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 15:17:57 155.749262 4.253228 BFGS: 1 15:17:57 155.015118 4.230471 BFGS: 2 15:17:57 154.289355 4.207941 BFGS: 3 15:17:57 153.571607 4.185513 BFGS: 4 15:17:57 152.861560 4.163477 BFGS: 5 15:17:57 152.158918 4.141878 BFGS: 6 15:17:57 151.463437 4.120401 BFGS: 7 15:17:57 150.774827 4.099837 BFGS: 8 15:17:57 150.092734 4.079725 BFGS: 9 15:17:57 149.416795 4.061116 BFGS: 10 15:17:57 148.746393 4.042987 BFGS: 11 15:17:57 148.081343 4.024930 BFGS: 12 15:17:57 147.421519 4.006946 BFGS: 13 15:17:57 146.766800 3.989033 BFGS: 14 15:17:57 146.117071 3.971191 BFGS: 15 15:17:57 145.472219 3.953419 BFGS: 16 15:17:57 144.832140 3.935717 BFGS: 17 15:17:57 144.196732 3.918083 BFGS: 18 15:17:57 143.565896 3.900518 BFGS: 19 15:17:57 142.939539 3.883020 BFGS: 20 15:17:57 142.317570 3.865588 BFGS: 21 15:17:57 141.699904 3.848244 BFGS: 22 15:17:57 141.086416 3.831680 BFGS: 23 15:17:57 140.477022 3.815184 BFGS: 24 15:17:57 139.871642 3.798755 BFGS: 25 15:17:57 139.270197 3.782392 BFGS: 26 15:17:57 138.672612 3.766094 BFGS: 27 15:17:57 138.078815 3.749861 BFGS: 28 15:17:57 137.488738 3.733693 BFGS: 29 15:17:57 136.902315 3.717587 BFGS: 30 15:17:57 136.319481 3.701545 BFGS: 31 15:17:57 135.740176 3.685564 BFGS: 32 15:17:57 135.164342 3.669645 BFGS: 33 15:17:57 134.591921 3.653787 BFGS: 34 15:17:57 134.022860 3.637990 BFGS: 35 15:17:57 133.457107 3.622252 BFGS: 36 15:17:57 132.894611 3.606573 BFGS: 37 15:17:57 132.335325 3.590954 BFGS: 38 15:17:57 131.779165 3.576094 BFGS: 39 15:17:57 131.225976 3.561598 BFGS: 40 15:17:58 130.675707 3.547157 BFGS: 41 15:17:58 130.128317 3.532769 BFGS: 42 15:17:58 129.583766 3.518435 BFGS: 43 15:17:58 129.042016 3.504155 BFGS: 44 15:17:58 128.503029 3.489926 BFGS: 45 15:17:58 127.966770 3.475750 BFGS: 46 15:17:58 127.433205 3.461626 BFGS: 47 15:17:58 126.902301 3.447552 BFGS: 48 15:17:58 126.374026 3.433530 BFGS: 49 15:17:58 125.848351 3.419558 BFGS: 50 15:17:58 125.325246 3.405636 BFGS: 51 15:17:58 124.804683 3.391764 BFGS: 52 15:17:58 124.286633 3.377941 BFGS: 53 15:17:58 123.771062 3.364528 BFGS: 54 15:17:58 123.257902 3.351496 BFGS: 55 15:17:58 122.747123 3.338512 BFGS: 56 15:17:58 122.238700 3.325574 BFGS: 57 15:17:58 121.732607 3.312682 BFGS: 58 15:17:58 121.228823 3.299837 BFGS: 59 15:17:58 120.727323 3.287037 BFGS: 60 15:17:58 120.228087 3.274283 BFGS: 61 15:17:58 119.731092 3.261574 BFGS: 62 15:17:58 119.236319 3.248910 BFGS: 63 15:17:58 118.743746 3.236291 BFGS: 64 15:17:58 118.253355 3.223716 BFGS: 65 15:17:59 117.765127 3.211186 BFGS: 66 15:17:59 117.279042 3.198699 BFGS: 67 15:17:59 116.795085 3.186257 BFGS: 68 15:17:59 116.313236 3.173857 BFGS: 69 15:18:00 115.833479 3.161501 BFGS: 70 15:18:00 115.355796 3.149241 BFGS: 71 15:18:00 114.880158 3.137086 BFGS: 72 15:18:00 114.406547 3.124973 BFGS: 73 15:18:00 113.934947 3.112901 BFGS: 74 15:18:01 113.465345 3.100871 BFGS: 75 15:18:01 112.997726 3.088883 BFGS: 76 15:18:01 112.532075 3.076935 BFGS: 77 15:18:01 112.068379 3.065029 BFGS: 78 15:18:01 111.606625 3.053163 BFGS: 79 15:18:01 111.146800 3.041338 BFGS: 80 15:18:01 110.688890 3.029553 BFGS: 81 15:18:01 110.232884 3.017808 BFGS: 82 15:18:01 109.778770 3.006103 BFGS: 83 15:18:01 109.326535 2.994438 BFGS: 84 15:18:02 108.876168 2.982812 BFGS: 85 15:18:02 108.427658 2.971226 BFGS: 86 15:18:02 107.980994 2.959678 BFGS: 87 15:18:02 107.536164 2.948169 BFGS: 88 15:18:02 107.093158 2.936699 BFGS: 89 15:18:02 106.651966 2.925267 BFGS: 90 15:18:02 106.212577 2.913874 BFGS: 91 15:18:02 105.774982 2.902518 BFGS: 92 15:18:02 105.339170 2.891201 BFGS: 93 15:18:02 104.905132 2.879921 BFGS: 94 15:18:02 104.472860 2.868678 BFGS: 95 15:18:02 104.042342 2.857473 BFGS: 96 15:18:02 103.613571 2.846305 BFGS: 97 15:18:02 103.186537 2.835174 BFGS: 98 15:18:02 102.761231 2.824079 BFGS: 99 15:18:02 102.337646 2.813022 BFGS: 100 15:18:02 101.915772 2.802000 BFGS: 101 15:18:02 101.495602 2.791015 BFGS: 102 15:18:03 101.077126 2.780065 BFGS: 103 15:18:03 100.660338 2.769152 BFGS: 104 15:18:03 100.245229 2.758274 BFGS: 105 15:18:03 99.831791 2.747432 BFGS: 106 15:18:03 99.420017 2.736625 BFGS: 107 15:18:03 99.009899 2.725853 BFGS: 108 15:18:03 98.601430 2.715116 BFGS: 109 15:18:03 98.194603 2.704414 BFGS: 110 15:18:03 97.789409 2.693747 BFGS: 111 15:18:03 97.385843 2.683114 BFGS: 112 15:18:03 96.983897 2.672516 BFGS: 113 15:18:03 96.583564 2.661951 BFGS: 114 15:18:03 96.184838 2.651421 BFGS: 115 15:18:03 95.787712 2.640924 BFGS: 116 15:18:03 95.392179 2.630462 BFGS: 117 15:18:03 94.998232 2.620032 BFGS: 118 15:18:03 94.605865 2.609637 BFGS: 119 15:18:03 94.215073 2.599274 BFGS: 120 15:18:03 93.825848 2.588945 BFGS: 121 15:18:03 93.438184 2.578648 BFGS: 122 15:18:03 93.052075 2.568384 BFGS: 123 15:18:03 92.667516 2.558153 BFGS: 124 15:18:03 92.284499 2.547954 BFGS: 125 15:18:04 91.903020 2.537788 BFGS: 126 15:18:04 91.523072 2.527654 BFGS: 127 15:18:04 91.144650 2.517552 BFGS: 128 15:18:04 90.767748 2.507481 BFGS: 129 15:18:04 90.392360 2.497443 BFGS: 130 15:18:04 90.018480 2.487436 BFGS: 131 15:18:04 89.646103 2.477460 BFGS: 132 15:18:04 89.275225 2.467516 BFGS: 133 15:18:04 88.905838 2.457603 BFGS: 134 15:18:04 88.537938 2.447722 BFGS: 135 15:18:04 88.171519 2.437871 BFGS: 136 15:18:04 87.806576 2.428050 BFGS: 137 15:18:04 87.443105 2.418261 BFGS: 138 15:18:04 87.081099 2.408502 BFGS: 139 15:18:04 86.720554 2.398773 BFGS: 140 15:18:04 86.361465 2.389075 BFGS: 141 15:18:04 86.003826 2.379406 BFGS: 142 15:18:04 85.647632 2.369768 BFGS: 143 15:18:04 85.292880 2.360160 BFGS: 144 15:18:04 84.939562 2.350581 BFGS: 145 15:18:04 84.587676 2.341032 BFGS: 146 15:18:04 84.237216 2.331512 BFGS: 147 15:18:04 83.888177 2.322021 BFGS: 148 15:18:04 83.540555 2.312560 BFGS: 149 15:18:04 83.194345 2.303128 BFGS: 150 15:18:04 82.849542 2.293725 BFGS: 151 15:18:04 82.506141 2.284350 BFGS: 152 15:18:04 82.164138 2.275005 BFGS: 153 15:18:04 81.823529 2.265687 BFGS: 154 15:18:04 81.484309 2.256399 BFGS: 155 15:18:04 81.146473 2.247138 BFGS: 156 15:18:04 80.810017 2.237906 BFGS: 157 15:18:04 80.474936 2.228702 BFGS: 158 15:18:04 80.141227 2.219526 BFGS: 159 15:18:04 79.808885 2.210378 BFGS: 160 15:18:05 79.477905 2.201257 BFGS: 161 15:18:05 79.148283 2.192165 BFGS: 162 15:18:05 78.820015 2.183099 BFGS: 163 15:18:05 78.493097 2.174061 BFGS: 164 15:18:05 78.167524 2.165051 BFGS: 165 15:18:05 77.843292 2.156067 BFGS: 166 15:18:05 77.520398 2.147111 BFGS: 167 15:18:05 77.198837 2.138181 BFGS: 168 15:18:05 76.878604 2.129278 BFGS: 169 15:18:05 76.559696 2.120402 BFGS: 170 15:18:05 76.242109 2.111553 BFGS: 171 15:18:05 75.925839 2.102730 BFGS: 172 15:18:05 75.610882 2.093933 BFGS: 173 15:18:05 75.297233 2.085163 BFGS: 174 15:18:05 74.984889 2.076419 BFGS: 175 15:18:05 74.673846 2.067701 BFGS: 176 15:18:05 74.364100 2.059009 BFGS: 177 15:18:05 74.055647 2.050342 BFGS: 178 15:18:05 73.748483 2.041702 BFGS: 179 15:18:05 73.442604 2.033087 BFGS: 180 15:18:05 73.138007 2.024497 BFGS: 181 15:18:05 72.834688 2.015933 BFGS: 182 15:18:05 72.532643 2.007395 BFGS: 183 15:18:05 72.231868 1.998881 BFGS: 184 15:18:05 71.932359 1.990393 BFGS: 185 15:18:05 71.634114 1.981930 BFGS: 186 15:18:05 71.337127 1.973491 BFGS: 187 15:18:05 71.041396 1.965078 BFGS: 188 15:18:05 70.746916 1.956689 BFGS: 189 15:18:05 70.453684 1.948324 BFGS: 190 15:18:05 70.161697 1.939985 BFGS: 191 15:18:05 69.870951 1.931669 BFGS: 192 15:18:05 69.581442 1.923378 BFGS: 193 15:18:05 69.293167 1.915111 BFGS: 194 15:18:05 69.006122 1.906868 BFGS: 195 15:18:05 68.720304 1.898650 BFGS: 196 15:18:05 68.435709 1.890455 BFGS: 197 15:18:05 68.152333 1.882284 BFGS: 198 15:18:05 67.870174 1.874137 BFGS: 199 15:18:05 67.589227 1.866013 BFGS: 200 15:18:05 67.309489 1.857913 BFGS: 201 15:18:05 67.030958 1.849837 BFGS: 202 15:18:05 66.753628 1.841783 BFGS: 203 15:18:05 66.477498 1.833753 BFGS: 204 15:18:05 66.202563 1.825747 BFGS: 205 15:18:05 65.928821 1.817763 BFGS: 206 15:18:06 65.656267 1.809802 BFGS: 207 15:18:06 65.384899 1.801864 BFGS: 208 15:18:06 65.114714 1.793949 BFGS: 209 15:18:06 64.845707 1.786057 BFGS: 210 15:18:06 64.577875 1.778188 BFGS: 211 15:18:06 64.311217 1.770341 BFGS: 212 15:18:06 64.045727 1.762516 BFGS: 213 15:18:06 63.781403 1.754714 BFGS: 214 15:18:06 63.518242 1.746934 BFGS: 215 15:18:06 63.256240 1.739176 BFGS: 216 15:18:06 62.995394 1.731441 BFGS: 217 15:18:06 62.735701 1.723727 BFGS: 218 15:18:06 62.477158 1.716035 BFGS: 219 15:18:06 62.219761 1.708366 BFGS: 220 15:18:06 61.963509 1.700718 BFGS: 221 15:18:06 61.708396 1.693091 BFGS: 222 15:18:06 61.454421 1.685487 BFGS: 223 15:18:06 61.201579 1.677904 BFGS: 224 15:18:06 60.949869 1.670342 BFGS: 225 15:18:06 60.699286 1.662802 BFGS: 226 15:18:06 60.449829 1.655282 BFGS: 227 15:18:06 60.201493 1.647785 BFGS: 228 15:18:06 59.954275 1.640308 BFGS: 229 15:18:06 59.708174 1.632852 BFGS: 230 15:18:06 59.463185 1.625417 BFGS: 231 15:18:06 59.219305 1.618004 BFGS: 232 15:18:06 58.976532 1.610611 BFGS: 233 15:18:06 58.734863 1.603238 BFGS: 234 15:18:06 58.494294 1.595887 BFGS: 235 15:18:06 58.254823 1.588555 BFGS: 236 15:18:06 58.016447 1.581245 BFGS: 237 15:18:06 57.779162 1.573955 BFGS: 238 15:18:06 57.542966 1.566685 BFGS: 239 15:18:06 57.307856 1.559435 BFGS: 240 15:18:06 57.073829 1.552206 BFGS: 241 15:18:06 56.840882 1.544996 BFGS: 242 15:18:06 56.609012 1.537807 BFGS: 243 15:18:06 56.378216 1.530638 BFGS: 244 15:18:06 56.148491 1.523488 BFGS: 245 15:18:06 55.919835 1.516359 BFGS: 246 15:18:06 55.692245 1.509249 BFGS: 247 15:18:06 55.465717 1.502159 BFGS: 248 15:18:07 55.240250 1.495088 BFGS: 249 15:18:07 55.015839 1.488037 BFGS: 250 15:18:07 54.792483 1.481005 BFGS: 251 15:18:07 54.570178 1.473993 BFGS: 252 15:18:07 54.348923 1.467000 BFGS: 253 15:18:07 54.128713 1.460026 BFGS: 254 15:18:07 53.909546 1.453072 BFGS: 255 15:18:07 53.691419 1.446136 BFGS: 256 15:18:07 53.474330 1.439220 BFGS: 257 15:18:07 53.258277 1.432322 BFGS: 258 15:18:07 53.043255 1.425443 BFGS: 259 15:18:07 52.829263 1.418584 BFGS: 260 15:18:07 52.616297 1.411742 BFGS: 261 15:18:07 52.404355 1.404920 BFGS: 262 15:18:07 52.193435 1.398116 BFGS: 263 15:18:07 51.983534 1.391331 BFGS: 264 15:18:07 51.774648 1.384564 BFGS: 265 15:18:07 51.566775 1.377816 BFGS: 266 15:18:07 51.359914 1.371086 BFGS: 267 15:18:07 51.154060 1.364374 BFGS: 268 15:18:07 50.949211 1.357680 BFGS: 269 15:18:07 50.745365 1.351005 BFGS: 270 15:18:07 50.542520 1.344348 BFGS: 271 15:18:07 50.340671 1.337708 BFGS: 272 15:18:07 50.139818 1.331087 BFGS: 273 15:18:07 49.939956 1.324483 BFGS: 274 15:18:07 49.741084 1.317898 BFGS: 275 15:18:07 49.543199 1.311421 BFGS: 276 15:18:07 49.346256 1.305407 BFGS: 277 15:18:07 49.150246 1.299412 BFGS: 278 15:18:07 48.955165 1.293435 BFGS: 279 15:18:07 48.761009 1.287475 BFGS: 280 15:18:07 48.567773 1.281534 BFGS: 281 15:18:07 48.375454 1.275611 BFGS: 282 15:18:07 48.184049 1.269706 BFGS: 283 15:18:07 47.993553 1.263818 BFGS: 284 15:18:07 47.803963 1.257948 BFGS: 285 15:18:07 47.615274 1.252095 BFGS: 286 15:18:07 47.427485 1.246260 BFGS: 287 15:18:07 47.240590 1.240443 BFGS: 288 15:18:07 47.054587 1.234642 BFGS: 289 15:18:07 46.869472 1.228859 BFGS: 290 15:18:07 46.685242 1.223093 BFGS: 291 15:18:07 46.501893 1.217343 BFGS: 292 15:18:07 46.319422 1.211611 BFGS: 293 15:18:07 46.137826 1.205896 BFGS: 294 15:18:07 45.957102 1.200197 BFGS: 295 15:18:07 45.777245 1.194515 BFGS: 296 15:18:08 45.598254 1.188849 BFGS: 297 15:18:08 45.420125 1.183200 BFGS: 298 15:18:08 45.242855 1.177567 BFGS: 299 15:18:08 45.066440 1.171951 BFGS: 300 15:18:08 44.890879 1.166351 BFGS: 301 15:18:08 44.716167 1.160767 BFGS: 302 15:18:08 44.542301 1.155199 BFGS: 303 15:18:08 44.369280 1.149648 BFGS: 304 15:18:08 44.197099 1.144112 BFGS: 305 15:18:08 44.025757 1.138592 BFGS: 306 15:18:08 43.855250 1.133088 BFGS: 307 15:18:08 43.685574 1.127600 BFGS: 308 15:18:08 43.516729 1.122127 BFGS: 309 15:18:08 43.348710 1.116670 BFGS: 310 15:18:08 43.181515 1.111229 BFGS: 311 15:18:08 43.015141 1.105802 BFGS: 312 15:18:08 42.849585 1.100392 BFGS: 313 15:18:08 42.684844 1.095038 BFGS: 314 15:18:08 42.520900 1.089805 BFGS: 315 15:18:08 42.357742 1.084586 BFGS: 316 15:18:08 42.195368 1.079381 BFGS: 317 15:18:08 42.033777 1.074190 BFGS: 318 15:18:08 41.872966 1.069012 BFGS: 319 15:18:08 41.712933 1.063848 BFGS: 320 15:18:08 41.553676 1.058697 BFGS: 321 15:18:08 41.395192 1.053560 BFGS: 322 15:18:08 41.237481 1.048436 BFGS: 323 15:18:08 41.080539 1.043326 BFGS: 324 15:18:08 40.924365 1.038229 BFGS: 325 15:18:08 40.768956 1.033145 BFGS: 326 15:18:08 40.614311 1.028075 BFGS: 327 15:18:08 40.460427 1.023018 BFGS: 328 15:18:08 40.307303 1.017974 BFGS: 329 15:18:08 40.154936 1.012943 BFGS: 330 15:18:08 40.003323 1.007974 BFGS: 331 15:18:08 39.852436 1.003258 BFGS: 332 15:18:08 39.702255 0.998555 BFGS: 333 15:18:08 39.552778 0.993864 BFGS: 334 15:18:08 39.404003 0.989186 BFGS: 335 15:18:08 39.255929 0.984521 BFGS: 336 15:18:08 39.108554 0.979868 BFGS: 337 15:18:08 38.961875 0.975227 BFGS: 338 15:18:08 38.815890 0.970599 BFGS: 339 15:18:08 38.670599 0.965983 BFGS: 340 15:18:08 38.525998 0.961380 BFGS: 341 15:18:08 38.382086 0.956788 BFGS: 342 15:18:08 38.238862 0.952209 BFGS: 343 15:18:08 38.096323 0.947642 BFGS: 344 15:18:08 37.954467 0.943087 BFGS: 345 15:18:08 37.813293 0.938544 BFGS: 346 15:18:08 37.672799 0.934012 BFGS: 347 15:18:08 37.532983 0.929493 BFGS: 348 15:18:08 37.393844 0.924985 BFGS: 349 15:18:08 37.255379 0.920489 BFGS: 350 15:18:09 37.117586 0.916005 BFGS: 351 15:18:09 36.980465 0.911532 BFGS: 352 15:18:09 36.844013 0.907071 BFGS: 353 15:18:09 36.708229 0.902622 BFGS: 354 15:18:09 36.573111 0.898184 BFGS: 355 15:18:09 36.438656 0.893757 BFGS: 356 15:18:09 36.304864 0.889342 BFGS: 357 15:18:09 36.171731 0.885080 BFGS: 358 15:18:09 36.039204 0.881203 BFGS: 359 15:18:09 35.907266 0.877337 BFGS: 360 15:18:09 35.775915 0.873483 BFGS: 361 15:18:09 35.645146 0.869641 BFGS: 362 15:18:09 35.514959 0.865810 BFGS: 363 15:18:09 35.385348 0.861991 BFGS: 364 15:18:09 35.256313 0.858183 BFGS: 365 15:18:09 35.127851 0.854386 BFGS: 366 15:18:09 34.999958 0.850601 BFGS: 367 15:18:09 34.872633 0.846826 BFGS: 368 15:18:09 34.745874 0.843063 BFGS: 369 15:18:09 34.619677 0.839312 BFGS: 370 15:18:09 34.494040 0.835571 BFGS: 371 15:18:09 34.368962 0.831841 BFGS: 372 15:18:09 34.244441 0.828122 BFGS: 373 15:18:09 34.120473 0.824413 BFGS: 374 15:18:09 33.997057 0.820716 BFGS: 375 15:18:09 33.874191 0.817030 BFGS: 376 15:18:09 33.751873 0.813354 BFGS: 377 15:18:09 33.630101 0.809688 BFGS: 378 15:18:09 33.508872 0.806034 BFGS: 379 15:18:09 33.388186 0.802390 BFGS: 380 15:18:09 33.268040 0.798756 BFGS: 381 15:18:09 33.148431 0.795133 BFGS: 382 15:18:09 33.029360 0.791520 BFGS: 383 15:18:09 32.910823 0.787917 BFGS: 384 15:18:09 32.792818 0.784325 BFGS: 385 15:18:09 32.675345 0.780743 BFGS: 386 15:18:09 32.558400 0.777171 BFGS: 387 15:18:09 32.441984 0.773610 BFGS: 388 15:18:09 32.326093 0.770058 BFGS: 389 15:18:09 32.210726 0.766516 BFGS: 390 15:18:09 32.095882 0.762985 BFGS: 391 15:18:09 31.981559 0.759463 BFGS: 392 15:18:09 31.867755 0.755951 BFGS: 393 15:18:09 31.754468 0.752449 BFGS: 394 15:18:09 31.641698 0.748957 BFGS: 395 15:18:09 31.529442 0.745475 BFGS: 396 15:18:09 31.417699 0.742002 BFGS: 397 15:18:09 31.306467 0.738539 BFGS: 398 15:18:09 31.195743 0.735209 BFGS: 399 15:18:09 31.085467 0.732309 BFGS: 400 15:18:09 30.975608 0.729418 BFGS: 401 15:18:09 30.866165 0.726538 BFGS: 402 15:18:09 30.757136 0.723667 BFGS: 403 15:18:09 30.648518 0.720806 BFGS: 404 15:18:09 30.540311 0.717954 BFGS: 405 15:18:09 30.432512 0.715113 BFGS: 406 15:18:09 30.325120 0.712281 BFGS: 407 15:18:09 30.218133 0.709458 BFGS: 408 15:18:09 30.111550 0.706645 BFGS: 409 15:18:09 30.005368 0.703841 BFGS: 410 15:18:09 29.899587 0.701047 BFGS: 411 15:18:10 29.794204 0.698262 BFGS: 412 15:18:10 29.689219 0.695486 BFGS: 413 15:18:10 29.584629 0.692719 BFGS: 414 15:18:10 29.480433 0.689961 BFGS: 415 15:18:10 29.376630 0.687212 BFGS: 416 15:18:10 29.273218 0.684473 BFGS: 417 15:18:10 29.170195 0.681742 BFGS: 418 15:18:10 29.067561 0.679020 BFGS: 419 15:18:10 28.965315 0.676307 BFGS: 420 15:18:10 28.863418 0.674196 BFGS: 421 15:18:10 28.761819 0.672191 BFGS: 422 15:18:10 28.660517 0.670191 BFGS: 423 15:18:10 28.559511 0.668195 BFGS: 424 15:18:10 28.458800 0.666205 BFGS: 425 15:18:10 28.358384 0.664219 BFGS: 426 15:18:10 28.258262 0.662239 BFGS: 427 15:18:10 28.158433 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0.035405 BFGS: 1119 15:18:27 0.240493 0.034993 BFGS: 1120 15:18:27 0.234982 0.034582 BFGS: 1121 15:18:28 0.229539 0.034172 BFGS: 1122 15:18:28 0.224163 0.033762 BFGS: 1123 15:18:28 0.218855 0.033353 BFGS: 1124 15:18:28 0.213614 0.032944 BFGS: 1125 15:18:28 0.208440 0.032536 BFGS: 1126 15:18:28 0.203333 0.032129 BFGS: 1127 15:18:28 0.198293 0.031722 BFGS: 1128 15:18:28 0.193319 0.031316 BFGS: 1129 15:18:28 0.188413 0.030910 BFGS: 1130 15:18:28 0.183573 0.030505 BFGS: 1131 15:18:28 0.178799 0.030100 BFGS: 1132 15:18:28 0.174092 0.029696 BFGS: 1133 15:18:28 0.169451 0.029293 BFGS: 1134 15:18:28 0.164876 0.028890 BFGS: 1135 15:18:28 0.160367 0.028488 BFGS: 1136 15:18:28 0.155924 0.028086 BFGS: 1137 15:18:28 0.151546 0.027685 BFGS: 1138 15:18:28 0.147235 0.027284 BFGS: 1139 15:18:28 0.142988 0.026884 BFGS: 1140 15:18:28 0.138808 0.026485 BFGS: 1141 15:18:28 0.134692 0.026086 BFGS: 1142 15:18:28 0.130642 0.025687 BFGS: 1143 15:18:28 0.126657 0.025290 BFGS: 1144 15:18:28 0.122737 0.024892 BFGS: 1145 15:18:28 0.118882 0.024496 BFGS: 1146 15:18:28 0.115091 0.024100 BFGS: 1147 15:18:28 0.111366 0.023704 BFGS: 1148 15:18:28 0.107704 0.023309 BFGS: 1149 15:18:28 0.104107 0.022915 BFGS: 1150 15:18:28 0.100575 0.022521 BFGS: 1151 15:18:28 0.097106 0.022127 BFGS: 1152 15:18:28 0.093702 0.021735 BFGS: 1153 15:18:28 0.090361 0.021342 BFGS: 1154 15:18:28 0.087085 0.020951 BFGS: 1155 15:18:28 0.083872 0.020560 BFGS: 1156 15:18:28 0.080722 0.020169 BFGS: 1157 15:18:28 0.077636 0.019779 BFGS: 1158 15:18:28 0.074614 0.019389 BFGS: 1159 15:18:28 0.071654 0.019000 BFGS: 1160 15:18:28 0.068758 0.018612 BFGS: 1161 15:18:28 0.065925 0.018224 BFGS: 1162 15:18:28 0.063155 0.017836 BFGS: 1163 15:18:28 0.060447 0.017450 BFGS: 1164 15:18:28 0.057802 0.017063 BFGS: 1165 15:18:28 0.055219 0.016677 BFGS: 1166 15:18:29 0.052699 0.016292 BFGS: 1167 15:18:29 0.050241 0.015907 BFGS: 1168 15:18:29 0.047846 0.015523 BFGS: 1169 15:18:29 0.045512 0.015139 BFGS: 1170 15:18:29 0.043240 0.014756 BFGS: 1171 15:18:29 0.041030 0.014373 BFGS: 1172 15:18:29 0.038882 0.013991 BFGS: 1173 15:18:29 0.036795 0.013610 BFGS: 1174 15:18:29 0.034769 0.013228 BFGS: 1175 15:18:29 0.032805 0.012848 BFGS: 1176 15:18:29 0.030902 0.012468 BFGS: 1177 15:18:29 0.029059 0.012088 BFGS: 1178 15:18:29 0.027278 0.011709 BFGS: 1179 15:18:29 0.025557 0.011330 BFGS: 1180 15:18:29 0.023897 0.010952 BFGS: 1181 15:18:29 0.022297 0.010574 BFGS: 1182 15:18:29 0.020758 0.010250 BFGS: 1183 15:18:29 0.019279 0.010271 BFGS: 1184 15:18:29 0.017859 0.010286 BFGS: 1185 15:18:29 0.016500 0.010295 BFGS: 1186 15:18:29 0.015200 0.010300 BFGS: 1187 15:18:29 0.013960 0.010298 BFGS: 1188 15:18:29 0.012779 0.010290 BFGS: 1189 15:18:29 0.011657 0.010276 BFGS: 1190 15:18:29 0.010594 0.010255 BFGS: 1191 15:18:29 0.009591 0.010228 BFGS: 1192 15:18:29 0.008645 0.010193 BFGS: 1193 15:18:29 0.007759 0.010150 BFGS: 1194 15:18:29 0.006930 0.010099 BFGS: 1195 15:18:29 0.006160 0.010040 BFGS: 1196 15:18:29 0.005447 0.009971 BFGS: 1197 15:18:29 0.004792 0.009892 BFGS: 1198 15:18:29 0.004194 0.009803 BFGS: 1199 15:18:29 0.003653 0.009701 BFGS: 1200 15:18:29 0.003169 0.009587 BFGS: 1201 15:18:29 0.002741 0.009458 BFGS: 1202 15:18:29 0.002368 0.009312 BFGS: 1203 15:18:29 0.002051 0.009147 BFGS: 1204 15:18:29 0.001785 0.008959 BFGS: 1205 15:18:29 0.001549 0.008751 BFGS: 1206 15:18:29 0.001341 0.008528 BFGS: 1207 15:18:29 0.001151 0.008293 BFGS: 1208 15:18:29 0.000978 0.008048 BFGS: 1209 15:18:29 0.000822 0.007792 BFGS: 1210 15:18:29 0.000684 0.007524 BFGS: 1211 15:18:29 0.000563 0.007243 BFGS: 1212 15:18:29 0.000459 0.006947 BFGS: 1213 15:18:29 0.000373 0.006632 BFGS: 1214 15:18:29 0.000302 0.006190 BFGS: 1215 15:18:29 0.000239 0.005510 BFGS: 1216 15:18:29 0.000184 0.004830 BFGS: 1217 15:18:29 0.000136 0.004151 BFGS: 1218 15:18:29 0.000095 0.003472 BFGS: 1219 15:18:29 0.000062 0.002794 BFGS: 1220 15:18:29 0.000035 0.002117 BFGS: 1221 15:18:29 0.000016 0.001440 BFGS: 1222 15:18:29 0.000005 0.000763 BFGS: 1223 15:18:29 0.000000 0.000087 BFGS: 1224 15:18:29 0.000000 0.000000 BFGS: 1225 15:18:30 -0.000000 0.000000 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