element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 12:58:17 -465.624976 0.833022 BFGS: 1 12:58:17 -465.821940 0.512107 BFGS: 2 12:58:17 -466.038709 0.414724 BFGS: 3 12:58:17 -466.124172 0.465539 BFGS: 4 12:58:17 -466.549114 0.482446 BFGS: 5 12:58:17 -466.834975 0.427620 BFGS: 6 12:58:17 -467.039325 0.397433 BFGS: 7 12:58:17 -467.197558 0.363687 BFGS: 8 12:58:17 -467.314322 0.224703 BFGS: 9 12:58:18 -467.393960 0.194747 BFGS: 10 12:58:18 -467.428331 0.196625 BFGS: 11 12:58:18 -467.448618 0.171964 BFGS: 12 12:58:18 -467.470534 0.178718 BFGS: 13 12:58:18 -467.488341 0.183081 BFGS: 14 12:58:18 -467.501636 0.185987 BFGS: 15 12:58:18 -467.512843 0.189953 BFGS: 16 12:58:18 -467.525875 0.197639 BFGS: 17 12:58:18 -467.542032 0.210275 BFGS: 18 12:58:19 -467.558531 0.224258 BFGS: 19 12:58:19 -469.356040 0.788674 BFGS: 20 12:58:19 -467.562232 0.242772 BFGS: 21 12:58:19 -467.582703 0.231476 BFGS: 22 12:58:19 -467.589230 0.226860 BFGS: 23 12:58:19 -467.600063 0.221311 BFGS: 24 12:58:19 -469.399541 0.672326 BFGS: 25 12:58:19 -467.618777 0.218843 BFGS: 26 12:58:19 -469.423980 0.572258 BFGS: 27 12:58:19 -467.638473 0.276189 BFGS: 28 12:58:19 -469.445870 0.505291 BFGS: 29 12:58:19 -469.454929 0.474978 BFGS: 30 12:58:19 -469.465339 0.455256 BFGS: 31 12:58:20 -469.476856 0.441202 BFGS: 32 12:58:20 -469.488707 0.429891 BFGS: 33 12:58:20 -467.689088 0.407020 BFGS: 34 12:58:20 -467.701887 0.396181 BFGS: 35 12:58:20 -467.711248 0.391337 BFGS: 36 12:58:20 -467.719589 0.387859 BFGS: 37 12:58:21 -467.727526 0.385286 BFGS: 38 12:58:21 -467.735322 0.383539 BFGS: 39 12:58:21 -467.743091 0.382572 BFGS: 40 12:58:21 -467.750867 0.382318 BFGS: 41 12:58:21 -467.758637 0.382691 BFGS: 42 12:58:22 -467.766356 0.383602 BFGS: 43 12:58:22 -467.773967 0.384964 BFGS: 44 12:58:22 -467.781400 0.386700 BFGS: 45 12:58:22 -467.788583 0.388744 BFGS: 46 12:58:22 -467.795449 0.391039 BFGS: 47 12:58:23 -467.801939 0.393534 BFGS: 48 12:58:23 -467.808009 0.396185 BFGS: 49 12:58:23 -467.813639 0.398948 BFGS: 50 12:58:23 -467.818838 0.401777 BFGS: 51 12:58:24 -467.823647 0.404618 BFGS: 52 12:58:24 -467.828147 0.407407 BFGS: 53 12:58:24 -467.832452 0.410067 BFGS: 54 12:58:24 -467.836698 0.412509 BFGS: 55 12:58:25 -467.841024 0.414645 BFGS: 56 12:58:25 -467.845547 0.416393 BFGS: 57 12:58:25 -467.850347 0.417689 BFGS: 58 12:58:25 -467.855468 0.418489 BFGS: 59 12:58:25 -467.860916 0.418767 BFGS: 60 12:58:26 -467.866673 0.418509 BFGS: 61 12:58:26 -469.648207 0.398693 BFGS: 62 12:58:26 -469.654078 0.386418 BFGS: 63 12:58:26 -469.670138 0.376258 BFGS: 64 12:58:26 -469.672604 0.377857 BFGS: 65 12:58:26 -469.675869 0.386534 BFGS: 66 12:58:27 -469.677274 0.387759 BFGS: 67 12:58:27 -469.679485 0.381450 BFGS: 68 12:58:27 -469.681331 0.369246 BFGS: 69 12:58:27 -467.901270 0.462755 BFGS: 70 12:58:27 -467.903551 0.465188 BFGS: 71 12:58:27 -469.679936 0.345696 BFGS: 72 12:58:28 -469.682656 0.346054 BFGS: 73 12:58:28 -467.902392 0.475323 BFGS: 74 12:58:28 -469.683984 0.342341 BFGS: 75 12:58:28 -469.684638 0.339847 BFGS: 76 12:58:28 -467.875281 0.555804 BFGS: 77 12:58:28 -467.897112 0.501022 BFGS: 78 12:58:29 -469.668773 0.383876 BFGS: 79 12:58:29 -469.681931 0.349833 BFGS: 80 12:58:29 -467.885358 0.535536 BFGS: 81 12:58:29 -467.900570 0.491574 BFGS: 82 12:58:29 -469.671708 0.377829 BFGS: 83 12:58:29 -469.681822 0.350633 BFGS: 84 12:58:30 -467.890034 0.524090 BFGS: 85 12:58:30 -467.901849 0.487902 BFGS: 86 12:58:30 -469.672888 0.375511 BFGS: 87 12:58:30 -469.681879 0.351073 BFGS: 88 12:58:30 -467.892126 0.518545 BFGS: 89 12:58:30 -467.902544 0.485970 BFGS: 90 12:58:31 -469.673517 0.374332 BFGS: 91 12:58:31 -469.681971 0.351317 BFGS: 92 12:58:31 -467.893315 0.515329 BFGS: 93 12:58:31 -467.903017 0.484824 BFGS: 94 12:58:32 -469.673889 0.373624 BFGS: 95 12:58:32 -469.682059 0.351455 BFGS: 96 12:58:32 -467.894085 0.513297 BFGS: 97 12:58:32 -467.903390 0.484094 BFGS: 98 12:58:33 -469.674117 0.373151 BFGS: 99 12:58:33 -469.682131 0.351534 BFGS: 100 12:58:33 -467.894630 0.511950 BFGS: 101 12:58:33 -467.903715 0.483607 BFGS: 102 12:58:34 -469.674252 0.372820 BFGS: 103 12:58:34 -469.682184 0.351582 BFGS: 104 12:58:34 -467.895045 0.511025 BFGS: 105 12:58:34 -467.904016 0.483266 BFGS: 106 12:58:34 -469.674323 0.372586 BFGS: 107 12:58:35 -469.682218 0.351619 BFGS: 108 12:58:35 -467.895383 0.510369 BFGS: 109 12:58:35 -467.904308 0.483012 BFGS: 110 12:58:35 -469.674344 0.372425 BFGS: 111 12:58:35 -469.682232 0.351657 BFGS: 112 12:58:35 -467.895675 0.509886 BFGS: 113 12:58:36 -467.904600 0.482810 BFGS: 114 12:58:36 -469.674327 0.372325 BFGS: 115 12:58:36 -469.682227 0.351703 BFGS: 116 12:58:36 -467.895941 0.509514 BFGS: 117 12:58:36 -467.904897 0.482632 BFGS: 118 12:58:36 -469.674277 0.372277 BFGS: 119 12:58:36 -469.682204 0.351765 BFGS: 120 12:58:37 -467.896197 0.509210 BFGS: 121 12:58:37 -467.905202 0.482463 BFGS: 122 12:58:37 -469.674200 0.372275 BFGS: 123 12:58:37 -469.682163 0.351845 BFGS: 124 12:58:37 -467.896450 0.508947 BFGS: 125 12:58:38 -467.905519 0.482290 BFGS: 126 12:58:38 -469.674099 0.372314 BFGS: 127 12:58:38 -469.682103 0.351945 BFGS: 128 12:58:38 -467.896707 0.508704 BFGS: 129 12:58:38 -467.905850 0.482107 BFGS: 130 12:58:39 -469.673976 0.372391 BFGS: 131 12:58:39 -469.682027 0.352068 BFGS: 132 12:58:39 -467.896974 0.508467 BFGS: 133 12:58:39 -467.906194 0.481907 BFGS: 134 12:58:39 -469.673833 0.372502 BFGS: 135 12:58:40 -469.681934 0.352213 BFGS: 136 12:58:40 -467.897251 0.508227 BFGS: 137 12:58:40 -467.906554 0.481688 BFGS: 138 12:58:40 -469.673673 0.372645 BFGS: 139 12:58:40 -469.681825 0.352381 BFGS: 140 12:58:40 -467.897543 0.507978 BFGS: 141 12:58:41 -467.906929 0.481448 BFGS: 142 12:58:41 -469.673496 0.372817 BFGS: 143 12:58:41 -469.681700 0.352570 BFGS: 144 12:58:41 -467.897849 0.507715 BFGS: 145 12:58:41 -469.688963 0.332675 BFGS: 146 12:58:42 -467.903257 0.492894 BFGS: 147 12:58:42 -467.905512 0.486884 BFGS: 148 12:58:42 -469.675744 0.366358 BFGS: 149 12:58:42 -469.683353 0.347995 BFGS: 150 12:58:42 -467.896563 0.511056 BFGS: 151 12:58:43 -467.906368 0.484931 BFGS: 152 12:58:43 -469.675028 0.368545 BFGS: 153 12:58:43 -469.682798 0.349470 BFGS: 154 12:58:43 -467.897305 0.509907 BFGS: 155 12:58:43 -467.907165 0.483563 BFGS: 156 12:58:44 -469.674413 0.369881 BFGS: 157 12:58:44 -469.682307 0.350611 BFGS: 158 12:58:44 -467.898039 0.508685 BFGS: 159 12:58:44 -469.689370 0.331503 BFGS: 160 12:58:44 -467.903744 0.493842 BFGS: 161 12:58:45 -467.906095 0.487877 BFGS: 162 12:58:45 -469.676202 0.364487 BFGS: 163 12:58:45 -469.683606 0.346892 BFGS: 164 12:58:46 -467.897108 0.511098 BFGS: 165 12:58:46 -467.907256 0.485267 BFGS: 166 12:58:46 -469.675222 0.367263 BFGS: 167 12:58:46 -469.682812 0.348920 BFGS: 168 12:58:47 -467.898155 0.509359 BFGS: 169 12:58:47 -469.689663 0.330540 BFGS: 170 12:58:47 -467.904076 0.494575 BFGS: 171 12:58:47 -467.906490 0.488680 BFGS: 172 12:58:48 -469.676622 0.362848 BFGS: 173 12:58:48 -469.683812 0.345934 BFGS: 174 12:58:48 -467.897529 0.511062 BFGS: 175 12:58:48 -469.690348 0.328527 BFGS: 176 12:58:48 -467.903642 0.496471 BFGS: 177 12:58:49 -467.906098 0.490684 BFGS: 178 12:58:49 -469.677563 0.360147 BFGS: 179 12:58:49 -469.684460 0.343982 BFGS: 180 12:58:49 -467.897223 0.512177 BFGS: 181 12:58:49 -467.907799 0.486959 BFGS: 182 12:58:49 -469.676149 0.363963 BFGS: 183 12:58:50 -469.683275 0.346963 BFGS: 184 12:58:50 -467.898807 0.509436 BFGS: 185 12:58:50 -469.689790 0.329742 BFGS: 186 12:58:50 -467.905026 0.494836 BFGS: 187 12:58:50 -467.907522 0.489091 BFGS: 188 12:58:51 -469.677012 0.360772 BFGS: 189 12:58:51 -469.683844 0.344978 BFGS: 190 12:58:51 -467.898666 0.510079 BFGS: 191 12:58:51 -469.690123 0.328583 BFGS: 192 12:58:51 -467.905016 0.495771 BFGS: 193 12:58:52 -467.907538 0.490151 BFGS: 194 12:58:52 -469.677535 0.358936 BFGS: 195 12:58:52 -469.684150 0.343770 BFGS: 196 12:58:52 -467.898757 0.510399 BFGS: 197 12:58:52 -469.690264 0.327923 BFGS: 198 12:58:52 -467.905233 0.496216 BFGS: 199 12:58:52 -467.907785 0.490681 BFGS: 200 12:58:53 -469.677830 0.357659 BFGS: 201 12:58:53 -469.684270 0.343009 BFGS: 202 12:58:53 -467.899072 0.510292 BFGS: 203 12:58:53 -469.690250 0.327638 BFGS: 204 12:58:53 -467.905653 0.496244 BFGS: 205 12:58:53 -467.908229 0.490793 BFGS: 206 12:58:54 -469.677945 0.356777 BFGS: 207 12:58:54 -469.684238 0.342586 BFGS: 208 12:58:54 -467.899581 0.509831 BFGS: 209 12:58:54 -469.690108 0.327646 BFGS: 210 12:58:54 -467.906247 0.495941 BFGS: 211 12:58:55 -469.691466 0.323682 BFGS: 212 12:58:55 -467.907822 0.493071 BFGS: 213 12:58:55 -467.908442 0.491926 BFGS: 214 12:58:55 -469.679516 0.351160 BFGS: 215 12:58:55 -469.684856 0.339806 BFGS: 216 12:58:55 -467.900473 0.507547 BFGS: 217 12:58:56 -469.689939 0.327369 BFGS: 218 12:58:56 -467.907342 0.494847 BFGS: 219 12:58:56 -469.691125 0.323986 BFGS: 220 12:58:56 -469.691810 0.322081 BFGS: 221 12:58:56 -467.888244 0.535732 BFGS: 222 12:58:56 -467.901149 0.508648 BFGS: 223 12:58:57 -469.683640 0.342744 BFGS: 224 12:58:57 -469.689494 0.328319 BFGS: 225 12:58:57 -467.892310 0.527184 BFGS: 226 12:58:57 -467.904690 0.501752 BFGS: 227 12:58:57 -469.681287 0.347936 BFGS: 228 12:58:58 -469.687344 0.333543 BFGS: 229 12:58:58 -467.895777 0.520820 BFGS: 230 12:58:58 -467.907832 0.495916 BFGS: 231 12:58:58 -469.679053 0.352881 BFGS: 232 12:58:59 -469.685342 0.338238 BFGS: 233 12:58:59 -467.898866 0.515397 BFGS: 234 12:58:59 -469.691214 0.323234 BFGS: 235 12:58:59 -467.906077 0.500765 BFGS: 236 12:58:59 -469.692563 0.319296 BFGS: 237 12:58:59 -467.907766 0.497782 BFGS: 238 12:59:00 -467.908422 0.496616 BFGS: 239 12:59:00 -469.680364 0.346735 BFGS: 240 12:59:00 -469.685726 0.335533 BFGS: 241 12:59:00 -467.900236 0.511993 BFGS: 242 12:59:00 -469.690838 0.323268 BFGS: 243 12:59:01 -467.907478 0.499166 BFGS: 244 12:59:01 -469.692024 0.319916 BFGS: 245 12:59:01 -469.692717 0.318002 BFGS: 246 12:59:01 -467.887579 0.540345 BFGS: 247 12:59:01 -467.901159 0.512840 BFGS: 248 12:59:02 -469.684329 0.339025 BFGS: 249 12:59:02 -469.690172 0.324695 BFGS: 250 12:59:02 -467.892117 0.531168 BFGS: 251 12:59:02 -467.905109 0.505382 BFGS: 252 12:59:02 -469.681758 0.344630 BFGS: 253 12:59:03 -469.687807 0.330349 BFGS: 254 12:59:03 -467.895993 0.524256 BFGS: 255 12:59:03 -467.908614 0.499038 BFGS: 256 12:59:03 -469.679314 0.349986 BFGS: 257 12:59:04 -469.685598 0.335452 BFGS: 258 12:59:04 -467.899445 0.518345 BFGS: 259 12:59:04 -469.691454 0.320570 BFGS: 260 12:59:04 -467.907036 0.503442 BFGS: 261 12:59:04 -469.692789 0.316658 BFGS: 262 12:59:05 -467.908802 0.500421 BFGS: 263 12:59:05 -469.693130 0.315440 BFGS: 264 12:59:05 -469.693321 0.314792 BFGS: 265 12:59:05 -467.890589 0.549336 BFGS: 266 12:59:05 -467.902237 0.518795 BFGS: 267 12:59:06 -469.683975 0.342010 BFGS: 268 12:59:06 -469.691103 0.321887 BFGS: 269 12:59:06 -467.893718 0.540436 BFGS: 270 12:59:06 -467.904975 0.511858 BFGS: 271 12:59:06 -469.681519 0.347561 BFGS: 272 12:59:07 -469.689162 0.327208 BFGS: 273 12:59:07 -467.896344 0.534312 BFGS: 274 12:59:07 -467.907310 0.506400 BFGS: 275 12:59:07 -469.679378 0.352513 BFGS: 276 12:59:07 -469.687460 0.331663 BFGS: 277 12:59:07 -467.898559 0.529506 BFGS: 278 12:59:07 -469.693732 0.312999 BFGS: 279 12:59:08 -467.905116 0.513273 BFGS: 280 12:59:08 -467.907593 0.507110 BFGS: 281 12:59:08 -469.678285 0.353413 BFGS: 282 12:59:08 -469.686845 0.332432 BFGS: 283 12:59:08 -467.898162 0.530487 BFGS: 284 12:59:08 -469.693470 0.313233 BFGS: 285 12:59:09 -467.905374 0.513452 BFGS: 286 12:59:09 -467.908069 0.506969 BFGS: 287 12:59:09 -469.676981 0.355621 BFGS: 288 12:59:09 -469.686070 0.333815 BFGS: 289 12:59:09 -467.897937 0.531342 BFGS: 290 12:59:09 -469.693086 0.313808 BFGS: 291 12:59:10 -467.905791 0.513302 BFGS: 292 12:59:10 -467.908702 0.506464 BFGS: 293 12:59:10 -469.676206 0.356657 BFGS: 294 12:59:10 -469.685462 0.334713 BFGS: 295 12:59:10 -467.897429 0.532885 BFGS: 296 12:59:11 -469.692847 0.313909 BFGS: 297 12:59:11 -467.905993 0.513694 BFGS: 298 12:59:11 -467.909134 0.506477 BFGS: 299 12:59:11 -469.676395 0.355437 BFGS: 300 12:59:11 -469.685340 0.334282 BFGS: 301 12:59:12 -467.897363 0.533489 BFGS: 302 12:59:12 -469.692725 0.313613 BFGS: 303 12:59:12 -467.906246 0.513986 BFGS: 304 12:59:12 -469.694263 0.308409 BFGS: 305 12:59:13 -467.908213 0.510009 BFGS: 306 12:59:13 -467.908980 0.508407 BFGS: 307 12:59:13 -469.677951 0.348914 BFGS: 308 12:59:14 -469.685849 0.331080 BFGS: 309 12:59:14 -467.897969 0.531528 BFGS: 310 12:59:14 -469.692615 0.312873 BFGS: 311 12:59:14 -467.906790 0.513600 BFGS: 312 12:59:15 -469.694055 0.308161 BFGS: 313 12:59:15 -467.908760 0.509925 BFGS: 314 12:59:15 -469.694399 0.306744 BFGS: 315 12:59:15 -469.694600 0.305982 BFGS: 316 12:59:16 -467.890769 0.556763 BFGS: 317 12:59:16 -467.902816 0.525992 BFGS: 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-469.692290 0.298824 BFGS: 7442 13:19:36 -469.695162 0.293492 BFGS: 7443 13:19:36 -467.886505 0.550615 BFGS: 7444 13:19:36 -467.901522 0.532310 BFGS: 7445 13:19:36 -469.686854 0.308635 BFGS: 7446 13:19:36 -469.691601 0.300072 BFGS: 7447 13:19:37 -467.893123 0.542581 BFGS: 7448 13:19:37 -467.907709 0.524522 BFGS: 7449 13:19:37 -469.683238 0.314955 BFGS: 7450 13:19:37 -469.688176 0.306243 BFGS: 7451 13:19:37 -467.899251 0.535046 BFGS: 7452 13:19:38 -469.692845 0.297802 BFGS: 7453 13:19:38 -467.908419 0.523614 BFGS: 7454 13:19:38 -469.693882 0.295868 BFGS: 7455 13:19:38 -469.694538 0.294638 BFGS: 7456 13:19:38 -467.887539 0.549618 BFGS: 7457 13:19:38 -467.902576 0.531084 BFGS: 7458 13:19:39 -469.686172 0.309955 BFGS: 7459 13:19:39 -469.690981 0.301237 BFGS: 7460 13:19:39 -467.894132 0.541515 BFGS: 7461 13:19:39 -467.908723 0.523266 BFGS: 7462 13:19:39 -469.682575 0.316246 BFGS: 7463 13:19:39 -469.687570 0.307395 BFGS: 7464 13:19:39 -467.900219 0.533959 BFGS: 7465 13:19:40 -469.692289 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-467.901539 0.532251 BFGS: 7661 13:20:06 -469.686848 0.308616 BFGS: 7662 13:20:06 -469.691594 0.300079 BFGS: 7663 13:20:07 -467.893143 0.542493 BFGS: 7664 13:20:07 -467.907723 0.524486 BFGS: 7665 13:20:07 -469.683232 0.314919 BFGS: 7666 13:20:07 -469.688170 0.306232 BFGS: 7667 13:20:07 -467.899268 0.534982 BFGS: 7668 13:20:08 -469.692838 0.297815 BFGS: 7669 13:20:08 -467.908433 0.523581 BFGS: 7670 13:20:08 -469.693875 0.295888 BFGS: 7671 13:20:08 -469.694530 0.294662 BFGS: 7672 13:20:08 -467.887567 0.549494 BFGS: 7673 13:20:08 -467.902594 0.531025 BFGS: 7674 13:20:09 -469.686168 0.309928 BFGS: 7675 13:20:09 -469.690975 0.301239 BFGS: 7676 13:20:09 -467.894153 0.541425 BFGS: 7677 13:20:09 -467.908737 0.523232 BFGS: 7678 13:20:09 -469.682571 0.316203 BFGS: 7679 13:20:09 -469.687564 0.307378 BFGS: 7680 13:20:10 -467.900237 0.533895 BFGS: 7681 13:20:10 -469.692283 0.298835 BFGS: 7682 13:20:10 -469.695154 0.293522 BFGS: 7683 13:20:10 -467.886533 0.550486 BFGS: 7684 13:20:10 -467.901541 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-469.686846 0.308610 BFGS: 7734 13:20:17 -469.691592 0.300081 BFGS: 7735 13:20:17 -467.893149 0.542466 BFGS: 7736 13:20:17 -467.907727 0.524475 BFGS: 7737 13:20:17 -469.683231 0.314909 BFGS: 7738 13:20:18 -469.688168 0.306229 BFGS: 7739 13:20:18 -467.899273 0.534962 BFGS: 7740 13:20:18 -469.692835 0.297819 BFGS: 7741 13:20:18 -467.908437 0.523570 BFGS: 7742 13:20:18 -469.693873 0.295894 BFGS: 7743 13:20:18 -469.694528 0.294670 BFGS: 7744 13:20:18 -467.887576 0.549456 BFGS: 7745 13:20:19 -467.902599 0.531007 BFGS: 7746 13:20:19 -469.686166 0.309920 BFGS: 7747 13:20:19 -469.690973 0.301239 BFGS: 7748 13:20:19 -467.894160 0.541397 BFGS: 7749 13:20:19 -467.908741 0.523222 BFGS: 7750 13:20:19 -469.682570 0.316190 BFGS: 7751 13:20:19 -469.687562 0.307373 BFGS: 7752 13:20:20 -467.900242 0.533876 BFGS: 7753 13:20:20 -469.692280 0.298838 BFGS: 7754 13:20:20 -469.695152 0.293530 BFGS: 7755 13:20:20 -467.886540 0.550450 BFGS: 7756 13:20:20 -467.901546 0.532226 BFGS: 7757 13:20:20 -469.686846 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-469.691590 0.300084 BFGS: 7807 13:20:30 -467.893155 0.542440 BFGS: 7808 13:20:30 -467.907732 0.524464 BFGS: 7809 13:20:30 -469.683229 0.314899 BFGS: 7810 13:20:30 -469.688166 0.306226 BFGS: 7811 13:20:30 -467.899278 0.534943 BFGS: 7812 13:20:31 -469.692833 0.297823 BFGS: 7813 13:20:31 -467.908441 0.523560 BFGS: 7814 13:20:31 -469.693870 0.295900 BFGS: 7815 13:20:31 -469.694526 0.294677 BFGS: 7816 13:20:31 -467.887585 0.549419 BFGS: 7817 13:20:31 -467.902605 0.530990 BFGS: 7818 13:20:32 -469.686165 0.309912 BFGS: 7819 13:20:32 -469.690971 0.301240 BFGS: 7820 13:20:32 -467.894166 0.541371 BFGS: 7821 13:20:32 -467.908745 0.523212 BFGS: 7822 13:20:32 -469.682568 0.316177 BFGS: 7823 13:20:32 -469.687561 0.307369 BFGS: 7824 13:20:32 -467.900247 0.533857 BFGS: 7825 13:20:33 -469.692278 0.298841 BFGS: 7826 13:20:33 -469.695149 0.293538 BFGS: 7827 13:20:33 -467.886548 0.550416 BFGS: 7828 13:20:33 -467.901551 0.532209 BFGS: 7829 13:20:33 -469.686844 0.308603 BFGS: 7830 13:20:33 -469.691589 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-469.693854 0.295943 BFGS: 8391 13:22:03 -469.694509 0.294728 BFGS: 8392 13:22:04 -467.887645 0.549171 BFGS: 8393 13:22:04 -467.902643 0.530870 BFGS: 8394 13:22:04 -469.686154 0.309863 BFGS: 8395 13:22:04 -469.690957 0.301247 BFGS: 8396 13:22:04 -467.894212 0.541191 BFGS: 8397 13:22:04 -467.908776 0.523143 BFGS: 8398 13:22:04 -469.682557 0.316100 BFGS: 8399 13:22:04 -469.687547 0.307342 BFGS: 8400 13:22:04 -467.900285 0.533729 BFGS: 8401 13:22:04 -469.692263 0.298865 BFGS: 8402 13:22:04 -469.695133 0.293594 BFGS: 8403 13:22:05 -467.886600 0.550189 BFGS: 8404 13:22:05 -467.901587 0.532092 BFGS: 8405 13:22:05 -469.686830 0.308573 BFGS: 8406 13:22:05 -469.691574 0.300102 BFGS: 8407 13:22:05 -467.893200 0.542261 BFGS: 8408 13:22:05 -467.907764 0.524387 BFGS: 8409 13:22:05 -469.683215 0.314836 BFGS: 8410 13:22:05 -469.688151 0.306210 BFGS: 8411 13:22:05 -467.899316 0.534811 BFGS: 8412 13:22:06 -469.692817 0.297855 BFGS: 8413 13:22:06 -467.908473 0.523489 BFGS: 8414 13:22:06 -469.693854 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-469.694507 0.294733 BFGS: 8464 13:22:14 -467.887652 0.549144 BFGS: 8465 13:22:14 -467.902648 0.530857 BFGS: 8466 13:22:14 -469.686153 0.309858 BFGS: 8467 13:22:14 -469.690955 0.301248 BFGS: 8468 13:22:15 -467.894218 0.541172 BFGS: 8469 13:22:15 -467.908780 0.523136 BFGS: 8470 13:22:15 -469.682556 0.316092 BFGS: 8471 13:22:15 -469.687546 0.307339 BFGS: 8472 13:22:15 -467.900289 0.533715 BFGS: 8473 13:22:15 -469.692261 0.298867 BFGS: 8474 13:22:15 -469.695131 0.293600 BFGS: 8475 13:22:15 -467.886605 0.550166 BFGS: 8476 13:22:16 -467.901591 0.532080 BFGS: 8477 13:22:16 -469.686829 0.308571 BFGS: 8478 13:22:16 -469.691572 0.300104 BFGS: 8479 13:22:16 -467.893204 0.542243 BFGS: 8480 13:22:16 -467.907767 0.524379 BFGS: 8481 13:22:16 -469.683213 0.314831 BFGS: 8482 13:22:16 -469.688149 0.306209 BFGS: 8483 13:22:17 -467.899320 0.534798 BFGS: 8484 13:22:17 -469.692815 0.297858 BFGS: 8485 13:22:17 -467.908476 0.523482 BFGS: 8486 13:22:17 -469.693852 0.295949 BFGS: 8487 13:22:17 -469.694507 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-467.887658 0.549119 BFGS: 8537 13:22:24 -467.902652 0.530845 BFGS: 8538 13:22:24 -469.686152 0.309854 BFGS: 8539 13:22:25 -469.690954 0.301250 BFGS: 8540 13:22:25 -467.894222 0.541154 BFGS: 8541 13:22:25 -467.908783 0.523128 BFGS: 8542 13:22:25 -469.682555 0.316085 BFGS: 8543 13:22:25 -469.687544 0.307337 BFGS: 8544 13:22:25 -467.900293 0.533702 BFGS: 8545 13:22:25 -469.692260 0.298870 BFGS: 8546 13:22:25 -469.695129 0.293606 BFGS: 8547 13:22:25 -467.886611 0.550143 BFGS: 8548 13:22:25 -467.901595 0.532068 BFGS: 8549 13:22:26 -469.686827 0.308568 BFGS: 8550 13:22:26 -469.691570 0.300107 BFGS: 8551 13:22:26 -467.893209 0.542226 BFGS: 8552 13:22:26 -467.907771 0.524372 BFGS: 8553 13:22:26 -469.683211 0.314826 BFGS: 8554 13:22:26 -469.688147 0.306208 BFGS: 8555 13:22:26 -467.899324 0.534786 BFGS: 8556 13:22:26 -469.692813 0.297861 BFGS: 8557 13:22:27 -467.908479 0.523475 BFGS: 8558 13:22:27 -469.693850 0.295954 BFGS: 8559 13:22:27 -469.694505 0.294740 BFGS: 8560 13:22:27 -467.887660 0.549111 BFGS: 8561 13:22:27 -467.902653 0.530841 BFGS: 8562 13:22:27 -469.686151 0.309852 BFGS: 8563 13:22:27 -469.690953 0.301250 BFGS: 8564 13:22:27 -467.894224 0.541148 BFGS: 8565 13:22:27 -467.908784 0.523126 BFGS: 8566 13:22:28 -469.682554 0.316083 BFGS: 8567 13:22:28 -469.687544 0.307337 BFGS: 8568 13:22:28 -467.900294 0.533698 BFGS: 8569 13:22:28 -469.692259 0.298871 BFGS: 8570 13:22:28 -469.695128 0.293608 BFGS: 8571 13:22:28 -467.886612 0.550136 BFGS: 8572 13:22:28 -467.901596 0.532064 BFGS: 8573 13:22:28 -469.686826 0.308568 BFGS: 8574 13:22:28 -469.691570 0.300107 BFGS: 8575 13:22:28 -467.893210 0.542220 BFGS: 8576 13:22:28 -467.907772 0.524369 BFGS: 8577 13:22:29 -469.683211 0.314824 BFGS: 8578 13:22:29 -469.688147 0.306208 BFGS: 8579 13:22:29 -467.899325 0.534782 BFGS: 8580 13:22:29 -469.692812 0.297862 BFGS: 8581 13:22:29 -467.908480 0.523473 BFGS: 8582 13:22:29 -469.693849 0.295955 BFGS: 8583 13:22:29 -469.694504 0.294742 BFGS: 8584 13:22:29 -467.887662 0.549103 BFGS: 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-467.902656 0.530833 BFGS: 8610 13:22:33 -469.686151 0.309849 BFGS: 8611 13:22:33 -469.690952 0.301251 BFGS: 8612 13:22:33 -467.894227 0.541137 BFGS: 8613 13:22:33 -467.908786 0.523121 BFGS: 8614 13:22:33 -469.682553 0.316079 BFGS: 8615 13:22:33 -469.687543 0.307335 BFGS: 8616 13:22:33 -467.900297 0.533690 BFGS: 8617 13:22:34 -469.692258 0.298873 BFGS: 8618 13:22:34 -469.695127 0.293612 BFGS: 8619 13:22:34 -467.886616 0.550121 BFGS: 8620 13:22:34 -467.901599 0.532056 BFGS: 8621 13:22:34 -469.686825 0.308566 BFGS: 8622 13:22:34 -469.691568 0.300109 BFGS: 8623 13:22:34 -467.893213 0.542209 BFGS: 8624 13:22:34 -467.907774 0.524364 BFGS: 8625 13:22:35 -469.683210 0.314821 BFGS: 8626 13:22:35 -469.688146 0.306207 BFGS: 8627 13:22:35 -467.899328 0.534774 BFGS: 8628 13:22:35 -469.692811 0.297865 BFGS: 8629 13:22:35 -467.908483 0.523468 BFGS: 8630 13:22:35 -469.693848 0.295958 BFGS: 8631 13:22:36 -469.694503 0.294745 BFGS: 8632 13:22:36 -467.887666 0.549087 BFGS: 8633 13:22:36 -467.902657 0.530829 BFGS: 8634 13:22:36 -469.686150 0.309848 BFGS: 8635 13:22:37 -469.690952 0.301251 BFGS: 8636 13:22:37 -467.894229 0.541131 BFGS: 8637 13:22:37 -467.908787 0.523119 BFGS: 8638 13:22:37 -469.682553 0.316077 BFGS: 8639 13:22:37 -469.687542 0.307335 BFGS: 8640 13:22:37 -467.900298 0.533686 BFGS: 8641 13:22:38 -469.692257 0.298874 BFGS: 8642 13:22:38 -469.695126 0.293614 BFGS: 8643 13:22:38 -467.886618 0.550114 BFGS: 8644 13:22:38 -467.901600 0.532053 BFGS: 8645 13:22:38 -469.686825 0.308565 BFGS: 8646 13:22:39 -469.691568 0.300110 BFGS: 8647 13:22:39 -467.893214 0.542204 BFGS: 8648 13:22:39 -467.907775 0.524362 BFGS: 8649 13:22:39 -469.683209 0.314820 BFGS: 8650 13:22:40 -469.688145 0.306207 BFGS: 8651 13:22:40 -467.899329 0.534770 BFGS: 8652 13:22:40 -469.692811 0.297866 BFGS: 8653 13:22:40 -467.908484 0.523466 BFGS: 8654 13:22:41 -469.693848 0.295960 BFGS: 8655 13:22:41 -469.694503 0.294747 BFGS: 8656 13:22:41 -467.887668 0.549079 BFGS: 8657 13:22:41 -467.902658 0.530826 BFGS: 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-469.686149 0.309846 BFGS: 8683 13:22:48 -469.690951 0.301252 BFGS: 8684 13:22:48 -467.894232 0.541120 BFGS: 8685 13:22:49 -467.908789 0.523115 BFGS: 8686 13:22:50 -469.682552 0.316072 BFGS: 8687 13:22:50 -469.687541 0.307333 BFGS: 8688 13:22:50 -467.900301 0.533678 BFGS: 8689 13:22:51 -469.692256 0.298875 BFGS: 8690 13:22:51 -469.695125 0.293617 BFGS: 8691 13:22:51 -467.886621 0.550100 BFGS: 8692 13:22:51 -467.901602 0.532045 BFGS: 8693 13:22:51 -469.686824 0.308564 BFGS: 8694 13:22:52 -469.691567 0.300111 BFGS: 8695 13:22:52 -467.893217 0.542194 BFGS: 8696 13:22:52 -467.907777 0.524357 BFGS: 8697 13:22:52 -469.683208 0.314817 BFGS: 8698 13:22:53 -469.688144 0.306207 BFGS: 8699 13:22:53 -467.899331 0.534762 BFGS: 8700 13:22:53 -469.692810 0.297868 BFGS: 8701 13:22:54 -467.908486 0.523461 BFGS: 8702 13:22:54 -469.693847 0.295962 BFGS: 8703 13:22:54 -469.694501 0.294750 BFGS: 8704 13:22:55 -467.887672 0.549064 BFGS: 8705 13:22:55 -467.902661 0.530818 BFGS: 8706 13:22:55 -469.686149 0.309844 BFGS: 8707 13:22:56 -469.690950 0.301252 BFGS: 8708 13:22:56 -467.894233 0.541114 BFGS: 8709 13:22:56 -467.908790 0.523112 BFGS: 8710 13:22:56 -469.682551 0.316070 BFGS: 8711 13:22:57 -469.687541 0.307333 BFGS: 8712 13:22:57 -467.900302 0.533674 BFGS: 8713 13:22:57 -469.692256 0.298876 BFGS: 8714 13:22:57 -469.695125 0.293619 BFGS: 8715 13:22:58 -467.886623 0.550094 BFGS: 8716 13:22:58 -467.901604 0.532042 BFGS: 8717 13:22:58 -469.686823 0.308564 BFGS: 8718 13:22:59 -469.691566 0.300112 BFGS: 8719 13:22:59 -467.893219 0.542189 BFGS: 8720 13:22:59 -467.907778 0.524355 BFGS: 8721 13:23:00 -469.683208 0.314816 BFGS: 8722 13:23:00 -469.688144 0.306207 BFGS: 8723 13:23:00 -467.899333 0.534759 BFGS: 8724 13:23:01 -469.692809 0.297869 BFGS: 8725 13:23:01 -467.908487 0.523459 BFGS: 8726 13:23:01 -469.693846 0.295964 BFGS: 8727 13:23:01 -469.694501 0.294752 BFGS: 8728 13:23:01 -467.887674 0.549057 BFGS: 8729 13:23:01 -467.902662 0.530814 BFGS: 8730 13:23:02 -469.686149 0.309843 BFGS: 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-469.690949 0.301253 BFGS: 8756 13:23:05 -467.894236 0.541104 BFGS: 8757 13:23:05 -467.908793 0.523108 BFGS: 8758 13:23:06 -469.682551 0.316067 BFGS: 8759 13:23:06 -469.687540 0.307332 BFGS: 8760 13:23:06 -467.900305 0.533666 BFGS: 8761 13:23:06 -469.692255 0.298878 BFGS: 8762 13:23:06 -469.695124 0.293623 BFGS: 8763 13:23:06 -467.886626 0.550080 BFGS: 8764 13:23:06 -467.901606 0.532035 BFGS: 8765 13:23:06 -469.686822 0.308562 BFGS: 8766 13:23:06 -469.691565 0.300113 BFGS: 8767 13:23:07 -467.893221 0.542179 BFGS: 8768 13:23:07 -467.907780 0.524350 BFGS: 8769 13:23:07 -469.683207 0.314813 BFGS: 8770 13:23:07 -469.688143 0.306206 BFGS: 8771 13:23:07 -467.899335 0.534751 BFGS: 8772 13:23:07 -469.692808 0.297871 BFGS: 8773 13:23:07 -467.908489 0.523455 BFGS: 8774 13:23:07 -469.693845 0.295967 BFGS: 8775 13:23:07 -469.694500 0.294755 BFGS: 8776 13:23:07 -467.887678 0.549042 BFGS: 8777 13:23:08 -467.902665 0.530807 BFGS: 8778 13:23:08 -469.686148 0.309841 BFGS: 8779 13:23:08 -469.690949 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-467.894241 0.541088 BFGS: 8829 13:23:16 -467.908796 0.523102 BFGS: 8830 13:23:16 -469.682549 0.316061 BFGS: 8831 13:23:17 -469.687539 0.307330 BFGS: 8832 13:23:17 -467.900308 0.533655 BFGS: 8833 13:23:17 -469.692253 0.298880 BFGS: 8834 13:23:17 -469.695122 0.293628 BFGS: 8835 13:23:17 -467.886631 0.550061 BFGS: 8836 13:23:18 -467.901609 0.532025 BFGS: 8837 13:23:18 -469.686821 0.308561 BFGS: 8838 13:23:18 -469.691564 0.300115 BFGS: 8839 13:23:18 -467.893225 0.542164 BFGS: 8840 13:23:18 -467.907783 0.524344 BFGS: 8841 13:23:18 -469.683205 0.314809 BFGS: 8842 13:23:19 -469.688141 0.306206 BFGS: 8843 13:23:19 -467.899338 0.534741 BFGS: 8844 13:23:19 -469.692806 0.297874 BFGS: 8845 13:23:19 -467.908492 0.523449 BFGS: 8846 13:23:19 -469.693843 0.295971 BFGS: 8847 13:23:20 -469.694498 0.294760 BFGS: 8848 13:23:20 -467.887684 0.549021 BFGS: 8849 13:23:20 -467.902669 0.530797 BFGS: 8850 13:23:20 -469.686147 0.309837 BFGS: 8851 13:23:20 -469.690947 0.301255 BFGS: 8852 13:23:20 -467.894242 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-467.908799 0.523096 BFGS: 8902 13:23:28 -469.682548 0.316056 BFGS: 8903 13:23:28 -469.687537 0.307329 BFGS: 8904 13:23:28 -467.900312 0.533645 BFGS: 8905 13:23:28 -469.692251 0.298883 BFGS: 8906 13:23:28 -469.695120 0.293633 BFGS: 8907 13:23:28 -467.886636 0.550042 BFGS: 8908 13:23:29 -467.901613 0.532015 BFGS: 8909 13:23:29 -469.686819 0.308559 BFGS: 8910 13:23:29 -469.691562 0.300117 BFGS: 8911 13:23:29 -467.893229 0.542150 BFGS: 8912 13:23:29 -467.907786 0.524337 BFGS: 8913 13:23:30 -469.683203 0.314806 BFGS: 8914 13:23:30 -469.688139 0.306206 BFGS: 8915 13:23:30 -467.899342 0.534730 BFGS: 8916 13:23:31 -469.692805 0.297877 BFGS: 8917 13:23:31 -467.908495 0.523443 BFGS: 8918 13:23:31 -469.693842 0.295975 BFGS: 8919 13:23:32 -469.694497 0.294764 BFGS: 8920 13:23:32 -467.887690 0.549000 BFGS: 8921 13:23:32 -467.902672 0.530787 BFGS: 8922 13:23:33 -469.686145 0.309834 BFGS: 8923 13:23:33 -469.690946 0.301256 BFGS: 8924 13:23:33 -467.894247 0.541068 BFGS: 8925 13:23:33 -467.908800 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-469.687534 0.307327 BFGS: 9048 13:23:56 -467.900318 0.533624 BFGS: 9049 13:23:56 -469.692248 0.298888 BFGS: 9050 13:23:56 -469.695117 0.293642 BFGS: 9051 13:23:56 -467.886645 0.550007 BFGS: 9052 13:23:56 -467.901619 0.531996 BFGS: 9053 13:23:57 -469.686816 0.308557 BFGS: 9054 13:23:57 -469.691559 0.300122 BFGS: 9055 13:23:57 -467.893236 0.542124 BFGS: 9056 13:23:57 -467.907792 0.524325 BFGS: 9057 13:23:57 -469.683200 0.314800 BFGS: 9058 13:23:57 -469.688136 0.306205 BFGS: 9059 13:23:58 -467.899348 0.534711 BFGS: 9060 13:23:58 -469.692802 0.297883 BFGS: 9061 13:23:58 -467.908500 0.523432 BFGS: 9062 13:23:58 -469.693839 0.295982 BFGS: 9063 13:23:59 -469.694493 0.294773 BFGS: 9064 13:23:59 -467.887700 0.548961 BFGS: 9065 13:23:59 -467.902679 0.530767 BFGS: 9066 13:24:00 -469.686143 0.309828 BFGS: 9067 13:24:00 -469.690943 0.301258 BFGS: 9068 13:24:00 -467.894255 0.541040 BFGS: 9069 13:24:00 -467.908805 0.523082 BFGS: 9070 13:24:00 -469.682545 0.316045 BFGS: 9071 13:24:01 -469.687534 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-467.901635 0.531955 BFGS: 9413 13:25:01 -469.686809 0.308553 BFGS: 9414 13:25:02 -469.691552 0.300132 BFGS: 9415 13:25:02 -467.893253 0.542067 BFGS: 9416 13:25:02 -467.907806 0.524298 BFGS: 9417 13:25:02 -469.683193 0.314789 BFGS: 9418 13:25:02 -469.688129 0.306207 BFGS: 9419 13:25:02 -467.899363 0.534669 BFGS: 9420 13:25:03 -469.692794 0.297896 BFGS: 9421 13:25:03 -467.908514 0.523406 BFGS: 9422 13:25:03 -469.693831 0.296000 BFGS: 9423 13:25:03 -469.694486 0.294793 BFGS: 9424 13:25:03 -467.887725 0.548875 BFGS: 9425 13:25:03 -467.902696 0.530724 BFGS: 9426 13:25:04 -469.686138 0.309817 BFGS: 9427 13:25:04 -469.690936 0.301265 BFGS: 9428 13:25:04 -467.894273 0.540978 BFGS: 9429 13:25:04 -467.908819 0.523056 BFGS: 9430 13:25:04 -469.682539 0.316027 BFGS: 9431 13:25:04 -469.687527 0.307323 BFGS: 9432 13:25:04 -467.900335 0.533577 BFGS: 9433 13:25:05 -469.692241 0.298900 BFGS: 9434 13:25:05 -469.695109 0.293665 BFGS: 9435 13:25:05 -467.886666 0.549927 BFGS: 9436 13:25:05 -467.901636 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-469.686808 0.308553 BFGS: 9486 13:25:15 -469.691550 0.300134 BFGS: 9487 13:25:15 -467.893256 0.542057 BFGS: 9488 13:25:15 -467.907808 0.524293 BFGS: 9489 13:25:15 -469.683191 0.314787 BFGS: 9490 13:25:15 -469.688128 0.306207 BFGS: 9491 13:25:16 -467.899366 0.534661 BFGS: 9492 13:25:16 -469.692793 0.297899 BFGS: 9493 13:25:16 -467.908516 0.523401 BFGS: 9494 13:25:16 -469.693830 0.296003 BFGS: 9495 13:25:16 -469.694485 0.294797 BFGS: 9496 13:25:17 -467.887729 0.548859 BFGS: 9497 13:25:17 -467.902699 0.530716 BFGS: 9498 13:25:17 -469.686136 0.309815 BFGS: 9499 13:25:17 -469.690935 0.301266 BFGS: 9500 13:25:17 -467.894277 0.540967 BFGS: 9501 13:25:17 -467.908821 0.523051 BFGS: 9502 13:25:18 -469.682537 0.316024 BFGS: 9503 13:25:18 -469.687526 0.307323 BFGS: 9504 13:25:18 -467.900338 0.533569 BFGS: 9505 13:25:18 -469.692240 0.298902 BFGS: 9506 13:25:18 -469.695108 0.293669 BFGS: 9507 13:25:19 -467.886670 0.549913 BFGS: 9508 13:25:19 -467.901638 0.531945 BFGS: 9509 13:25:19 -469.686808 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-469.691549 0.300136 BFGS: 9559 13:25:28 -467.893259 0.542047 BFGS: 9560 13:25:28 -467.907811 0.524288 BFGS: 9561 13:25:28 -469.683190 0.314786 BFGS: 9562 13:25:28 -469.688126 0.306208 BFGS: 9563 13:25:28 -467.899368 0.534654 BFGS: 9564 13:25:28 -469.692791 0.297901 BFGS: 9565 13:25:28 -467.908518 0.523397 BFGS: 9566 13:25:29 -469.693829 0.296006 BFGS: 9567 13:25:29 -469.694483 0.294800 BFGS: 9568 13:25:29 -467.887734 0.548844 BFGS: 9569 13:25:29 -467.902702 0.530709 BFGS: 9570 13:25:29 -469.686135 0.309814 BFGS: 9571 13:25:30 -469.690934 0.301267 BFGS: 9572 13:25:30 -467.894280 0.540957 BFGS: 9573 13:25:30 -467.908824 0.523046 BFGS: 9574 13:25:30 -469.682536 0.316021 BFGS: 9575 13:25:30 -469.687525 0.307322 BFGS: 9576 13:25:30 -467.900341 0.533561 BFGS: 9577 13:25:31 -469.692238 0.298904 BFGS: 9578 13:25:31 -469.695107 0.293673 BFGS: 9579 13:25:31 -467.886674 0.549900 BFGS: 9580 13:25:31 -467.901641 0.531938 BFGS: 9581 13:25:31 -469.686806 0.308552 BFGS: 9582 13:25:31 -469.691549 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-469.683186 0.314783 BFGS: 9778 13:26:07 -469.688122 0.306210 BFGS: 9779 13:26:08 -467.899376 0.534634 BFGS: 9780 13:26:08 -469.692788 0.297909 BFGS: 9781 13:26:08 -467.908525 0.523384 BFGS: 9782 13:26:08 -469.693825 0.296015 BFGS: 9783 13:26:08 -469.694480 0.294810 BFGS: 9784 13:26:08 -467.887747 0.548802 BFGS: 9785 13:26:08 -467.902710 0.530688 BFGS: 9786 13:26:09 -469.686132 0.309809 BFGS: 9787 13:26:09 -469.690930 0.301271 BFGS: 9788 13:26:09 -467.894290 0.540927 BFGS: 9789 13:26:09 -467.908831 0.523033 BFGS: 9790 13:26:09 -469.682533 0.316014 BFGS: 9791 13:26:09 -469.687521 0.307322 BFGS: 9792 13:26:10 -467.900349 0.533540 BFGS: 9793 13:26:10 -469.692235 0.298910 BFGS: 9794 13:26:10 -469.695103 0.293683 BFGS: 9795 13:26:10 -467.886684 0.549864 BFGS: 9796 13:26:10 -467.901649 0.531918 BFGS: 9797 13:26:10 -469.686802 0.308552 BFGS: 9798 13:26:11 -469.691545 0.300142 BFGS: 9799 13:26:11 -467.893269 0.542017 BFGS: 9800 13:26:11 -467.907819 0.524273 BFGS: 9801 13:26:11 -469.683185 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-469.688121 0.306210 BFGS: 9851 13:26:20 -467.899378 0.534628 BFGS: 9852 13:26:20 -469.692786 0.297911 BFGS: 9853 13:26:20 -467.908528 0.523380 BFGS: 9854 13:26:20 -469.693823 0.296018 BFGS: 9855 13:26:20 -469.694478 0.294814 BFGS: 9856 13:26:20 -467.887751 0.548789 BFGS: 9857 13:26:21 -467.902713 0.530681 BFGS: 9858 13:26:21 -469.686131 0.309808 BFGS: 9859 13:26:21 -469.690929 0.301272 BFGS: 9860 13:26:21 -467.894293 0.540918 BFGS: 9861 13:26:21 -469.695460 0.293025 BFGS: 9862 13:26:21 -467.903772 0.529338 BFGS: 9863 13:26:21 -467.907037 0.525292 BFGS: 9864 13:26:21 -469.683652 0.313936 BFGS: 9865 13:26:22 -469.688563 0.305386 BFGS: 9866 13:26:22 -467.898622 0.535574 BFGS: 9867 13:26:22 -469.693200 0.297127 BFGS: 9868 13:26:22 -467.907807 0.524310 BFGS: 9869 13:26:22 -469.694230 0.295249 BFGS: 9870 13:26:22 -469.694881 0.294052 BFGS: 9871 13:26:23 -467.887036 0.549589 BFGS: 9872 13:26:23 -467.902018 0.531536 BFGS: 9873 13:26:23 -469.686554 0.309014 BFGS: 9874 13:26:23 -469.691322 0.300536 BFGS: 9875 13:26:23 -467.893621 0.541694 BFGS: 9876 13:26:23 -467.908180 0.523856 BFGS: 9877 13:26:23 -469.682942 0.315247 BFGS: 9878 13:26:24 -469.687901 0.306613 BFGS: 9879 13:26:24 -467.899720 0.534282 BFGS: 9880 13:26:24 -469.692587 0.298259 BFGS: 9881 13:26:24 -469.695442 0.293059 BFGS: 9882 13:26:24 -467.886078 0.550512 BFGS: 9883 13:26:24 -467.901060 0.532620 BFGS: 9884 13:26:25 -469.687159 0.307890 BFGS: 9885 13:26:25 -469.691876 0.299531 BFGS: 9886 13:26:25 -467.892697 0.542656 BFGS: 9887 13:26:25 -467.907264 0.524960 BFGS: 9888 13:26:25 -469.683532 0.314141 BFGS: 9889 13:26:25 -469.688444 0.305617 BFGS: 9890 13:26:26 -467.898838 0.535256 BFGS: 9891 13:26:26 -469.693087 0.297363 BFGS: 9892 13:26:26 -467.908008 0.524023 BFGS: 9893 13:26:26 -469.694118 0.295482 BFGS: 9894 13:26:26 -469.694770 0.294284 BFGS: 9895 13:26:27 -467.887230 0.549350 BFGS: 9896 13:26:27 -467.902209 0.531281 BFGS: 9897 13:26:27 -469.686436 0.309250 BFGS: 9898 13:26:27 -469.691213 0.300755 BFGS: 9899 13:26:27 -467.893803 0.541469 BFGS: 9900 13:26:27 -467.908360 0.523615 BFGS: 9901 13:26:27 -469.682827 0.315473 BFGS: 9902 13:26:27 -469.687795 0.306821 BFGS: 9903 13:26:28 -467.899890 0.534070 BFGS: 9904 13:26:28 -469.692490 0.298448 BFGS: 9905 13:26:28 -469.695349 0.293239 BFGS: 9906 13:26:28 -467.886239 0.550332 BFGS: 9907 13:26:28 -467.901220 0.532421 BFGS: 9908 13:26:28 -469.687060 0.308083 BFGS: 9909 13:26:28 -469.691785 0.299707 BFGS: 9910 13:26:29 -467.892850 0.542480 BFGS: 9911 13:26:29 -467.907415 0.524766 BFGS: 9912 13:26:29 -469.683434 0.314328 BFGS: 9913 13:26:29 -469.688354 0.305788 BFGS: 9914 13:26:29 -467.898983 0.535085 BFGS: 9915 13:26:29 -469.693004 0.297518 BFGS: 9916 13:26:29 -467.908149 0.523844 BFGS: 9917 13:26:30 -469.694037 0.295632 BFGS: 9918 13:26:30 -469.694690 0.294432 BFGS: 9919 13:26:30 -467.887367 0.549204 BFGS: 9920 13:26:30 -467.902345 0.531117 BFGS: 9921 13:26:30 -469.686351 0.309412 BFGS: 9922 13:26:30 -469.691135 0.300902 BFGS: 9923 13:26:31 -467.893933 0.541323 BFGS: 9924 13:26:31 -467.908489 0.523453 BFGS: 9925 13:26:31 -469.682744 0.315630 BFGS: 9926 13:26:31 -469.687719 0.306964 BFGS: 9927 13:26:31 -467.900013 0.533927 BFGS: 9928 13:26:31 -469.692420 0.298578 BFGS: 9929 13:26:31 -469.695282 0.293362 BFGS: 9930 13:26:32 -467.886357 0.550208 BFGS: 9931 13:26:32 -467.901336 0.532284 BFGS: 9932 13:26:32 -469.686988 0.308217 BFGS: 9933 13:26:32 -469.691718 0.299829 BFGS: 9934 13:26:32 -467.892962 0.542355 BFGS: 9935 13:26:32 -467.907525 0.524629 BFGS: 9936 13:26:32 -469.683364 0.314458 BFGS: 9937 13:26:33 -469.688290 0.305907 BFGS: 9938 13:26:33 -467.899089 0.534962 BFGS: 9939 13:26:33 -469.692945 0.297627 BFGS: 9940 13:26:33 -467.908252 0.523717 BFGS: 9941 13:26:33 -469.693979 0.295739 BFGS: 9942 13:26:33 -469.694633 0.294537 BFGS: 9943 13:26:33 -467.887469 0.549091 BFGS: 9944 13:26:33 -467.902445 0.530998 BFGS: 9945 13:26:34 -469.686290 0.309522 BFGS: 9946 13:26:34 -469.691078 0.301004 BFGS: 9947 13:26:34 -467.894029 0.541213 BFGS: 9948 13:26:34 -467.908583 0.523336 BFGS: 9949 13:26:34 -469.682685 0.315737 BFGS: 9950 13:26:34 -469.687664 0.307064 BFGS: 9951 13:26:34 -467.900105 0.533819 BFGS: 9952 13:26:35 -469.692369 0.298670 BFGS: 9953 13:26:35 -469.695233 0.293452 BFGS: 9954 13:26:35 -467.886445 0.550111 BFGS: 9955 13:26:35 -467.901421 0.532182 BFGS: 9956 13:26:35 -469.686936 0.308310 BFGS: 9957 13:26:35 -469.691670 0.299916 BFGS: 9958 13:26:35 -467.893045 0.542260 BFGS: 9959 13:26:35 -467.907606 0.524530 BFGS: 9960 13:26:36 -469.683314 0.314549 BFGS: 9961 13:26:36 -469.688243 0.305991 BFGS: 9962 13:26:36 -467.899167 0.534870 BFGS: 9963 13:26:36 -469.692901 0.297705 BFGS: 9964 13:26:36 -467.908328 0.523624 BFGS: 9965 13:26:36 -469.693936 0.295816 BFGS: 9966 13:26:36 -469.694590 0.294614 BFGS: 9967 13:26:36 -467.887546 0.549004 BFGS: 9968 13:26:37 -467.902518 0.530909 BFGS: 9969 13:26:37 -469.686247 0.309600 BFGS: 9970 13:26:37 -469.691037 0.301078 BFGS: 9971 13:26:37 -467.894102 0.541129 BFGS: 9972 13:26:37 -467.908652 0.523250 BFGS: 9973 13:26:37 -469.682642 0.315812 BFGS: 9974 13:26:38 -469.687624 0.307135 BFGS: 9975 13:26:38 -467.900172 0.533739 BFGS: 9976 13:26:38 -469.692331 0.298737 BFGS: 9977 13:26:38 -469.695197 0.293517 BFGS: 9978 13:26:38 -467.886512 0.550036 BFGS: 9979 13:26:38 -467.901484 0.532106 BFGS: 9980 13:26:38 -469.686899 0.308376 BFGS: 9981 13:26:39 -469.691635 0.299979 BFGS: 9982 13:26:39 -467.893107 0.542189 BFGS: 9983 13:26:39 -467.907665 0.524457 BFGS: 9984 13:26:39 -469.683278 0.314612 BFGS: 9985 13:26:39 -469.688209 0.306051 BFGS: 9986 13:26:39 -467.899225 0.534801 BFGS: 9987 13:26:39 -469.692869 0.297763 BFGS: 9988 13:26:40 -467.908383 0.523555 BFGS: 9989 13:26:40 -469.693905 0.295873 BFGS: 9990 13:26:40 -469.694559 0.294670 BFGS: 9991 13:26:40 -467.887604 0.548938 BFGS: 9992 13:26:40 -467.902572 0.530843 BFGS: 9993 13:26:40 -469.686215 0.309656 BFGS: 9994 13:26:40 -469.691007 0.301132 BFGS: 9995 13:26:41 -467.894155 0.541066 BFGS: 9996 13:26:41 -467.908702 0.523188 BFGS: 9997 13:26:41 -469.682612 0.315865 BFGS: 9998 13:26:41 -469.687595 0.307186 BFGS: 9999 13:26:41 -467.900222 0.533679 BFGS: 10000 13:26:42 -469.692304 0.298786 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.2612091858696196 eV/Angstrom Maximum stress component: 0.0010413776694277856 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.84526439e-31 7.05578729e-34 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.04949651e-31 1.92054398e-01 9.45990811e-01] [4.56242689e-32 8.07945602e-01 9.45990811e-01] [3.07945602e-01 5.00000000e-01 4.45990811e-01] [6.92054398e-01 5.00000000e-01 4.45990811e-01] [5.00000000e-01 6.92054398e-01 5.54009189e-01] [5.00000000e-01 3.07945602e-01 5.54009189e-01] [1.92054398e-01 0.00000000e+00 5.40091894e-02] [8.07945602e-01 0.00000000e+00 5.40091894e-02] [0.00000000e+00 1.46760315e-01 8.48601272e-01] [1.16669428e-31 8.53239685e-01 8.48601272e-01] [3.53239685e-01 5.00000000e-01 3.48601272e-01] [6.46760315e-01 5.00000000e-01 3.48601272e-01] [5.00000000e-01 6.46760315e-01 6.51398728e-01] [5.00000000e-01 3.53239685e-01 6.51398728e-01] [1.46760315e-01 0.00000000e+00 1.51398728e-01] [8.53239685e-01 0.00000000e+00 1.51398728e-01] [2.53000673e-31 3.81951049e-01 5.24536804e-01] [0.00000000e+00 6.18048951e-01 5.24536804e-01] [1.18048951e-01 5.00000000e-01 2.45368043e-02] [8.81951049e-01 5.00000000e-01 2.45368043e-02] [5.00000000e-01 8.81951049e-01 9.75463196e-01] [5.00000000e-01 1.18048951e-01 9.75463196e-01] [3.81951049e-01 0.00000000e+00 4.75463196e-01] [6.18048951e-01 0.00000000e+00 4.75463196e-01] [0.00000000e+00 2.25861879e-01 6.00808812e-01] [0.00000000e+00 7.74138121e-01 6.00808812e-01] [2.74138121e-01 5.00000000e-01 1.00808812e-01] [7.25861879e-01 5.00000000e-01 1.00808812e-01] [5.00000000e-01 7.25861879e-01 8.99191188e-01] [5.00000000e-01 2.74138121e-01 8.99191188e-01] [2.25861879e-01 3.33218904e-31 3.99191188e-01] [7.74138121e-01 7.24388922e-32 3.99191188e-01] [0.00000000e+00 3.84645317e-01 6.72377383e-01] [0.00000000e+00 6.15354683e-01 6.72377383e-01] [1.15354683e-01 5.00000000e-01 1.72377383e-01] [8.84645317e-01 5.00000000e-01 1.72377383e-01] [5.00000000e-01 8.84645317e-01 8.27622617e-01] [5.00000000e-01 1.15354683e-01 8.27622617e-01] [3.84645317e-01 4.10487056e-32 3.27622617e-01] [6.15354683e-01 2.46292234e-31 3.27622617e-01] [1.83628003e-01 3.16444987e-01 4.71664039e-01] [8.16371997e-01 6.83555013e-01 4.71664039e-01] [1.83555013e-01 6.83628003e-01 9.71664039e-01] [8.16444987e-01 3.16371997e-01 9.71664039e-01] [3.16371997e-01 8.16444987e-01 2.83359606e-02] [6.83628003e-01 1.83555013e-01 2.83359606e-02] [3.16444987e-01 1.83628003e-01 5.28335961e-01] [6.83555013e-01 8.16371997e-01 5.28335961e-01] [3.16371997e-01 1.83555013e-01 2.83359606e-02] [6.83628003e-01 8.16444987e-01 2.83359606e-02] [3.16444987e-01 8.16371997e-01 5.28335961e-01] [6.83555013e-01 1.83628003e-01 5.28335961e-01] [1.83628003e-01 6.83555013e-01 4.71664039e-01] [8.16371997e-01 3.16444987e-01 4.71664039e-01] [1.83555013e-01 3.16371997e-01 9.71664039e-01] [8.16444987e-01 6.83628003e-01 9.71664039e-01] [2.05361791e-01 1.17373493e-01 6.10801279e-01] [7.94638209e-01 8.82626507e-01 6.10801279e-01] [3.82626507e-01 7.05361791e-01 1.10801279e-01] [6.17373493e-01 2.94638209e-01 1.10801279e-01] [2.94638209e-01 6.17373493e-01 8.89198721e-01] [7.05361791e-01 3.82626507e-01 8.89198721e-01] [1.17373493e-01 2.05361791e-01 3.89198721e-01] [8.82626507e-01 7.94638209e-01 3.89198721e-01] [2.94638209e-01 3.82626507e-01 8.89198721e-01] [7.05361791e-01 6.17373493e-01 8.89198721e-01] [1.17373493e-01 7.94638209e-01 3.89198721e-01] [8.82626507e-01 2.05361791e-01 3.89198721e-01] [2.05361791e-01 8.82626507e-01 6.10801279e-01] [7.94638209e-01 1.17373493e-01 6.10801279e-01] [3.82626507e-01 2.94638209e-01 1.10801279e-01] [6.17373493e-01 7.05361791e-01 1.10801279e-01] [3.25084311e-01 2.20989109e-01 6.85082957e-01] [6.74915689e-01 7.79010891e-01 6.85082957e-01] [2.79010891e-01 8.25084311e-01 1.85082957e-01] [7.20989109e-01 1.74915689e-01 1.85082957e-01] [1.74915689e-01 7.20989109e-01 8.14917043e-01] [8.25084311e-01 2.79010891e-01 8.14917043e-01] [2.20989109e-01 3.25084311e-01 3.14917043e-01] [7.79010891e-01 6.74915689e-01 3.14917043e-01] [1.74915689e-01 2.79010891e-01 8.14917043e-01] [8.25084311e-01 7.20989109e-01 8.14917043e-01] [2.20989109e-01 6.74915689e-01 3.14917043e-01] [7.79010891e-01 3.25084311e-01 3.14917043e-01] [3.25084311e-01 7.79010891e-01 6.85082957e-01] [6.74915689e-01 2.20989109e-01 6.85082957e-01] [2.79010891e-01 1.74915689e-01 1.85082957e-01] [7.20989109e-01 8.25084311e-01 1.85082957e-01] [1.92064964e-01 3.84842254e-01 7.25828840e-01] [8.07935036e-01 6.15157746e-01 7.25828840e-01] [1.15157746e-01 6.92064964e-01 2.25828840e-01] [8.84842254e-01 3.07935036e-01 2.25828840e-01] [3.07935036e-01 8.84842254e-01 7.74171160e-01] [6.92064964e-01 1.15157746e-01 7.74171160e-01] [3.84842254e-01 1.92064964e-01 2.74171160e-01] [6.15157746e-01 8.07935036e-01 2.74171160e-01] [3.07935036e-01 1.15157746e-01 7.74171160e-01] [6.92064964e-01 8.84842254e-01 7.74171160e-01] [3.84842254e-01 8.07935036e-01 2.74171160e-01] [6.15157746e-01 1.92064964e-01 2.74171160e-01] [1.92064964e-01 6.15157746e-01 7.25828840e-01] [8.07935036e-01 3.84842254e-01 7.25828840e-01] [1.15157746e-01 3.07935036e-01 2.25828840e-01] [8.84842254e-01 6.92064964e-01 2.25828840e-01]] cellpar = Cell([[10.209392714087143, -7.110687929321938e-37, 2.8477962376906194e-36], [1.8598130496262302e-35, 10.209392714087143, 1.5412963114224273e-16], [-3.4742121470808545e-34, 3.567656769390354e-16, 23.6291035286022]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.02689539e-30 -1.61402162e-06 6.21757855e-07] [-6.20155911e-42 1.61402162e-06 6.21757855e-07] [ 1.61402162e-06 9.38765056e-24 6.21757855e-07] [-1.61402162e-06 9.38765862e-24 6.21757855e-07] [ 4.02689539e-30 -1.61402162e-06 -6.21757855e-07] [-4.02689539e-30 1.61402162e-06 -6.21757855e-07] [-1.61402162e-06 -9.38765459e-24 -6.21757855e-07] [ 1.61402162e-06 -9.38765459e-24 -6.21757855e-07] [-9.67138308e-41 -4.32587866e-06 6.04181954e-06] [-6.04034308e-30 4.32587866e-06 6.04181954e-06] [ 4.32587866e-06 9.12228359e-23 6.04181954e-06] [-4.32587866e-06 9.12228360e-23 6.04181954e-06] [ 6.04034308e-30 -4.32587866e-06 -6.04181954e-06] [ 4.02689539e-30 4.32587866e-06 -6.04181954e-06] [-4.32587866e-06 -9.12228400e-23 -6.04181954e-06] [ 4.32587866e-06 -9.12228360e-23 -6.04181954e-06] [-2.01344769e-30 6.40940902e-06 7.06558823e-07] [-5.03361924e-30 -6.40940902e-06 7.06558823e-07] [-6.40940902e-06 1.06680279e-23 7.06558823e-07] [ 6.40940902e-06 1.06680360e-23 7.06558823e-07] [ 8.05379078e-30 6.40940902e-06 -7.06558823e-07] [-8.05379078e-30 -6.40940902e-06 -7.06558823e-07] [ 6.40940902e-06 -1.06680300e-23 -7.06558823e-07] [-6.40940902e-06 -1.06680360e-23 -7.06558823e-07] [-5.66282164e-30 -1.40785794e-05 1.43988482e-06] [-5.03361924e-30 1.40785794e-05 1.43988482e-06] [ 1.40785794e-05 2.17402020e-23 1.43988482e-06] [-1.40785794e-05 2.17401939e-23 1.43988482e-06] [-4.47572729e-42 -1.40785794e-05 -1.43988482e-06] [ 8.05379078e-30 1.40785794e-05 -1.43988482e-06] [-1.40785794e-05 -2.17402000e-23 -1.43988482e-06] [ 1.40785794e-05 -2.17401960e-23 -1.43988482e-06] [ 1.00672403e-30 1.16560878e-02 -1.08892845e-02] [-1.00672371e-30 -1.16560878e-02 -1.08892845e-02] [-1.16560878e-02 -1.64412626e-19 -1.08892845e-02] [ 1.16560878e-02 -1.64412626e-19 -1.08892845e-02] [-1.38872776e-37 1.16560878e-02 1.08892845e-02] [-2.01344788e-30 -1.16560878e-02 1.08892845e-02] [ 1.16560878e-02 1.64412626e-19 1.08892845e-02] [-1.16560878e-02 1.64412626e-19 1.08892845e-02] [ 6.26359901e-07 4.43650333e-07 3.22611540e-06] [-6.26359901e-07 -4.43650333e-07 3.22611540e-06] [-4.43650333e-07 6.26359901e-07 3.22611540e-06] [ 4.43650333e-07 -6.26359901e-07 3.22611540e-06] [-6.26359901e-07 4.43650333e-07 -3.22611540e-06] [ 6.26359901e-07 -4.43650333e-07 -3.22611540e-06] [ 4.43650333e-07 6.26359901e-07 -3.22611540e-06] [-4.43650333e-07 -6.26359901e-07 -3.22611540e-06] [-6.26359901e-07 -4.43650333e-07 -3.22611540e-06] [ 6.26359901e-07 4.43650333e-07 -3.22611540e-06] [ 4.43650333e-07 -6.26359901e-07 -3.22611540e-06] [-4.43650333e-07 6.26359901e-07 -3.22611540e-06] [ 6.26359901e-07 -4.43650333e-07 3.22611540e-06] [-6.26359901e-07 4.43650333e-07 3.22611540e-06] [-4.43650333e-07 -6.26359901e-07 3.22611540e-06] [ 4.43650333e-07 6.26359901e-07 3.22611540e-06] [ 1.98233232e-06 1.71990212e-06 -2.39125045e-06] [-1.98233232e-06 -1.71990212e-06 -2.39125045e-06] [-1.71990212e-06 1.98233232e-06 -2.39125045e-06] [ 1.71990212e-06 -1.98233232e-06 -2.39125045e-06] [-1.98233232e-06 1.71990212e-06 2.39125045e-06] [ 1.98233232e-06 -1.71990212e-06 2.39125045e-06] [ 1.71990212e-06 1.98233232e-06 2.39125045e-06] [-1.71990212e-06 -1.98233232e-06 2.39125045e-06] [-1.98233232e-06 -1.71990212e-06 2.39125045e-06] [ 1.98233232e-06 1.71990212e-06 2.39125045e-06] [ 1.71990212e-06 -1.98233232e-06 2.39125045e-06] [-1.71990212e-06 1.98233232e-06 2.39125045e-06] [ 1.98233232e-06 -1.71990212e-06 -2.39125045e-06] [-1.98233232e-06 1.71990212e-06 -2.39125045e-06] [-1.71990212e-06 -1.98233232e-06 -2.39125045e-06] [ 1.71990212e-06 1.98233232e-06 -2.39125045e-06] [ 1.14818477e-02 -3.15262514e-03 -2.66542579e-02] [-1.14818477e-02 3.15262514e-03 -2.66542579e-02] [ 3.15262514e-03 1.14818477e-02 -2.66542579e-02] [-3.15262514e-03 -1.14818477e-02 -2.66542579e-02] [-1.14818477e-02 -3.15262514e-03 2.66542579e-02] [ 1.14818477e-02 3.15262514e-03 2.66542579e-02] [-3.15262514e-03 1.14818477e-02 2.66542579e-02] [ 3.15262514e-03 -1.14818477e-02 2.66542579e-02] [-1.14818477e-02 3.15262514e-03 2.66542579e-02] [ 1.14818477e-02 -3.15262514e-03 2.66542579e-02] [-3.15262514e-03 -1.14818477e-02 2.66542579e-02] [ 3.15262514e-03 1.14818477e-02 2.66542579e-02] [ 1.14818477e-02 3.15262514e-03 -2.66542579e-02] [-1.14818477e-02 -3.15262514e-03 -2.66542579e-02] [ 3.15262514e-03 -1.14818477e-02 -2.66542579e-02] [-3.15262514e-03 1.14818477e-02 -2.66542579e-02] [ 1.03377006e-01 -2.61209186e-01 1.00539113e-01] [-1.03377006e-01 2.61209186e-01 1.00539113e-01] [ 2.61209186e-01 1.03377006e-01 1.00539113e-01] [-2.61209186e-01 -1.03377006e-01 1.00539113e-01] [-1.03377006e-01 -2.61209186e-01 -1.00539113e-01] [ 1.03377006e-01 2.61209186e-01 -1.00539113e-01] [-2.61209186e-01 1.03377006e-01 -1.00539113e-01] [ 2.61209186e-01 -1.03377006e-01 -1.00539113e-01] [-1.03377006e-01 2.61209186e-01 -1.00539113e-01] [ 1.03377006e-01 -2.61209186e-01 -1.00539113e-01] [-2.61209186e-01 -1.03377006e-01 -1.00539113e-01] [ 2.61209186e-01 1.03377006e-01 -1.00539113e-01] [ 1.03377006e-01 2.61209186e-01 1.00539113e-01] [-1.03377006e-01 -2.61209186e-01 1.00539113e-01] [ 2.61209186e-01 -1.03377006e-01 1.00539113e-01] [-2.61209186e-01 1.03377006e-01 1.00539113e-01]] stress = [1.04137767e-03 1.04137767e-03 4.17695249e-05 1.70207597e-19 1.20217333e-38 1.87559241e-54] energy per atom = -4.431059472429213 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0