element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP18_1_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5984', '0.87010487', '0.9429104', '76.7813', '118.1175', '78.8417', '0.15206517', '0.19578158', '0.90494273', '0.62962495', '0.96013063', '0.53654995', '0.30700569', '0.41729827', '0.2345875', '0.17222784', '0.56422362', '0.57303992', '0.6567716', '0.53258717', '0.78474455', '0.053493454', '0.067225853', '0.42790394', '0.78224467', '0.4564598', '0.4393908', '0.41373782', '0.15443436', '0.70511926', '0.85864819', '0.83424838', '0.060484695', '0.58091172', '0.22304174', '0.11875363', '0.31579265', '0.82282857', '0.27668212', '0.44483862', '0.73697427', '0.95020435', '0.48625355', '0.57987629', '0.23149121', '0.072724', '0.2635263', '0.60011493', '0.40005528', '0.13137364', '0.21703665', '0.48116549', '0.38687669', '0.81627269', '0.079829309', '0.8358008', '0.32195175', '0.61330998', '0.83631204', '0.80246267'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.15206517 0.19578158 0.90494273] [0.62962495 0.96013063 0.53654995] [0.30700569 0.41729827 0.2345875 ] [0.17222784 0.56422362 0.57303992] [0.6567716 0.53258717 0.78474455] [0.05349345 0.06722585 0.42790394] [0.78224467 0.4564598 0.4393908 ] [0.41373782 0.15443436 0.70511926] [0.85864819 0.83424838 0.06048469] [0.58091172 0.22304174 0.11875363] [0.31579265 0.82282857 0.27668212] [0.44483862 0.73697427 0.95020435] [0.48625355 0.57987629 0.23149121] [0.072724 0.2635263 0.60011493] [0.40005528 0.13137364 0.21703665] [0.48116549 0.38687669 0.81627269] [0.07982931 0.8358008 0.32195175] [0.61330998 0.83631204 0.80246267]] spacegroup = 1 cell = [[6.5984, 0, 0], [1.1110584338199, 5.6327679560441, 0], [-2.9321707992813, 2.0284882580256, 5.0987410878465]] ========================================= Step Time Energy fmax BFGS: 0 15:59:29 -149.802522 4.813959 BFGS: 1 15:59:30 -151.116606 3.971574 BFGS: 2 15:59:30 -151.894887 4.176183 BFGS: 3 15:59:30 -152.451590 4.063965 BFGS: 4 15:59:30 -152.942871 3.639782 BFGS: 5 15:59:30 -153.380399 2.764920 BFGS: 6 15:59:30 -153.749380 1.676609 BFGS: 7 15:59:30 -154.062653 1.524438 BFGS: 8 15:59:30 -154.371033 1.547540 BFGS: 9 15:59:31 -154.625285 1.523639 BFGS: 10 15:59:31 -154.837257 1.410316 BFGS: 11 15:59:31 -155.012920 1.207393 BFGS: 12 15:59:31 -155.162977 0.889790 BFGS: 13 15:59:31 -155.286310 0.688260 BFGS: 14 15:59:31 -155.369851 0.592805 BFGS: 15 15:59:32 -155.449241 0.623401 BFGS: 16 15:59:32 -155.533674 0.660138 BFGS: 17 15:59:32 -155.611390 0.660724 BFGS: 18 15:59:32 -155.674812 0.630934 BFGS: 19 15:59:32 -155.738650 0.600774 BFGS: 20 15:59:33 -155.806146 0.591159 BFGS: 21 15:59:33 -155.875321 0.758548 BFGS: 22 15:59:33 -155.940756 0.885305 BFGS: 23 15:59:33 -156.003510 0.972975 BFGS: 24 15:59:33 -156.062302 1.031423 BFGS: 25 15:59:33 -156.119570 1.067327 BFGS: 26 15:59:33 -156.175993 1.080041 BFGS: 27 15:59:34 -156.231887 1.072796 BFGS: 28 15:59:34 -156.286750 1.045775 BFGS: 29 15:59:34 -156.339129 1.003178 BFGS: 30 15:59:34 -156.388979 0.944772 BFGS: 31 15:59:34 -156.435732 0.876305 BFGS: 32 15:59:34 -156.479675 0.795911 BFGS: 33 15:59:35 -156.520280 0.708609 BFGS: 34 15:59:35 -156.557990 0.613482 BFGS: 35 15:59:35 -156.592445 0.512292 BFGS: 36 15:59:35 -156.624394 0.428028 BFGS: 37 15:59:35 -156.653472 0.412560 BFGS: 38 15:59:35 -156.680753 0.397246 BFGS: 39 15:59:36 -156.705997 0.380267 BFGS: 40 15:59:36 -156.730711 0.363488 BFGS: 41 15:59:36 -156.754812 0.349645 BFGS: 42 15:59:36 -156.779751 0.355153 BFGS: 43 15:59:36 -156.805679 0.364275 BFGS: 44 15:59:36 -156.833260 0.431373 BFGS: 45 15:59:36 -156.862520 0.560952 BFGS: 46 15:59:37 -156.893510 0.717746 BFGS: 47 15:59:37 -156.924566 0.885101 BFGS: 48 15:59:37 -156.955916 1.058008 BFGS: 49 15:59:37 -156.986972 1.232933 BFGS: 50 15:59:37 -157.017572 1.407749 BFGS: 51 15:59:38 -157.047627 1.579846 BFGS: 52 15:59:38 -157.076869 1.746031 BFGS: 53 15:59:38 -157.105148 1.903178 BFGS: 54 15:59:38 -157.131993 2.047961 BFGS: 55 15:59:38 -157.157033 2.177404 BFGS: 56 15:59:38 -157.179878 2.289183 BFGS: 57 15:59:39 -157.199951 2.379879 BFGS: 58 15:59:39 -157.216811 2.449031 BFGS: 59 15:59:39 -157.230646 2.508736 BFGS: 60 15:59:39 -157.239513 2.557943 BFGS: 61 15:59:39 -157.250848 2.610531 BFGS: 62 15:59:39 -157.257232 2.584075 BFGS: 63 15:59:39 -157.263654 2.490704 BFGS: 64 15:59:40 -157.270324 2.366640 BFGS: 65 15:59:40 -157.278603 2.247277 BFGS: 66 15:59:40 -157.285767 2.225819 BFGS: 67 15:59:40 -157.292673 2.299506 BFGS: 68 15:59:40 -157.298165 2.413003 BFGS: 69 15:59:40 -157.303450 2.528338 BFGS: 70 15:59:40 -157.308334 2.583010 BFGS: 71 15:59:41 -157.311638 2.564104 BFGS: 72 15:59:41 -157.313583 2.514934 BFGS: 73 15:59:41 -157.315277 2.474270 BFGS: 74 15:59:41 -157.316800 2.454765 BFGS: 75 15:59:41 -157.318107 2.475828 BFGS: 76 15:59:41 -157.319162 2.503379 BFGS: 77 15:59:41 -157.320145 2.545804 BFGS: 78 15:59:42 -157.321240 2.562646 BFGS: 79 15:59:42 -157.322620 2.564116 BFGS: 80 15:59:42 -157.324174 2.536671 BFGS: 81 15:59:42 -157.325692 2.501034 BFGS: 82 15:59:42 -157.327099 2.474212 BFGS: 83 15:59:42 -157.328436 2.464851 BFGS: 84 15:59:43 -157.329752 2.471642 BFGS: 85 15:59:43 -157.330944 2.483047 BFGS: 86 15:59:43 -157.331876 2.486668 BFGS: 87 15:59:43 -157.332625 2.475968 BFGS: 88 15:59:43 -157.333370 2.455082 BFGS: 89 15:59:43 -157.334203 2.430270 BFGS: 90 15:59:44 -157.335095 2.414535 BFGS: 91 15:59:44 -157.335912 2.418867 BFGS: 92 15:59:44 -157.336552 2.441225 BFGS: 93 15:59:44 -157.337047 2.467902 BFGS: 94 15:59:44 -157.337479 2.487942 BFGS: 95 15:59:44 -157.337899 2.494859 BFGS: 96 15:59:44 -157.338347 2.486346 BFGS: 97 15:59:44 -157.338846 2.465216 BFGS: 98 15:59:45 -157.339406 2.438172 BFGS: 99 15:59:45 -157.339997 2.416238 BFGS: 100 15:59:45 -157.340561 2.407922 BFGS: 101 15:59:45 -157.341031 2.415431 BFGS: 102 15:59:45 -157.341382 2.429453 BFGS: 103 15:59:46 -157.341648 2.440393 BFGS: 104 15:59:46 -157.341891 2.442533 BFGS: 105 15:59:46 -157.342145 2.435439 BFGS: 106 15:59:46 -157.342398 2.419909 BFGS: 107 15:59:46 -157.342614 2.404141 BFGS: 108 15:59:46 -157.342787 2.393301 BFGS: 109 15:59:46 -157.342949 2.389104 BFGS: 110 15:59:47 -157.343140 2.388296 BFGS: 111 15:59:47 -157.343363 2.390358 BFGS: 112 15:59:47 -157.343579 2.390823 BFGS: 113 15:59:47 -157.343752 2.389064 BFGS: 114 15:59:47 -157.343898 2.384090 BFGS: 115 15:59:47 -157.344065 2.378326 BFGS: 116 15:59:47 -157.344280 2.371446 BFGS: 117 15:59:48 -157.344536 2.367714 BFGS: 118 15:59:48 -157.344784 2.367979 BFGS: 119 15:59:48 -157.344979 2.373374 BFGS: 120 15:59:48 -157.345125 2.378852 BFGS: 121 15:59:48 -157.345256 2.384070 BFGS: 122 15:59:48 -157.345400 2.387050 BFGS: 123 15:59:49 -157.345574 2.389028 BFGS: 124 15:59:49 -157.345783 2.389039 BFGS: 125 15:59:49 -157.346021 2.389580 BFGS: 126 15:59:49 -157.346292 2.390723 BFGS: 127 15:59:49 -157.346628 2.394589 BFGS: 128 15:59:49 -157.347082 2.400454 BFGS: 129 15:59:49 -157.347699 2.408372 BFGS: 130 15:59:50 -157.348459 2.413377 BFGS: 131 15:59:50 -157.349303 2.411516 BFGS: 132 15:59:50 -157.350233 2.398867 BFGS: 133 15:59:50 -157.351327 2.376039 BFGS: 134 15:59:50 -157.352665 2.344273 BFGS: 135 15:59:50 -157.354119 2.315599 BFGS: 136 15:59:51 -157.355661 2.295168 BFGS: 137 15:59:51 -157.357266 2.283990 BFGS: 138 15:59:51 -157.358904 2.280271 BFGS: 139 15:59:51 -157.360535 2.282173 BFGS: 140 15:59:51 -157.362155 2.287868 BFGS: 141 15:59:51 -157.363747 2.296405 BFGS: 142 15:59:51 -157.365300 2.306727 BFGS: 143 15:59:51 -157.366805 2.318162 BFGS: 144 15:59:52 -157.368261 2.330153 BFGS: 145 15:59:52 -157.369668 2.342278 BFGS: 146 15:59:52 -157.371031 2.354187 BFGS: 147 15:59:52 -157.372356 2.365624 BFGS: 148 15:59:52 -157.373652 2.376417 BFGS: 149 15:59:52 -157.374926 2.386465 BFGS: 150 15:59:52 -157.376185 2.395666 BFGS: 151 15:59:52 -157.377437 2.404004 BFGS: 152 15:59:53 -157.378687 2.411492 BFGS: 153 15:59:53 -157.379941 2.418148 BFGS: 154 15:59:53 -157.381204 2.424038 BFGS: 155 15:59:53 -157.382479 2.429217 BFGS: 156 15:59:53 -157.383768 2.433749 BFGS: 157 15:59:53 -157.385073 2.437703 BFGS: 158 15:59:53 -157.386395 2.441145 BFGS: 159 15:59:54 -157.387734 2.444139 BFGS: 160 15:59:54 -157.389089 2.446740 BFGS: 161 15:59:54 -157.390462 2.449011 BFGS: 162 15:59:54 -157.391850 2.451004 BFGS: 163 15:59:54 -157.393252 2.452755 BFGS: 164 15:59:54 -157.394666 2.454299 BFGS: 165 15:59:54 -157.396093 2.455682 BFGS: 166 15:59:55 -157.397528 2.456930 BFGS: 167 15:59:55 -157.398972 2.458070 BFGS: 168 15:59:55 -157.400420 2.459118 BFGS: 169 15:59:55 -157.401870 2.460095 BFGS: 170 15:59:55 -157.403321 2.461020 BFGS: 171 15:59:56 -157.404766 2.461887 BFGS: 172 15:59:56 -157.406203 2.462666 BFGS: 173 15:59:56 -157.407628 2.463411 BFGS: 174 15:59:56 -157.409041 2.464139 BFGS: 175 15:59:56 -157.410436 2.464846 BFGS: 176 15:59:56 -157.411811 2.465561 BFGS: 177 15:59:57 -157.413161 2.466281 BFGS: 178 15:59:57 -157.414483 2.467030 BFGS: 179 15:59:57 -157.415769 2.467812 BFGS: 180 15:59:57 -157.417017 2.468636 BFGS: 181 15:59:57 -157.418218 2.469497 BFGS: 182 15:59:57 -157.419369 2.470370 BFGS: 183 15:59:58 -157.420462 2.471266 BFGS: 184 15:59:58 -157.421493 2.472201 BFGS: 185 15:59:58 -157.422453 2.473162 BFGS: 186 15:59:58 -157.423336 2.474209 BFGS: 187 15:59:58 -157.424127 2.475321 BFGS: 188 15:59:58 -157.424818 2.476487 BFGS: 189 15:59:58 -157.425388 2.477625 BFGS: 190 15:59:58 -157.425829 2.478872 BFGS: 191 15:59:59 -157.426078 2.479628 BFGS: 192 15:59:59 -157.426229 2.479947 BFGS: 193 15:59:59 -157.426528 2.479226 BFGS: 194 15:59:59 -157.426645 2.480468 BFGS: 195 15:59:59 -157.426737 2.480410 BFGS: 196 15:59:59 -157.426792 2.481410 BFGS: 197 15:59:59 -157.426967 2.484562 BFGS: 198 16:00:00 -157.427269 2.488911 BFGS: 199 16:00:00 -157.427913 2.495410 BFGS: 200 16:00:00 -157.428931 2.500380 BFGS: 201 16:00:00 -157.430352 2.499241 BFGS: 202 16:00:00 -157.431602 2.491955 BFGS: 203 16:00:00 -157.432908 2.481895 BFGS: 204 16:00:01 -157.434309 2.470997 BFGS: 205 16:00:01 -157.435793 2.460347 BFGS: 206 16:00:01 -157.437340 2.450485 BFGS: 207 16:00:01 -157.438931 2.441628 BFGS: 208 16:00:01 -157.440553 2.433787 BFGS: 209 16:00:01 -157.442199 2.426879 BFGS: 210 16:00:01 -157.443863 2.420755 BFGS: 211 16:00:02 -157.445543 2.415311 BFGS: 212 16:00:02 -157.447232 2.410493 BFGS: 213 16:00:02 -157.448930 2.406208 BFGS: 214 16:00:02 -157.450635 2.402376 BFGS: 215 16:00:02 -157.452345 2.398939 BFGS: 216 16:00:02 -157.454059 2.395882 BFGS: 217 16:00:03 -157.455775 2.393180 BFGS: 218 16:00:03 -157.457493 2.390785 BFGS: 219 16:00:03 -157.459211 2.388725 BFGS: 220 16:00:03 -157.460928 2.386897 BFGS: 221 16:00:03 -157.462642 2.385290 BFGS: 222 16:00:03 -157.464349 2.383758 BFGS: 223 16:00:04 -157.466050 2.382329 BFGS: 224 16:00:04 -157.467741 2.380972 BFGS: 225 16:00:04 -157.469423 2.379697 BFGS: 226 16:00:04 -157.471094 2.378360 BFGS: 227 16:00:04 -157.472757 2.376916 BFGS: 228 16:00:04 -157.474411 2.375358 BFGS: 229 16:00:05 -157.476059 2.373672 BFGS: 230 16:00:05 -157.477698 2.371791 BFGS: 231 16:00:05 -157.479331 2.369726 BFGS: 232 16:00:05 -157.480962 2.367449 BFGS: 233 16:00:05 -157.483121 2.359744 BFGS: 234 16:00:06 -157.485492 2.365380 BFGS: 235 16:00:06 -157.487284 2.370587 BFGS: 236 16:00:06 -157.489081 2.374625 BFGS: 237 16:00:06 -157.490890 2.378335 BFGS: 238 16:00:06 -157.492684 2.381593 BFGS: 239 16:00:07 -157.494512 2.385049 BFGS: 240 16:00:07 -157.496337 2.388604 BFGS: 241 16:00:07 -157.498173 2.392480 BFGS: 242 16:00:07 -157.500002 2.396674 BFGS: 243 16:00:07 -157.501822 2.401389 BFGS: 244 16:00:08 -157.503605 2.406676 BFGS: 245 16:00:08 -157.505312 2.412874 BFGS: 246 16:00:08 -157.506847 2.419824 BFGS: 247 16:00:08 -157.508987 2.419944 BFGS: 248 16:00:08 -157.510846 2.425103 BFGS: 249 16:00:08 -157.512970 2.432180 BFGS: 250 16:00:08 -157.515013 2.437854 BFGS: 251 16:00:09 -157.517364 2.445378 BFGS: 252 16:00:09 -157.519573 2.452402 BFGS: 253 16:00:09 -157.522087 2.461535 BFGS: 254 16:00:09 -157.524406 2.469408 BFGS: 255 16:00:09 -157.527066 2.479751 BFGS: 256 16:00:09 -157.529487 2.488299 BFGS: 257 16:00:09 -157.532280 2.499118 BFGS: 258 16:00:09 -157.534849 2.507963 BFGS: 259 16:00:10 -157.537796 2.518697 BFGS: 260 16:00:10 -157.540582 2.527534 BFGS: 261 16:00:10 -157.543784 2.537966 BFGS: 262 16:00:10 -157.546882 2.546767 BFGS: 263 16:00:10 -157.550448 2.556462 BFGS: 264 16:00:10 -157.553959 2.564597 BFGS: 265 16:00:11 -157.558042 2.573289 BFGS: 266 16:00:11 -157.562067 2.580003 BFGS: 267 16:00:11 -157.566963 2.586619 BFGS: 268 16:00:11 -157.571684 2.591112 BFGS: 269 16:00:11 -157.577993 2.592625 BFGS: 270 16:00:11 -157.583495 2.592173 BFGS: 271 16:00:11 -157.590057 2.578188 BFGS: 272 16:00:12 -157.595134 2.571175 BFGS: 273 16:00:12 -157.599146 2.554280 BFGS: 274 16:00:12 -157.602968 2.543146 BFGS: 275 16:00:12 -157.606298 2.530437 BFGS: 276 16:00:12 -157.609143 2.520435 BFGS: 277 16:00:12 -157.611918 2.510195 BFGS: 278 16:00:12 -157.614468 2.501326 BFGS: 279 16:00:13 -157.616958 2.492591 BFGS: 280 16:00:13 -157.619321 2.484619 BFGS: 281 16:00:13 -157.621620 2.476877 BFGS: 282 16:00:13 -157.623830 2.469613 BFGS: 283 16:00:13 -157.625971 2.462610 BFGS: 284 16:00:13 -157.628036 2.455951 BFGS: 285 16:00:13 -157.630033 2.449544 BFGS: 286 16:00:13 -157.631961 2.443413 BFGS: 287 16:00:14 -157.633824 2.437525 BFGS: 288 16:00:14 -157.635623 2.431890 BFGS: 289 16:00:14 -157.637361 2.426494 BFGS: 290 16:00:14 -157.639041 2.421331 BFGS: 291 16:00:14 -157.640667 2.416396 BFGS: 292 16:00:14 -157.642241 2.411687 BFGS: 293 16:00:15 -157.643766 2.407199 BFGS: 294 16:00:15 -157.645248 2.402928 BFGS: 295 16:00:15 -157.646688 2.398868 BFGS: 296 16:00:15 -157.648091 2.395009 BFGS: 297 16:00:15 -157.649461 2.391346 BFGS: 298 16:00:15 -157.650802 2.387867 BFGS: 299 16:00:15 -157.652118 2.384564 BFGS: 300 16:00:16 -157.653413 2.381424 BFGS: 301 16:00:16 -157.654692 2.378433 BFGS: 302 16:00:16 -157.655959 2.375573 BFGS: 303 16:00:16 -157.657217 2.372826 BFGS: 304 16:00:16 -157.658470 2.370175 BFGS: 305 16:00:16 -157.659721 2.367607 BFGS: 306 16:00:16 -157.660974 2.365084 BFGS: 307 16:00:17 -157.662231 2.362578 BFGS: 308 16:00:17 -157.663494 2.360061 BFGS: 309 16:00:17 -157.664765 2.357537 BFGS: 310 16:00:17 -157.666047 2.354972 BFGS: 311 16:00:17 -157.667340 2.352338 BFGS: 312 16:00:17 -157.668645 2.349612 BFGS: 313 16:00:17 -157.669963 2.346803 BFGS: 314 16:00:17 -157.671295 2.343881 BFGS: 315 16:00:18 -157.672636 2.340816 BFGS: 316 16:00:18 -157.673988 2.337603 BFGS: 317 16:00:18 -157.675354 2.334252 BFGS: 318 16:00:18 -157.676731 2.330734 BFGS: 319 16:00:18 -157.678119 2.327074 BFGS: 320 16:00:18 -157.679518 2.323246 BFGS: 321 16:00:18 -157.680928 2.319229 BFGS: 322 16:00:18 -157.682350 2.314985 BFGS: 323 16:00:19 -157.683780 2.310554 BFGS: 324 16:00:19 -157.685218 2.305911 BFGS: 325 16:00:19 -157.686662 2.301087 BFGS: 326 16:00:19 -157.688112 2.296011 BFGS: 327 16:00:19 -157.689568 2.290812 BFGS: 328 16:00:19 -157.691028 2.285430 BFGS: 329 16:00:19 -157.692497 2.279922 BFGS: 330 16:00:19 -157.693971 2.274178 BFGS: 331 16:00:20 -157.695451 2.268305 BFGS: 332 16:00:20 -157.696936 2.262204 BFGS: 333 16:00:20 -157.698426 2.255994 BFGS: 334 16:00:20 -157.699921 2.249586 BFGS: 335 16:00:20 -157.701422 2.243118 BFGS: 336 16:00:20 -157.702927 2.236476 BFGS: 337 16:00:20 -157.704439 2.229770 BFGS: 338 16:00:20 -157.705956 2.222871 BFGS: 339 16:00:21 -157.707483 2.215930 BFGS: 340 16:00:21 -157.709017 2.208819 BFGS: 341 16:00:21 -157.710555 2.201671 BFGS: 342 16:00:21 -157.712100 2.194325 BFGS: 343 16:00:21 -157.713650 2.187041 BFGS: 344 16:00:21 -157.715208 2.179548 BFGS: 345 16:00:21 -157.716772 2.172180 BFGS: 346 16:00:21 -157.718346 2.164553 BFGS: 347 16:00:22 -157.719929 2.157157 BFGS: 348 16:00:22 -157.721524 2.149404 BFGS: 349 16:00:22 -157.723128 2.142036 BFGS: 350 16:00:22 -157.724747 2.134128 BFGS: 351 16:00:22 -157.726377 2.126858 BFGS: 352 16:00:22 -157.728023 2.118735 BFGS: 353 16:00:22 -157.729683 2.111691 BFGS: 354 16:00:22 -157.731359 2.103292 BFGS: 355 16:00:23 -157.733053 2.096523 BFGS: 356 16:00:23 -157.734751 2.087829 BFGS: 357 16:00:23 -157.736485 2.081281 BFGS: 358 16:00:23 -157.738209 2.072561 BFGS: 359 16:00:23 -157.739989 2.065849 BFGS: 360 16:00:23 -157.741734 2.057512 BFGS: 361 16:00:23 -157.743571 2.050270 BFGS: 362 16:00:23 -157.745328 2.042583 BFGS: 363 16:00:24 -157.747225 2.034592 BFGS: 364 16:00:24 -157.749015 2.027538 BFGS: 365 16:00:24 -157.750942 2.019210 BFGS: 366 16:00:24 -157.752813 2.012127 BFGS: 367 16:00:24 -157.754763 2.003991 BFGS: 368 16:00:24 -157.756705 1.996670 BFGS: 369 16:00:24 -157.758689 1.988747 BFGS: 370 16:00:24 -157.760682 1.981254 BFGS: 371 16:00:25 -157.762705 1.973440 BFGS: 372 16:00:25 -157.764742 1.965884 BFGS: 373 16:00:25 -157.766804 1.958142 BFGS: 374 16:00:25 -157.768882 1.950561 BFGS: 375 16:00:25 -157.770980 1.942868 BFGS: 376 16:00:25 -157.773095 1.935280 BFGS: 377 16:00:25 -157.775228 1.927620 BFGS: 378 16:00:25 -157.777377 1.920029 BFGS: 379 16:00:26 -157.779543 1.912389 BFGS: 380 16:00:26 -157.781723 1.904794 BFGS: 381 16:00:26 -157.783919 1.897165 BFGS: 382 16:00:26 -157.786127 1.889564 BFGS: 383 16:00:26 -157.788351 1.881932 BFGS: 384 16:00:26 -157.790586 1.874318 BFGS: 385 16:00:26 -157.792834 1.866676 BFGS: 386 16:00:26 -157.795093 1.859031 BFGS: 387 16:00:27 -157.797366 1.851366 BFGS: 388 16:00:27 -157.799648 1.843686 BFGS: 389 16:00:27 -157.801936 1.836007 BFGS: 390 16:00:27 -157.804246 1.828225 BFGS: 391 16:00:27 -157.806607 1.820236 BFGS: 392 16:00:27 -157.809076 1.811861 BFGS: 393 16:00:27 -157.811815 1.802630 BFGS: 394 16:00:27 -157.815344 1.792132 BFGS: 395 16:00:28 -157.818758 1.782638 BFGS: 396 16:00:28 -157.822152 1.764502 BFGS: 397 16:00:28 -157.825470 1.749490 BFGS: 398 16:00:28 -157.828985 1.729782 BFGS: 399 16:00:28 -157.832398 1.712264 BFGS: 400 16:00:28 -157.836024 1.693035 BFGS: 401 16:00:28 -157.839549 1.673664 BFGS: 402 16:00:28 -157.843220 1.655359 BFGS: 403 16:00:29 -157.846828 1.635312 BFGS: 404 16:00:29 -157.850507 1.617684 BFGS: 405 16:00:29 -157.854140 1.597712 BFGS: 406 16:00:29 -157.857799 1.580827 BFGS: 407 16:00:29 -157.861426 1.561333 BFGS: 408 16:00:29 -157.865070 1.545558 BFGS: 409 16:00:29 -157.868696 1.526826 BFGS: 410 16:00:29 -157.872341 1.512179 BFGS: 411 16:00:30 -157.875989 1.494117 BFGS: 412 16:00:30 -157.879669 1.480327 BFGS: 413 16:00:30 -157.883371 1.462723 BFGS: 414 16:00:30 -157.887129 1.449473 BFGS: 415 16:00:30 -157.890936 1.432081 BFGS: 416 16:00:30 -157.894828 1.419028 BFGS: 417 16:00:30 -157.898793 1.401714 BFGS: 418 16:00:31 -157.902876 1.388706 BFGS: 419 16:00:31 -157.907051 1.371515 BFGS: 420 16:00:31 -157.911378 1.358351 BFGS: 421 16:00:31 -157.915810 1.341354 BFGS: 422 16:00:31 -157.920429 1.331346 BFGS: 423 16:00:31 -157.925159 1.318395 BFGS: 424 16:00:31 -157.930124 1.308663 BFGS: 425 16:00:31 -157.935195 1.296930 BFGS: 426 16:00:32 -157.940546 1.286620 BFGS: 427 16:00:32 -157.945945 1.275470 BFGS: 428 16:00:32 -157.951663 1.264471 BFGS: 429 16:00:32 -157.957396 1.253893 BFGS: 430 16:00:32 -157.963478 1.242256 BFGS: 431 16:00:32 -157.969564 1.232007 BFGS: 432 16:00:32 -157.975988 1.219820 BFGS: 433 16:00:33 -157.982455 1.209590 BFGS: 434 16:00:33 -157.989223 1.196951 BFGS: 435 16:00:33 -157.996071 1.186662 BFGS: 436 16:00:33 -158.003164 1.173895 BFGS: 437 16:00:33 -158.010368 1.163279 BFGS: 438 16:00:33 -158.017804 1.150110 BFGS: 439 16:00:33 -158.025369 1.139096 BFGS: 440 16:00:34 -158.033139 1.125589 BFGS: 441 16:00:34 -158.041043 1.114168 BFGS: 442 16:00:34 -158.049116 1.100328 BFGS: 443 16:00:34 -158.057340 1.088716 BFGS: 444 16:00:34 -158.065708 1.074361 BFGS: 445 16:00:34 -158.074244 1.062261 BFGS: 446 16:00:34 -158.082899 1.047164 BFGS: 447 16:00:34 -158.091722 1.034856 BFGS: 448 16:00:35 -158.100612 1.019039 BFGS: 449 16:00:35 -158.109696 1.006636 BFGS: 450 16:00:35 -158.118787 0.989978 BFGS: 451 16:00:35 -158.128110 0.977602 BFGS: 452 16:00:35 -158.137362 0.959847 BFGS: 453 16:00:35 -158.146902 0.947548 BFGS: 454 16:00:35 -158.156266 0.928789 BFGS: 455 16:00:35 -158.165976 0.916548 BFGS: 456 16:00:35 -158.175404 0.897033 BFGS: 457 16:00:36 -158.185264 0.884285 BFGS: 458 16:00:36 -158.194733 0.864592 BFGS: 459 16:00:36 -158.204705 0.850625 BFGS: 460 16:00:36 -158.214198 0.831277 BFGS: 461 16:00:36 -158.224179 0.815415 BFGS: 462 16:00:36 -158.233614 0.796686 BFGS: 463 16:00:36 -158.243544 0.778743 BFGS: 464 16:00:36 -158.252898 0.760641 BFGS: 465 16:00:37 -158.262715 0.740538 BFGS: 466 16:00:37 -158.271945 0.723115 BFGS: 467 16:00:37 -158.281604 0.701014 BFGS: 468 16:00:37 -158.290693 0.684000 BFGS: 469 16:00:37 -158.300138 0.660369 BFGS: 470 16:00:37 -158.309069 0.643190 BFGS: 471 16:00:37 -158.318277 0.618581 BFGS: 472 16:00:37 -158.327033 0.600792 BFGS: 473 16:00:37 -158.335955 0.575455 BFGS: 474 16:00:37 -158.344494 0.556451 BFGS: 475 16:00:38 -158.353116 0.530042 BFGS: 476 16:00:38 -158.361412 0.508972 BFGS: 477 16:00:38 -158.369772 0.481883 BFGS: 478 16:00:38 -158.377880 0.459540 BFGS: 479 16:00:38 -158.386004 0.431164 BFGS: 480 16:00:38 -158.393911 0.407055 BFGS: 481 16:00:38 -158.401713 0.376867 BFGS: 482 16:00:38 -158.408993 0.351715 BFGS: 483 16:00:38 -158.415776 0.322361 BFGS: 484 16:00:38 -158.421748 0.298555 BFGS: 485 16:00:39 -158.427011 0.270689 BFGS: 486 16:00:39 -158.431435 0.249259 BFGS: 487 16:00:39 -158.435270 0.222926 BFGS: 488 16:00:39 -158.438487 0.201777 BFGS: 489 16:00:39 -158.441197 0.175272 BFGS: 490 16:00:39 -158.443404 0.154844 BFGS: 491 16:00:39 -158.445168 0.131522 BFGS: 492 16:00:39 -158.446515 0.120294 BFGS: 493 16:00:39 -158.447479 0.093105 BFGS: 494 16:00:39 -158.448122 0.086783 BFGS: 495 16:00:40 -158.448472 0.051201 BFGS: 496 16:00:40 -158.448652 0.059727 BFGS: 497 16:00:40 -158.448757 0.028207 BFGS: 498 16:00:40 -158.448913 0.024300 BFGS: 499 16:00:40 -158.449059 0.011184 BFGS: 500 16:00:40 -158.449081 0.010515 BFGS: 501 16:00:40 -158.449093 0.007492 BFGS: 502 16:00:40 -158.449106 0.012898 BFGS: 503 16:00:40 -158.449110 0.006322 BFGS: 504 16:00:41 -158.449112 0.003445 BFGS: 505 16:00:41 -158.449113 0.002479 BFGS: 506 16:00:41 -158.449114 0.002450 BFGS: 507 16:00:41 -158.449114 0.001731 BFGS: 508 16:00:41 -158.449115 0.001336 BFGS: 509 16:00:41 -158.449115 0.001088 BFGS: 510 16:00:41 -158.449115 0.000413 BFGS: 511 16:00:41 -158.449115 0.000231 BFGS: 512 16:00:41 -158.449115 0.000124 BFGS: 513 16:00:42 -158.449115 0.000083 BFGS: 514 16:00:42 -158.449115 0.000056 BFGS: 515 16:00:42 -158.449115 0.000041 BFGS: 516 16:00:42 -158.449115 0.000019 BFGS: 517 16:00:42 -158.449115 0.000017 BFGS: 518 16:00:42 -158.449115 0.000011 BFGS: 519 16:00:42 -158.449115 0.000006 BFGS: 520 16:00:42 -158.449115 0.000004 BFGS: 521 16:00:42 -158.449115 0.000002 BFGS: 522 16:00:43 -158.449115 0.000001 BFGS: 523 16:00:43 -158.449115 0.000001 BFGS: 524 16:00:43 -158.449115 0.000000 BFGS: 525 16:00:43 -158.449115 0.000000 BFGS: 526 16:00:43 -158.449115 0.000000 BFGS: 527 16:00:43 -158.449115 0.000000 BFGS: 528 16:00:43 -158.449115 0.000000 BFGS: 529 16:00:43 -158.449115 0.000000 BFGS: 530 16:00:43 -158.449115 0.000000 BFGS: 531 16:00:44 -158.449115 0.000000 BFGS: 532 16:00:44 -158.449115 0.000000 BFGS: 533 16:00:44 -158.449115 0.000000 BFGS: 534 16:00:44 -158.449115 0.000000 BFGS: 535 16:00:44 -158.449115 0.000000 Minimization converged after 535 steps. Maximum force component: 8.730780360293898e-09 eV/Angstrom Maximum stress component: 2.2683454556812557e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.01566591 0.26278965 0.77270972] [0.73270088 0.92942226 0.58819917] [0.35525772 0.36697006 0.28845674] [0.21867179 0.55591899 0.57305213] [0.65328058 0.53706854 0.8517452 ] [0.02777156 0.1069483 0.39315848] [0.69960978 0.53858932 0.32582447] [0.52500961 0.08905153 0.76032083] [0.93856502 0.8010204 0.09978081] [0.53038179 0.17328546 0.09941128] [0.34489065 0.85957659 0.30027724] [0.28793083 0.75104623 0.91397234] [0.41538337 0.64008103 0.1974247 ] [0.93982475 0.28741802 0.5087962 ] [0.4934805 0.07954245 0.32137754] [0.46939402 0.35329313 0.82586456] [0.12332033 0.84385118 0.34417131] [0.7295609 0.82312687 0.83719063]] cellpar = Cell([[6.584659766632404, -1.8109920354461655, -0.5753996331761991], [1.9337347827294624, 3.6806116478225555, 3.159742527697573], [-3.17072902147034, -0.8132853859190469, 5.95689180381795]]) forces = [[ 4.38080404e-09 -2.18104009e-09 1.26512730e-09] [-1.63665808e-09 -1.82138764e-10 4.58379399e-09] [-4.01451514e-09 -3.78075290e-10 -3.74097051e-09] [-6.80741564e-09 -5.10812582e-09 -4.95949830e-09] [ 5.36384572e-09 -7.29556256e-09 -2.09560891e-09] [-7.65607459e-10 5.84684480e-09 -3.37964425e-09] [ 3.15046806e-09 2.17010815e-09 -3.76191967e-09] [ 8.73078036e-09 4.27452757e-09 4.51696153e-09] [ 4.38506581e-10 -9.92763537e-10 1.96173591e-09] [-6.51016461e-10 5.40529703e-10 -1.94276824e-09] [-6.39871022e-09 -3.16466970e-09 2.51068363e-09] [ 4.18343961e-09 1.21456225e-09 -3.97134199e-09] [-1.26925379e-09 -3.45866791e-10 7.67640104e-09] [ 1.18888427e-10 1.19658710e-09 -2.33563139e-09] [-4.61140702e-10 4.71250084e-09 2.63237572e-09] [ 4.45374337e-09 -9.20064792e-10 -6.81462235e-09] [-5.51660320e-09 3.43995610e-09 2.67000373e-09] [-3.29955327e-09 -2.82730898e-09 5.18491494e-09]] stress = [ 1.35598272e-10 9.01887193e-11 -2.26834546e-10 1.87656534e-10 1.72643347e-10 -5.86034753e-11] energy per atom = -8.802728608563433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0