element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 17:40:26 334.916748 28.1339 BFGS: 1 17:40:26 330.643657 27.7887 BFGS: 2 17:40:26 326.430893 27.4473 BFGS: 3 17:40:26 322.276576 27.1142 BFGS: 4 17:40:26 318.176833 26.8019 BFGS: 5 17:40:26 314.129076 26.4928 BFGS: 6 17:40:26 310.132138 26.1868 BFGS: 7 17:40:26 306.184967 25.8840 BFGS: 8 17:40:26 302.286613 25.5841 BFGS: 9 17:40:26 298.436204 25.2873 BFGS: 10 17:40:26 294.632936 24.9933 BFGS: 11 17:40:26 290.876065 24.7023 BFGS: 12 17:40:26 287.164893 24.4140 BFGS: 13 17:40:26 283.498768 24.1286 BFGS: 14 17:40:26 279.877069 23.8460 BFGS: 15 17:40:26 276.299212 23.5660 BFGS: 16 17:40:26 272.764637 23.2887 BFGS: 17 17:40:26 269.272810 23.0141 BFGS: 18 17:40:26 265.823219 22.7420 BFGS: 19 17:40:26 262.415370 22.4726 BFGS: 20 17:40:26 259.048786 22.2056 BFGS: 21 17:40:26 255.723007 21.9412 BFGS: 22 17:40:26 252.437585 21.6792 BFGS: 23 17:40:26 249.192087 21.4197 BFGS: 24 17:40:26 245.986089 21.1626 BFGS: 25 17:40:26 242.819181 20.9078 BFGS: 26 17:40:26 239.690958 20.6554 BFGS: 27 17:40:26 236.601029 20.4053 BFGS: 28 17:40:26 233.549007 20.1575 BFGS: 29 17:40:26 230.534518 19.9120 BFGS: 30 17:40:26 227.557190 19.6687 BFGS: 31 17:40:26 224.616661 19.4276 BFGS: 32 17:40:26 221.712575 19.1887 BFGS: 33 17:40:26 218.844581 18.9519 BFGS: 34 17:40:26 216.012337 18.7173 BFGS: 35 17:40:26 213.215502 18.4847 BFGS: 36 17:40:26 210.453745 18.2543 BFGS: 37 17:40:26 207.726736 18.0259 BFGS: 38 17:40:26 205.033176 17.8147 BFGS: 39 17:40:26 202.367925 17.6086 BFGS: 40 17:40:26 199.730248 17.4046 BFGS: 41 17:40:26 197.120133 17.2024 BFGS: 42 17:40:26 194.537564 17.0022 BFGS: 43 17:40:26 191.982516 16.8038 BFGS: 44 17:40:26 189.454957 16.6072 BFGS: 45 17:40:26 186.954841 16.4124 BFGS: 46 17:40:26 184.482116 16.2194 BFGS: 47 17:40:26 182.036715 16.0281 BFGS: 48 17:40:26 179.618563 15.8385 BFGS: 49 17:40:26 177.227575 15.6506 BFGS: 50 17:40:26 174.863656 15.4644 BFGS: 51 17:40:26 172.526700 15.2798 BFGS: 52 17:40:26 170.216597 15.0968 BFGS: 53 17:40:26 167.933226 14.9154 BFGS: 54 17:40:26 165.676459 14.7355 BFGS: 55 17:40:26 163.446164 14.5572 BFGS: 56 17:40:26 161.242202 14.3804 BFGS: 57 17:40:26 159.064428 14.2051 BFGS: 58 17:40:26 156.912696 14.0312 BFGS: 59 17:40:26 154.786853 13.8588 BFGS: 60 17:40:26 152.686744 13.6879 BFGS: 61 17:40:26 150.612212 13.5184 BFGS: 62 17:40:26 148.563095 13.3503 BFGS: 63 17:40:26 146.539231 13.1836 BFGS: 64 17:40:26 144.540457 13.0182 BFGS: 65 17:40:26 142.566607 12.8542 BFGS: 66 17:40:26 140.617515 12.6916 BFGS: 67 17:40:26 138.693014 12.5303 BFGS: 68 17:40:26 136.792935 12.3702 BFGS: 69 17:40:26 134.917111 12.2115 BFGS: 70 17:40:26 133.065373 12.0540 BFGS: 71 17:40:26 131.237553 11.8979 BFGS: 72 17:40:26 129.433483 11.7429 BFGS: 73 17:40:26 127.652995 11.5892 BFGS: 74 17:40:26 125.895920 11.4367 BFGS: 75 17:40:26 124.162091 11.2855 BFGS: 76 17:40:26 122.451342 11.1354 BFGS: 77 17:40:26 120.763506 10.9865 BFGS: 78 17:40:26 119.098417 10.8388 BFGS: 79 17:40:26 117.455911 10.6922 BFGS: 80 17:40:26 115.835822 10.5468 BFGS: 81 17:40:26 114.237987 10.4025 BFGS: 82 17:40:26 112.662244 10.2593 BFGS: 83 17:40:26 111.108430 10.1173 BFGS: 84 17:40:26 109.576384 9.9763 BFGS: 85 17:40:26 108.065944 9.8365 BFGS: 86 17:40:26 106.576953 9.6977 BFGS: 87 17:40:26 105.109250 9.5600 BFGS: 88 17:40:26 103.662679 9.4233 BFGS: 89 17:40:26 102.237081 9.2877 BFGS: 90 17:40:26 100.832300 9.1531 BFGS: 91 17:40:26 99.448182 9.0195 BFGS: 92 17:40:26 98.084571 8.8870 BFGS: 93 17:40:26 96.741315 8.7554 BFGS: 94 17:40:26 95.418260 8.6249 BFGS: 95 17:40:26 94.115255 8.4953 BFGS: 96 17:40:26 92.832148 8.3668 BFGS: 97 17:40:26 91.568790 8.2391 BFGS: 98 17:40:26 90.325031 8.1125 BFGS: 99 17:40:26 89.100724 7.9868 BFGS: 100 17:40:26 87.895721 7.8620 BFGS: 101 17:40:26 86.709875 7.7382 BFGS: 102 17:40:27 85.543041 7.6152 BFGS: 103 17:40:27 84.395075 7.4932 BFGS: 104 17:40:27 83.265832 7.3721 BFGS: 105 17:40:27 82.155170 7.2519 BFGS: 106 17:40:27 81.062948 7.1326 BFGS: 107 17:40:27 79.989023 7.0142 BFGS: 108 17:40:27 78.933257 6.8966 BFGS: 109 17:40:27 77.895510 6.7799 BFGS: 110 17:40:27 76.875644 6.6641 BFGS: 111 17:40:27 75.873523 6.5491 BFGS: 112 17:40:27 74.888698 6.4450 BFGS: 113 17:40:27 73.918465 6.3556 BFGS: 114 17:40:27 72.962194 6.2668 BFGS: 115 17:40:27 72.019745 6.1786 BFGS: 116 17:40:27 71.090984 6.0912 BFGS: 117 17:40:27 70.175780 6.0043 BFGS: 118 17:40:27 69.274006 5.9181 BFGS: 119 17:40:27 68.385539 5.8325 BFGS: 120 17:40:27 67.510258 5.7475 BFGS: 121 17:40:27 66.648046 5.6631 BFGS: 122 17:40:27 65.798787 5.5793 BFGS: 123 17:40:27 64.962370 5.4961 BFGS: 124 17:40:27 64.138686 5.4136 BFGS: 125 17:40:27 63.327626 5.3316 BFGS: 126 17:40:27 62.529085 5.2502 BFGS: 127 17:40:27 61.742960 5.1694 BFGS: 128 17:40:27 60.969150 5.0892 BFGS: 129 17:40:27 60.207554 5.0095 BFGS: 130 17:40:27 59.458075 4.9304 BFGS: 131 17:40:27 58.720617 4.8519 BFGS: 132 17:40:27 57.995084 4.7739 BFGS: 133 17:40:27 57.281383 4.6965 BFGS: 134 17:40:27 56.579423 4.6196 BFGS: 135 17:40:27 55.889112 4.5432 BFGS: 136 17:40:27 55.210361 4.4674 BFGS: 137 17:40:27 54.543083 4.3922 BFGS: 138 17:40:27 53.887190 4.3174 BFGS: 139 17:40:27 53.242596 4.2432 BFGS: 140 17:40:27 52.609217 4.1695 BFGS: 141 17:40:27 51.986970 4.0963 BFGS: 142 17:40:27 51.375771 4.0237 BFGS: 143 17:40:27 50.775540 3.9515 BFGS: 144 17:40:27 50.186195 3.8798 BFGS: 145 17:40:27 49.607657 3.8087 BFGS: 146 17:40:27 49.039847 3.7380 BFGS: 147 17:40:27 48.482688 3.6678 BFGS: 148 17:40:27 47.936103 3.5981 BFGS: 149 17:40:27 47.400015 3.5289 BFGS: 150 17:40:27 46.874349 3.4601 BFGS: 151 17:40:27 46.359031 3.3918 BFGS: 152 17:40:27 45.853617 3.3340 BFGS: 153 17:40:27 45.356105 3.2861 BFGS: 154 17:40:27 44.866159 3.2388 BFGS: 155 17:40:27 44.382852 3.2060 BFGS: 156 17:40:27 43.903724 3.1797 BFGS: 157 17:40:27 43.428527 3.1536 BFGS: 158 17:40:27 42.957238 3.1276 BFGS: 159 17:40:27 42.489830 3.1018 BFGS: 160 17:40:27 42.026279 3.0762 BFGS: 161 17:40:27 41.566559 3.0507 BFGS: 162 17:40:27 41.110646 3.0254 BFGS: 163 17:40:27 40.658515 3.0003 BFGS: 164 17:40:27 40.210142 2.9753 BFGS: 165 17:40:27 39.765503 2.9505 BFGS: 166 17:40:27 39.324574 2.9258 BFGS: 167 17:40:27 38.887330 2.9013 BFGS: 168 17:40:27 38.453749 2.8770 BFGS: 169 17:40:27 38.023807 2.8528 BFGS: 170 17:40:27 37.597481 2.8288 BFGS: 171 17:40:27 37.174747 2.8049 BFGS: 172 17:40:27 36.755583 2.7812 BFGS: 173 17:40:27 36.339966 2.7577 BFGS: 174 17:40:27 35.927874 2.7343 BFGS: 175 17:40:27 35.519284 2.7110 BFGS: 176 17:40:27 35.114174 2.6879 BFGS: 177 17:40:27 34.712522 2.6649 BFGS: 178 17:40:27 34.314307 2.6421 BFGS: 179 17:40:27 33.919506 2.6194 BFGS: 180 17:40:27 33.528098 2.5969 BFGS: 181 17:40:27 33.140063 2.5745 BFGS: 182 17:40:27 32.755377 2.5522 BFGS: 183 17:40:27 32.374022 2.5301 BFGS: 184 17:40:27 31.995975 2.5081 BFGS: 185 17:40:28 31.621217 2.4863 BFGS: 186 17:40:28 31.249727 2.4646 BFGS: 187 17:40:28 30.881483 2.4430 BFGS: 188 17:40:28 30.516468 2.4216 BFGS: 189 17:40:28 30.154659 2.4003 BFGS: 190 17:40:28 29.796038 2.3791 BFGS: 191 17:40:28 29.440584 2.3581 BFGS: 192 17:40:28 29.088278 2.3372 BFGS: 193 17:40:28 28.739102 2.3164 BFGS: 194 17:40:28 28.393034 2.2958 BFGS: 195 17:40:28 28.050057 2.2752 BFGS: 196 17:40:28 27.710151 2.2548 BFGS: 197 17:40:28 27.373298 2.2346 BFGS: 198 17:40:28 27.039479 2.2144 BFGS: 199 17:40:28 26.708675 2.1944 BFGS: 200 17:40:28 26.380868 2.1745 BFGS: 201 17:40:28 26.056040 2.1547 BFGS: 202 17:40:28 25.734172 2.1350 BFGS: 203 17:40:28 25.415247 2.1155 BFGS: 204 17:40:28 25.099247 2.0961 BFGS: 205 17:40:28 24.786155 2.0768 BFGS: 206 17:40:28 24.475951 2.0576 BFGS: 207 17:40:28 24.168621 2.0385 BFGS: 208 17:40:28 23.864145 2.0195 BFGS: 209 17:40:28 23.562506 2.0007 BFGS: 210 17:40:28 23.263689 1.9820 BFGS: 211 17:40:28 22.967675 1.9633 BFGS: 212 17:40:28 22.674449 1.9448 BFGS: 213 17:40:28 22.383992 1.9264 BFGS: 214 17:40:28 22.096290 1.9081 BFGS: 215 17:40:28 21.811326 1.8899 BFGS: 216 17:40:28 21.529082 1.8719 BFGS: 217 17:40:28 21.249544 1.8539 BFGS: 218 17:40:28 20.972695 1.8360 BFGS: 219 17:40:28 20.698519 1.8183 BFGS: 220 17:40:28 20.427001 1.8006 BFGS: 221 17:40:28 20.158124 1.7831 BFGS: 222 17:40:28 19.891874 1.7656 BFGS: 223 17:40:28 19.628234 1.7483 BFGS: 224 17:40:28 19.367190 1.7311 BFGS: 225 17:40:28 19.108726 1.7139 BFGS: 226 17:40:28 18.852828 1.6969 BFGS: 227 17:40:28 18.599479 1.6799 BFGS: 228 17:40:28 18.348666 1.6631 BFGS: 229 17:40:28 18.100374 1.6464 BFGS: 230 17:40:28 17.854587 1.6297 BFGS: 231 17:40:28 17.611292 1.6132 BFGS: 232 17:40:28 17.370474 1.5967 BFGS: 233 17:40:28 17.132118 1.5803 BFGS: 234 17:40:28 16.896211 1.5641 BFGS: 235 17:40:28 16.662738 1.5479 BFGS: 236 17:40:28 16.431686 1.5318 BFGS: 237 17:40:28 16.203039 1.5158 BFGS: 238 17:40:28 15.976786 1.4999 BFGS: 239 17:40:28 15.752911 1.4841 BFGS: 240 17:40:28 15.531401 1.4684 BFGS: 241 17:40:28 15.312243 1.4528 BFGS: 242 17:40:28 15.095424 1.4373 BFGS: 243 17:40:28 14.880929 1.4218 BFGS: 244 17:40:28 14.668747 1.4065 BFGS: 245 17:40:28 14.458862 1.3912 BFGS: 246 17:40:28 14.251264 1.3760 BFGS: 247 17:40:28 14.045938 1.3609 BFGS: 248 17:40:28 13.842872 1.3459 BFGS: 249 17:40:28 13.642053 1.3310 BFGS: 250 17:40:28 13.443468 1.3161 BFGS: 251 17:40:28 13.247106 1.3014 BFGS: 252 17:40:28 13.052952 1.2867 BFGS: 253 17:40:28 12.860996 1.2721 BFGS: 254 17:40:28 12.671224 1.2576 BFGS: 255 17:40:28 12.483625 1.2431 BFGS: 256 17:40:28 12.298186 1.2288 BFGS: 257 17:40:28 12.114895 1.2145 BFGS: 258 17:40:28 11.933740 1.2003 BFGS: 259 17:40:28 11.754710 1.1862 BFGS: 260 17:40:28 11.577793 1.1721 BFGS: 261 17:40:28 11.402976 1.1582 BFGS: 262 17:40:28 11.230249 1.1443 BFGS: 263 17:40:28 11.059600 1.1305 BFGS: 264 17:40:28 10.891016 1.1168 BFGS: 265 17:40:28 10.724488 1.1031 BFGS: 266 17:40:28 10.560003 1.0895 BFGS: 267 17:40:28 10.397550 1.0760 BFGS: 268 17:40:28 10.237119 1.0626 BFGS: 269 17:40:28 10.078698 1.0492 BFGS: 270 17:40:28 9.922276 1.0359 BFGS: 271 17:40:28 9.767842 1.0227 BFGS: 272 17:40:28 9.615385 1.0096 BFGS: 273 17:40:28 9.464895 0.9965 BFGS: 274 17:40:28 9.316361 0.9835 BFGS: 275 17:40:28 9.169772 0.9706 BFGS: 276 17:40:28 9.025118 0.9577 BFGS: 277 17:40:28 8.882388 0.9449 BFGS: 278 17:40:28 8.741572 0.9322 BFGS: 279 17:40:28 8.602659 0.9196 BFGS: 280 17:40:28 8.465640 0.9070 BFGS: 281 17:40:28 8.330503 0.8945 BFGS: 282 17:40:28 8.197240 0.8820 BFGS: 283 17:40:28 8.065839 0.8697 BFGS: 284 17:40:28 7.936291 0.8573 BFGS: 285 17:40:28 7.808586 0.8451 BFGS: 286 17:40:28 7.682714 0.8329 BFGS: 287 17:40:28 7.558665 0.8208 BFGS: 288 17:40:28 7.436430 0.8087 BFGS: 289 17:40:29 7.315997 0.7970 BFGS: 290 17:40:29 7.197187 0.7870 BFGS: 291 17:40:29 7.079876 0.7772 BFGS: 292 17:40:29 6.964016 0.7675 BFGS: 293 17:40:29 6.849510 0.7592 BFGS: 294 17:40:29 6.736169 0.7515 BFGS: 295 17:40:29 6.623977 0.7438 BFGS: 296 17:40:29 6.512927 0.7362 BFGS: 297 17:40:29 6.403013 0.7286 BFGS: 298 17:40:29 6.294230 0.7210 BFGS: 299 17:40:29 6.186570 0.7135 BFGS: 300 17:40:29 6.080028 0.7061 BFGS: 301 17:40:29 5.974598 0.6986 BFGS: 302 17:40:29 5.870274 0.6912 BFGS: 303 17:40:29 5.767050 0.6839 BFGS: 304 17:40:29 5.664921 0.6766 BFGS: 305 17:40:29 5.563879 0.6693 BFGS: 306 17:40:29 5.463920 0.6621 BFGS: 307 17:40:29 5.365037 0.6548 BFGS: 308 17:40:29 5.267226 0.6477 BFGS: 309 17:40:29 5.170479 0.6405 BFGS: 310 17:40:29 5.074792 0.6334 BFGS: 311 17:40:29 4.980158 0.6264 BFGS: 312 17:40:29 4.886572 0.6194 BFGS: 313 17:40:29 4.794029 0.6124 BFGS: 314 17:40:29 4.702523 0.6054 BFGS: 315 17:40:29 4.612048 0.5985 BFGS: 316 17:40:29 4.522599 0.5916 BFGS: 317 17:40:29 4.434170 0.5847 BFGS: 318 17:40:29 4.346756 0.5779 BFGS: 319 17:40:29 4.260351 0.5711 BFGS: 320 17:40:29 4.174950 0.5644 BFGS: 321 17:40:29 4.090549 0.5577 BFGS: 322 17:40:29 4.007140 0.5510 BFGS: 323 17:40:29 3.924720 0.5443 BFGS: 324 17:40:29 3.843283 0.5377 BFGS: 325 17:40:29 3.762824 0.5311 BFGS: 326 17:40:29 3.683337 0.5246 BFGS: 327 17:40:29 3.604818 0.5180 BFGS: 328 17:40:29 3.527261 0.5115 BFGS: 329 17:40:29 3.450661 0.5051 BFGS: 330 17:40:29 3.375014 0.4986 BFGS: 331 17:40:29 3.300315 0.4922 BFGS: 332 17:40:29 3.226558 0.4858 BFGS: 333 17:40:29 3.153738 0.4795 BFGS: 334 17:40:29 3.081852 0.4732 BFGS: 335 17:40:29 3.010893 0.4669 BFGS: 336 17:40:29 2.940858 0.4606 BFGS: 337 17:40:29 2.871741 0.4544 BFGS: 338 17:40:29 2.803539 0.4482 BFGS: 339 17:40:29 2.736245 0.4421 BFGS: 340 17:40:29 2.669857 0.4359 BFGS: 341 17:40:29 2.604369 0.4298 BFGS: 342 17:40:29 2.539777 0.4237 BFGS: 343 17:40:29 2.476076 0.4177 BFGS: 344 17:40:29 2.413263 0.4116 BFGS: 345 17:40:29 2.351333 0.4056 BFGS: 346 17:40:29 2.290281 0.3996 BFGS: 347 17:40:29 2.230104 0.3937 BFGS: 348 17:40:29 2.170797 0.3878 BFGS: 349 17:40:29 2.112357 0.3819 BFGS: 350 17:40:29 2.054779 0.3760 BFGS: 351 17:40:29 1.998059 0.3701 BFGS: 352 17:40:29 1.942194 0.3643 BFGS: 353 17:40:29 1.887180 0.3585 BFGS: 354 17:40:29 1.833013 0.3528 BFGS: 355 17:40:29 1.779689 0.3470 BFGS: 356 17:40:29 1.727205 0.3413 BFGS: 357 17:40:29 1.675557 0.3356 BFGS: 358 17:40:29 1.624742 0.3299 BFGS: 359 17:40:29 1.574757 0.3243 BFGS: 360 17:40:29 1.525597 0.3186 BFGS: 361 17:40:29 1.477260 0.3130 BFGS: 362 17:40:29 1.429743 0.3074 BFGS: 363 17:40:29 1.383043 0.3019 BFGS: 364 17:40:29 1.337155 0.2963 BFGS: 365 17:40:29 1.292078 0.2908 BFGS: 366 17:40:29 1.247809 0.2853 BFGS: 367 17:40:29 1.204345 0.2799 BFGS: 368 17:40:29 1.161682 0.2744 BFGS: 369 17:40:29 1.119819 0.2690 BFGS: 370 17:40:29 1.078753 0.2636 BFGS: 371 17:40:29 1.038481 0.2582 BFGS: 372 17:40:29 0.999001 0.2528 BFGS: 373 17:40:29 0.960310 0.2475 BFGS: 374 17:40:29 0.922407 0.2421 BFGS: 375 17:40:29 0.885288 0.2368 BFGS: 376 17:40:29 0.848953 0.2316 BFGS: 377 17:40:29 0.813398 0.2263 BFGS: 378 17:40:29 0.778622 0.2210 BFGS: 379 17:40:29 0.744623 0.2158 BFGS: 380 17:40:29 0.711399 0.2106 BFGS: 381 17:40:29 0.678949 0.2054 BFGS: 382 17:40:29 0.647270 0.2003 BFGS: 383 17:40:29 0.616361 0.1951 BFGS: 384 17:40:29 0.586221 0.1900 BFGS: 385 17:40:29 0.556848 0.1849 BFGS: 386 17:40:29 0.528240 0.1798 BFGS: 387 17:40:29 0.500397 0.1747 BFGS: 388 17:40:29 0.473317 0.1696 BFGS: 389 17:40:29 0.446999 0.1646 BFGS: 390 17:40:29 0.421442 0.1595 BFGS: 391 17:40:29 0.396644 0.1545 BFGS: 392 17:40:29 0.372605 0.1495 BFGS: 393 17:40:29 0.349324 0.1446 BFGS: 394 17:40:29 0.326800 0.1396 BFGS: 395 17:40:29 0.305032 0.1347 BFGS: 396 17:40:29 0.284019 0.1297 BFGS: 397 17:40:29 0.263760 0.1248 BFGS: 398 17:40:29 0.244255 0.1199 BFGS: 399 17:40:29 0.225503 0.1151 BFGS: 400 17:40:29 0.207504 0.1102 BFGS: 401 17:40:29 0.190257 0.1054 BFGS: 402 17:40:29 0.173760 0.1005 BFGS: 403 17:40:29 0.158015 0.0957 BFGS: 404 17:40:29 0.143020 0.0909 BFGS: 405 17:40:29 0.128775 0.0862 BFGS: 406 17:40:29 0.115279 0.0814 BFGS: 407 17:40:29 0.102533 0.0766 BFGS: 408 17:40:29 0.090535 0.0719 BFGS: 409 17:40:30 0.079285 0.0672 BFGS: 410 17:40:30 0.068783 0.0625 BFGS: 411 17:40:30 0.059029 0.0578 BFGS: 412 17:40:30 0.050021 0.0531 BFGS: 413 17:40:30 0.041760 0.0485 BFGS: 414 17:40:30 0.034246 0.0438 BFGS: 415 17:40:30 0.027478 0.0392 BFGS: 416 17:40:30 0.021455 0.0346 BFGS: 417 17:40:30 0.016177 0.0300 BFGS: 418 17:40:30 0.011644 0.0254 BFGS: 419 17:40:30 0.007856 0.0208 BFGS: 420 17:40:30 0.004811 0.0163 BFGS: 421 17:40:30 0.002509 0.0117 BFGS: 422 17:40:30 0.000951 0.0072 BFGS: 423 17:40:30 0.000134 0.0027 BFGS: 424 17:40:30 0.000000 0.0000 BFGS: 425 17:40:30 -0.000000 0.0000 Minimization converged after 425 steps. Maximum force component: 7.301534468555373e-11 eV/Angstrom Maximum stress component: 5.8067517166197155e-12 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'] basis = [[0.111715 0.111715 0.111715] [0.388285 0.888285 0.611715] [0.888285 0.611715 0.388285] [0.611715 0.388285 0.888285] [0.611715 0.611715 0.611715] [0.888285 0.388285 0.111715] [0.388285 0.111715 0.888285] [0.111715 0.888285 0.388285] [0.888285 0.888285 0.888285] [0.611715 0.111715 0.388285] [0.111715 0.388285 0.611715] [0.388285 0.611715 0.111715] [0.388285 0.388285 0.388285] [0.111715 0.611715 0.888285] [0.611715 0.888285 0.111715] [0.888285 0.111715 0.611715]] cellpar = Cell([[15.469228636048653, -1.004127974471195e-36, 0.0], [-7.437842346224817e-37, 15.469228636048653, 0.0], [0.0, 0.0, 15.469228636048653]]) forces = [[-7.30153447e-11 -7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 -7.30153447e-11 7.30153447e-11] [-7.30153447e-11 7.30153447e-11 7.30153447e-11] [-7.30153447e-11 -7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 -7.30153447e-11 7.30153447e-11] [-7.30153447e-11 7.30153447e-11 7.30153447e-11] [ 7.30153447e-11 7.30153447e-11 7.30153447e-11] [-7.30153447e-11 -7.30153447e-11 7.30153447e-11] [-7.30153447e-11 7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 -7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 7.30153447e-11 7.30153447e-11] [-7.30153447e-11 -7.30153447e-11 7.30153447e-11] [-7.30153447e-11 7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 -7.30153447e-11 -7.30153447e-11]] stress = [-5.80675172e-12 -5.80675172e-12 -5.80675172e-12 0.00000000e+00 0.00000000e+00 -2.14620845e-36] energy per atom = -1.1102230246251565e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0