element(s): ['Si'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.868'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 15:30:43 -135.690853 40.782766 BFGS: 1 15:30:43 -134.051099 38.493249 BFGS: 2 15:30:43 -132.430070 36.347817 BFGS: 3 15:30:43 -130.820533 34.340992 BFGS: 4 15:30:43 -129.192928 32.478342 BFGS: 5 15:30:43 -127.614043 30.720176 BFGS: 6 15:30:43 -126.051623 29.074382 BFGS: 7 15:30:43 -124.506910 27.533266 BFGS: 8 15:30:43 -122.981150 26.089593 BFGS: 9 15:30:43 -121.475454 24.736626 BFGS: 10 15:30:43 -119.943290 26.884508 BFGS: 11 15:30:43 -118.482974 22.297582 BFGS: 12 15:30:43 -117.045719 21.179198 BFGS: 13 15:30:43 -115.614687 20.135977 BFGS: 14 15:30:43 -114.225246 22.117572 BFGS: 15 15:30:43 -112.858718 18.220225 BFGS: 16 15:30:43 -111.516611 17.346816 BFGS: 17 15:30:43 -110.198797 16.524566 BFGS: 18 15:30:43 -108.889329 15.756352 BFGS: 19 15:30:43 -107.621073 15.025779 BFGS: 20 15:30:43 -106.377038 14.336644 BFGS: 21 15:30:43 -105.157048 13.686174 BFGS: 22 15:30:43 -103.944482 13.566018 BFGS: 23 15:30:43 -102.773108 12.950283 BFGS: 24 15:30:43 -101.625187 12.368282 BFGS: 25 15:30:43 -100.500339 11.817832 BFGS: 26 15:30:43 -99.398314 11.296874 BFGS: 27 15:30:43 -98.318755 10.803517 BFGS: 28 15:30:43 -97.237115 10.344607 BFGS: 29 15:30:43 -96.202586 9.900826 BFGS: 30 15:30:43 -95.189253 9.479767 BFGS: 31 15:30:43 -94.196682 9.080026 BFGS: 32 15:30:43 -93.224469 8.700288 BFGS: 33 15:30:43 -92.272186 8.339335 BFGS: 34 15:30:43 -91.335248 7.997414 BFGS: 35 15:30:43 -90.421662 7.670648 BFGS: 36 15:30:43 -89.526655 7.359507 BFGS: 37 15:30:43 -88.649801 7.063072 BFGS: 38 15:30:43 -87.790576 6.780508 BFGS: 39 15:30:43 -86.948626 6.511005 BFGS: 40 15:30:43 -86.123526 6.253821 BFGS: 41 15:30:43 -85.314828 6.008271 BFGS: 42 15:30:43 -84.489413 5.783772 BFGS: 43 15:30:43 -83.713746 5.559123 BFGS: 44 15:30:43 -82.953147 5.344314 BFGS: 45 15:30:43 -82.207184 5.138826 BFGS: 46 15:30:44 -81.475588 4.942143 BFGS: 47 15:30:44 -80.757797 4.480226 BFGS: 48 15:30:44 -80.053654 4.302844 BFGS: 49 15:30:44 -79.362672 4.132983 BFGS: 50 15:30:44 -78.684563 3.970250 BFGS: 51 15:30:44 -78.018948 4.011808 BFGS: 52 15:30:44 -77.360011 3.666328 BFGS: 53 15:30:44 -76.718606 3.636555 BFGS: 54 15:30:44 -76.088665 3.385221 BFGS: 55 15:30:44 -75.469940 3.253122 BFGS: 56 15:30:44 -74.862131 3.126297 BFGS: 57 15:30:44 -74.264937 3.004500 BFGS: 58 15:30:44 -73.678040 2.887499 BFGS: 59 15:30:44 -73.101227 2.955589 BFGS: 60 15:30:44 -72.534223 2.666985 BFGS: 61 15:30:44 -71.976731 2.667708 BFGS: 62 15:30:44 -71.428551 2.637332 BFGS: 63 15:30:44 -70.889427 2.539084 BFGS: 64 15:30:44 -70.342790 2.448517 BFGS: 65 15:30:44 -69.821692 2.357236 BFGS: 66 15:30:44 -69.308852 2.103565 BFGS: 67 15:30:44 -68.804272 2.020849 BFGS: 68 15:30:44 -68.307635 1.941173 BFGS: 69 15:30:44 -67.818787 2.023979 BFGS: 70 15:30:44 -67.337423 1.947974 BFGS: 71 15:30:44 -66.863415 1.719140 BFGS: 72 15:30:44 -66.396626 1.742607 BFGS: 73 15:30:44 -65.936833 1.675226 BFGS: 74 15:30:44 -65.483894 1.669709 BFGS: 75 15:30:44 -65.037642 1.458562 BFGS: 76 15:30:44 -64.597877 1.544622 BFGS: 77 15:30:44 -64.164559 1.341684 BFGS: 78 15:30:44 -63.737418 1.286293 BFGS: 79 15:30:44 -63.316357 1.232826 BFGS: 80 15:30:44 -62.901173 1.062106 BFGS: 81 15:30:44 -62.483633 1.015325 BFGS: 82 15:30:44 -62.080278 0.968318 BFGS: 83 15:30:44 -61.682464 0.922954 BFGS: 84 15:30:44 -61.290067 0.879169 BFGS: 85 15:30:44 -60.902957 0.836908 BFGS: 86 15:30:44 -60.521019 0.796112 BFGS: 87 15:30:44 -60.144166 0.756721 BFGS: 88 15:30:44 -59.772290 0.718683 BFGS: 89 15:30:44 -59.405261 0.681952 BFGS: 90 15:30:44 -59.042975 0.646481 BFGS: 91 15:30:44 -58.685366 0.612216 BFGS: 92 15:30:44 -58.332299 0.579122 BFGS: 93 15:30:44 -57.983707 0.547150 BFGS: 94 15:30:44 -57.639491 0.516262 BFGS: 95 15:30:44 -57.299558 0.486418 BFGS: 96 15:30:44 -56.963828 0.457582 BFGS: 97 15:30:44 -56.632226 0.429714 BFGS: 98 15:30:44 -56.304643 0.402786 BFGS: 99 15:30:44 -55.981033 0.376759 BFGS: 100 15:30:44 -55.661374 0.394647 BFGS: 101 15:30:44 -55.345374 0.327290 BFGS: 102 15:30:44 -55.033255 0.345962 BFGS: 103 15:30:44 -54.724661 0.281067 BFGS: 104 15:30:45 -54.419735 0.259102 BFGS: 105 15:30:45 -54.118339 0.237867 BFGS: 106 15:30:45 -53.804324 0.220312 BFGS: 107 15:30:45 -53.510246 0.200392 BFGS: 108 15:30:45 -53.219496 0.181129 BFGS: 109 15:30:45 -52.932011 0.162500 BFGS: 110 15:30:45 -52.647735 0.144485 BFGS: 111 15:30:45 -52.366609 0.127064 BFGS: 112 15:30:45 -52.088581 0.110214 BFGS: 113 15:30:45 -51.813596 0.093919 BFGS: 114 15:30:45 -51.541603 0.078159 BFGS: 115 15:30:45 -51.272568 0.032037 BFGS: 116 15:30:45 -51.350486 0.027875 BFGS: 117 15:30:45 -51.620373 0.082687 BFGS: 118 15:30:45 -51.418241 0.071128 BFGS: 119 15:30:45 -51.150538 0.038495 BFGS: 120 15:30:45 -51.244222 0.033544 BFGS: 121 15:30:45 -51.512943 0.076520 BFGS: 122 15:30:45 -51.325807 0.046330 BFGS: 123 15:30:45 -51.059076 0.031696 BFGS: 124 15:30:45 -50.795184 0.017552 BFGS: 125 15:30:45 -50.534140 0.070028 BFGS: 126 15:30:45 -50.742671 0.059564 BFGS: 127 15:30:45 -51.005978 0.046054 BFGS: 128 15:30:45 -51.272128 0.032060 BFGS: 129 15:30:45 -51.541160 0.078134 BFGS: 130 15:30:45 -51.350104 0.027896 BFGS: 131 15:30:45 -51.400224 0.025202 BFGS: 132 15:30:45 -51.670660 0.085593 BFGS: 133 15:30:45 -51.461475 0.073583 BFGS: 134 15:30:45 -51.193303 0.036240 BFGS: 135 15:30:45 -51.281479 0.031562 BFGS: 136 15:30:45 -51.550609 0.078676 BFGS: 137 15:30:45 -51.358236 0.027459 BFGS: 138 15:30:45 -51.407863 0.024790 BFGS: 139 15:30:45 -51.678385 0.086040 BFGS: 140 15:30:45 -51.468109 0.073962 BFGS: 141 15:30:45 -51.199870 0.035894 BFGS: 142 15:30:45 -51.287196 0.031257 BFGS: 143 15:30:45 -51.556390 0.079008 BFGS: 144 15:30:45 -51.363210 0.027192 BFGS: 145 15:30:45 -51.412517 0.070805 BFGS: 146 15:30:45 -51.376885 0.026457 BFGS: 147 15:30:45 -51.386580 0.025937 BFGS: 148 15:30:45 -51.656864 0.084794 BFGS: 149 15:30:45 -51.449612 0.072910 BFGS: 150 15:30:45 -51.181573 0.036859 BFGS: 151 15:30:45 -51.271260 0.032106 BFGS: 152 15:30:45 -51.540283 0.078083 BFGS: 153 15:30:45 -51.349348 0.027936 BFGS: 154 15:30:45 -51.399515 0.025240 BFGS: 155 15:30:45 -51.669942 0.085552 BFGS: 156 15:30:45 -51.460858 0.073549 BFGS: 157 15:30:45 -51.192693 0.036272 BFGS: 158 15:30:45 -51.280948 0.031591 BFGS: 159 15:30:45 -51.550072 0.078645 BFGS: 160 15:30:45 -51.357775 0.027484 BFGS: 161 15:30:45 -51.407429 0.024813 BFGS: 162 15:30:45 -51.677947 0.086015 BFGS: 163 15:30:46 -51.467733 0.073940 BFGS: 164 15:30:46 -51.199498 0.035913 BFGS: 165 15:30:46 -51.286871 0.031274 BFGS: 166 15:30:46 -51.556062 0.078989 BFGS: 167 15:30:46 -51.362928 0.027207 BFGS: 168 15:30:46 -51.412252 0.070790 BFGS: 169 15:30:46 -51.376615 0.026472 BFGS: 170 15:30:46 -51.386317 0.025951 BFGS: 171 15:30:46 -51.656598 0.084779 BFGS: 172 15:30:46 -51.449383 0.072897 BFGS: 173 15:30:46 -51.181346 0.036871 BFGS: 174 15:30:46 -51.271063 0.032117 BFGS: 175 15:30:46 -51.540084 0.078072 BFGS: 176 15:30:46 -51.349174 0.047626 BFGS: 177 15:30:46 -51.082201 0.042081 BFGS: 178 15:30:46 -51.207080 0.035512 BFGS: 179 15:30:46 -51.475395 0.074378 BFGS: 180 15:30:46 -51.293473 0.030922 BFGS: 181 15:30:46 -51.346763 0.028074 BFGS: 182 15:30:46 -51.616612 0.082470 BFGS: 183 15:30:46 -51.415004 0.070945 BFGS: 184 15:30:46 -51.147338 0.009459 BFGS: 185 15:30:46 -51.106412 0.040813 BFGS: 186 15:30:46 -51.139632 0.039069 BFGS: 187 15:30:46 -51.407225 0.024824 BFGS: 188 15:30:46 -51.677741 0.086003 BFGS: 189 15:30:46 -51.467556 0.073930 BFGS: 190 15:30:46 -51.199322 0.035922 BFGS: 191 15:30:46 -51.286718 0.031283 BFGS: 192 15:30:46 -51.555907 0.078980 BFGS: 193 15:30:46 -51.362795 0.027214 BFGS: 194 15:30:46 -51.412128 0.070783 BFGS: 195 15:30:46 -51.376488 0.026478 BFGS: 196 15:30:46 -51.386193 0.025958 BFGS: 197 15:30:46 -51.656472 0.084772 BFGS: 198 15:30:46 -51.449276 0.072891 BFGS: 199 15:30:46 -51.181240 0.036877 BFGS: 200 15:30:46 -51.270970 0.032122 BFGS: 201 15:30:46 -51.539990 0.078066 BFGS: 202 15:30:46 -51.349093 0.047622 BFGS: 203 15:30:46 -51.082121 0.042085 BFGS: 204 15:30:46 -51.207013 0.035516 BFGS: 205 15:30:46 -51.475327 0.074374 BFGS: 206 15:30:46 -51.293414 0.030925 BFGS: 207 15:30:46 -51.346707 0.028077 BFGS: 208 15:30:46 -51.616556 0.082467 BFGS: 209 15:30:46 -51.414955 0.070943 BFGS: 210 15:30:46 -51.147289 0.038666 BFGS: 211 15:30:46 -51.241384 0.041660 BFGS: 212 15:30:46 -51.192529 0.038976 BFGS: 213 15:30:46 -50.927218 0.024589 BFGS: 214 15:30:46 -50.664773 0.063498 BFGS: 215 15:30:46 -50.853685 0.006111 BFGS: 216 15:30:46 -50.873899 0.052873 BFGS: 217 15:30:46 -50.896761 0.051698 BFGS: 218 15:30:46 -51.161731 0.037906 BFGS: 219 15:30:46 -51.429555 0.071770 BFGS: 220 15:30:46 -51.253972 0.033025 BFGS: 221 15:30:46 -51.309181 0.018216 BFGS: 222 15:30:47 -51.289536 0.031132 BFGS: 223 15:30:47 -51.301923 0.030471 BFGS: 224 15:30:47 -51.571284 0.079861 BFGS: 225 15:30:47 -51.376022 0.026503 BFGS: 226 15:30:47 -51.424526 0.071484 BFGS: 227 15:30:47 -51.389138 0.025799 BFGS: 228 15:30:47 -51.398517 0.025294 BFGS: 229 15:30:47 -51.668934 0.085493 BFGS: 230 15:30:47 -51.459991 0.073499 BFGS: 231 15:30:47 -51.191835 0.036318 BFGS: 232 15:30:47 -51.280206 0.016638 BFGS: 233 15:30:47 -51.252401 0.033109 BFGS: 234 15:30:47 -51.270899 0.032125 BFGS: 235 15:30:47 -51.539918 0.078062 BFGS: 236 15:30:47 -51.349034 0.027953 BFGS: 237 15:30:47 -51.399220 0.025256 BFGS: 238 15:30:47 -51.669644 0.085534 BFGS: 239 15:30:47 -51.460601 0.073534 BFGS: 240 15:30:47 -51.192439 0.036286 BFGS: 241 15:30:47 -51.280727 0.031602 BFGS: 242 15:30:47 -51.549849 0.078633 BFGS: 243 15:30:47 -51.357582 0.027494 BFGS: 244 15:30:47 -51.407249 0.024823 BFGS: 245 15:30:47 -51.677764 0.086004 BFGS: 246 15:30:47 -51.467576 0.073932 BFGS: 247 15:30:47 -51.199342 0.035921 BFGS: 248 15:30:47 -51.286736 0.031282 BFGS: 249 15:30:47 -51.555925 0.078981 BFGS: 250 15:30:47 -51.362810 0.027213 BFGS: 251 15:30:47 -51.412142 0.070783 BFGS: 252 15:30:47 -51.376503 0.026478 BFGS: 253 15:30:47 -51.386207 0.025957 BFGS: 254 15:30:47 -51.656487 0.084773 BFGS: 255 15:30:47 -51.449288 0.072892 BFGS: 256 15:30:47 -51.181252 0.036876 BFGS: 257 15:30:47 -51.270981 0.032121 BFGS: 258 15:30:47 -51.540001 0.078067 BFGS: 259 15:30:47 -51.349105 0.027949 BFGS: 260 15:30:47 -51.399286 0.025252 BFGS: 261 15:30:47 -51.669711 0.085538 BFGS: 262 15:30:47 -51.460659 0.073537 BFGS: 263 15:30:47 -51.192496 0.036283 BFGS: 264 15:30:47 -51.280777 0.031600 BFGS: 265 15:30:47 -51.549899 0.078635 BFGS: 266 15:30:47 -51.357626 0.027492 BFGS: 267 15:30:47 -51.407289 0.024821 BFGS: 268 15:30:47 -51.677806 0.086007 BFGS: 269 15:30:47 -51.467611 0.073934 BFGS: 270 15:30:47 -51.199377 0.035920 BFGS: 271 15:30:47 -51.286767 0.031280 BFGS: 272 15:30:47 -51.555956 0.078983 BFGS: 273 15:30:47 -51.362836 0.027212 BFGS: 274 15:30:47 -51.412167 0.070785 BFGS: 275 15:30:47 -51.376528 0.026476 BFGS: 276 15:30:47 -51.386232 0.025956 BFGS: 277 15:30:47 -51.656512 0.084774 BFGS: 278 15:30:47 -51.449310 0.072893 BFGS: 279 15:30:47 -51.181275 0.011285 BFGS: 280 15:30:47 -51.132489 0.039446 BFGS: 281 15:30:47 -51.170415 0.037449 BFGS: 282 15:30:48 -51.438329 0.072269 BFGS: 283 15:30:48 -51.261536 0.032623 BFGS: 284 15:30:48 -51.316394 0.029700 BFGS: 285 15:30:48 -51.585906 0.080703 BFGS: 286 15:30:48 -51.388611 0.025828 BFGS: 287 15:30:48 -51.436287 0.072153 BFGS: 288 15:30:48 -51.401169 0.025151 BFGS: 289 15:30:48 -51.410244 0.024662 BFGS: 290 15:30:48 -51.680794 0.086179 BFGS: 291 15:30:48 -51.470177 0.074080 BFGS: 292 15:30:48 -51.201918 0.035786 BFGS: 293 15:30:48 -51.288978 0.031162 BFGS: 294 15:30:48 -51.558192 0.079111 BFGS: 295 15:30:48 -51.364760 0.027108 BFGS: 296 15:30:48 -51.413972 0.070887 BFGS: 297 15:30:48 -51.378368 0.026378 BFGS: 298 15:30:48 -51.388026 0.025859 BFGS: 299 15:30:48 -51.658324 0.084879 BFGS: 300 15:30:48 -51.450869 0.072981 BFGS: 301 15:30:48 -51.182815 0.036794 BFGS: 302 15:30:48 -51.272343 0.032049 BFGS: 303 15:30:48 -51.541376 0.078146 BFGS: 304 15:30:48 -51.350291 0.027886 BFGS: 305 15:30:48 -51.400408 0.023208 BFGS: 306 15:30:48 -51.377625 0.026417 BFGS: 307 15:30:48 -51.389750 0.025766 BFGS: 308 15:30:48 -51.660067 0.084980 BFGS: 309 15:30:48 -51.452367 0.073067 BFGS: 310 15:30:48 -51.184297 0.036715 BFGS: 311 15:30:48 -51.273639 0.016282 BFGS: 312 15:30:48 -51.246155 0.033441 BFGS: 313 15:30:48 -51.264630 0.032458 BFGS: 314 15:30:48 -51.533583 0.077699 BFGS: 315 15:30:48 -51.343584 0.020094 BFGS: 316 15:30:48 -51.277644 0.031767 BFGS: 317 15:30:48 -51.318010 0.029613 BFGS: 318 15:30:48 -51.587541 0.080797 BFGS: 319 15:30:48 -51.390016 0.049901 BFGS: 320 15:30:48 -51.122604 0.008132 BFGS: 321 15:30:48 -51.070878 0.042673 BFGS: 322 15:30:48 -51.114317 0.040399 BFGS: 323 15:30:48 -51.381638 0.026202 BFGS: 324 15:30:48 -51.651872 0.084505 BFGS: 325 15:30:48 -51.445318 0.072666 BFGS: 326 15:30:48 -51.177326 0.037084 BFGS: 327 15:30:48 -51.267559 0.032303 BFGS: 328 15:30:48 -51.536545 0.077869 BFGS: 329 15:30:48 -51.346125 0.047457 BFGS: 330 15:30:48 -51.079185 0.042239 BFGS: 331 15:30:48 -51.204536 0.035647 BFGS: 332 15:30:48 -51.472822 0.074231 BFGS: 333 15:30:48 -51.291251 0.044415 BFGS: 334 15:30:48 -51.024909 0.045071 BFGS: 335 15:30:48 -51.158687 0.037122 BFGS: 336 15:30:48 -51.098185 0.041245 BFGS: 337 15:30:48 -51.130018 0.039576 BFGS: 338 15:30:48 -51.397504 0.050320 BFGS: 339 15:30:48 -51.247420 0.033374 BFGS: 340 15:30:48 -51.307159 0.030192 BFGS: 341 15:30:49 -51.576575 0.080165 BFGS: 342 15:30:49 -51.380577 0.026259 BFGS: 343 15:30:49 -51.428784 0.071726 BFGS: 344 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9857 15:33:30 -51.278591 0.031717 BFGS: 9858 15:33:30 -51.547689 0.078508 BFGS: 9859 15:33:30 -51.355724 0.027594 BFGS: 9860 15:33:30 -51.405504 0.024917 BFGS: 9861 15:33:30 -51.675999 0.085902 BFGS: 9862 15:33:30 -51.466060 0.073845 BFGS: 9863 15:33:30 -51.197842 0.036000 BFGS: 9864 15:33:30 -51.285430 0.031351 BFGS: 9865 15:33:30 -51.554604 0.078905 BFGS: 9866 15:33:30 -51.361681 0.021084 BFGS: 9867 15:33:30 -51.291697 0.017264 BFGS: 9868 15:33:30 -51.025339 0.045048 BFGS: 9869 15:33:30 -51.217608 0.034954 BFGS: 9870 15:33:30 -51.486042 0.074984 BFGS: 9871 15:33:30 -51.302638 0.045045 BFGS: 9872 15:33:30 -51.036169 0.044484 BFGS: 9873 15:33:30 -51.168216 0.037565 BFGS: 9874 15:33:30 -51.436106 0.072143 BFGS: 9875 15:33:30 -51.259619 0.032725 BFGS: 9876 15:33:30 -51.314567 0.029798 BFGS: 9877 15:33:30 -51.584059 0.080596 BFGS: 9878 15:33:30 -51.387022 0.025913 BFGS: 9879 15:33:30 -51.434803 0.072069 BFGS: 9880 15:33:30 -51.399649 0.050440 BFGS: 9881 15:33:30 -51.317837 0.029622 BFGS: 9882 15:33:30 -51.348077 0.028004 BFGS: 9883 15:33:30 -51.617939 0.082546 BFGS: 9884 15:33:30 -51.416146 0.071010 BFGS: 9885 15:33:30 -51.148467 0.009520 BFGS: 9886 15:33:30 -51.107279 0.040768 BFGS: 9887 15:33:30 -51.140665 0.039015 BFGS: 9888 15:33:30 -51.408269 0.024768 BFGS: 9889 15:33:30 -51.678796 0.086064 BFGS: 9890 15:33:30 -51.468462 0.073982 BFGS: 9891 15:33:30 -51.200220 0.035875 BFGS: 9892 15:33:30 -51.287500 0.031241 BFGS: 9893 15:33:30 -51.556698 0.079025 BFGS: 9894 15:33:30 -51.363475 0.027177 BFGS: 9895 15:33:30 -51.412766 0.070819 BFGS: 9896 15:33:30 -51.377138 0.026444 BFGS: 9897 15:33:30 -51.386827 0.025924 BFGS: 9898 15:33:30 -51.657113 0.084809 BFGS: 9899 15:33:30 -51.449827 0.072922 BFGS: 9900 15:33:30 -51.181786 0.011313 BFGS: 9901 15:33:30 -51.132882 0.008682 BFGS: 9902 15:33:31 -50.972157 0.000122 BFGS: 9903 15:33:31 -50.969886 0.047925 BFGS: 9904 15:33:31 -50.972151 0.000121 BFGS: 9905 15:33:31 -50.972145 0.000121 BFGS: 9906 15:33:31 -50.969273 0.000031 BFGS: 9907 15:33:31 -50.969861 0.047926 BFGS: 9908 15:33:31 -50.970445 0.047896 BFGS: 9909 15:33:31 -51.236212 0.033969 BFGS: 9910 15:33:31 -51.504849 0.076057 BFGS: 9911 15:33:31 -51.318841 0.029568 BFGS: 9912 15:33:31 -51.370778 0.021582 BFGS: 9913 15:33:31 -51.348849 0.027963 BFGS: 9914 15:33:31 -51.361225 0.021059 BFGS: 9915 15:33:31 -51.355904 0.027584 BFGS: 9916 15:33:31 -51.358918 0.027422 BFGS: 9917 15:33:31 -51.628898 0.083179 BFGS: 9918 15:33:31 -51.425575 0.071544 BFGS: 9919 15:33:31 -51.157790 0.038114 BFGS: 9920 15:33:31 -51.250540 0.033208 BFGS: 9921 15:33:31 -51.519332 0.076885 BFGS: 9922 15:33:31 -51.331317 0.019424 BFGS: 9923 15:33:31 -51.268073 0.032276 BFGS: 9924 15:33:31 -51.307534 0.030172 BFGS: 9925 15:33:31 -51.576955 0.080187 BFGS: 9926 15:33:31 -51.380904 0.026242 BFGS: 9927 15:33:31 -51.429090 0.071744 BFGS: 9928 15:33:31 -51.393803 0.025548 BFGS: 9929 15:33:31 -51.403064 0.025049 BFGS: 9930 15:33:31 -51.673532 0.085760 BFGS: 9931 15:33:31 -51.463942 0.073724 BFGS: 9932 15:33:31 -51.195745 0.036111 BFGS: 9933 15:33:31 -51.283604 0.031449 BFGS: 9934 15:33:31 -51.552759 0.078799 BFGS: 9935 15:33:31 -51.360086 0.027359 BFGS: 9936 15:33:31 -51.409599 0.024696 BFGS: 9937 15:33:31 -51.680141 0.086142 BFGS: 9938 15:33:31 -51.469617 0.074048 BFGS: 9939 15:33:31 -51.201365 0.012368 BFGS: 9940 15:33:31 -51.147917 0.009491 BFGS: 9941 15:33:31 -50.972441 0.047793 BFGS: 9942 15:33:31 -51.118758 0.040166 BFGS: 9943 15:33:31 -51.386130 0.025961 BFGS: 9944 15:33:31 -51.656409 0.084768 BFGS: 9945 15:33:31 -51.449221 0.072888 BFGS: 9946 15:33:31 -51.181187 0.011281 BFGS: 9947 15:33:31 -51.132422 0.039449 BFGS: 9948 15:33:31 -51.170336 0.037453 BFGS: 9949 15:33:31 -51.438249 0.072265 BFGS: 9950 15:33:31 -51.261467 0.032627 BFGS: 9951 15:33:31 -51.316328 0.029703 BFGS: 9952 15:33:31 -51.585840 0.080699 BFGS: 9953 15:33:31 -51.388554 0.025831 BFGS: 9954 15:33:31 -51.436234 0.072150 BFGS: 9955 15:33:31 -51.401115 0.025154 BFGS: 9956 15:33:31 -51.410191 0.024665 BFGS: 9957 15:33:31 -51.680740 0.086176 BFGS: 9958 15:33:31 -51.470131 0.074077 BFGS: 9959 15:33:31 -51.201874 0.012395 BFGS: 9960 15:33:31 -51.148307 0.038613 BFGS: 9961 15:33:32 -51.188842 0.036476 BFGS: 9962 15:33:32 -51.456963 0.073328 BFGS: 9963 15:33:32 -51.277595 0.031770 BFGS: 9964 15:33:32 -51.331678 0.028881 BFGS: 9965 15:33:32 -51.601363 0.081592 BFGS: 9966 15:33:32 -51.401900 0.025111 BFGS: 9967 15:33:32 -51.448687 0.072858 BFGS: 9968 15:33:32 -51.413875 0.070881 BFGS: 9969 15:33:32 -51.146221 0.038722 BFGS: 9970 15:33:32 -51.240461 0.033744 BFGS: 9971 15:33:32 -51.509141 0.076303 BFGS: 9972 15:33:32 -51.322538 0.029371 BFGS: 9973 15:33:32 -51.374262 0.026598 BFGS: 9974 15:33:32 -51.644416 0.084074 BFGS: 9975 15:33:32 -51.438908 0.072302 BFGS: 9976 15:33:32 -51.170989 0.010730 BFGS: 9977 15:33:32 -51.124586 0.008238 BFGS: 9978 15:33:32 -50.971854 0.047823 BFGS: 9979 15:33:32 -51.102084 0.041040 BFGS: 9980 15:33:32 -51.369270 0.026866 BFGS: 9981 15:33:32 -51.639367 0.083783 BFGS: 9982 15:33:32 -51.434570 0.072055 BFGS: 9983 15:33:32 -51.166696 0.037645 BFGS: 9984 15:33:32 -51.258296 0.032795 BFGS: 9985 15:33:32 -51.527177 0.077334 BFGS: 9986 15:33:32 -51.338063 0.028540 BFGS: 9987 15:33:32 -51.388913 0.022576 BFGS: 9988 15:33:32 -51.366434 0.027018 BFGS: 9989 15:33:32 -51.378672 0.026361 BFGS: 9990 15:33:32 -51.648876 0.084331 BFGS: 9991 15:33:32 -51.442741 0.072520 BFGS: 9992 15:33:32 -51.174778 0.037218 BFGS: 9993 15:33:32 -51.265338 0.032421 BFGS: 9994 15:33:32 -51.534299 0.077740 BFGS: 9995 15:33:32 -51.344200 0.020127 BFGS: 9996 15:33:32 -51.278123 0.031742 BFGS: 9997 15:33:32 -51.318534 0.029585 BFGS: 9998 15:33:32 -51.588071 0.080827 BFGS: 9999 15:33:32 -51.390472 0.025727 BFGS: 10000 15:33:32 -51.438025 0.072252 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0008458824141708714 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.81973558e-32]] cellpar = Cell([[9.39845068948253, -2.746869795066667e-30, -1.3310546946373611e-31], [-2.3471652201949947e-30, 9.398450689482438, 5.407190629794615e-16], [1.600139293212656e-31, 5.40719062979463e-16, 9.398450689482534]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.45882414e-04 -8.45882414e-04 -8.45882414e-04 8.91932248e-20 3.04341738e-36 2.02318647e-50] energy per atom = -12.859506208914697 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0