element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:21:42 155.749262 4.2532 BFGS: 1 14:21:43 155.015118 4.2305 BFGS: 2 14:21:43 154.289355 4.2079 BFGS: 3 14:21:44 153.571607 4.1855 BFGS: 4 14:21:44 152.861560 4.1635 BFGS: 5 14:21:44 152.158918 4.1419 BFGS: 6 14:21:44 151.463437 4.1204 BFGS: 7 14:21:45 150.774827 4.0998 BFGS: 8 14:21:45 150.092734 4.0797 BFGS: 9 14:21:45 149.416795 4.0611 BFGS: 10 14:21:46 148.746393 4.0430 BFGS: 11 14:21:46 148.081343 4.0249 BFGS: 12 14:21:46 147.421519 4.0069 BFGS: 13 14:21:46 146.766800 3.9890 BFGS: 14 14:21:46 146.117071 3.9712 BFGS: 15 14:21:46 145.472219 3.9534 BFGS: 16 14:21:46 144.832140 3.9357 BFGS: 17 14:21:46 144.196732 3.9181 BFGS: 18 14:21:46 143.565896 3.9005 BFGS: 19 14:21:46 142.939539 3.8830 BFGS: 20 14:21:46 142.317570 3.8656 BFGS: 21 14:21:46 141.699904 3.8482 BFGS: 22 14:21:46 141.086416 3.8317 BFGS: 23 14:21:46 140.477022 3.8152 BFGS: 24 14:21:47 139.871642 3.7988 BFGS: 25 14:21:47 139.270197 3.7824 BFGS: 26 14:21:47 138.672612 3.7661 BFGS: 27 14:21:47 138.078815 3.7499 BFGS: 28 14:21:47 137.488738 3.7337 BFGS: 29 14:21:47 136.902315 3.7176 BFGS: 30 14:21:48 136.319481 3.7015 BFGS: 31 14:21:48 135.740176 3.6856 BFGS: 32 14:21:48 135.164342 3.6696 BFGS: 33 14:21:48 134.591921 3.6538 BFGS: 34 14:21:48 134.022860 3.6380 BFGS: 35 14:21:48 133.457107 3.6223 BFGS: 36 14:21:48 132.894611 3.6066 BFGS: 37 14:21:49 132.335325 3.5910 BFGS: 38 14:21:49 131.779165 3.5761 BFGS: 39 14:21:49 131.225976 3.5616 BFGS: 40 14:21:49 130.675707 3.5472 BFGS: 41 14:21:49 130.128317 3.5328 BFGS: 42 14:21:49 129.583766 3.5184 BFGS: 43 14:21:49 129.042016 3.5042 BFGS: 44 14:21:49 128.503029 3.4899 BFGS: 45 14:21:49 127.966770 3.4758 BFGS: 46 14:21:49 127.433205 3.4616 BFGS: 47 14:21:49 126.902301 3.4476 BFGS: 48 14:21:49 126.374026 3.4335 BFGS: 49 14:21:49 125.848351 3.4196 BFGS: 50 14:21:49 125.325246 3.4056 BFGS: 51 14:21:49 124.804683 3.3918 BFGS: 52 14:21:49 124.286633 3.3779 BFGS: 53 14:21:50 123.771062 3.3645 BFGS: 54 14:21:50 123.257902 3.3515 BFGS: 55 14:21:50 122.747123 3.3385 BFGS: 56 14:21:50 122.238700 3.3256 BFGS: 57 14:21:50 121.732607 3.3127 BFGS: 58 14:21:50 121.228823 3.2998 BFGS: 59 14:21:50 120.727323 3.2870 BFGS: 60 14:21:50 120.228087 3.2743 BFGS: 61 14:21:50 119.731092 3.2616 BFGS: 62 14:21:50 119.236319 3.2489 BFGS: 63 14:21:50 118.743746 3.2363 BFGS: 64 14:21:50 118.253355 3.2237 BFGS: 65 14:21:50 117.765127 3.2112 BFGS: 66 14:21:50 117.279042 3.1987 BFGS: 67 14:21:50 116.795085 3.1863 BFGS: 68 14:21:50 116.313236 3.1739 BFGS: 69 14:21:50 115.833479 3.1615 BFGS: 70 14:21:50 115.355796 3.1492 BFGS: 71 14:21:50 114.880158 3.1371 BFGS: 72 14:21:50 114.406547 3.1250 BFGS: 73 14:21:50 113.934947 3.1129 BFGS: 74 14:21:51 113.465345 3.1009 BFGS: 75 14:21:51 112.997726 3.0889 BFGS: 76 14:21:51 112.532075 3.0769 BFGS: 77 14:21:51 112.068379 3.0650 BFGS: 78 14:21:51 111.606625 3.0532 BFGS: 79 14:21:51 111.146800 3.0413 BFGS: 80 14:21:51 110.688890 3.0296 BFGS: 81 14:21:51 110.232884 3.0178 BFGS: 82 14:21:51 109.778770 3.0061 BFGS: 83 14:21:51 109.326535 2.9944 BFGS: 84 14:21:51 108.876168 2.9828 BFGS: 85 14:21:51 108.427658 2.9712 BFGS: 86 14:21:51 107.980994 2.9597 BFGS: 87 14:21:51 107.536164 2.9482 BFGS: 88 14:21:51 107.093158 2.9367 BFGS: 89 14:21:51 106.651966 2.9253 BFGS: 90 14:21:52 106.212577 2.9139 BFGS: 91 14:21:52 105.774982 2.9025 BFGS: 92 14:21:52 105.339170 2.8912 BFGS: 93 14:21:52 104.905132 2.8799 BFGS: 94 14:21:52 104.472860 2.8687 BFGS: 95 14:21:52 104.042342 2.8575 BFGS: 96 14:21:52 103.613571 2.8463 BFGS: 97 14:21:52 103.186537 2.8352 BFGS: 98 14:21:52 102.761231 2.8241 BFGS: 99 14:21:52 102.337646 2.8130 BFGS: 100 14:21:52 101.915772 2.8020 BFGS: 101 14:21:52 101.495602 2.7910 BFGS: 102 14:21:52 101.077126 2.7801 BFGS: 103 14:21:52 100.660338 2.7692 BFGS: 104 14:21:52 100.245229 2.7583 BFGS: 105 14:21:53 99.831791 2.7474 BFGS: 106 14:21:53 99.420017 2.7366 BFGS: 107 14:21:53 99.009899 2.7259 BFGS: 108 14:21:53 98.601430 2.7151 BFGS: 109 14:21:53 98.194603 2.7044 BFGS: 110 14:21:53 97.789409 2.6937 BFGS: 111 14:21:53 97.385843 2.6831 BFGS: 112 14:21:53 96.983897 2.6725 BFGS: 113 14:21:53 96.583564 2.6620 BFGS: 114 14:21:53 96.184838 2.6514 BFGS: 115 14:21:53 95.787712 2.6409 BFGS: 116 14:21:53 95.392179 2.6305 BFGS: 117 14:21:53 94.998232 2.6200 BFGS: 118 14:21:53 94.605865 2.6096 BFGS: 119 14:21:53 94.215073 2.5993 BFGS: 120 14:21:53 93.825848 2.5889 BFGS: 121 14:21:53 93.438184 2.5786 BFGS: 122 14:21:53 93.052075 2.5684 BFGS: 123 14:21:53 92.667516 2.5582 BFGS: 124 14:21:54 92.284499 2.5480 BFGS: 125 14:21:54 91.903020 2.5378 BFGS: 126 14:21:54 91.523072 2.5277 BFGS: 127 14:21:54 91.144650 2.5176 BFGS: 128 14:21:54 90.767748 2.5075 BFGS: 129 14:21:54 90.392360 2.4974 BFGS: 130 14:21:54 90.018480 2.4874 BFGS: 131 14:21:54 89.646103 2.4775 BFGS: 132 14:21:54 89.275225 2.4675 BFGS: 133 14:21:54 88.905838 2.4576 BFGS: 134 14:21:54 88.537938 2.4477 BFGS: 135 14:21:54 88.171519 2.4379 BFGS: 136 14:21:54 87.806576 2.4281 BFGS: 137 14:21:54 87.443105 2.4183 BFGS: 138 14:21:54 87.081099 2.4085 BFGS: 139 14:21:55 86.720554 2.3988 BFGS: 140 14:21:55 86.361465 2.3891 BFGS: 141 14:21:55 86.003826 2.3794 BFGS: 142 14:21:55 85.647632 2.3698 BFGS: 143 14:21:55 85.292880 2.3602 BFGS: 144 14:21:55 84.939562 2.3506 BFGS: 145 14:21:55 84.587676 2.3410 BFGS: 146 14:21:55 84.237216 2.3315 BFGS: 147 14:21:55 83.888177 2.3220 BFGS: 148 14:21:55 83.540555 2.3126 BFGS: 149 14:21:55 83.194345 2.3031 BFGS: 150 14:21:55 82.849542 2.2937 BFGS: 151 14:21:55 82.506141 2.2844 BFGS: 152 14:21:55 82.164138 2.2750 BFGS: 153 14:21:55 81.823529 2.2657 BFGS: 154 14:21:55 81.484309 2.2564 BFGS: 155 14:21:56 81.146473 2.2471 BFGS: 156 14:21:56 80.810017 2.2379 BFGS: 157 14:21:56 80.474936 2.2287 BFGS: 158 14:21:56 80.141227 2.2195 BFGS: 159 14:21:56 79.808885 2.2104 BFGS: 160 14:21:56 79.477905 2.2013 BFGS: 161 14:21:56 79.148283 2.1922 BFGS: 162 14:21:56 78.820015 2.1831 BFGS: 163 14:21:56 78.493097 2.1741 BFGS: 164 14:21:56 78.167524 2.1651 BFGS: 165 14:21:56 77.843292 2.1561 BFGS: 166 14:21:56 77.520398 2.1471 BFGS: 167 14:21:56 77.198837 2.1382 BFGS: 168 14:21:56 76.878604 2.1293 BFGS: 169 14:21:56 76.559696 2.1204 BFGS: 170 14:21:56 76.242109 2.1116 BFGS: 171 14:21:56 75.925839 2.1027 BFGS: 172 14:21:56 75.610882 2.0939 BFGS: 173 14:21:56 75.297233 2.0852 BFGS: 174 14:21:56 74.984889 2.0764 BFGS: 175 14:21:56 74.673846 2.0677 BFGS: 176 14:21:56 74.364100 2.0590 BFGS: 177 14:21:57 74.055647 2.0503 BFGS: 178 14:21:57 73.748483 2.0417 BFGS: 179 14:21:57 73.442604 2.0331 BFGS: 180 14:21:57 73.138007 2.0245 BFGS: 181 14:21:57 72.834688 2.0159 BFGS: 182 14:21:57 72.532643 2.0074 BFGS: 183 14:21:57 72.231868 1.9989 BFGS: 184 14:21:57 71.932359 1.9904 BFGS: 185 14:21:57 71.634114 1.9819 BFGS: 186 14:21:57 71.337127 1.9735 BFGS: 187 14:21:57 71.041396 1.9651 BFGS: 188 14:21:57 70.746916 1.9567 BFGS: 189 14:21:57 70.453684 1.9483 BFGS: 190 14:21:57 70.161697 1.9400 BFGS: 191 14:21:58 69.870951 1.9317 BFGS: 192 14:21:58 69.581442 1.9234 BFGS: 193 14:21:58 69.293167 1.9151 BFGS: 194 14:21:58 69.006122 1.9069 BFGS: 195 14:21:58 68.720304 1.8986 BFGS: 196 14:21:58 68.435709 1.8905 BFGS: 197 14:21:58 68.152333 1.8823 BFGS: 198 14:21:58 67.870174 1.8741 BFGS: 199 14:21:58 67.589227 1.8660 BFGS: 200 14:21:58 67.309489 1.8579 BFGS: 201 14:21:58 67.030958 1.8498 BFGS: 202 14:21:58 66.753628 1.8418 BFGS: 203 14:21:58 66.477498 1.8338 BFGS: 204 14:21:59 66.202563 1.8257 BFGS: 205 14:21:59 65.928821 1.8178 BFGS: 206 14:21:59 65.656267 1.8098 BFGS: 207 14:21:59 65.384899 1.8019 BFGS: 208 14:21:59 65.114714 1.7939 BFGS: 209 14:21:59 64.845707 1.7861 BFGS: 210 14:21:59 64.577875 1.7782 BFGS: 211 14:21:59 64.311217 1.7703 BFGS: 212 14:21:59 64.045727 1.7625 BFGS: 213 14:21:59 63.781403 1.7547 BFGS: 214 14:21:59 63.518242 1.7469 BFGS: 215 14:22:00 63.256240 1.7392 BFGS: 216 14:22:00 62.995394 1.7314 BFGS: 217 14:22:00 62.735701 1.7237 BFGS: 218 14:22:00 62.477158 1.7160 BFGS: 219 14:22:00 62.219761 1.7084 BFGS: 220 14:22:00 61.963509 1.7007 BFGS: 221 14:22:00 61.708396 1.6931 BFGS: 222 14:22:00 61.454421 1.6855 BFGS: 223 14:22:00 61.201579 1.6779 BFGS: 224 14:22:00 60.949869 1.6703 BFGS: 225 14:22:00 60.699286 1.6628 BFGS: 226 14:22:01 60.449829 1.6553 BFGS: 227 14:22:01 60.201493 1.6478 BFGS: 228 14:22:01 59.954275 1.6403 BFGS: 229 14:22:01 59.708174 1.6329 BFGS: 230 14:22:01 59.463185 1.6254 BFGS: 231 14:22:01 59.219305 1.6180 BFGS: 232 14:22:01 58.976532 1.6106 BFGS: 233 14:22:01 58.734863 1.6032 BFGS: 234 14:22:01 58.494294 1.5959 BFGS: 235 14:22:01 58.254823 1.5886 BFGS: 236 14:22:01 58.016447 1.5812 BFGS: 237 14:22:01 57.779162 1.5740 BFGS: 238 14:22:02 57.542966 1.5667 BFGS: 239 14:22:02 57.307856 1.5594 BFGS: 240 14:22:02 57.073829 1.5522 BFGS: 241 14:22:02 56.840882 1.5450 BFGS: 242 14:22:02 56.609012 1.5378 BFGS: 243 14:22:02 56.378216 1.5306 BFGS: 244 14:22:02 56.148491 1.5235 BFGS: 245 14:22:02 55.919835 1.5164 BFGS: 246 14:22:02 55.692245 1.5092 BFGS: 247 14:22:02 55.465717 1.5022 BFGS: 248 14:22:02 55.240250 1.4951 BFGS: 249 14:22:02 55.015839 1.4880 BFGS: 250 14:22:03 54.792483 1.4810 BFGS: 251 14:22:03 54.570178 1.4740 BFGS: 252 14:22:03 54.348923 1.4670 BFGS: 253 14:22:03 54.128713 1.4600 BFGS: 254 14:22:03 53.909546 1.4531 BFGS: 255 14:22:03 53.691419 1.4461 BFGS: 256 14:22:03 53.474330 1.4392 BFGS: 257 14:22:03 53.258277 1.4323 BFGS: 258 14:22:03 53.043255 1.4254 BFGS: 259 14:22:04 52.829263 1.4186 BFGS: 260 14:22:04 52.616297 1.4117 BFGS: 261 14:22:04 52.404355 1.4049 BFGS: 262 14:22:04 52.193435 1.3981 BFGS: 263 14:22:04 51.983534 1.3913 BFGS: 264 14:22:04 51.774648 1.3846 BFGS: 265 14:22:04 51.566775 1.3778 BFGS: 266 14:22:04 51.359914 1.3711 BFGS: 267 14:22:05 51.154060 1.3644 BFGS: 268 14:22:05 50.949211 1.3577 BFGS: 269 14:22:05 50.745365 1.3510 BFGS: 270 14:22:05 50.542520 1.3443 BFGS: 271 14:22:05 50.340671 1.3377 BFGS: 272 14:22:05 50.139818 1.3311 BFGS: 273 14:22:05 49.939956 1.3245 BFGS: 274 14:22:05 49.741084 1.3179 BFGS: 275 14:22:06 49.543199 1.3114 BFGS: 276 14:22:06 49.346256 1.3054 BFGS: 277 14:22:06 49.150246 1.2994 BFGS: 278 14:22:06 48.955165 1.2934 BFGS: 279 14:22:06 48.761009 1.2875 BFGS: 280 14:22:06 48.567773 1.2815 BFGS: 281 14:22:06 48.375454 1.2756 BFGS: 282 14:22:06 48.184049 1.2697 BFGS: 283 14:22:06 47.993553 1.2638 BFGS: 284 14:22:06 47.803963 1.2579 BFGS: 285 14:22:07 47.615274 1.2521 BFGS: 286 14:22:07 47.427485 1.2463 BFGS: 287 14:22:07 47.240590 1.2404 BFGS: 288 14:22:07 47.054587 1.2346 BFGS: 289 14:22:07 46.869472 1.2289 BFGS: 290 14:22:07 46.685242 1.2231 BFGS: 291 14:22:07 46.501893 1.2173 BFGS: 292 14:22:07 46.319422 1.2116 BFGS: 293 14:22:07 46.137826 1.2059 BFGS: 294 14:22:07 45.957102 1.2002 BFGS: 295 14:22:07 45.777245 1.1945 BFGS: 296 14:22:07 45.598254 1.1888 BFGS: 297 14:22:07 45.420125 1.1832 BFGS: 298 14:22:08 45.242855 1.1776 BFGS: 299 14:22:08 45.066440 1.1720 BFGS: 300 14:22:08 44.890879 1.1664 BFGS: 301 14:22:08 44.716167 1.1608 BFGS: 302 14:22:08 44.542301 1.1552 BFGS: 303 14:22:08 44.369280 1.1496 BFGS: 304 14:22:08 44.197099 1.1441 BFGS: 305 14:22:08 44.025757 1.1386 BFGS: 306 14:22:08 43.855250 1.1331 BFGS: 307 14:22:08 43.685574 1.1276 BFGS: 308 14:22:08 43.516729 1.1221 BFGS: 309 14:22:09 43.348710 1.1167 BFGS: 310 14:22:09 43.181515 1.1112 BFGS: 311 14:22:09 43.015141 1.1058 BFGS: 312 14:22:09 42.849585 1.1004 BFGS: 313 14:22:09 42.684844 1.0950 BFGS: 314 14:22:09 42.520900 1.0898 BFGS: 315 14:22:09 42.357742 1.0846 BFGS: 316 14:22:09 42.195368 1.0794 BFGS: 317 14:22:09 42.033777 1.0742 BFGS: 318 14:22:09 41.872966 1.0690 BFGS: 319 14:22:09 41.712933 1.0638 BFGS: 320 14:22:09 41.553676 1.0587 BFGS: 321 14:22:10 41.395192 1.0536 BFGS: 322 14:22:10 41.237481 1.0484 BFGS: 323 14:22:10 41.080539 1.0433 BFGS: 324 14:22:10 40.924365 1.0382 BFGS: 325 14:22:10 40.768956 1.0331 BFGS: 326 14:22:10 40.614311 1.0281 BFGS: 327 14:22:10 40.460427 1.0230 BFGS: 328 14:22:10 40.307303 1.0180 BFGS: 329 14:22:10 40.154936 1.0129 BFGS: 330 14:22:10 40.003323 1.0080 BFGS: 331 14:22:10 39.852436 1.0033 BFGS: 332 14:22:10 39.702255 0.9986 BFGS: 333 14:22:10 39.552778 0.9939 BFGS: 334 14:22:11 39.404003 0.9892 BFGS: 335 14:22:11 39.255929 0.9845 BFGS: 336 14:22:11 39.108554 0.9799 BFGS: 337 14:22:11 38.961875 0.9752 BFGS: 338 14:22:11 38.815890 0.9706 BFGS: 339 14:22:11 38.670599 0.9660 BFGS: 340 14:22:11 38.525998 0.9614 BFGS: 341 14:22:11 38.382086 0.9568 BFGS: 342 14:22:11 38.238862 0.9522 BFGS: 343 14:22:11 38.096323 0.9476 BFGS: 344 14:22:11 37.954467 0.9431 BFGS: 345 14:22:11 37.813293 0.9385 BFGS: 346 14:22:11 37.672799 0.9340 BFGS: 347 14:22:11 37.532983 0.9295 BFGS: 348 14:22:12 37.393844 0.9250 BFGS: 349 14:22:12 37.255379 0.9205 BFGS: 350 14:22:12 37.117586 0.9160 BFGS: 351 14:22:12 36.980465 0.9115 BFGS: 352 14:22:12 36.844013 0.9071 BFGS: 353 14:22:12 36.708229 0.9026 BFGS: 354 14:22:12 36.573111 0.8982 BFGS: 355 14:22:12 36.438656 0.8938 BFGS: 356 14:22:12 36.304864 0.8893 BFGS: 357 14:22:12 36.171731 0.8851 BFGS: 358 14:22:12 36.039204 0.8812 BFGS: 359 14:22:12 35.907266 0.8773 BFGS: 360 14:22:13 35.775915 0.8735 BFGS: 361 14:22:13 35.645146 0.8696 BFGS: 362 14:22:13 35.514959 0.8658 BFGS: 363 14:22:13 35.385348 0.8620 BFGS: 364 14:22:13 35.256313 0.8582 BFGS: 365 14:22:13 35.127851 0.8544 BFGS: 366 14:22:13 34.999958 0.8506 BFGS: 367 14:22:13 34.872633 0.8468 BFGS: 368 14:22:13 34.745874 0.8431 BFGS: 369 14:22:13 34.619677 0.8393 BFGS: 370 14:22:13 34.494040 0.8356 BFGS: 371 14:22:13 34.368962 0.8318 BFGS: 372 14:22:14 34.244441 0.8281 BFGS: 373 14:22:14 34.120473 0.8244 BFGS: 374 14:22:14 33.997057 0.8207 BFGS: 375 14:22:14 33.874191 0.8170 BFGS: 376 14:22:14 33.751873 0.8134 BFGS: 377 14:22:14 33.630101 0.8097 BFGS: 378 14:22:14 33.508872 0.8060 BFGS: 379 14:22:14 33.388186 0.8024 BFGS: 380 14:22:14 33.268040 0.7988 BFGS: 381 14:22:14 33.148431 0.7951 BFGS: 382 14:22:14 33.029360 0.7915 BFGS: 383 14:22:15 32.910823 0.7879 BFGS: 384 14:22:15 32.792818 0.7843 BFGS: 385 14:22:15 32.675345 0.7807 BFGS: 386 14:22:15 32.558400 0.7772 BFGS: 387 14:22:15 32.441984 0.7736 BFGS: 388 14:22:15 32.326093 0.7701 BFGS: 389 14:22:15 32.210726 0.7665 BFGS: 390 14:22:15 32.095882 0.7630 BFGS: 391 14:22:15 31.981559 0.7595 BFGS: 392 14:22:15 31.867755 0.7560 BFGS: 393 14:22:15 31.754468 0.7524 BFGS: 394 14:22:16 31.641698 0.7490 BFGS: 395 14:22:16 31.529442 0.7455 BFGS: 396 14:22:16 31.417699 0.7420 BFGS: 397 14:22:16 31.306467 0.7385 BFGS: 398 14:22:16 31.195743 0.7352 BFGS: 399 14:22:16 31.085467 0.7323 BFGS: 400 14:22:16 30.975608 0.7294 BFGS: 401 14:22:16 30.866165 0.7265 BFGS: 402 14:22:16 30.757136 0.7237 BFGS: 403 14:22:16 30.648518 0.7208 BFGS: 404 14:22:16 30.540311 0.7180 BFGS: 405 14:22:17 30.432512 0.7151 BFGS: 406 14:22:17 30.325120 0.7123 BFGS: 407 14:22:17 30.218133 0.7095 BFGS: 408 14:22:17 30.111550 0.7066 BFGS: 409 14:22:17 30.005368 0.7038 BFGS: 410 14:22:17 29.899587 0.7010 BFGS: 411 14:22:17 29.794204 0.6983 BFGS: 412 14:22:17 29.689219 0.6955 BFGS: 413 14:22:17 29.584629 0.6927 BFGS: 414 14:22:17 29.480433 0.6900 BFGS: 415 14:22:17 29.376630 0.6872 BFGS: 416 14:22:17 29.273218 0.6845 BFGS: 417 14:22:17 29.170195 0.6817 BFGS: 418 14:22:18 29.067561 0.6790 BFGS: 419 14:22:18 28.965315 0.6763 BFGS: 420 14:22:18 28.863418 0.6742 BFGS: 421 14:22:18 28.761819 0.6722 BFGS: 422 14:22:18 28.660517 0.6702 BFGS: 423 14:22:18 28.559511 0.6682 BFGS: 424 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BFGS: 1126 14:22:58 0.203333 0.0321 BFGS: 1127 14:22:58 0.198293 0.0317 BFGS: 1128 14:22:58 0.193319 0.0313 BFGS: 1129 14:22:58 0.188413 0.0309 BFGS: 1130 14:22:58 0.183573 0.0305 BFGS: 1131 14:22:58 0.178799 0.0301 BFGS: 1132 14:22:58 0.174092 0.0297 BFGS: 1133 14:22:58 0.169451 0.0293 BFGS: 1134 14:22:58 0.164876 0.0289 BFGS: 1135 14:22:59 0.160367 0.0285 BFGS: 1136 14:22:59 0.155924 0.0281 BFGS: 1137 14:22:59 0.151546 0.0277 BFGS: 1138 14:22:59 0.147235 0.0273 BFGS: 1139 14:22:59 0.142988 0.0269 BFGS: 1140 14:22:59 0.138808 0.0265 BFGS: 1141 14:22:59 0.134692 0.0261 BFGS: 1142 14:22:59 0.130642 0.0257 BFGS: 1143 14:22:59 0.126657 0.0253 BFGS: 1144 14:22:59 0.122737 0.0249 BFGS: 1145 14:22:59 0.118882 0.0245 BFGS: 1146 14:22:59 0.115091 0.0241 BFGS: 1147 14:22:59 0.111366 0.0237 BFGS: 1148 14:22:59 0.107704 0.0233 BFGS: 1149 14:23:00 0.104107 0.0229 BFGS: 1150 14:23:00 0.100575 0.0225 BFGS: 1151 14:23:00 0.097106 0.0221 BFGS: 1152 14:23:00 0.093702 0.0217 BFGS: 1153 14:23:00 0.090361 0.0213 BFGS: 1154 14:23:00 0.087085 0.0210 BFGS: 1155 14:23:00 0.083872 0.0206 BFGS: 1156 14:23:00 0.080722 0.0202 BFGS: 1157 14:23:00 0.077636 0.0198 BFGS: 1158 14:23:00 0.074614 0.0194 BFGS: 1159 14:23:00 0.071654 0.0190 BFGS: 1160 14:23:00 0.068758 0.0186 BFGS: 1161 14:23:00 0.065925 0.0182 BFGS: 1162 14:23:01 0.063155 0.0178 BFGS: 1163 14:23:01 0.060447 0.0174 BFGS: 1164 14:23:01 0.057802 0.0171 BFGS: 1165 14:23:01 0.055219 0.0167 BFGS: 1166 14:23:01 0.052699 0.0163 BFGS: 1167 14:23:01 0.050241 0.0159 BFGS: 1168 14:23:01 0.047846 0.0155 BFGS: 1169 14:23:01 0.045512 0.0151 BFGS: 1170 14:23:01 0.043240 0.0148 BFGS: 1171 14:23:01 0.041030 0.0144 BFGS: 1172 14:23:01 0.038882 0.0140 BFGS: 1173 14:23:01 0.036795 0.0136 BFGS: 1174 14:23:01 0.034769 0.0132 BFGS: 1175 14:23:01 0.032805 0.0128 BFGS: 1176 14:23:01 0.030902 0.0125 BFGS: 1177 14:23:01 0.029059 0.0121 BFGS: 1178 14:23:01 0.027278 0.0117 BFGS: 1179 14:23:01 0.025557 0.0113 BFGS: 1180 14:23:02 0.023897 0.0110 BFGS: 1181 14:23:02 0.022297 0.0106 BFGS: 1182 14:23:02 0.020758 0.0103 BFGS: 1183 14:23:02 0.019279 0.0103 BFGS: 1184 14:23:02 0.017859 0.0103 BFGS: 1185 14:23:02 0.016500 0.0103 BFGS: 1186 14:23:02 0.015200 0.0103 BFGS: 1187 14:23:02 0.013960 0.0103 BFGS: 1188 14:23:02 0.012779 0.0103 BFGS: 1189 14:23:02 0.011657 0.0103 BFGS: 1190 14:23:02 0.010594 0.0103 BFGS: 1191 14:23:02 0.009591 0.0102 BFGS: 1192 14:23:02 0.008645 0.0102 BFGS: 1193 14:23:02 0.007759 0.0102 BFGS: 1194 14:23:02 0.006930 0.0101 BFGS: 1195 14:23:02 0.006160 0.0100 BFGS: 1196 14:23:02 0.005447 0.0100 BFGS: 1197 14:23:02 0.004792 0.0099 BFGS: 1198 14:23:02 0.004194 0.0098 BFGS: 1199 14:23:02 0.003653 0.0097 BFGS: 1200 14:23:02 0.003169 0.0096 BFGS: 1201 14:23:03 0.002741 0.0095 BFGS: 1202 14:23:03 0.002368 0.0093 BFGS: 1203 14:23:03 0.002051 0.0091 BFGS: 1204 14:23:03 0.001785 0.0090 BFGS: 1205 14:23:03 0.001549 0.0088 BFGS: 1206 14:23:03 0.001341 0.0085 BFGS: 1207 14:23:03 0.001151 0.0083 BFGS: 1208 14:23:03 0.000978 0.0080 BFGS: 1209 14:23:03 0.000822 0.0078 BFGS: 1210 14:23:03 0.000684 0.0075 BFGS: 1211 14:23:03 0.000563 0.0072 BFGS: 1212 14:23:03 0.000459 0.0069 BFGS: 1213 14:23:03 0.000373 0.0066 BFGS: 1214 14:23:03 0.000302 0.0062 BFGS: 1215 14:23:03 0.000239 0.0055 BFGS: 1216 14:23:03 0.000184 0.0048 BFGS: 1217 14:23:03 0.000136 0.0042 BFGS: 1218 14:23:03 0.000095 0.0035 BFGS: 1219 14:23:03 0.000062 0.0028 BFGS: 1220 14:23:03 0.000035 0.0021 BFGS: 1221 14:23:04 0.000016 0.0014 BFGS: 1222 14:23:04 0.000005 0.0008 BFGS: 1223 14:23:04 0.000000 0.0001 BFGS: 1224 14:23:04 0.000000 0.0000 BFGS: 1225 14:23:04 -0.000000 0.0000 Minimization converged after 1225 steps. Maximum force component: 1.5195833863846382e-12 eV/Angstrom Maximum stress component: 2.8548951987528488e-15 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'] basis = [[2.50000000e-01 9.70092032e-34 5.00000000e-01] [7.50000000e-01 3.10429450e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 8.08410027e-34] [5.00000000e-01 7.50000000e-01 4.33307774e-33] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.46915121e-33 5.00000000e-01 7.50000000e-01] [6.83355660e-01 6.83355660e-01 6.83355660e-01] [3.16644340e-01 3.16644340e-01 6.83355660e-01] [3.16644340e-01 6.83355660e-01 3.16644340e-01] [6.83355660e-01 3.16644340e-01 3.16644340e-01] [1.83355660e-01 1.83355660e-01 8.16644340e-01] [8.16644340e-01 8.16644340e-01 8.16644340e-01] [1.83355660e-01 8.16644340e-01 1.83355660e-01] [8.16644340e-01 1.83355660e-01 1.83355660e-01] [3.16644340e-01 3.16644340e-01 3.16644340e-01] [6.83355660e-01 6.83355660e-01 3.16644340e-01] [6.83355660e-01 3.16644340e-01 6.83355660e-01] [3.16644340e-01 6.83355660e-01 6.83355660e-01] [8.16644340e-01 8.16644340e-01 1.83355660e-01] [1.83355660e-01 1.83355660e-01 1.83355660e-01] [8.16644340e-01 1.83355660e-01 8.16644340e-01] [1.83355660e-01 8.16644340e-01 8.16644340e-01] [0.00000000e+00 3.07962388e-01 1.16683949e-01] [0.00000000e+00 6.92037612e-01 1.16683949e-01] [2.38919167e-34 3.07962388e-01 8.83316051e-01] [2.55618455e-34 6.92037612e-01 8.83316051e-01] [1.16683949e-01 0.00000000e+00 3.07962388e-01] [1.16683949e-01 1.87551126e-33 6.92037612e-01] [8.83316051e-01 3.23364011e-35 3.07962388e-01] [8.83316051e-01 3.62167692e-33 6.92037612e-01] [3.07962388e-01 1.16683949e-01 8.08410027e-35] [6.92037612e-01 1.16683949e-01 1.13177404e-34] [3.07962388e-01 8.83316051e-01 0.00000000e+00] [6.92037612e-01 8.83316051e-01 0.00000000e+00] [8.07962388e-01 5.00000000e-01 3.83316051e-01] [1.92037612e-01 5.00000000e-01 3.83316051e-01] [8.07962388e-01 5.00000000e-01 6.16683949e-01] [1.92037612e-01 5.00000000e-01 6.16683949e-01] [5.00000000e-01 6.16683949e-01 1.92037612e-01] [5.00000000e-01 6.16683949e-01 8.07962388e-01] [5.00000000e-01 3.83316051e-01 1.92037612e-01] [5.00000000e-01 3.83316051e-01 8.07962388e-01] [6.16683949e-01 8.07962388e-01 5.00000000e-01] [6.16683949e-01 1.92037612e-01 5.00000000e-01] [3.83316051e-01 8.07962388e-01 5.00000000e-01] [3.83316051e-01 1.92037612e-01 5.00000000e-01]] cellpar = Cell([[23.823677109611506, -2.766247013600005e-31, 4.4816641173867665e-32], [-1.6263612231594722e-31, 23.823677109611506, 1.7766878558670543e-17], [-4.231160780402376e-32, 1.7766878558670605e-17, 23.823677109611506]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.51958339e-12 -1.51958339e-12 -1.51958339e-12] [ 1.51958339e-12 1.51958339e-12 -1.51958339e-12] [ 1.51958339e-12 -1.51958339e-12 1.51958339e-12] [-1.51958339e-12 1.51958339e-12 1.51958339e-12] [-1.51958339e-12 -1.51958339e-12 1.51958339e-12] [ 1.51958339e-12 1.51958339e-12 1.51958339e-12] [-1.51958339e-12 1.51958339e-12 -1.51958339e-12] [ 1.51958339e-12 -1.51958339e-12 -1.51958339e-12] [ 1.51958339e-12 1.51958339e-12 1.51958339e-12] [-1.51958339e-12 -1.51958339e-12 1.51958339e-12] [-1.51958339e-12 1.51958339e-12 -1.51958339e-12] [ 1.51958339e-12 -1.51958339e-12 -1.51958339e-12] [ 1.51958339e-12 1.51958339e-12 -1.51958339e-12] [-1.51958339e-12 -1.51958339e-12 -1.51958339e-12] [ 1.51958339e-12 -1.51958339e-12 1.51958339e-12] [-1.51958339e-12 1.51958339e-12 1.51958339e-12] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.85489520e-15 -2.85489520e-15 -2.85489520e-15 -6.29822089e-34 -1.13110167e-37 -1.14839669e-55] energy per atom = -1.4481169886415085e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0