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 16:39:17 155.749262 4.253228 BFGS: 1 16:39:19 155.015118 4.230471 BFGS: 2 16:39:19 154.289355 4.207941 BFGS: 3 16:39:19 153.571607 4.185513 BFGS: 4 16:39:19 152.861560 4.163477 BFGS: 5 16:39:19 152.158918 4.141878 BFGS: 6 16:39:19 151.463437 4.120401 BFGS: 7 16:39:19 150.774827 4.099837 BFGS: 8 16:39:19 150.092734 4.079725 BFGS: 9 16:39:19 149.416795 4.061116 BFGS: 10 16:39:19 148.746393 4.042987 BFGS: 11 16:39:19 148.081343 4.024930 BFGS: 12 16:39:19 147.421519 4.006946 BFGS: 13 16:39:19 146.766800 3.989033 BFGS: 14 16:39:19 146.117071 3.971191 BFGS: 15 16:39:19 145.472219 3.953419 BFGS: 16 16:39:19 144.832140 3.935717 BFGS: 17 16:39:19 144.196732 3.918083 BFGS: 18 16:39:19 143.565896 3.900518 BFGS: 19 16:39:19 142.939539 3.883020 BFGS: 20 16:39:20 142.317570 3.865588 BFGS: 21 16:39:20 141.699904 3.848244 BFGS: 22 16:39:20 141.086416 3.831680 BFGS: 23 16:39:20 140.477022 3.815184 BFGS: 24 16:39:20 139.871642 3.798755 BFGS: 25 16:39:20 139.270197 3.782392 BFGS: 26 16:39:20 138.672612 3.766094 BFGS: 27 16:39:20 138.078815 3.749861 BFGS: 28 16:39:20 137.488738 3.733693 BFGS: 29 16:39:20 136.902315 3.717587 BFGS: 30 16:39:20 136.319481 3.701545 BFGS: 31 16:39:20 135.740176 3.685564 BFGS: 32 16:39:20 135.164342 3.669645 BFGS: 33 16:39:20 134.591921 3.653787 BFGS: 34 16:39:20 134.022860 3.637990 BFGS: 35 16:39:20 133.457107 3.622252 BFGS: 36 16:39:20 132.894611 3.606573 BFGS: 37 16:39:20 132.335325 3.590954 BFGS: 38 16:39:20 131.779165 3.576094 BFGS: 39 16:39:20 131.225976 3.561598 BFGS: 40 16:39:20 130.675707 3.547157 BFGS: 41 16:39:20 130.128317 3.532769 BFGS: 42 16:39:20 129.583766 3.518435 BFGS: 43 16:39:20 129.042016 3.504155 BFGS: 44 16:39:20 128.503029 3.489926 BFGS: 45 16:39:20 127.966770 3.475750 BFGS: 46 16:39:20 127.433205 3.461626 BFGS: 47 16:39:20 126.902301 3.447552 BFGS: 48 16:39:20 126.374026 3.433530 BFGS: 49 16:39:20 125.848351 3.419558 BFGS: 50 16:39:21 125.325246 3.405636 BFGS: 51 16:39:21 124.804683 3.391764 BFGS: 52 16:39:21 124.286633 3.377941 BFGS: 53 16:39:21 123.771062 3.364528 BFGS: 54 16:39:21 123.257902 3.351496 BFGS: 55 16:39:21 122.747123 3.338512 BFGS: 56 16:39:21 122.238700 3.325574 BFGS: 57 16:39:21 121.732607 3.312682 BFGS: 58 16:39:21 121.228823 3.299837 BFGS: 59 16:39:21 120.727323 3.287037 BFGS: 60 16:39:22 120.228087 3.274283 BFGS: 61 16:39:22 119.731092 3.261574 BFGS: 62 16:39:22 119.236319 3.248910 BFGS: 63 16:39:22 118.743746 3.236291 BFGS: 64 16:39:22 118.253355 3.223716 BFGS: 65 16:39:22 117.765127 3.211186 BFGS: 66 16:39:22 117.279042 3.198699 BFGS: 67 16:39:22 116.795085 3.186257 BFGS: 68 16:39:22 116.313236 3.173857 BFGS: 69 16:39:22 115.833479 3.161501 BFGS: 70 16:39:22 115.355796 3.149241 BFGS: 71 16:39:22 114.880158 3.137086 BFGS: 72 16:39:22 114.406547 3.124973 BFGS: 73 16:39:22 113.934947 3.112901 BFGS: 74 16:39:22 113.465345 3.100871 BFGS: 75 16:39:22 112.997726 3.088883 BFGS: 76 16:39:22 112.532075 3.076935 BFGS: 77 16:39:22 112.068379 3.065029 BFGS: 78 16:39:22 111.606625 3.053163 BFGS: 79 16:39:22 111.146800 3.041338 BFGS: 80 16:39:22 110.688890 3.029553 BFGS: 81 16:39:22 110.232884 3.017808 BFGS: 82 16:39:22 109.778770 3.006103 BFGS: 83 16:39:22 109.326535 2.994438 BFGS: 84 16:39:22 108.876168 2.982812 BFGS: 85 16:39:22 108.427658 2.971226 BFGS: 86 16:39:22 107.980994 2.959678 BFGS: 87 16:39:22 107.536164 2.948169 BFGS: 88 16:39:22 107.093158 2.936699 BFGS: 89 16:39:22 106.651966 2.925267 BFGS: 90 16:39:22 106.212577 2.913874 BFGS: 91 16:39:22 105.774982 2.902518 BFGS: 92 16:39:22 105.339170 2.891201 BFGS: 93 16:39:22 104.905132 2.879921 BFGS: 94 16:39:22 104.472860 2.868678 BFGS: 95 16:39:22 104.042342 2.857473 BFGS: 96 16:39:22 103.613571 2.846305 BFGS: 97 16:39:22 103.186537 2.835174 BFGS: 98 16:39:22 102.761231 2.824079 BFGS: 99 16:39:22 102.337646 2.813022 BFGS: 100 16:39:23 101.915772 2.802000 BFGS: 101 16:39:23 101.495602 2.791015 BFGS: 102 16:39:23 101.077126 2.780065 BFGS: 103 16:39:23 100.660338 2.769152 BFGS: 104 16:39:23 100.245229 2.758274 BFGS: 105 16:39:23 99.831791 2.747432 BFGS: 106 16:39:23 99.420017 2.736625 BFGS: 107 16:39:23 99.009899 2.725853 BFGS: 108 16:39:23 98.601430 2.715116 BFGS: 109 16:39:23 98.194603 2.704414 BFGS: 110 16:39:23 97.789409 2.693747 BFGS: 111 16:39:23 97.385843 2.683114 BFGS: 112 16:39:23 96.983897 2.672516 BFGS: 113 16:39:23 96.583564 2.661951 BFGS: 114 16:39:23 96.184838 2.651421 BFGS: 115 16:39:23 95.787712 2.640924 BFGS: 116 16:39:23 95.392179 2.630462 BFGS: 117 16:39:23 94.998232 2.620032 BFGS: 118 16:39:23 94.605865 2.609637 BFGS: 119 16:39:23 94.215073 2.599274 BFGS: 120 16:39:23 93.825848 2.588945 BFGS: 121 16:39:23 93.438184 2.578648 BFGS: 122 16:39:23 93.052075 2.568384 BFGS: 123 16:39:23 92.667516 2.558153 BFGS: 124 16:39:23 92.284499 2.547954 BFGS: 125 16:39:23 91.903020 2.537788 BFGS: 126 16:39:23 91.523072 2.527654 BFGS: 127 16:39:23 91.144650 2.517552 BFGS: 128 16:39:23 90.767748 2.507481 BFGS: 129 16:39:23 90.392360 2.497443 BFGS: 130 16:39:23 90.018480 2.487436 BFGS: 131 16:39:23 89.646103 2.477460 BFGS: 132 16:39:23 89.275225 2.467516 BFGS: 133 16:39:23 88.905838 2.457603 BFGS: 134 16:39:23 88.537938 2.447722 BFGS: 135 16:39:23 88.171519 2.437871 BFGS: 136 16:39:23 87.806576 2.428050 BFGS: 137 16:39:23 87.443105 2.418261 BFGS: 138 16:39:23 87.081099 2.408502 BFGS: 139 16:39:23 86.720554 2.398773 BFGS: 140 16:39:23 86.361465 2.389075 BFGS: 141 16:39:23 86.003826 2.379406 BFGS: 142 16:39:23 85.647632 2.369768 BFGS: 143 16:39:23 85.292880 2.360160 BFGS: 144 16:39:23 84.939562 2.350581 BFGS: 145 16:39:23 84.587676 2.341032 BFGS: 146 16:39:23 84.237216 2.331512 BFGS: 147 16:39:23 83.888177 2.322021 BFGS: 148 16:39:24 83.540555 2.312560 BFGS: 149 16:39:24 83.194345 2.303128 BFGS: 150 16:39:24 82.849542 2.293725 BFGS: 151 16:39:24 82.506141 2.284350 BFGS: 152 16:39:24 82.164138 2.275005 BFGS: 153 16:39:24 81.823529 2.265687 BFGS: 154 16:39:24 81.484309 2.256399 BFGS: 155 16:39:24 81.146473 2.247138 BFGS: 156 16:39:24 80.810017 2.237906 BFGS: 157 16:39:24 80.474936 2.228702 BFGS: 158 16:39:24 80.141227 2.219526 BFGS: 159 16:39:24 79.808885 2.210378 BFGS: 160 16:39:24 79.477905 2.201257 BFGS: 161 16:39:24 79.148283 2.192165 BFGS: 162 16:39:24 78.820015 2.183099 BFGS: 163 16:39:24 78.493097 2.174061 BFGS: 164 16:39:24 78.167524 2.165051 BFGS: 165 16:39:24 77.843292 2.156067 BFGS: 166 16:39:24 77.520398 2.147111 BFGS: 167 16:39:24 77.198837 2.138181 BFGS: 168 16:39:24 76.878604 2.129278 BFGS: 169 16:39:24 76.559696 2.120402 BFGS: 170 16:39:24 76.242109 2.111553 BFGS: 171 16:39:24 75.925839 2.102730 BFGS: 172 16:39:24 75.610882 2.093933 BFGS: 173 16:39:24 75.297233 2.085163 BFGS: 174 16:39:24 74.984889 2.076419 BFGS: 175 16:39:24 74.673846 2.067701 BFGS: 176 16:39:24 74.364100 2.059009 BFGS: 177 16:39:24 74.055647 2.050342 BFGS: 178 16:39:24 73.748483 2.041702 BFGS: 179 16:39:24 73.442604 2.033087 BFGS: 180 16:39:24 73.138007 2.024497 BFGS: 181 16:39:24 72.834688 2.015933 BFGS: 182 16:39:24 72.532643 2.007395 BFGS: 183 16:39:24 72.231868 1.998881 BFGS: 184 16:39:24 71.932359 1.990393 BFGS: 185 16:39:24 71.634114 1.981930 BFGS: 186 16:39:24 71.337127 1.973491 BFGS: 187 16:39:24 71.041396 1.965078 BFGS: 188 16:39:24 70.746916 1.956689 BFGS: 189 16:39:24 70.453684 1.948324 BFGS: 190 16:39:24 70.161697 1.939985 BFGS: 191 16:39:24 69.870951 1.931669 BFGS: 192 16:39:24 69.581442 1.923378 BFGS: 193 16:39:24 69.293167 1.915111 BFGS: 194 16:39:25 69.006122 1.906868 BFGS: 195 16:39:25 68.720304 1.898650 BFGS: 196 16:39:25 68.435709 1.890455 BFGS: 197 16:39:25 68.152333 1.882284 BFGS: 198 16:39:25 67.870174 1.874137 BFGS: 199 16:39:25 67.589227 1.866013 BFGS: 200 16:39:25 67.309489 1.857913 BFGS: 201 16:39:25 67.030958 1.849837 BFGS: 202 16:39:25 66.753628 1.841783 BFGS: 203 16:39:25 66.477498 1.833753 BFGS: 204 16:39:25 66.202563 1.825747 BFGS: 205 16:39:25 65.928821 1.817763 BFGS: 206 16:39:25 65.656267 1.809802 BFGS: 207 16:39:25 65.384899 1.801864 BFGS: 208 16:39:25 65.114714 1.793949 BFGS: 209 16:39:25 64.845707 1.786057 BFGS: 210 16:39:25 64.577875 1.778188 BFGS: 211 16:39:25 64.311217 1.770341 BFGS: 212 16:39:25 64.045727 1.762516 BFGS: 213 16:39:25 63.781403 1.754714 BFGS: 214 16:39:25 63.518242 1.746934 BFGS: 215 16:39:25 63.256240 1.739176 BFGS: 216 16:39:25 62.995394 1.731441 BFGS: 217 16:39:25 62.735701 1.723727 BFGS: 218 16:39:25 62.477158 1.716035 BFGS: 219 16:39:25 62.219761 1.708366 BFGS: 220 16:39:25 61.963509 1.700718 BFGS: 221 16:39:25 61.708396 1.693091 BFGS: 222 16:39:25 61.454421 1.685487 BFGS: 223 16:39:26 61.201579 1.677904 BFGS: 224 16:39:26 60.949869 1.670342 BFGS: 225 16:39:26 60.699286 1.662802 BFGS: 226 16:39:26 60.449829 1.655282 BFGS: 227 16:39:26 60.201493 1.647785 BFGS: 228 16:39:26 59.954275 1.640308 BFGS: 229 16:39:26 59.708174 1.632852 BFGS: 230 16:39:26 59.463185 1.625417 BFGS: 231 16:39:26 59.219305 1.618004 BFGS: 232 16:39:26 58.976532 1.610611 BFGS: 233 16:39:26 58.734863 1.603238 BFGS: 234 16:39:26 58.494294 1.595887 BFGS: 235 16:39:26 58.254823 1.588555 BFGS: 236 16:39:26 58.016447 1.581245 BFGS: 237 16:39:26 57.779162 1.573955 BFGS: 238 16:39:26 57.542966 1.566685 BFGS: 239 16:39:26 57.307856 1.559435 BFGS: 240 16:39:26 57.073829 1.552206 BFGS: 241 16:39:26 56.840882 1.544996 BFGS: 242 16:39:26 56.609012 1.537807 BFGS: 243 16:39:26 56.378216 1.530638 BFGS: 244 16:39:26 56.148491 1.523488 BFGS: 245 16:39:26 55.919835 1.516359 BFGS: 246 16:39:26 55.692245 1.509249 BFGS: 247 16:39:26 55.465717 1.502159 BFGS: 248 16:39:26 55.240250 1.495088 BFGS: 249 16:39:26 55.015839 1.488037 BFGS: 250 16:39:26 54.792483 1.481005 BFGS: 251 16:39:26 54.570178 1.473993 BFGS: 252 16:39:26 54.348923 1.467000 BFGS: 253 16:39:26 54.128713 1.460026 BFGS: 254 16:39:26 53.909546 1.453072 BFGS: 255 16:39:26 53.691419 1.446136 BFGS: 256 16:39:26 53.474330 1.439220 BFGS: 257 16:39:26 53.258277 1.432322 BFGS: 258 16:39:26 53.043255 1.425443 BFGS: 259 16:39:26 52.829263 1.418584 BFGS: 260 16:39:27 52.616297 1.411742 BFGS: 261 16:39:27 52.404355 1.404920 BFGS: 262 16:39:27 52.193435 1.398116 BFGS: 263 16:39:27 51.983534 1.391331 BFGS: 264 16:39:27 51.774648 1.384564 BFGS: 265 16:39:27 51.566775 1.377816 BFGS: 266 16:39:27 51.359914 1.371086 BFGS: 267 16:39:27 51.154060 1.364374 BFGS: 268 16:39:27 50.949211 1.357680 BFGS: 269 16:39:27 50.745365 1.351005 BFGS: 270 16:39:27 50.542520 1.344348 BFGS: 271 16:39:27 50.340671 1.337708 BFGS: 272 16:39:27 50.139818 1.331087 BFGS: 273 16:39:27 49.939956 1.324483 BFGS: 274 16:39:27 49.741084 1.317898 BFGS: 275 16:39:27 49.543199 1.311421 BFGS: 276 16:39:27 49.346256 1.305407 BFGS: 277 16:39:27 49.150246 1.299412 BFGS: 278 16:39:27 48.955165 1.293435 BFGS: 279 16:39:27 48.761009 1.287475 BFGS: 280 16:39:27 48.567773 1.281534 BFGS: 281 16:39:27 48.375454 1.275611 BFGS: 282 16:39:27 48.184049 1.269706 BFGS: 283 16:39:27 47.993553 1.263818 BFGS: 284 16:39:27 47.803963 1.257948 BFGS: 285 16:39:27 47.615274 1.252095 BFGS: 286 16:39:27 47.427485 1.246260 BFGS: 287 16:39:27 47.240590 1.240443 BFGS: 288 16:39:27 47.054587 1.234642 BFGS: 289 16:39:27 46.869472 1.228859 BFGS: 290 16:39:27 46.685242 1.223093 BFGS: 291 16:39:28 46.501893 1.217343 BFGS: 292 16:39:28 46.319422 1.211611 BFGS: 293 16:39:28 46.137826 1.205896 BFGS: 294 16:39:28 45.957102 1.200197 BFGS: 295 16:39:28 45.777245 1.194515 BFGS: 296 16:39:28 45.598254 1.188849 BFGS: 297 16:39:28 45.420125 1.183200 BFGS: 298 16:39:28 45.242855 1.177567 BFGS: 299 16:39:28 45.066440 1.171951 BFGS: 300 16:39:28 44.890879 1.166351 BFGS: 301 16:39:28 44.716167 1.160767 BFGS: 302 16:39:28 44.542301 1.155199 BFGS: 303 16:39:28 44.369280 1.149648 BFGS: 304 16:39:28 44.197099 1.144112 BFGS: 305 16:39:28 44.025757 1.138592 BFGS: 306 16:39:28 43.855250 1.133088 BFGS: 307 16:39:28 43.685574 1.127600 BFGS: 308 16:39:28 43.516729 1.122127 BFGS: 309 16:39:28 43.348710 1.116670 BFGS: 310 16:39:28 43.181515 1.111229 BFGS: 311 16:39:28 43.015141 1.105802 BFGS: 312 16:39:28 42.849585 1.100392 BFGS: 313 16:39:28 42.684844 1.095038 BFGS: 314 16:39:28 42.520900 1.089805 BFGS: 315 16:39:28 42.357742 1.084586 BFGS: 316 16:39:28 42.195368 1.079381 BFGS: 317 16:39:29 42.033777 1.074190 BFGS: 318 16:39:29 41.872966 1.069012 BFGS: 319 16:39:29 41.712933 1.063848 BFGS: 320 16:39:29 41.553676 1.058697 BFGS: 321 16:39:29 41.395192 1.053560 BFGS: 322 16:39:29 41.237481 1.048436 BFGS: 323 16:39:29 41.080539 1.043326 BFGS: 324 16:39:29 40.924365 1.038229 BFGS: 325 16:39:29 40.768956 1.033145 BFGS: 326 16:39:29 40.614311 1.028075 BFGS: 327 16:39:29 40.460427 1.023018 BFGS: 328 16:39:29 40.307303 1.017974 BFGS: 329 16:39:29 40.154936 1.012943 BFGS: 330 16:39:29 40.003323 1.007974 BFGS: 331 16:39:29 39.852436 1.003258 BFGS: 332 16:39:29 39.702255 0.998555 BFGS: 333 16:39:29 39.552778 0.993864 BFGS: 334 16:39:29 39.404003 0.989186 BFGS: 335 16:39:29 39.255929 0.984521 BFGS: 336 16:39:29 39.108554 0.979868 BFGS: 337 16:39:29 38.961875 0.975227 BFGS: 338 16:39:29 38.815890 0.970599 BFGS: 339 16:39:29 38.670599 0.965983 BFGS: 340 16:39:29 38.525998 0.961380 BFGS: 341 16:39:30 38.382086 0.956788 BFGS: 342 16:39:30 38.238862 0.952209 BFGS: 343 16:39:30 38.096323 0.947642 BFGS: 344 16:39:30 37.954467 0.943087 BFGS: 345 16:39:30 37.813293 0.938544 BFGS: 346 16:39:30 37.672799 0.934012 BFGS: 347 16:39:30 37.532983 0.929493 BFGS: 348 16:39:30 37.393844 0.924985 BFGS: 349 16:39:30 37.255379 0.920489 BFGS: 350 16:39:30 37.117586 0.916005 BFGS: 351 16:39:30 36.980465 0.911532 BFGS: 352 16:39:30 36.844013 0.907071 BFGS: 353 16:39:30 36.708229 0.902622 BFGS: 354 16:39:30 36.573111 0.898184 BFGS: 355 16:39:30 36.438656 0.893757 BFGS: 356 16:39:30 36.304864 0.889342 BFGS: 357 16:39:30 36.171731 0.885080 BFGS: 358 16:39:31 36.039204 0.881203 BFGS: 359 16:39:31 35.907266 0.877337 BFGS: 360 16:39:31 35.775915 0.873483 BFGS: 361 16:39:31 35.645146 0.869641 BFGS: 362 16:39:31 35.514959 0.865810 BFGS: 363 16:39:31 35.385348 0.861991 BFGS: 364 16:39:31 35.256313 0.858183 BFGS: 365 16:39:31 35.127851 0.854386 BFGS: 366 16:39:31 34.999958 0.850601 BFGS: 367 16:39:31 34.872633 0.846826 BFGS: 368 16:39:31 34.745874 0.843063 BFGS: 369 16:39:31 34.619677 0.839312 BFGS: 370 16:39:31 34.494040 0.835571 BFGS: 371 16:39:31 34.368962 0.831841 BFGS: 372 16:39:31 34.244441 0.828122 BFGS: 373 16:39:31 34.120473 0.824413 BFGS: 374 16:39:32 33.997057 0.820716 BFGS: 375 16:39:32 33.874191 0.817030 BFGS: 376 16:39:32 33.751873 0.813354 BFGS: 377 16:39:32 33.630101 0.809688 BFGS: 378 16:39:32 33.508872 0.806034 BFGS: 379 16:39:32 33.388186 0.802390 BFGS: 380 16:39:32 33.268040 0.798756 BFGS: 381 16:39:32 33.148431 0.795133 BFGS: 382 16:39:32 33.029360 0.791520 BFGS: 383 16:39:32 32.910823 0.787917 BFGS: 384 16:39:32 32.792818 0.784325 BFGS: 385 16:39:32 32.675345 0.780743 BFGS: 386 16:39:32 32.558400 0.777171 BFGS: 387 16:39:32 32.441984 0.773610 BFGS: 388 16:39:32 32.326093 0.770058 BFGS: 389 16:39:33 32.210726 0.766516 BFGS: 390 16:39:33 32.095882 0.762985 BFGS: 391 16:39:33 31.981559 0.759463 BFGS: 392 16:39:33 31.867755 0.755951 BFGS: 393 16:39:33 31.754468 0.752449 BFGS: 394 16:39:33 31.641698 0.748957 BFGS: 395 16:39:33 31.529442 0.745475 BFGS: 396 16:39:33 31.417699 0.742002 BFGS: 397 16:39:33 31.306467 0.738539 BFGS: 398 16:39:33 31.195743 0.735209 BFGS: 399 16:39:33 31.085467 0.732309 BFGS: 400 16:39:33 30.975608 0.729418 BFGS: 401 16:39:33 30.866165 0.726538 BFGS: 402 16:39:33 30.757136 0.723667 BFGS: 403 16:39:33 30.648518 0.720806 BFGS: 404 16:39:34 30.540311 0.717954 BFGS: 405 16:39:34 30.432512 0.715113 BFGS: 406 16:39:34 30.325120 0.712281 BFGS: 407 16:39:34 30.218133 0.709458 BFGS: 408 16:39:34 30.111550 0.706645 BFGS: 409 16:39:34 30.005368 0.703841 BFGS: 410 16:39:34 29.899587 0.701047 BFGS: 411 16:39:34 29.794204 0.698262 BFGS: 412 16:39:34 29.689219 0.695486 BFGS: 413 16:39:34 29.584629 0.692719 BFGS: 414 16:39:34 29.480433 0.689961 BFGS: 415 16:39:34 29.376630 0.687212 BFGS: 416 16:39:34 29.273218 0.684473 BFGS: 417 16:39:34 29.170195 0.681742 BFGS: 418 16:39:34 29.067561 0.679020 BFGS: 419 16:39:34 28.965315 0.676307 BFGS: 420 16:39:34 28.863418 0.674196 BFGS: 421 16:39:34 28.761819 0.672191 BFGS: 422 16:39:34 28.660517 0.670191 BFGS: 423 16:39:34 28.559511 0.668195 BFGS: 424 16:39:34 28.458800 0.666205 BFGS: 425 16:39:34 28.358384 0.664219 BFGS: 426 16:39:34 28.258262 0.662239 BFGS: 427 16:39:34 28.158433 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960 16:39:55 2.047170 0.108833 BFGS: 961 16:39:55 2.029630 0.108309 BFGS: 962 16:39:55 2.012172 0.107785 BFGS: 963 16:39:55 1.994797 0.107262 BFGS: 964 16:39:55 1.977504 0.106739 BFGS: 965 16:39:55 1.960294 0.106218 BFGS: 966 16:39:55 1.943166 0.105698 BFGS: 967 16:39:55 1.926120 0.105178 BFGS: 968 16:39:55 1.909157 0.104660 BFGS: 969 16:39:55 1.892275 0.104142 BFGS: 970 16:39:55 1.875476 0.103625 BFGS: 971 16:39:55 1.858758 0.103109 BFGS: 972 16:39:55 1.842123 0.102593 BFGS: 973 16:39:55 1.825569 0.102079 BFGS: 974 16:39:56 1.809097 0.101565 BFGS: 975 16:39:56 1.792706 0.101053 BFGS: 976 16:39:56 1.776398 0.100541 BFGS: 977 16:39:56 1.760170 0.100030 BFGS: 978 16:39:56 1.744024 0.099520 BFGS: 979 16:39:56 1.727960 0.099010 BFGS: 980 16:39:56 1.711976 0.098502 BFGS: 981 16:39:56 1.696074 0.097994 BFGS: 982 16:39:56 1.680253 0.097487 BFGS: 983 16:39:56 1.664513 0.096981 BFGS: 984 16:39:56 1.648854 0.096476 BFGS: 985 16:39:56 1.633275 0.095972 BFGS: 986 16:39:56 1.617778 0.095468 BFGS: 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0.035405 BFGS: 1119 16:40:02 0.240493 0.034993 BFGS: 1120 16:40:02 0.234982 0.034582 BFGS: 1121 16:40:02 0.229539 0.034172 BFGS: 1122 16:40:02 0.224163 0.033762 BFGS: 1123 16:40:02 0.218855 0.033353 BFGS: 1124 16:40:02 0.213614 0.032944 BFGS: 1125 16:40:02 0.208440 0.032536 BFGS: 1126 16:40:02 0.203333 0.032129 BFGS: 1127 16:40:02 0.198293 0.031722 BFGS: 1128 16:40:02 0.193319 0.031316 BFGS: 1129 16:40:02 0.188413 0.030910 BFGS: 1130 16:40:02 0.183573 0.030505 BFGS: 1131 16:40:02 0.178799 0.030100 BFGS: 1132 16:40:02 0.174092 0.029696 BFGS: 1133 16:40:02 0.169451 0.029293 BFGS: 1134 16:40:02 0.164876 0.028890 BFGS: 1135 16:40:02 0.160367 0.028488 BFGS: 1136 16:40:02 0.155924 0.028086 BFGS: 1137 16:40:02 0.151546 0.027685 BFGS: 1138 16:40:02 0.147235 0.027284 BFGS: 1139 16:40:02 0.142988 0.026884 BFGS: 1140 16:40:02 0.138808 0.026485 BFGS: 1141 16:40:02 0.134692 0.026086 BFGS: 1142 16:40:02 0.130642 0.025687 BFGS: 1143 16:40:02 0.126657 0.025290 BFGS: 1144 16:40:02 0.122737 0.024892 BFGS: 1145 16:40:02 0.118882 0.024496 BFGS: 1146 16:40:02 0.115091 0.024100 BFGS: 1147 16:40:02 0.111366 0.023704 BFGS: 1148 16:40:02 0.107704 0.023309 BFGS: 1149 16:40:02 0.104107 0.022915 BFGS: 1150 16:40:03 0.100575 0.022521 BFGS: 1151 16:40:03 0.097106 0.022127 BFGS: 1152 16:40:03 0.093702 0.021735 BFGS: 1153 16:40:03 0.090361 0.021342 BFGS: 1154 16:40:03 0.087085 0.020951 BFGS: 1155 16:40:03 0.083872 0.020560 BFGS: 1156 16:40:03 0.080722 0.020169 BFGS: 1157 16:40:03 0.077636 0.019779 BFGS: 1158 16:40:03 0.074614 0.019389 BFGS: 1159 16:40:03 0.071654 0.019000 BFGS: 1160 16:40:03 0.068758 0.018612 BFGS: 1161 16:40:03 0.065925 0.018224 BFGS: 1162 16:40:03 0.063155 0.017836 BFGS: 1163 16:40:03 0.060447 0.017450 BFGS: 1164 16:40:03 0.057802 0.017063 BFGS: 1165 16:40:03 0.055219 0.016677 BFGS: 1166 16:40:03 0.052699 0.016292 BFGS: 1167 16:40:03 0.050241 0.015907 BFGS: 1168 16:40:03 0.047846 0.015523 BFGS: 1169 16:40:03 0.045512 0.015139 BFGS: 1170 16:40:03 0.043240 0.014756 BFGS: 1171 16:40:03 0.041030 0.014373 BFGS: 1172 16:40:03 0.038882 0.013991 BFGS: 1173 16:40:03 0.036795 0.013610 BFGS: 1174 16:40:03 0.034769 0.013228 BFGS: 1175 16:40:03 0.032805 0.012848 BFGS: 1176 16:40:03 0.030902 0.012468 BFGS: 1177 16:40:03 0.029059 0.012088 BFGS: 1178 16:40:03 0.027278 0.011709 BFGS: 1179 16:40:03 0.025557 0.011330 BFGS: 1180 16:40:03 0.023897 0.010952 BFGS: 1181 16:40:03 0.022297 0.010574 BFGS: 1182 16:40:03 0.020758 0.010250 BFGS: 1183 16:40:03 0.019279 0.010271 BFGS: 1184 16:40:03 0.017859 0.010286 BFGS: 1185 16:40:03 0.016500 0.010295 BFGS: 1186 16:40:03 0.015200 0.010300 BFGS: 1187 16:40:03 0.013960 0.010298 BFGS: 1188 16:40:03 0.012779 0.010290 BFGS: 1189 16:40:04 0.011657 0.010276 BFGS: 1190 16:40:04 0.010594 0.010255 BFGS: 1191 16:40:04 0.009591 0.010228 BFGS: 1192 16:40:04 0.008645 0.010193 BFGS: 1193 16:40:04 0.007759 0.010150 BFGS: 1194 16:40:04 0.006930 0.010099 BFGS: 1195 16:40:04 0.006160 0.010040 BFGS: 1196 16:40:04 0.005447 0.009971 BFGS: 1197 16:40:04 0.004792 0.009892 BFGS: 1198 16:40:04 0.004194 0.009803 BFGS: 1199 16:40:04 0.003653 0.009701 BFGS: 1200 16:40:04 0.003169 0.009587 BFGS: 1201 16:40:04 0.002741 0.009458 BFGS: 1202 16:40:04 0.002368 0.009312 BFGS: 1203 16:40:04 0.002051 0.009147 BFGS: 1204 16:40:04 0.001785 0.008959 BFGS: 1205 16:40:04 0.001549 0.008751 BFGS: 1206 16:40:04 0.001341 0.008528 BFGS: 1207 16:40:04 0.001151 0.008293 BFGS: 1208 16:40:04 0.000978 0.008048 BFGS: 1209 16:40:04 0.000822 0.007792 BFGS: 1210 16:40:04 0.000684 0.007524 BFGS: 1211 16:40:04 0.000563 0.007243 BFGS: 1212 16:40:04 0.000459 0.006947 BFGS: 1213 16:40:04 0.000373 0.006632 BFGS: 1214 16:40:04 0.000302 0.006190 BFGS: 1215 16:40:05 0.000239 0.005510 BFGS: 1216 16:40:05 0.000184 0.004830 BFGS: 1217 16:40:05 0.000136 0.004151 BFGS: 1218 16:40:05 0.000095 0.003472 BFGS: 1219 16:40:05 0.000062 0.002794 BFGS: 1220 16:40:05 0.000035 0.002117 BFGS: 1221 16:40:05 0.000016 0.001440 BFGS: 1222 16:40:05 0.000005 0.000763 BFGS: 1223 16:40:05 0.000000 0.000087 BFGS: 1224 16:40:05 0.000000 0.000000 BFGS: 1225 16:40:05 0.000000 0.000000 Minimization converged after 1225 steps. Maximum force component: 1.5194784975108347e-12 eV/Angstrom Maximum stress component: 2.8546981403060752e-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 0.00000000e+00 5.00000000e-01] [7.50000000e-01 8.89251029e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 2.06144557e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.70847743e-34 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] [5.13811249e-34 3.07962388e-01 1.16683949e-01] [0.00000000e+00 6.92037612e-01 1.16683949e-01] [5.15213654e-34 3.07962388e-01 8.83316051e-01] [0.00000000e+00 6.92037612e-01 8.83316051e-01] [1.16683949e-01 8.48830528e-34 3.07962388e-01] [1.16683949e-01 2.18270707e-34 6.92037612e-01] [8.83316051e-01 7.01295698e-34 3.07962388e-01] [8.83316051e-01 7.84157726e-34 6.92037612e-01] [3.07962388e-01 1.16683949e-01 5.56792406e-34] [6.92037612e-01 1.16683949e-01 0.00000000e+00] [3.07962388e-01 8.83316051e-01 1.37429705e-34] [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([[23.82367710961084, 2.1046941315193008e-32, -1.7707380181457987e-31], [-1.6784107542630057e-31, 23.82367710961084, 9.651853508550722e-19], [1.7713715591076786e-31, 9.651853508548623e-19, 23.82367710961084]]) forces = [[ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [-1.5194785e-12 -1.5194785e-12 -1.5194785e-12] [ 1.5194785e-12 1.5194785e-12 -1.5194785e-12] [ 1.5194785e-12 -1.5194785e-12 1.5194785e-12] [-1.5194785e-12 1.5194785e-12 1.5194785e-12] [-1.5194785e-12 -1.5194785e-12 1.5194785e-12] [ 1.5194785e-12 1.5194785e-12 1.5194785e-12] [-1.5194785e-12 1.5194785e-12 -1.5194785e-12] [ 1.5194785e-12 -1.5194785e-12 -1.5194785e-12] [ 1.5194785e-12 1.5194785e-12 1.5194785e-12] [-1.5194785e-12 -1.5194785e-12 1.5194785e-12] [-1.5194785e-12 1.5194785e-12 -1.5194785e-12] [ 1.5194785e-12 -1.5194785e-12 -1.5194785e-12] [ 1.5194785e-12 1.5194785e-12 -1.5194785e-12] [-1.5194785e-12 -1.5194785e-12 -1.5194785e-12] [ 1.5194785e-12 -1.5194785e-12 1.5194785e-12] [-1.5194785e-12 1.5194785e-12 1.5194785e-12] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00]] stress = [-2.85469814e-15 -2.85469814e-15 -2.85469814e-15 -6.25819498e-34 9.04881333e-37 1.98799264e-55] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0