element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_j2lm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['12.7373', '0.29654636', '0.38634658', '0.17897304', '0.59169921', '0.24560526', '0.14195821', '0.45535319', '0.84534931'] Parameter values for parameter set 1: ['13.1572', '0.29582282', '0.38597761', '0.60800398', '0.20719885', '0.55276763', '0.65068562', '0.51951883', '0.15651577'] 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 = [[0.61365342 0. 0. ] [0.82102696 0.17897304 0. ] [0.40830079 0.59169921 0. ] [0.75439474 0.24560526 0.5 ] [0.68660502 0.14195821 0.84534931]] spacegroup = 177 cell = [[12.7373, 0, 0], [-6.36865, 11.030825375624, 0], [0, 0, 3.7772]] ========================================= Step Time Energy fmax BFGS: 0 09:12:30 -37.730558 1.824332 BFGS: 1 09:12:30 -38.510731 1.777835 BFGS: 2 09:12:30 -39.538617 1.568165 BFGS: 3 09:12:30 -40.164184 1.225567 BFGS: 4 09:12:30 -40.512475 0.792170 BFGS: 5 09:12:30 -40.717540 0.721530 BFGS: 6 09:12:30 -40.912885 0.782173 BFGS: 7 09:12:31 -41.181583 0.837590 BFGS: 8 09:12:31 -41.404568 0.861319 BFGS: 9 09:12:31 -41.590022 0.863169 BFGS: 10 09:12:31 -41.749638 0.855246 BFGS: 11 09:12:31 -41.896256 0.843947 BFGS: 12 09:12:31 -42.038478 0.830673 BFGS: 13 09:12:31 -42.179360 0.816891 BFGS: 14 09:12:31 -42.317822 0.803643 BFGS: 15 09:12:31 -42.450862 0.791800 BFGS: 16 09:12:31 -42.575885 0.781353 BFGS: 17 09:12:31 -42.692392 0.772563 BFGS: 18 09:12:31 -42.800950 0.765188 BFGS: 19 09:12:32 -42.903390 0.758708 BFGS: 20 09:12:32 -43.001462 0.752742 BFGS: 21 09:12:32 -43.096501 0.746418 BFGS: 22 09:12:32 -43.189450 0.739222 BFGS: 23 09:12:32 -43.280929 0.731847 BFGS: 24 09:12:32 -43.371090 0.724202 BFGS: 25 09:12:32 -43.460311 0.716116 BFGS: 26 09:12:32 -43.548721 0.725681 BFGS: 27 09:12:32 -43.636210 0.735370 BFGS: 28 09:12:32 -43.722679 0.744644 BFGS: 29 09:12:32 -43.808025 0.753231 BFGS: 30 09:12:32 -43.892174 0.760973 BFGS: 31 09:12:32 -43.975072 0.767662 BFGS: 32 09:12:32 -44.056766 0.773147 BFGS: 33 09:12:32 -44.137414 0.777241 BFGS: 34 09:12:32 -44.217290 0.779755 BFGS: 35 09:12:32 -44.296694 0.780651 BFGS: 36 09:12:32 -44.375952 0.779834 BFGS: 37 09:12:32 -44.455541 0.777358 BFGS: 38 09:12:32 -44.535801 0.773187 BFGS: 39 09:12:33 -44.616886 0.767292 BFGS: 40 09:12:33 -44.698936 0.759932 BFGS: 41 09:12:33 -44.781957 0.751132 BFGS: 42 09:12:33 -44.865824 0.741215 BFGS: 43 09:12:33 -44.950409 0.730287 BFGS: 44 09:12:33 -45.035489 0.718524 BFGS: 45 09:12:33 -45.120770 0.705925 BFGS: 46 09:12:33 -45.205939 0.692509 BFGS: 47 09:12:33 -45.290921 0.684053 BFGS: 48 09:12:33 -45.375452 0.674890 BFGS: 49 09:12:33 -45.459332 0.663571 BFGS: 50 09:12:33 -45.542374 0.650426 BFGS: 51 09:12:33 -45.624412 0.635751 BFGS: 52 09:12:33 -45.705305 0.619814 BFGS: 53 09:12:33 -45.784930 0.602851 BFGS: 54 09:12:33 -45.863186 0.585070 BFGS: 55 09:12:33 -45.939992 0.566651 BFGS: 56 09:12:33 -46.015282 0.547755 BFGS: 57 09:12:33 -46.089007 0.528515 BFGS: 58 09:12:33 -46.161132 0.518536 BFGS: 59 09:12:33 -46.231633 0.508494 BFGS: 60 09:12:33 -46.300498 0.497958 BFGS: 61 09:12:33 -46.367722 0.487007 BFGS: 62 09:12:33 -46.433299 0.475691 BFGS: 63 09:12:33 -46.497218 0.464084 BFGS: 64 09:12:33 -46.559518 0.452277 BFGS: 65 09:12:33 -46.620216 0.440315 BFGS: 66 09:12:33 -46.679332 0.428241 BFGS: 67 09:12:33 -46.736891 0.416093 BFGS: 68 09:12:34 -46.792903 0.403782 BFGS: 69 09:12:34 -46.847467 0.391468 BFGS: 70 09:12:34 -46.900638 0.379233 BFGS: 71 09:12:34 -46.952334 0.366943 BFGS: 72 09:12:34 -47.002557 0.354622 BFGS: 73 09:12:34 -47.051326 0.342313 BFGS: 74 09:12:34 -47.098660 0.339407 BFGS: 75 09:12:34 -47.144583 0.345252 BFGS: 76 09:12:34 -47.189114 0.350314 BFGS: 77 09:12:34 -47.232280 0.354592 BFGS: 78 09:12:34 -47.274105 0.358079 BFGS: 79 09:12:34 -47.314583 0.360784 BFGS: 80 09:12:34 -47.353860 0.362770 BFGS: 81 09:12:34 -47.391930 0.364017 BFGS: 82 09:12:34 -47.428790 0.364504 BFGS: 83 09:12:34 -47.464451 0.364220 BFGS: 84 09:12:34 -47.498924 0.363151 BFGS: 85 09:12:35 -47.532227 0.361284 BFGS: 86 09:12:35 -47.564376 0.358606 BFGS: 87 09:12:35 -47.595373 0.355096 BFGS: 88 09:12:35 -47.625222 0.350856 BFGS: 89 09:12:35 -47.653960 0.345871 BFGS: 90 09:12:35 -47.681622 0.339954 BFGS: 91 09:12:35 -47.708184 0.333069 BFGS: 92 09:12:35 -47.733640 0.325180 BFGS: 93 09:12:35 -47.757991 0.316253 BFGS: 94 09:12:35 -47.781234 0.306253 BFGS: 95 09:12:35 -47.803369 0.295143 BFGS: 96 09:12:35 -47.824394 0.282888 BFGS: 97 09:12:35 -47.844330 0.270226 BFGS: 98 09:12:35 -47.863236 0.256653 BFGS: 99 09:12:35 -47.881100 0.241743 BFGS: 100 09:12:35 -47.897937 0.226027 BFGS: 101 09:12:36 -47.913785 0.216676 BFGS: 102 09:12:36 -47.928645 0.218758 BFGS: 103 09:12:36 -47.942521 0.220788 BFGS: 104 09:12:36 -47.955429 0.222462 BFGS: 105 09:12:36 -47.967367 0.223622 BFGS: 106 09:12:36 -47.978465 0.224632 BFGS: 107 09:12:36 -47.988849 0.225418 BFGS: 108 09:12:36 -47.998704 0.225891 BFGS: 109 09:12:36 -48.008305 0.225929 BFGS: 110 09:12:36 -48.018086 0.225341 BFGS: 111 09:12:36 -48.028755 0.223799 BFGS: 112 09:12:36 -48.041606 0.220613 BFGS: 113 09:12:36 -48.059614 0.213601 BFGS: 114 09:12:36 -48.074370 0.206534 BFGS: 115 09:12:36 -48.085475 0.201229 BFGS: 116 09:12:36 -48.094798 0.196737 BFGS: 117 09:12:36 -48.102223 0.192424 BFGS: 118 09:12:37 -48.107539 0.187626 BFGS: 119 09:12:37 -48.111406 0.184511 BFGS: 120 09:12:37 -48.119232 0.178832 BFGS: 121 09:12:37 -48.125302 0.174653 BFGS: 122 09:12:37 -48.130932 0.170979 BFGS: 123 09:12:37 -48.136384 0.167553 BFGS: 124 09:12:37 -48.141742 0.164277 BFGS: 125 09:12:37 -48.147042 0.161104 BFGS: 126 09:12:37 -48.152303 0.158010 BFGS: 127 09:12:37 -48.157537 0.154981 BFGS: 128 09:12:37 -48.162755 0.152007 BFGS: 129 09:12:37 -48.167963 0.149082 BFGS: 130 09:12:38 -48.173169 0.146265 BFGS: 131 09:12:38 -48.178386 0.143558 BFGS: 132 09:12:38 -48.183618 0.140906 BFGS: 133 09:12:38 -48.188869 0.138299 BFGS: 134 09:12:38 -48.194140 0.135732 BFGS: 135 09:12:38 -48.199435 0.133202 BFGS: 136 09:12:38 -48.204757 0.130708 BFGS: 137 09:12:38 -48.210109 0.128247 BFGS: 138 09:12:38 -48.215493 0.125818 BFGS: 139 09:12:38 -48.220910 0.123420 BFGS: 140 09:12:38 -48.226362 0.121052 BFGS: 141 09:12:38 -48.231851 0.118713 BFGS: 142 09:12:38 -48.237376 0.117887 BFGS: 143 09:12:38 -48.242939 0.118762 BFGS: 144 09:12:38 -48.248540 0.119552 BFGS: 145 09:12:38 -48.254178 0.120262 BFGS: 146 09:12:38 -48.259855 0.120893 BFGS: 147 09:12:38 -48.265568 0.121448 BFGS: 148 09:12:38 -48.271318 0.121927 BFGS: 149 09:12:38 -48.277104 0.122335 BFGS: 150 09:12:38 -48.282925 0.122671 BFGS: 151 09:12:39 -48.288780 0.122938 BFGS: 152 09:12:39 -48.294668 0.123138 BFGS: 153 09:12:39 -48.300587 0.123273 BFGS: 154 09:12:39 -48.306536 0.123338 BFGS: 155 09:12:39 -48.312514 0.123341 BFGS: 156 09:12:39 -48.318520 0.123284 BFGS: 157 09:12:39 -48.324552 0.123165 BFGS: 158 09:12:39 -48.330608 0.122981 BFGS: 159 09:12:39 -48.336686 0.122744 BFGS: 160 09:12:39 -48.342785 0.122450 BFGS: 161 09:12:39 -48.348902 0.122102 BFGS: 162 09:12:39 -48.355035 0.121699 BFGS: 163 09:12:39 -48.361180 0.121243 BFGS: 164 09:12:39 -48.367349 0.120622 BFGS: 165 09:12:39 -48.373510 0.119889 BFGS: 166 09:12:39 -48.379599 0.119199 BFGS: 167 09:12:39 -48.385632 0.118570 BFGS: 168 09:12:40 -48.391620 0.118001 BFGS: 169 09:12:40 -48.397573 0.117490 BFGS: 170 09:12:40 -48.403500 0.117032 BFGS: 171 09:12:40 -48.409433 0.116533 BFGS: 172 09:12:40 -48.415447 0.116049 BFGS: 173 09:12:40 -48.421555 0.115593 BFGS: 174 09:12:40 -48.427759 0.115160 BFGS: 175 09:12:40 -48.434062 0.114745 BFGS: 176 09:12:40 -48.440465 0.114346 BFGS: 177 09:12:40 -48.446969 0.113964 BFGS: 178 09:12:40 -48.453577 0.113598 BFGS: 179 09:12:40 -48.460290 0.113249 BFGS: 180 09:12:40 -48.467109 0.112918 BFGS: 181 09:12:40 -48.474036 0.112606 BFGS: 182 09:12:40 -48.481073 0.112313 BFGS: 183 09:12:40 -48.488220 0.112041 BFGS: 184 09:12:40 -48.495478 0.111791 BFGS: 185 09:12:40 -48.502848 0.111563 BFGS: 186 09:12:40 -48.510332 0.111359 BFGS: 187 09:12:40 -48.517929 0.111180 BFGS: 188 09:12:40 -48.525640 0.111026 BFGS: 189 09:12:41 -48.533466 0.110899 BFGS: 190 09:12:41 -48.541405 0.110799 BFGS: 191 09:12:41 -48.549458 0.110729 BFGS: 192 09:12:41 -48.557625 0.110687 BFGS: 193 09:12:41 -48.565903 0.110676 BFGS: 194 09:12:41 -48.574293 0.110696 BFGS: 195 09:12:41 -48.582792 0.110748 BFGS: 196 09:12:41 -48.591398 0.110833 BFGS: 197 09:12:41 -48.600110 0.110950 BFGS: 198 09:12:41 -48.608923 0.111100 BFGS: 199 09:12:41 -48.617835 0.111285 BFGS: 200 09:12:41 -48.626842 0.111502 BFGS: 201 09:12:41 -48.635945 0.111715 BFGS: 202 09:12:41 -48.645147 0.112530 BFGS: 203 09:12:41 -48.654442 0.113355 BFGS: 204 09:12:41 -48.663824 0.114113 BFGS: 205 09:12:41 -48.673287 0.114801 BFGS: 206 09:12:41 -48.682822 0.115416 BFGS: 207 09:12:41 -48.692424 0.115951 BFGS: 208 09:12:41 -48.702083 0.116403 BFGS: 209 09:12:41 -48.711789 0.116780 BFGS: 210 09:12:41 -48.721528 0.117086 BFGS: 211 09:12:41 -48.731315 0.117306 BFGS: 212 09:12:41 -48.741138 0.117368 BFGS: 213 09:12:41 -48.750987 0.117297 BFGS: 214 09:12:41 -48.760852 0.117307 BFGS: 215 09:12:41 -48.770729 0.117841 BFGS: 216 09:12:41 -48.780616 0.118399 BFGS: 217 09:12:41 -48.790507 0.118976 BFGS: 218 09:12:41 -48.800400 0.119569 BFGS: 219 09:12:41 -48.810291 0.120173 BFGS: 220 09:12:41 -48.820175 0.120784 BFGS: 221 09:12:41 -48.830049 0.121399 BFGS: 222 09:12:41 -48.839909 0.122013 BFGS: 223 09:12:41 -48.849750 0.122623 BFGS: 224 09:12:41 -48.859569 0.123225 BFGS: 225 09:12:41 -48.869362 0.123814 BFGS: 226 09:12:41 -48.879125 0.124388 BFGS: 227 09:12:42 -48.888854 0.124943 BFGS: 228 09:12:42 -48.898546 0.125473 BFGS: 229 09:12:42 -48.908197 0.125977 BFGS: 230 09:12:42 -48.917804 0.126449 BFGS: 231 09:12:42 -48.927364 0.126886 BFGS: 232 09:12:42 -48.936874 0.127284 BFGS: 233 09:12:42 -48.946330 0.127639 BFGS: 234 09:12:42 -48.955731 0.127947 BFGS: 235 09:12:42 -48.965074 0.128204 BFGS: 236 09:12:42 -48.974357 0.128407 BFGS: 237 09:12:42 -48.983578 0.128551 BFGS: 238 09:12:42 -48.992735 0.128632 BFGS: 239 09:12:42 -49.001827 0.128646 BFGS: 240 09:12:42 -49.010852 0.128589 BFGS: 241 09:12:42 -49.019772 0.128512 BFGS: 242 09:12:42 -49.028596 0.128282 BFGS: 243 09:12:42 -49.037351 0.127846 BFGS: 244 09:12:42 -49.046031 0.127231 BFGS: 245 09:12:42 -49.054637 0.126447 BFGS: 246 09:12:42 -49.063170 0.125493 BFGS: 247 09:12:42 -49.071632 0.124366 BFGS: 248 09:12:42 -49.080026 0.126525 BFGS: 249 09:12:42 -49.088354 0.130436 BFGS: 250 09:12:42 -49.096618 0.134383 BFGS: 251 09:12:42 -49.104820 0.138318 BFGS: 252 09:12:42 -49.112960 0.142192 BFGS: 253 09:12:42 -49.121040 0.145954 BFGS: 254 09:12:42 -49.129058 0.149555 BFGS: 255 09:12:42 -49.137015 0.152943 BFGS: 256 09:12:42 -49.144906 0.156066 BFGS: 257 09:12:42 -49.152730 0.158869 BFGS: 258 09:12:42 -49.160480 0.161293 BFGS: 259 09:12:42 -49.168149 0.163276 BFGS: 260 09:12:42 -49.175727 0.164750 BFGS: 261 09:12:42 -49.183204 0.165640 BFGS: 262 09:12:42 -49.190563 0.165860 BFGS: 263 09:12:42 -49.197787 0.165315 BFGS: 264 09:12:42 -49.204851 0.163888 BFGS: 265 09:12:42 -49.211726 0.161443 BFGS: 266 09:12:42 -49.218377 0.157804 BFGS: 267 09:12:42 -49.224758 0.152747 BFGS: 268 09:12:42 -49.230813 0.145956 BFGS: 269 09:12:42 -49.236467 0.136961 BFGS: 270 09:12:42 -49.241617 0.124971 BFGS: 271 09:12:43 -49.246112 0.108367 BFGS: 272 09:12:43 -49.249503 0.084092 BFGS: 273 09:12:43 -49.250991 0.064302 BFGS: 274 09:12:43 -49.252345 0.044872 BFGS: 275 09:12:43 -49.253541 0.028621 BFGS: 276 09:12:43 -49.254151 0.025994 BFGS: 277 09:12:43 -49.254345 0.025974 BFGS: 278 09:12:43 -49.254640 0.025321 BFGS: 279 09:12:43 -49.255221 0.023803 BFGS: 280 09:12:43 -49.256469 0.020614 BFGS: 281 09:12:43 -49.257487 0.018506 BFGS: 282 09:12:43 -49.258476 0.016815 BFGS: 283 09:12:43 -49.259439 0.015346 BFGS: 284 09:12:43 -49.260362 0.016038 BFGS: 285 09:12:43 -49.261236 0.018720 BFGS: 286 09:12:43 -49.262057 0.021076 BFGS: 287 09:12:43 -49.262820 0.023091 BFGS: 288 09:12:43 -49.263526 0.024748 BFGS: 289 09:12:43 -49.264173 0.026031 BFGS: 290 09:12:43 -49.264762 0.026918 BFGS: 291 09:12:43 -49.265293 0.027384 BFGS: 292 09:12:43 -49.265766 0.027394 BFGS: 293 09:12:43 -49.266181 0.026901 BFGS: 294 09:12:43 -49.266538 0.025835 BFGS: 295 09:12:43 -49.266827 0.024041 BFGS: 296 09:12:43 -49.267046 0.021007 BFGS: 297 09:12:43 -49.267205 0.016156 BFGS: 298 09:12:43 -49.267294 0.010767 BFGS: 299 09:12:43 -49.267368 0.005929 BFGS: 300 09:12:43 -49.267421 0.002052 BFGS: 301 09:12:43 -49.267431 0.000813 BFGS: 302 09:12:43 -49.267432 0.000427 BFGS: 303 09:12:43 -49.267432 0.000320 BFGS: 304 09:12:43 -49.267432 0.000149 BFGS: 305 09:12:43 -49.267432 0.000033 BFGS: 306 09:12:43 -49.267432 0.000005 BFGS: 307 09:12:43 -49.267432 0.000003 BFGS: 308 09:12:43 -49.267432 0.000001 BFGS: 309 09:12:43 -49.267432 0.000001 BFGS: 310 09:12:43 -49.267432 0.000001 BFGS: 311 09:12:43 -49.267432 0.000000 BFGS: 312 09:12:43 -49.267432 0.000000 BFGS: 313 09:12:43 -49.267432 0.000000 Minimization converged after 313 steps. Maximum force component: 6.945778734632987e-09 eV/Angstrom Maximum stress component: 1.3043127489198897e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.31596209e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.31596209e-01 0.00000000e+00] [3.68403791e-01 3.68403791e-01 0.00000000e+00] [3.68403791e-01 2.21023138e-33 1.81554193e-34] [1.00000000e+00 3.68403791e-01 0.00000000e+00] [6.31596209e-01 6.31596209e-01 1.68333564e-34] [7.92360421e-01 2.07639579e-01 0.00000000e+00] [7.92360421e-01 5.84720841e-01 0.00000000e+00] [4.15279159e-01 2.07639579e-01 0.00000000e+00] [2.07639579e-01 7.92360421e-01 0.00000000e+00] [2.07639579e-01 4.15279159e-01 0.00000000e+00] [5.84720841e-01 7.92360421e-01 2.96285975e-35] [4.20328201e-01 5.79671799e-01 6.38368999e-36] [4.20328201e-01 8.40656403e-01 1.71868846e-35] [1.59343597e-01 5.79671799e-01 1.00081415e-36] [5.79671799e-01 4.20328201e-01 2.17484248e-36] [5.79671799e-01 1.59343597e-01 0.00000000e+00] [8.40656403e-01 4.20328201e-01 1.29808262e-35] [7.66016607e-01 2.33983393e-01 5.00000000e-01] [7.66016607e-01 5.32033213e-01 5.00000000e-01] [4.67966787e-01 2.33983393e-01 5.00000000e-01] [2.33983393e-01 7.66016607e-01 5.00000000e-01] [2.33983393e-01 4.67966787e-01 5.00000000e-01] [5.32033213e-01 7.66016607e-01 5.00000000e-01] [6.69087081e-01 1.24870191e-01 7.13451873e-02] [8.75129809e-01 5.44216889e-01 7.13451873e-02] [4.55783111e-01 3.30912919e-01 7.13451873e-02] [3.30912919e-01 8.75129809e-01 7.13451873e-02] [1.24870191e-01 4.55783111e-01 7.13451873e-02] [5.44216889e-01 6.69087081e-01 7.13451873e-02] [1.24870191e-01 6.69087081e-01 9.28654813e-01] [5.44216889e-01 8.75129809e-01 9.28654813e-01] [3.30912919e-01 4.55783111e-01 9.28654813e-01] [8.75129809e-01 3.30912919e-01 9.28654813e-01] [4.55783111e-01 1.24870191e-01 9.28654813e-01] [6.69087081e-01 5.44216889e-01 9.28654813e-01]] cellpar = Cell([[13.683935595919493, -3.211171722248737e-17, 8.312514340429462e-38], [-6.841967797959747, 11.850635849816397, -3.0004396843712725e-37], [-3.283607895369926e-36, 6.910183064430092e-36, 5.219918279277185]]) forces = [[-6.94577873e-09 1.63088174e-26 -1.02944736e-30] [ 3.47288937e-09 -6.01522083e-09 3.43149122e-31] [ 3.47288937e-09 6.01522083e-09 -1.10105032e-46] [ 6.94577873e-09 -1.63103755e-26 5.14723682e-31] [-3.47288937e-09 6.01522083e-09 -1.71574561e-31] [-3.47288937e-09 -6.01522083e-09 1.10105032e-46] [-3.02949981e-09 1.74908253e-09 -6.86298243e-31] [-9.64860306e-26 -3.49816506e-09 6.86298243e-31] [ 3.02949981e-09 1.74908253e-09 6.86298243e-31] [ 3.02949981e-09 -1.74908253e-09 5.65534549e-47] [ 9.64860306e-26 3.49816506e-09 -1.37259649e-30] [-3.02949981e-09 -1.74908253e-09 6.86298243e-31] [ 2.98668153e-09 -1.72436139e-09 -2.74519297e-30] [-1.97415902e-25 3.44872277e-09 -7.52221814e-47] [-2.98668153e-09 -1.72436139e-09 2.91676753e-30] [-2.98668153e-09 1.72436139e-09 -7.72085524e-31] [ 1.97415902e-25 -3.44872277e-09 1.37259649e-30] [ 2.98668153e-09 1.72436139e-09 -1.94680405e-47] [-1.90919655e-10 1.10227514e-10 3.43149122e-31] [ 2.60830949e-28 -2.20455029e-10 4.80847817e-48] [ 1.90919655e-10 1.10227514e-10 -3.86042762e-31] [ 1.90919655e-10 -1.10227514e-10 -2.57361841e-31] [-2.60830949e-28 2.20455029e-10 -3.43149122e-31] [-1.90919655e-10 -1.10227514e-10 1.71574561e-31] [ 3.63435799e-09 -5.54235668e-10 -9.20440297e-11] [-1.33719683e-09 3.42456418e-09 -9.20440297e-11] [-2.29716116e-09 -2.87032851e-09 -9.20440297e-11] [-3.63435799e-09 5.54235668e-10 -9.20440297e-11] [ 1.33719683e-09 -3.42456418e-09 -9.20440297e-11] [ 2.29716116e-09 2.87032851e-09 -9.20440297e-11] [-2.29716116e-09 2.87032851e-09 9.20440297e-11] [ 3.63435799e-09 5.54235668e-10 9.20440297e-11] [-1.33719683e-09 -3.42456418e-09 9.20440297e-11] [ 2.29716116e-09 -2.87032851e-09 9.20440297e-11] [-3.63435799e-09 -5.54235668e-10 9.20440297e-11] [ 1.33719683e-09 3.42456418e-09 9.20440297e-11]] stress = [-1.30431275e-11 -1.30431275e-11 7.98056543e-13 1.73766710e-47 -8.17758366e-48 -2.61982707e-27] energy per atom = -1.3685397668126487 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61402239 0. 0. ] [0.60800398 0.39199602 0. ] [0.20719885 0.79280115 0. ] [0.55276763 0.44723237 0.5 ] [0.51951883 0.86883321 0.15651577]] spacegroup = 177 cell = [[13.1572, 0, 0], [-6.5786, 11.394469442673, 0], [0, 0, 3.8922]] ========================================= Step Time Energy fmax BFGS: 0 09:12:46 -37.676045 3.778652 BFGS: 1 09:12:46 -39.091318 2.956777 BFGS: 2 09:12:46 -40.158478 2.129742 BFGS: 3 09:12:46 -40.893272 1.300974 BFGS: 4 09:12:46 -41.333138 0.790468 BFGS: 5 09:12:46 -41.558198 0.892718 BFGS: 6 09:12:46 -41.685302 0.934617 BFGS: 7 09:12:46 -41.882920 0.975900 BFGS: 8 09:12:46 -42.068003 1.004230 BFGS: 9 09:12:46 -42.241617 1.025222 BFGS: 10 09:12:46 -42.403341 1.040499 BFGS: 11 09:12:46 -42.553818 1.051354 BFGS: 12 09:12:46 -42.694584 1.059439 BFGS: 13 09:12:46 -42.827231 1.065182 BFGS: 14 09:12:46 -42.953066 1.068130 BFGS: 15 09:12:47 -43.073256 1.068980 BFGS: 16 09:12:47 -43.188512 1.068200 BFGS: 17 09:12:47 -43.299297 1.066062 BFGS: 18 09:12:47 -43.406041 1.062902 BFGS: 19 09:12:47 -43.509097 1.059353 BFGS: 20 09:12:47 -43.608854 1.054696 BFGS: 21 09:12:47 -43.705653 1.048864 BFGS: 22 09:12:47 -43.799949 1.042751 BFGS: 23 09:12:47 -43.891850 1.036854 BFGS: 24 09:12:47 -43.981738 1.029710 BFGS: 25 09:12:47 -44.069677 1.021309 BFGS: 26 09:12:47 -44.155792 1.011647 BFGS: 27 09:12:47 -44.240218 1.000693 BFGS: 28 09:12:47 -44.323068 0.988578 BFGS: 29 09:12:47 -44.404337 0.974478 BFGS: 30 09:12:47 -44.484245 0.958784 BFGS: 31 09:12:47 -44.562814 0.941703 BFGS: 32 09:12:47 -44.640004 0.922778 BFGS: 33 09:12:47 -44.715906 0.902346 BFGS: 34 09:12:47 -44.790520 0.880497 BFGS: 35 09:12:47 -44.863951 0.857669 BFGS: 36 09:12:47 -44.936229 0.834081 BFGS: 37 09:12:48 -45.007420 0.809978 BFGS: 38 09:12:48 -45.077590 0.785637 BFGS: 39 09:12:48 -45.146799 0.761354 BFGS: 40 09:12:48 -45.215091 0.737429 BFGS: 41 09:12:48 -45.282486 0.714158 BFGS: 42 09:12:48 -45.348976 0.691814 BFGS: 43 09:12:48 -45.414509 0.671413 BFGS: 44 09:12:48 -45.478966 0.658456 BFGS: 45 09:12:48 -45.542329 0.643251 BFGS: 46 09:12:48 -45.604438 0.626406 BFGS: 47 09:12:48 -45.665101 0.608519 BFGS: 48 09:12:48 -45.724150 0.590234 BFGS: 49 09:12:48 -45.781452 0.575361 BFGS: 50 09:12:48 -45.836955 0.566455 BFGS: 51 09:12:48 -45.890802 0.559479 BFGS: 52 09:12:48 -45.943970 0.554045 BFGS: 53 09:12:48 -45.997046 0.549359 BFGS: 54 09:12:48 -46.050490 0.547688 BFGS: 55 09:12:48 -46.104584 0.548632 BFGS: 56 09:12:48 -46.159467 0.549318 BFGS: 57 09:12:48 -46.215199 0.549821 BFGS: 58 09:12:48 -46.271784 0.550179 BFGS: 59 09:12:49 -46.329174 0.550418 BFGS: 60 09:12:49 -46.387240 0.550555 BFGS: 61 09:12:49 -46.445758 0.550606 BFGS: 62 09:12:49 -46.504387 0.550588 BFGS: 63 09:12:49 -46.562637 0.550540 BFGS: 64 09:12:49 -46.620281 0.550742 BFGS: 65 09:12:49 -46.677138 0.551240 BFGS: 66 09:12:49 -46.733111 0.551888 BFGS: 67 09:12:49 -46.788008 0.552125 BFGS: 68 09:12:49 -46.841694 0.551554 BFGS: 69 09:12:49 -46.894096 0.549844 BFGS: 70 09:12:49 -46.945205 0.546712 BFGS: 71 09:12:49 -46.995075 0.541928 BFGS: 72 09:12:49 -47.043898 0.535298 BFGS: 73 09:12:49 -47.091572 0.534030 BFGS: 74 09:12:49 -47.138271 0.536404 BFGS: 75 09:12:49 -47.183895 0.539207 BFGS: 76 09:12:49 -47.228295 0.541357 BFGS: 77 09:12:49 -47.271562 0.542823 BFGS: 78 09:12:49 -47.313742 0.543616 BFGS: 79 09:12:49 -47.354852 0.543770 BFGS: 80 09:12:49 -47.394890 0.543328 BFGS: 81 09:12:50 -47.433839 0.542338 BFGS: 82 09:12:50 -47.471672 0.540854 BFGS: 83 09:12:50 -47.508361 0.538923 BFGS: 84 09:12:50 -47.543876 0.536594 BFGS: 85 09:12:50 -47.578194 0.533910 BFGS: 86 09:12:50 -47.611301 0.530912 BFGS: 87 09:12:50 -47.643191 0.527634 BFGS: 88 09:12:50 -47.673872 0.524109 BFGS: 89 09:12:50 -47.703361 0.520364 BFGS: 90 09:12:50 -47.731687 0.516422 BFGS: 91 09:12:50 -47.758888 0.512305 BFGS: 92 09:12:50 -47.785009 0.508029 BFGS: 93 09:12:50 -47.810100 0.503610 BFGS: 94 09:12:50 -47.834220 0.499157 BFGS: 95 09:12:50 -47.857423 0.494655 BFGS: 96 09:12:50 -47.879770 0.490058 BFGS: 97 09:12:50 -47.901322 0.485371 BFGS: 98 09:12:50 -47.922139 0.480599 BFGS: 99 09:12:50 -47.942276 0.475746 BFGS: 100 09:12:50 -47.961788 0.470818 BFGS: 101 09:12:51 -47.980722 0.465820 BFGS: 102 09:12:51 -47.999125 0.460756 BFGS: 103 09:12:51 -48.017040 0.455631 BFGS: 104 09:12:51 -48.034504 0.450449 BFGS: 105 09:12:51 -48.051554 0.445212 BFGS: 106 09:12:51 -48.068222 0.439926 BFGS: 107 09:12:51 -48.084535 0.434593 BFGS: 108 09:12:51 -48.100521 0.429218 BFGS: 109 09:12:51 -48.116201 0.423803 BFGS: 110 09:12:51 -48.131597 0.418352 BFGS: 111 09:12:51 -48.146727 0.412868 BFGS: 112 09:12:51 -48.161607 0.407356 BFGS: 113 09:12:51 -48.176251 0.401817 BFGS: 114 09:12:51 -48.190671 0.396256 BFGS: 115 09:12:51 -48.204877 0.390676 BFGS: 116 09:12:51 -48.218879 0.385081 BFGS: 117 09:12:51 -48.232685 0.379473 BFGS: 118 09:12:51 -48.246301 0.373858 BFGS: 119 09:12:51 -48.259734 0.368237 BFGS: 120 09:12:51 -48.272987 0.362615 BFGS: 121 09:12:51 -48.286066 0.356995 BFGS: 122 09:12:52 -48.298970 0.351283 BFGS: 123 09:12:52 -48.311691 0.345408 BFGS: 124 09:12:52 -48.324229 0.339544 BFGS: 125 09:12:52 -48.336587 0.333697 BFGS: 126 09:12:52 -48.348768 0.327821 BFGS: 127 09:12:52 -48.360763 0.321790 BFGS: 128 09:12:52 -48.372567 0.315786 BFGS: 129 09:12:52 -48.384182 0.309815 BFGS: 130 09:12:52 -48.395610 0.303882 BFGS: 131 09:12:52 -48.406852 0.297991 BFGS: 132 09:12:52 -48.417909 0.292147 BFGS: 133 09:12:52 -48.428782 0.286355 BFGS: 134 09:12:52 -48.439473 0.280620 BFGS: 135 09:12:52 -48.449983 0.274946 BFGS: 136 09:12:52 -48.460313 0.269340 BFGS: 137 09:12:52 -48.470465 0.263807 BFGS: 138 09:12:52 -48.480440 0.258353 BFGS: 139 09:12:52 -48.490240 0.252983 BFGS: 140 09:12:52 -48.499868 0.247706 BFGS: 141 09:12:52 -48.509326 0.242526 BFGS: 142 09:12:52 -48.518616 0.237450 BFGS: 143 09:12:52 -48.527743 0.232485 BFGS: 144 09:12:52 -48.536709 0.227638 BFGS: 145 09:12:53 -48.545519 0.222916 BFGS: 146 09:12:53 -48.554178 0.218323 BFGS: 147 09:12:53 -48.562690 0.213867 BFGS: 148 09:12:53 -48.571060 0.209552 BFGS: 149 09:12:53 -48.579293 0.205382 BFGS: 150 09:12:53 -48.587396 0.201361 BFGS: 151 09:12:53 -48.595373 0.197657 BFGS: 152 09:12:53 -48.603231 0.200268 BFGS: 153 09:12:53 -48.610973 0.202746 BFGS: 154 09:12:53 -48.618606 0.205088 BFGS: 155 09:12:53 -48.626132 0.207294 BFGS: 156 09:12:53 -48.633555 0.209365 BFGS: 157 09:12:53 -48.640877 0.211304 BFGS: 158 09:12:53 -48.648099 0.213116 BFGS: 159 09:12:53 -48.655221 0.214808 BFGS: 160 09:12:53 -48.662241 0.216386 BFGS: 161 09:12:53 -48.669159 0.217859 BFGS: 162 09:12:53 -48.675972 0.219234 BFGS: 163 09:12:53 -48.682677 0.220519 BFGS: 164 09:12:54 -48.689271 0.221721 BFGS: 165 09:12:54 -48.695756 0.222831 BFGS: 166 09:12:54 -48.702123 0.223874 BFGS: 167 09:12:54 -48.708372 0.224851 BFGS: 168 09:12:54 -48.714506 0.225761 BFGS: 169 09:12:54 -48.720530 0.226549 BFGS: 170 09:12:54 -48.726433 0.227277 BFGS: 171 09:12:54 -48.732210 0.227976 BFGS: 172 09:12:54 -48.737869 0.228644 BFGS: 173 09:12:54 -48.743415 0.229279 BFGS: 174 09:12:54 -48.748856 0.229880 BFGS: 175 09:12:54 -48.754197 0.230447 BFGS: 176 09:12:54 -48.759448 0.230946 BFGS: 177 09:12:54 -48.764612 0.231407 BFGS: 178 09:12:54 -48.769688 0.231850 BFGS: 179 09:12:54 -48.774684 0.232271 BFGS: 180 09:12:54 -48.779607 0.232670 BFGS: 181 09:12:54 -48.784466 0.233045 BFGS: 182 09:12:54 -48.789266 0.233396 BFGS: 183 09:12:54 -48.794015 0.233722 BFGS: 184 09:12:55 -48.798719 0.234022 BFGS: 185 09:12:55 -48.803383 0.234296 BFGS: 186 09:12:55 -48.808015 0.234544 BFGS: 187 09:12:55 -48.812620 0.234765 BFGS: 188 09:12:55 -48.817203 0.234958 BFGS: 189 09:12:55 -48.821769 0.235125 BFGS: 190 09:12:55 -48.826325 0.235263 BFGS: 191 09:12:55 -48.830874 0.235374 BFGS: 192 09:12:55 -48.835421 0.235456 BFGS: 193 09:12:55 -48.839971 0.235511 BFGS: 194 09:12:55 -48.844529 0.235538 BFGS: 195 09:12:55 -48.849097 0.235537 BFGS: 196 09:12:55 -48.853679 0.235509 BFGS: 197 09:12:55 -48.858280 0.235452 BFGS: 198 09:12:55 -48.862903 0.235369 BFGS: 199 09:12:55 -48.867550 0.235258 BFGS: 200 09:12:55 -48.872224 0.235120 BFGS: 201 09:12:55 -48.876929 0.234955 BFGS: 202 09:12:55 -48.881666 0.234764 BFGS: 203 09:12:55 -48.886439 0.234547 BFGS: 204 09:12:55 -48.891248 0.234304 BFGS: 205 09:12:55 -48.896096 0.234036 BFGS: 206 09:12:55 -48.900985 0.233742 BFGS: 207 09:12:55 -48.905916 0.233423 BFGS: 208 09:12:56 -48.910891 0.233080 BFGS: 209 09:12:56 -48.915911 0.232712 BFGS: 210 09:12:56 -48.920976 0.232321 BFGS: 211 09:12:56 -48.926089 0.231906 BFGS: 212 09:12:56 -48.931249 0.231468 BFGS: 213 09:12:56 -48.936457 0.231007 BFGS: 214 09:12:56 -48.941714 0.230523 BFGS: 215 09:12:56 -48.947021 0.230017 BFGS: 216 09:12:56 -48.952378 0.229488 BFGS: 217 09:12:56 -48.957784 0.228931 BFGS: 218 09:12:56 -48.963227 0.228347 BFGS: 219 09:12:56 -48.968772 0.227614 BFGS: 220 09:12:56 -48.974412 0.226758 BFGS: 221 09:12:56 -48.980179 0.225702 BFGS: 222 09:12:56 -48.986056 0.224472 BFGS: 223 09:12:56 -48.992028 0.223092 BFGS: 224 09:12:56 -48.998089 0.221578 BFGS: 225 09:12:56 -49.004235 0.219940 BFGS: 226 09:12:56 -49.010460 0.218187 BFGS: 227 09:12:56 -49.016761 0.216325 BFGS: 228 09:12:56 -49.023136 0.214361 BFGS: 229 09:12:56 -49.029581 0.212300 BFGS: 230 09:12:56 -49.036095 0.210147 BFGS: 231 09:12:56 -49.042675 0.207898 BFGS: 232 09:12:56 -49.049320 0.205532 BFGS: 233 09:12:56 -49.056007 0.203074 BFGS: 234 09:12:56 -49.062733 0.200530 BFGS: 235 09:12:56 -49.069496 0.197906 BFGS: 236 09:12:57 -49.076296 0.195204 BFGS: 237 09:12:57 -49.083132 0.192429 BFGS: 238 09:12:57 -49.090003 0.189582 BFGS: 239 09:12:57 -49.096910 0.186667 BFGS: 240 09:12:57 -49.103853 0.183684 BFGS: 241 09:12:57 -49.110835 0.180634 BFGS: 242 09:12:57 -49.117856 0.177519 BFGS: 243 09:12:57 -49.124919 0.174338 BFGS: 244 09:12:57 -49.132028 0.171091 BFGS: 245 09:12:57 -49.139185 0.167776 BFGS: 246 09:12:57 -49.146394 0.164392 BFGS: 247 09:12:57 -49.153660 0.160936 BFGS: 248 09:12:57 -49.160989 0.157405 BFGS: 249 09:12:57 -49.168387 0.153795 BFGS: 250 09:12:57 -49.175860 0.150099 BFGS: 251 09:12:57 -49.183417 0.146311 BFGS: 252 09:12:57 -49.191067 0.142424 BFGS: 253 09:12:57 -49.198820 0.138426 BFGS: 254 09:12:57 -49.206689 0.134305 BFGS: 255 09:12:57 -49.214687 0.130044 BFGS: 256 09:12:57 -49.222832 0.125626 BFGS: 257 09:12:57 -49.231142 0.121024 BFGS: 258 09:12:57 -49.239643 0.118875 BFGS: 259 09:12:57 -49.248363 0.116860 BFGS: 260 09:12:57 -49.257341 0.114626 BFGS: 261 09:12:57 -49.266626 0.112122 BFGS: 262 09:12:57 -49.276284 0.109278 BFGS: 263 09:12:57 -49.286411 0.105985 BFGS: 264 09:12:57 -49.296108 0.102457 BFGS: 265 09:12:58 -49.304990 0.098744 BFGS: 266 09:12:58 -49.313073 0.094764 BFGS: 267 09:12:58 -49.320366 0.090572 BFGS: 268 09:12:58 -49.326923 0.085930 BFGS: 269 09:12:58 -49.332753 0.080747 BFGS: 270 09:12:58 -49.337924 0.074818 BFGS: 271 09:12:58 -49.342525 0.067845 BFGS: 272 09:12:58 -49.346662 0.059532 BFGS: 273 09:12:58 -49.349835 0.051434 BFGS: 274 09:12:58 -49.352116 0.044765 BFGS: 275 09:12:58 -49.353994 0.039029 BFGS: 276 09:12:58 -49.355662 0.033964 BFGS: 277 09:12:58 -49.357204 0.030855 BFGS: 278 09:12:58 -49.358656 0.029286 BFGS: 279 09:12:58 -49.360036 0.027677 BFGS: 280 09:12:58 -49.361350 0.026036 BFGS: 281 09:12:58 -49.362601 0.024367 BFGS: 282 09:12:58 -49.363786 0.022673 BFGS: 283 09:12:58 -49.364903 0.020957 BFGS: 284 09:12:58 -49.365948 0.019220 BFGS: 285 09:12:58 -49.366917 0.017462 BFGS: 286 09:12:58 -49.367804 0.016174 BFGS: 287 09:12:58 -49.368607 0.015944 BFGS: 288 09:12:58 -49.369319 0.015658 BFGS: 289 09:12:58 -49.369936 0.015307 BFGS: 290 09:12:58 -49.370455 0.014878 BFGS: 291 09:12:58 -49.370872 0.014354 BFGS: 292 09:12:58 -49.371181 0.013705 BFGS: 293 09:12:58 -49.371379 0.012871 BFGS: 294 09:12:58 -49.371464 0.011722 BFGS: 295 09:12:59 -49.371485 0.011245 BFGS: 296 09:12:59 -49.371592 0.007800 BFGS: 297 09:12:59 -49.371640 0.005786 BFGS: 298 09:12:59 -49.371680 0.005714 BFGS: 299 09:12:59 -49.371707 0.005442 BFGS: 300 09:12:59 -49.371729 0.004056 BFGS: 301 09:12:59 -49.371738 0.002827 BFGS: 302 09:12:59 -49.371740 0.002234 BFGS: 303 09:12:59 -49.371742 0.001795 BFGS: 304 09:12:59 -49.371744 0.001011 BFGS: 305 09:12:59 -49.371746 0.000733 BFGS: 306 09:12:59 -49.371747 0.000513 BFGS: 307 09:12:59 -49.371747 0.000294 BFGS: 308 09:12:59 -49.371747 0.000256 BFGS: 309 09:12:59 -49.371747 0.000196 BFGS: 310 09:12:59 -49.371747 0.000137 BFGS: 311 09:12:59 -49.371747 0.000101 BFGS: 312 09:12:59 -49.371747 0.000076 BFGS: 313 09:12:59 -49.371747 0.000047 BFGS: 314 09:12:59 -49.371747 0.000037 BFGS: 315 09:12:59 -49.371747 0.000040 BFGS: 316 09:12:59 -49.371747 0.000029 BFGS: 317 09:12:59 -49.371747 0.000012 BFGS: 318 09:12:59 -49.371747 0.000006 BFGS: 319 09:12:59 -49.371747 0.000004 BFGS: 320 09:12:59 -49.371747 0.000002 BFGS: 321 09:12:59 -49.371747 0.000001 BFGS: 322 09:12:59 -49.371747 0.000000 BFGS: 323 09:12:59 -49.371747 0.000000 BFGS: 324 09:12:59 -49.371747 0.000000 Minimization converged after 324 steps. Maximum force component: 2.1395933999849903e-09 eV/Angstrom Maximum stress component: 1.660501088365076e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.31447328e-01 7.79348720e-34 0.00000000e+00] [1.00000000e+00 6.31447328e-01 0.00000000e+00] [3.68552672e-01 3.68552672e-01 0.00000000e+00] [3.68552672e-01 7.79348720e-34 0.00000000e+00] [1.00000000e+00 3.68552672e-01 0.00000000e+00] [6.31447328e-01 6.31447328e-01 0.00000000e+00] [5.81496411e-01 4.18503589e-01 0.00000000e+00] [5.81496411e-01 1.62992822e-01 0.00000000e+00] [8.37007178e-01 4.18503589e-01 1.62840844e-35] [4.18503589e-01 5.81496411e-01 0.00000000e+00] [4.18503589e-01 8.37007178e-01 0.00000000e+00] [1.62992822e-01 5.81496411e-01 6.76093293e-36] [2.09807564e-01 7.90192436e-01 6.63826140e-36] [2.09807564e-01 4.19615128e-01 0.00000000e+00] [5.80384872e-01 7.90192436e-01 2.76652949e-35] [7.90192436e-01 2.09807564e-01 0.00000000e+00] [7.90192436e-01 5.80384872e-01 0.00000000e+00] [4.19615128e-01 2.09807564e-01 1.09319647e-36] [5.61409234e-01 4.38590766e-01 5.00000000e-01] [5.61409234e-01 1.22818467e-01 5.00000000e-01] [8.77181533e-01 4.38590766e-01 5.00000000e-01] [4.38590766e-01 5.61409234e-01 5.00000000e-01] [4.38590766e-01 8.77181533e-01 5.00000000e-01] [1.22818467e-01 5.61409234e-01 5.00000000e-01] [5.41383574e-01 8.76122249e-01 9.27198981e-01] [1.23877751e-01 6.65261324e-01 9.27198981e-01] [3.34738676e-01 4.58616426e-01 9.27198981e-01] [4.58616426e-01 1.23877751e-01 9.27198981e-01] [8.76122249e-01 3.34738676e-01 9.27198981e-01] [6.65261324e-01 5.41383574e-01 9.27198981e-01] [8.76122249e-01 5.41383574e-01 7.28010189e-02] [6.65261324e-01 1.23877751e-01 7.28010189e-02] [4.58616426e-01 3.34738676e-01 7.28010189e-02] [1.23877751e-01 4.58616426e-01 7.28010189e-02] [3.34738676e-01 8.76122249e-01 7.28010189e-02] [5.41383574e-01 6.65261324e-01 7.28010189e-02]] cellpar = Cell([[13.696804755557917, -4.343923961719345e-17, 3.694433297661015e-37], [-6.848402377778958, 11.86178086898868, -3.43636053788129e-37], [-6.521715927284204e-37, 1.3277400436304366e-36, 5.185471385217242]]) forces = [[-9.28611656e-10 2.94961233e-27 -8.52211594e-31] [ 4.64305828e-10 -8.04201285e-10 -6.81769275e-31] [ 4.64305828e-10 8.04201285e-10 1.74967357e-48] [ 9.28611656e-10 -2.93884169e-27 -6.81769275e-31] [-4.64305828e-10 8.04201285e-10 -6.81769275e-31] [-4.64305828e-10 -8.04201285e-10 -1.36353855e-30] [-1.85294224e-09 1.06979670e-09 -6.81769275e-31] [-3.30227955e-26 -2.13959340e-09 -3.40884638e-31] [ 1.85294224e-09 1.06979670e-09 6.81769275e-31] [ 1.85294224e-09 -1.06979670e-09 6.43115886e-47] [ 2.39817949e-25 2.13959340e-09 -2.86645135e-47] [-1.85294224e-09 -1.06979670e-09 1.36353855e-30] [ 7.58330909e-10 -4.37822554e-10 8.52211594e-31] [-1.34204593e-25 8.75645108e-10 -1.36353855e-30] [-7.58330909e-10 -4.37822554e-10 -6.81769275e-31] [-7.58330909e-10 4.37822554e-10 1.70442319e-31] [ 1.19320542e-25 -8.75645108e-10 5.96548116e-31] [ 7.58330909e-10 4.37822554e-10 1.45888406e-47] [-2.30924001e-10 1.33324034e-10 1.70442319e-31] [ 1.02556963e-26 -2.66648069e-10 3.40884638e-31] [ 2.30924001e-10 1.33324034e-10 3.78168895e-31] [ 2.30924001e-10 -1.33324034e-10 1.32092797e-30] [ 4.14430920e-26 2.66648069e-10 -5.11326956e-31] [-2.30924001e-10 -1.33324034e-10 3.40884638e-31] [ 9.33273524e-10 -1.83922895e-09 8.63318804e-10] [ 1.12618223e-09 1.72785306e-09 8.63318804e-10] [-2.05945576e-09 1.11375895e-10 8.63318804e-10] [-9.33273524e-10 1.83922895e-09 8.63318804e-10] [-1.12618223e-09 -1.72785306e-09 8.63318804e-10] [ 2.05945576e-09 -1.11375895e-10 8.63318804e-10] [-2.05945576e-09 -1.11375895e-10 -8.63318804e-10] [ 9.33273524e-10 1.83922895e-09 -8.63318804e-10] [ 1.12618223e-09 -1.72785306e-09 -8.63318804e-10] [ 2.05945576e-09 1.11375895e-10 -8.63318804e-10] [-9.33273524e-10 -1.83922895e-09 -8.63318804e-10] [-1.12618223e-09 1.72785306e-09 -8.63318804e-10]] stress = [ 1.66050109e-11 1.66050109e-11 1.38083275e-11 1.60314317e-33 -9.25575138e-34 1.23055692e-27] energy per atom = -1.3714374212710327 =============================================== 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