0.00000000e+00] [1.83285821e-01 0.00000000e+00 4.03183148e-32] [4.33285821e-01 2.50000000e-01 2.50000000e-01] [6.67141788e-02 2.50000000e-01 2.50000000e-01] [8.16714179e-01 5.00000000e-01 5.00000000e-01] [1.83285821e-01 5.00000000e-01 5.00000000e-01] [4.33285821e-01 7.50000000e-01 7.50000000e-01] [6.67141788e-02 7.50000000e-01 7.50000000e-01] [3.16714179e-01 1.85336627e-32 5.00000000e-01] [6.83285821e-01 0.00000000e+00 5.00000000e-01] [9.33285821e-01 2.50000000e-01 7.50000000e-01] [5.66714179e-01 2.50000000e-01 7.50000000e-01] [3.16714179e-01 5.00000000e-01 0.00000000e+00] [6.83285821e-01 5.00000000e-01 0.00000000e+00] [9.33285821e-01 7.50000000e-01 2.50000000e-01] [5.66714179e-01 7.50000000e-01 2.50000000e-01] [3.45015100e-01 1.60852280e-32 0.00000000e+00] [6.54984900e-01 0.00000000e+00 0.00000000e+00] [9.04984900e-01 2.50000000e-01 2.50000000e-01] [5.95015100e-01 2.50000000e-01 2.50000000e-01] [3.45015100e-01 5.00000000e-01 5.00000000e-01] [6.54984900e-01 5.00000000e-01 5.00000000e-01] [9.04984900e-01 7.50000000e-01 7.50000000e-01] [5.95015100e-01 7.50000000e-01 7.50000000e-01] [8.45015100e-01 0.00000000e+00 5.00000000e-01] [1.54984900e-01 2.53296694e-32 5.00000000e-01] [4.04984900e-01 2.50000000e-01 7.50000000e-01] [9.50151000e-02 2.50000000e-01 7.50000000e-01] [8.45015100e-01 5.00000000e-01 0.00000000e+00] [1.54984900e-01 5.00000000e-01 0.00000000e+00] [4.04984900e-01 7.50000000e-01 2.50000000e-01] [9.50151000e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.43898677e-01 6.50771632e-34] [1.00000000e+00 1.56101323e-01 0.00000000e+00] [2.50000000e-01 4.06101323e-01 2.50000000e-01] [2.50000000e-01 9.38986773e-02 2.50000000e-01] [1.00000000e+00 3.43898677e-01 5.00000000e-01] [1.00000000e+00 6.56101323e-01 5.00000000e-01] [2.50000000e-01 9.06101323e-01 7.50000000e-01] [2.50000000e-01 5.93898677e-01 7.50000000e-01] [5.00000000e-01 8.43898677e-01 5.00000000e-01] [5.00000000e-01 1.56101323e-01 5.00000000e-01] [7.50000000e-01 4.06101323e-01 7.50000000e-01] [7.50000000e-01 9.38986773e-02 7.50000000e-01] [5.00000000e-01 3.43898677e-01 1.43242307e-32] [5.00000000e-01 6.56101323e-01 0.00000000e+00] [7.50000000e-01 9.06101323e-01 2.50000000e-01] [7.50000000e-01 5.93898677e-01 2.50000000e-01] [4.26614001e-01 1.90641966e-01 4.81300118e-01] [5.73385999e-01 8.09358034e-01 4.81300118e-01] [5.73385999e-01 1.90641966e-01 5.18699882e-01] [4.26614001e-01 8.09358034e-01 5.18699882e-01] [8.23385999e-01 5.93580336e-02 7.68699882e-01] [6.76614001e-01 4.40641966e-01 7.68699882e-01] [6.76614001e-01 5.93580336e-02 7.31300118e-01] [8.23385999e-01 4.40641966e-01 7.31300118e-01] [4.26614001e-01 6.90641966e-01 9.81300118e-01] [5.73385999e-01 3.09358034e-01 9.81300118e-01] [5.73385999e-01 6.90641966e-01 1.86998820e-02] [4.26614001e-01 3.09358034e-01 1.86998820e-02] [8.23385999e-01 5.59358034e-01 2.68699882e-01] [6.76614001e-01 9.40641966e-01 2.68699882e-01] [6.76614001e-01 5.59358034e-01 2.31300118e-01] [8.23385999e-01 9.40641966e-01 2.31300118e-01] [9.26614001e-01 1.90641966e-01 9.81300118e-01] [7.33859986e-02 8.09358034e-01 9.81300118e-01] [7.33859986e-02 1.90641966e-01 1.86998820e-02] [9.26614001e-01 8.09358034e-01 1.86998820e-02] [3.23385999e-01 5.93580336e-02 2.68699882e-01] [1.76614001e-01 4.40641966e-01 2.68699882e-01] [1.76614001e-01 5.93580336e-02 2.31300118e-01] [3.23385999e-01 4.40641966e-01 2.31300118e-01] [9.26614001e-01 6.90641966e-01 4.81300118e-01] [7.33859986e-02 3.09358034e-01 4.81300118e-01] [7.33859986e-02 6.90641966e-01 5.18699882e-01] [9.26614001e-01 3.09358034e-01 5.18699882e-01] [3.23385999e-01 5.59358034e-01 7.68699882e-01] [1.76614001e-01 9.40641966e-01 7.68699882e-01] [1.76614001e-01 5.59358034e-01 7.31300118e-01] [3.23385999e-01 9.40641966e-01 7.31300118e-01]] cellpar = Cell([20.259741396025394, 17.043468511061626, 5.038052505516885]) forces = [[-1.49832356e-30 8.40307875e-31 -6.83086707e-31] [-4.99441186e-31 3.99146241e-30 1.35841107e-32] [-9.98882371e-31 -2.31084666e-30 2.48395166e-31] [ 4.99441186e-31 -8.40307875e-31 9.39244222e-31] [-9.98882371e-31 0.00000000e+00 1.90177549e-31] [-1.52953863e-30 1.89069272e-30 -9.62531269e-31] [ 0.00000000e+00 -3.36123150e-30 7.45185499e-31] [ 7.49161778e-31 1.26046181e-30 -1.86296375e-31] [ 0.00000000e+00 4.20153937e-30 0.00000000e+00] [ 1.37346326e-30 2.94107756e-30 4.96790333e-31] [-4.99441186e-31 -6.36795811e-31 -6.20987916e-32] [ 0.00000000e+00 0.00000000e+00 -6.20987916e-32] [ 1.49832356e-30 8.40307875e-31 -3.72592749e-31] [ 4.99441186e-31 -8.40307875e-31 -1.24197583e-31] [-9.98882371e-31 -3.36123150e-30 -1.24197583e-31] [-1.62318385e-30 -3.99146241e-30 -3.72592749e-31] [ 1.90602688e-09 0.00000000e+00 -9.93580665e-31] [-1.90602688e-09 0.00000000e+00 -5.96148399e-30] [-1.90602688e-09 4.20153937e-30 -1.98716133e-30] [ 1.90602688e-09 0.00000000e+00 -1.49037100e-30] [ 1.90602688e-09 -4.20153937e-30 -1.98716133e-30] [-1.90602688e-09 0.00000000e+00 -4.96790333e-31] [-1.90602688e-09 0.00000000e+00 9.93580665e-31] [ 1.90602688e-09 6.72246300e-30 1.98716133e-30] [ 1.90602688e-09 0.00000000e+00 3.97432266e-30] [-1.90602688e-09 3.36123150e-30 2.98074200e-30] [-1.90602688e-09 -2.10076969e-31 3.97432266e-30] [ 1.90602688e-09 2.73100059e-30 1.73876616e-30] [ 1.90602688e-09 0.00000000e+00 -9.93580665e-31] [-1.90602688e-09 0.00000000e+00 -1.98716133e-30] [-1.90602688e-09 -1.68061575e-30 -9.93580665e-31] [ 1.90602688e-09 -3.36123150e-30 -9.93580665e-31] [ 5.55306155e-09 3.15115453e-31 -1.11777825e-30] [-5.55306155e-09 4.20153937e-31 6.20987916e-31] [-5.55306155e-09 -4.20153937e-31 9.31481873e-32] [ 5.55306155e-09 5.77711664e-31 -6.24869090e-31] [ 5.55306155e-09 4.20153937e-31 -9.31481873e-32] [-5.55306155e-09 2.10076969e-31 -3.72592749e-31] [-5.55306155e-09 -1.05038484e-31 6.20987916e-31] [ 5.55306155e-09 0.00000000e+00 -6.20987916e-31] [ 5.55306155e-09 -2.10076969e-31 3.72592749e-31] [-5.55306155e-09 -6.30230906e-31 2.48395166e-31] [-5.55306155e-09 3.41375074e-31 4.21107430e-31] [ 5.55306155e-09 6.30230906e-31 1.39722281e-31] [ 5.55306155e-09 -4.20153937e-31 -4.34691541e-31] [-5.55306155e-09 -6.30230906e-31 -1.55246979e-31] [-5.55306155e-09 2.10076969e-31 1.24197583e-31] [ 5.55306155e-09 6.30230906e-31 2.48395166e-31] [-9.98882371e-30 -8.39756990e-10 0.00000000e+00] [-5.99329423e-30 8.39756990e-10 0.00000000e+00] [ 4.99441186e-30 8.39756990e-10 1.24197583e-31] [ 2.99664711e-30 -8.39756990e-10 4.96790333e-31] [-9.98882371e-30 -8.39756990e-10 0.00000000e+00] [-1.99776474e-30 8.39756990e-10 0.00000000e+00] [-2.99664711e-30 8.39756990e-10 2.48395166e-31] [-2.99664711e-30 -8.39756990e-10 4.03642145e-31] [ 7.49161778e-31 -8.39756990e-10 4.96790333e-31] [-5.24413245e-30 8.39756990e-10 5.04552681e-31] [-6.99217660e-30 8.39756990e-10 0.00000000e+00] [-2.99664711e-30 -8.39756990e-10 2.79444562e-31] [-1.24860296e-30 -8.39756990e-10 7.45185499e-31] [-5.24413245e-30 8.39756990e-10 1.86296375e-31] [-9.98882371e-31 8.39756990e-10 0.00000000e+00] [ 4.99441186e-30 -8.39756990e-10 2.48395166e-31] [ 4.64477634e-09 6.09170824e-09 -5.07380036e-10] [-4.64477634e-09 -6.09170824e-09 -5.07380036e-10] [-4.64477634e-09 6.09170824e-09 5.07380036e-10] [ 4.64477634e-09 -6.09170824e-09 5.07380036e-10] [-4.64477634e-09 -6.09170824e-09 5.07380036e-10] [ 4.64477634e-09 6.09170824e-09 5.07380036e-10] [ 4.64477634e-09 -6.09170824e-09 -5.07380036e-10] [-4.64477634e-09 6.09170824e-09 -5.07380036e-10] [ 4.64477634e-09 6.09170824e-09 -5.07380036e-10] [-4.64477634e-09 -6.09170824e-09 -5.07380036e-10] [-4.64477634e-09 6.09170824e-09 5.07380036e-10] [ 4.64477634e-09 -6.09170824e-09 5.07380036e-10] [-4.64477634e-09 -6.09170824e-09 5.07380036e-10] [ 4.64477634e-09 6.09170824e-09 5.07380036e-10] [ 4.64477634e-09 -6.09170824e-09 -5.07380036e-10] [-4.64477634e-09 6.09170824e-09 -5.07380036e-10] [ 4.64477634e-09 6.09170824e-09 -5.07380036e-10] [-4.64477634e-09 -6.09170824e-09 -5.07380036e-10] [-4.64477634e-09 6.09170824e-09 5.07380036e-10] [ 4.64477634e-09 -6.09170824e-09 5.07380036e-10] [-4.64477634e-09 -6.09170824e-09 5.07380036e-10] [ 4.64477634e-09 6.09170824e-09 5.07380036e-10] [ 4.64477634e-09 -6.09170824e-09 -5.07380036e-10] [-4.64477634e-09 6.09170824e-09 -5.07380036e-10] [ 4.64477634e-09 6.09170824e-09 -5.07380036e-10] [-4.64477634e-09 -6.09170824e-09 -5.07380036e-10] [-4.64477634e-09 6.09170824e-09 5.07380036e-10] [ 4.64477634e-09 -6.09170824e-09 5.07380036e-10] [-4.64477634e-09 -6.09170824e-09 5.07380036e-10] [ 4.64477634e-09 6.09170824e-09 5.07380036e-10] [ 4.64477634e-09 -6.09170824e-09 -5.07380036e-10] [-4.64477634e-09 6.09170824e-09 -5.07380036e-10]] stress = [-3.33738222e-11 2.54974281e-10 2.90831117e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.461587432481118 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1