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_VashishtaKaliaNakano_2007_SiC__SM_196548226654_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 17:40:26 330.493706 24.8094 BFGS: 1 17:40:26 326.774198 24.4934 BFGS: 2 17:40:26 323.101388 24.1804 BFGS: 3 17:40:26 319.474885 23.8705 BFGS: 4 17:40:26 315.894299 23.5635 BFGS: 5 17:40:26 312.359239 23.2596 BFGS: 6 17:40:26 308.869321 22.9585 BFGS: 7 17:40:26 305.424160 22.6603 BFGS: 8 17:40:26 302.023373 22.3649 BFGS: 9 17:40:26 298.666580 22.0724 BFGS: 10 17:40:26 295.353405 21.7826 BFGS: 11 17:40:26 292.083471 21.4956 BFGS: 12 17:40:26 288.856407 21.2113 BFGS: 13 17:40:26 285.671551 20.9384 BFGS: 14 17:40:26 282.526468 20.6789 BFGS: 15 17:40:26 279.420492 20.4219 BFGS: 16 17:40:26 276.353265 20.1673 BFGS: 17 17:40:26 273.324436 19.9150 BFGS: 18 17:40:26 270.333654 19.6650 BFGS: 19 17:40:26 267.380379 19.4214 BFGS: 20 17:40:26 264.463031 19.1832 BFGS: 21 17:40:26 261.580944 18.9471 BFGS: 22 17:40:26 258.733836 18.7132 BFGS: 23 17:40:26 255.921427 18.4815 BFGS: 24 17:40:26 253.143436 18.2518 BFGS: 25 17:40:26 250.399587 18.0242 BFGS: 26 17:40:26 247.689604 17.7987 BFGS: 27 17:40:26 245.013213 17.5753 BFGS: 28 17:40:26 242.370142 17.3538 BFGS: 29 17:40:26 239.760120 17.1343 BFGS: 30 17:40:26 237.182878 16.9168 BFGS: 31 17:40:26 234.638149 16.7013 BFGS: 32 17:40:26 232.125668 16.4876 BFGS: 33 17:40:26 229.645172 16.2759 BFGS: 34 17:40:26 227.195981 16.0741 BFGS: 35 17:40:26 224.776625 15.8777 BFGS: 36 17:40:26 222.386789 15.6831 BFGS: 37 17:40:26 220.026230 15.4901 BFGS: 38 17:40:26 217.694707 15.2988 BFGS: 39 17:40:26 215.391980 15.1092 BFGS: 40 17:40:26 213.117812 14.9213 BFGS: 41 17:40:26 210.871967 14.7349 BFGS: 42 17:40:26 208.654211 14.5502 BFGS: 43 17:40:26 206.464312 14.3671 BFGS: 44 17:40:26 204.302041 14.1855 BFGS: 45 17:40:26 202.167171 14.0055 BFGS: 46 17:40:26 200.058927 13.8360 BFGS: 47 17:40:26 197.977241 13.6680 BFGS: 48 17:40:26 195.921829 13.5015 BFGS: 49 17:40:26 193.892407 13.3364 BFGS: 50 17:40:26 191.888698 13.1728 BFGS: 51 17:40:26 189.910430 13.0107 BFGS: 52 17:40:26 187.957337 12.8499 BFGS: 53 17:40:26 186.029158 12.6906 BFGS: 54 17:40:26 184.125636 12.5326 BFGS: 55 17:40:26 182.246520 12.3760 BFGS: 56 17:40:26 180.391562 12.2207 BFGS: 57 17:40:26 178.560520 12.0668 BFGS: 58 17:40:26 176.753154 11.9142 BFGS: 59 17:40:26 174.969231 11.7629 BFGS: 60 17:40:26 173.208519 11.6129 BFGS: 61 17:40:26 171.470791 11.4642 BFGS: 62 17:40:26 169.755824 11.3167 BFGS: 63 17:40:26 168.063398 11.1705 BFGS: 64 17:40:26 166.392961 11.0322 BFGS: 65 17:40:26 164.743643 10.8978 BFGS: 66 17:40:26 163.115235 10.7647 BFGS: 67 17:40:26 161.507469 10.6328 BFGS: 68 17:40:26 159.920086 10.5022 BFGS: 69 17:40:26 158.352248 10.3815 BFGS: 70 17:40:26 156.802451 10.2630 BFGS: 71 17:40:26 155.270478 10.1456 BFGS: 72 17:40:26 153.756179 10.0291 BFGS: 73 17:40:26 152.259409 9.9135 BFGS: 74 17:40:26 150.780021 9.7988 BFGS: 75 17:40:27 149.317872 9.6851 BFGS: 76 17:40:27 147.872820 9.5723 BFGS: 77 17:40:27 146.444724 9.4604 BFGS: 78 17:40:27 145.033445 9.3494 BFGS: 79 17:40:27 143.638843 9.2393 BFGS: 80 17:40:27 142.260784 9.1300 BFGS: 81 17:40:27 140.898960 9.0262 BFGS: 82 17:40:27 139.552084 8.9278 BFGS: 83 17:40:27 138.219740 8.8302 BFGS: 84 17:40:27 136.901814 8.7333 BFGS: 85 17:40:27 135.598193 8.6372 BFGS: 86 17:40:27 134.308768 8.5419 BFGS: 87 17:40:27 133.033428 8.4473 BFGS: 88 17:40:27 131.772064 8.3538 BFGS: 89 17:40:27 130.523638 8.2724 BFGS: 90 17:40:27 129.287240 8.1916 BFGS: 91 17:40:27 128.062780 8.1114 BFGS: 92 17:40:27 126.850170 8.0318 BFGS: 93 17:40:27 125.649322 7.9529 BFGS: 94 17:40:27 124.460150 7.8745 BFGS: 95 17:40:27 123.282570 7.7967 BFGS: 96 17:40:27 122.116496 7.7195 BFGS: 97 17:40:27 120.961846 7.6429 BFGS: 98 17:40:27 119.818537 7.5669 BFGS: 99 17:40:27 118.686489 7.4914 BFGS: 100 17:40:27 117.565619 7.4165 BFGS: 101 17:40:27 116.455849 7.3422 BFGS: 102 17:40:27 115.357101 7.2684 BFGS: 103 17:40:27 114.269212 7.1973 BFGS: 104 17:40:27 113.191707 7.1286 BFGS: 105 17:40:27 112.124480 7.0603 BFGS: 106 17:40:27 111.067461 6.9926 BFGS: 107 17:40:27 110.020575 6.9253 BFGS: 108 17:40:27 108.983753 6.8586 BFGS: 109 17:40:27 107.956918 6.7928 BFGS: 110 17:40:27 106.939619 6.7310 BFGS: 111 17:40:27 105.931525 6.6697 BFGS: 112 17:40:27 104.932571 6.6089 BFGS: 113 17:40:27 103.942696 6.5484 BFGS: 114 17:40:27 102.961765 6.4904 BFGS: 115 17:40:27 101.989470 6.4342 BFGS: 116 17:40:27 101.025773 6.3785 BFGS: 117 17:40:27 100.070605 6.3232 BFGS: 118 17:40:27 99.123894 6.2683 BFGS: 119 17:40:27 98.185572 6.2138 BFGS: 120 17:40:27 97.255570 6.1597 BFGS: 121 17:40:27 96.333822 6.1059 BFGS: 122 17:40:27 95.420261 6.0526 BFGS: 123 17:40:27 94.514820 5.9997 BFGS: 124 17:40:27 93.617434 5.9471 BFGS: 125 17:40:27 92.728038 5.8949 BFGS: 126 17:40:27 91.846569 5.8432 BFGS: 127 17:40:27 90.972963 5.7917 BFGS: 128 17:40:27 90.107158 5.7407 BFGS: 129 17:40:27 89.249091 5.6900 BFGS: 130 17:40:27 88.398702 5.6397 BFGS: 131 17:40:27 87.555931 5.5897 BFGS: 132 17:40:27 86.720716 5.5401 BFGS: 133 17:40:27 85.893000 5.4909 BFGS: 134 17:40:27 85.072724 5.4420 BFGS: 135 17:40:27 84.259829 5.3934 BFGS: 136 17:40:27 83.454260 5.3452 BFGS: 137 17:40:27 82.655958 5.2973 BFGS: 138 17:40:27 81.864869 5.2498 BFGS: 139 17:40:27 81.080937 5.2026 BFGS: 140 17:40:27 80.304045 5.1574 BFGS: 141 17:40:27 79.533717 5.1143 BFGS: 142 17:40:27 78.769798 5.0715 BFGS: 143 17:40:27 78.012244 5.0290 BFGS: 144 17:40:27 77.261013 4.9868 BFGS: 145 17:40:27 76.516060 4.9448 BFGS: 146 17:40:27 75.777344 4.9032 BFGS: 147 17:40:27 75.044821 4.8618 BFGS: 148 17:40:27 74.318451 4.8207 BFGS: 149 17:40:27 73.598192 4.7798 BFGS: 150 17:40:27 72.884002 4.7393 BFGS: 151 17:40:27 72.175841 4.6990 BFGS: 152 17:40:27 71.473669 4.6590 BFGS: 153 17:40:27 70.777446 4.6192 BFGS: 154 17:40:27 70.087133 4.5797 BFGS: 155 17:40:27 69.402689 4.5405 BFGS: 156 17:40:27 68.724078 4.5015 BFGS: 157 17:40:27 68.051259 4.4628 BFGS: 158 17:40:27 67.384196 4.4243 BFGS: 159 17:40:27 66.722850 4.3861 BFGS: 160 17:40:27 66.067185 4.3481 BFGS: 161 17:40:27 65.417163 4.3104 BFGS: 162 17:40:27 64.772748 4.2729 BFGS: 163 17:40:27 64.133903 4.2357 BFGS: 164 17:40:27 63.500593 4.1987 BFGS: 165 17:40:27 62.872782 4.1620 BFGS: 166 17:40:27 62.250436 4.1255 BFGS: 167 17:40:28 61.633518 4.0892 BFGS: 168 17:40:28 61.021994 4.0532 BFGS: 169 17:40:28 60.415831 4.0174 BFGS: 170 17:40:28 59.814994 3.9818 BFGS: 171 17:40:28 59.219450 3.9465 BFGS: 172 17:40:28 58.629164 3.9114 BFGS: 173 17:40:28 58.044105 3.8765 BFGS: 174 17:40:28 57.464239 3.8418 BFGS: 175 17:40:28 56.889534 3.8074 BFGS: 176 17:40:28 56.319958 3.7732 BFGS: 177 17:40:28 55.755479 3.7392 BFGS: 178 17:40:28 55.196065 3.7054 BFGS: 179 17:40:28 54.641685 3.6718 BFGS: 180 17:40:28 54.092307 3.6384 BFGS: 181 17:40:28 53.547902 3.6053 BFGS: 182 17:40:28 53.008438 3.5724 BFGS: 183 17:40:28 52.473885 3.5396 BFGS: 184 17:40:28 51.944213 3.5071 BFGS: 185 17:40:28 51.419392 3.4748 BFGS: 186 17:40:28 50.899393 3.4426 BFGS: 187 17:40:28 50.384187 3.4107 BFGS: 188 17:40:28 49.873744 3.3790 BFGS: 189 17:40:28 49.368035 3.3475 BFGS: 190 17:40:28 48.867032 3.3161 BFGS: 191 17:40:28 48.370707 3.2850 BFGS: 192 17:40:28 47.879032 3.2541 BFGS: 193 17:40:28 47.391977 3.2233 BFGS: 194 17:40:28 46.909517 3.1928 BFGS: 195 17:40:28 46.431622 3.1624 BFGS: 196 17:40:28 45.958267 3.1322 BFGS: 197 17:40:28 45.489423 3.1022 BFGS: 198 17:40:28 45.025065 3.0724 BFGS: 199 17:40:28 44.565165 3.0428 BFGS: 200 17:40:28 44.109696 3.0133 BFGS: 201 17:40:28 43.658633 2.9840 BFGS: 202 17:40:28 43.211950 2.9549 BFGS: 203 17:40:28 42.769621 2.9260 BFGS: 204 17:40:28 42.331619 2.8973 BFGS: 205 17:40:28 41.897920 2.8687 BFGS: 206 17:40:28 41.468497 2.8403 BFGS: 207 17:40:28 41.043327 2.8121 BFGS: 208 17:40:28 40.622384 2.7841 BFGS: 209 17:40:28 40.205642 2.7562 BFGS: 210 17:40:28 39.793079 2.7285 BFGS: 211 17:40:28 39.384668 2.7009 BFGS: 212 17:40:28 38.980386 2.6736 BFGS: 213 17:40:28 38.580209 2.6463 BFGS: 214 17:40:28 38.184113 2.6193 BFGS: 215 17:40:28 37.792073 2.5924 BFGS: 216 17:40:28 37.404067 2.5657 BFGS: 217 17:40:28 37.020071 2.5391 BFGS: 218 17:40:28 36.640062 2.5127 BFGS: 219 17:40:28 36.264015 2.4864 BFGS: 220 17:40:28 35.891909 2.4603 BFGS: 221 17:40:28 35.523721 2.4344 BFGS: 222 17:40:28 35.159428 2.4086 BFGS: 223 17:40:28 34.799007 2.3830 BFGS: 224 17:40:28 34.442436 2.3575 BFGS: 225 17:40:28 34.089692 2.3321 BFGS: 226 17:40:28 33.740754 2.3069 BFGS: 227 17:40:28 33.395600 2.2819 BFGS: 228 17:40:28 33.054207 2.2570 BFGS: 229 17:40:28 32.716555 2.2322 BFGS: 230 17:40:28 32.382621 2.2076 BFGS: 231 17:40:28 32.052384 2.1832 BFGS: 232 17:40:28 31.725823 2.1589 BFGS: 233 17:40:28 31.402917 2.1347 BFGS: 234 17:40:28 31.083644 2.1107 BFGS: 235 17:40:28 30.767984 2.0868 BFGS: 236 17:40:28 30.455916 2.0630 BFGS: 237 17:40:28 30.147420 2.0394 BFGS: 238 17:40:28 29.842475 2.0159 BFGS: 239 17:40:28 29.541060 1.9925 BFGS: 240 17:40:28 29.243156 1.9693 BFGS: 241 17:40:28 28.948742 1.9463 BFGS: 242 17:40:28 28.657798 1.9233 BFGS: 243 17:40:28 28.370305 1.9005 BFGS: 244 17:40:28 28.086242 1.8778 BFGS: 245 17:40:28 27.805591 1.8553 BFGS: 246 17:40:28 27.528331 1.8328 BFGS: 247 17:40:28 27.254444 1.8105 BFGS: 248 17:40:28 26.983909 1.7884 BFGS: 249 17:40:28 26.716708 1.7663 BFGS: 250 17:40:28 26.452823 1.7444 BFGS: 251 17:40:28 26.192233 1.7226 BFGS: 252 17:40:28 25.934921 1.7009 BFGS: 253 17:40:28 25.680867 1.6794 BFGS: 254 17:40:28 25.430053 1.6580 BFGS: 255 17:40:28 25.182461 1.6367 BFGS: 256 17:40:28 24.938072 1.6155 BFGS: 257 17:40:28 24.696867 1.5947 BFGS: 258 17:40:28 24.458455 1.5782 BFGS: 259 17:40:28 24.222538 1.5617 BFGS: 260 17:40:28 23.989101 1.5453 BFGS: 261 17:40:28 23.758130 1.5291 BFGS: 262 17:40:28 23.529610 1.5129 BFGS: 263 17:40:28 23.303529 1.4968 BFGS: 264 17:40:28 23.079871 1.4808 BFGS: 265 17:40:28 22.858623 1.4649 BFGS: 266 17:40:28 22.639771 1.4490 BFGS: 267 17:40:28 22.423302 1.4333 BFGS: 268 17:40:28 22.209202 1.4176 BFGS: 269 17:40:28 21.997458 1.4021 BFGS: 270 17:40:28 21.788057 1.3866 BFGS: 271 17:40:28 21.580984 1.3712 BFGS: 272 17:40:28 21.376228 1.3559 BFGS: 273 17:40:28 21.173775 1.3406 BFGS: 274 17:40:28 20.973611 1.3255 BFGS: 275 17:40:28 20.775725 1.3104 BFGS: 276 17:40:28 20.580104 1.2954 BFGS: 277 17:40:28 20.386734 1.2805 BFGS: 278 17:40:28 20.195604 1.2657 BFGS: 279 17:40:28 20.006700 1.2510 BFGS: 280 17:40:28 19.820011 1.2363 BFGS: 281 17:40:28 19.635524 1.2217 BFGS: 282 17:40:28 19.453226 1.2072 BFGS: 283 17:40:28 19.273106 1.1928 BFGS: 284 17:40:29 19.095152 1.1785 BFGS: 285 17:40:29 18.919352 1.1642 BFGS: 286 17:40:29 18.745693 1.1500 BFGS: 287 17:40:29 18.574165 1.1359 BFGS: 288 17:40:29 18.404754 1.1218 BFGS: 289 17:40:29 18.237451 1.1079 BFGS: 290 17:40:29 18.072242 1.0940 BFGS: 291 17:40:29 17.909117 1.0802 BFGS: 292 17:40:29 17.748065 1.0664 BFGS: 293 17:40:29 17.589073 1.0528 BFGS: 294 17:40:29 17.432131 1.0392 BFGS: 295 17:40:29 17.277228 1.0256 BFGS: 296 17:40:29 17.124352 1.0122 BFGS: 297 17:40:29 16.973493 0.9988 BFGS: 298 17:40:29 16.824640 0.9855 BFGS: 299 17:40:29 16.677781 0.9723 BFGS: 300 17:40:29 16.532906 0.9591 BFGS: 301 17:40:29 16.390005 0.9460 BFGS: 302 17:40:29 16.249066 0.9330 BFGS: 303 17:40:29 16.110080 0.9200 BFGS: 304 17:40:29 15.973035 0.9071 BFGS: 305 17:40:29 15.837921 0.8943 BFGS: 306 17:40:29 15.704729 0.8815 BFGS: 307 17:40:29 15.573447 0.8689 BFGS: 308 17:40:29 15.444066 0.8562 BFGS: 309 17:40:29 15.316576 0.8437 BFGS: 310 17:40:29 15.190966 0.8312 BFGS: 311 17:40:29 15.067226 0.8188 BFGS: 312 17:40:29 14.945346 0.8066 BFGS: 313 17:40:29 14.824788 0.8013 BFGS: 314 17:40:29 14.704976 0.7963 BFGS: 315 17:40:29 14.585902 0.7914 BFGS: 316 17:40:29 14.467564 0.7865 BFGS: 317 17:40:29 14.349957 0.7817 BFGS: 318 17:40:29 14.233078 0.7768 BFGS: 319 17:40:29 14.116924 0.7720 BFGS: 320 17:40:29 14.001489 0.7672 BFGS: 321 17:40:29 13.886772 0.7625 BFGS: 322 17:40:29 13.772768 0.7577 BFGS: 323 17:40:29 13.659475 0.7530 BFGS: 324 17:40:29 13.546887 0.7483 BFGS: 325 17:40:29 13.435003 0.7437 BFGS: 326 17:40:29 13.323818 0.7390 BFGS: 327 17:40:29 13.213329 0.7344 BFGS: 328 17:40:29 13.103533 0.7298 BFGS: 329 17:40:29 12.994426 0.7252 BFGS: 330 17:40:29 12.886005 0.7206 BFGS: 331 17:40:29 12.778267 0.7161 BFGS: 332 17:40:29 12.671208 0.7116 BFGS: 333 17:40:29 12.564825 0.7071 BFGS: 334 17:40:29 12.459114 0.7026 BFGS: 335 17:40:29 12.354073 0.6982 BFGS: 336 17:40:29 12.249699 0.6937 BFGS: 337 17:40:29 12.145987 0.6893 BFGS: 338 17:40:29 12.042935 0.6849 BFGS: 339 17:40:29 11.940539 0.6806 BFGS: 340 17:40:29 11.838797 0.6762 BFGS: 341 17:40:29 11.737705 0.6719 BFGS: 342 17:40:29 11.637260 0.6676 BFGS: 343 17:40:29 11.537460 0.6633 BFGS: 344 17:40:29 11.438300 0.6590 BFGS: 345 17:40:29 11.339779 0.6548 BFGS: 346 17:40:29 11.241892 0.6506 BFGS: 347 17:40:29 11.144637 0.6464 BFGS: 348 17:40:29 11.048011 0.6422 BFGS: 349 17:40:29 10.952011 0.6380 BFGS: 350 17:40:29 10.856633 0.6339 BFGS: 351 17:40:29 10.761876 0.6298 BFGS: 352 17:40:29 10.667736 0.6256 BFGS: 353 17:40:29 10.574209 0.6216 BFGS: 354 17:40:29 10.481294 0.6175 BFGS: 355 17:40:29 10.388988 0.6134 BFGS: 356 17:40:29 10.297287 0.6094 BFGS: 357 17:40:29 10.206188 0.6054 BFGS: 358 17:40:29 10.115689 0.6014 BFGS: 359 17:40:29 10.025787 0.5974 BFGS: 360 17:40:29 9.936480 0.5935 BFGS: 361 17:40:29 9.847764 0.5896 BFGS: 362 17:40:29 9.759636 0.5856 BFGS: 363 17:40:29 9.672095 0.5817 BFGS: 364 17:40:29 9.585136 0.5779 BFGS: 365 17:40:29 9.498758 0.5740 BFGS: 366 17:40:29 9.412958 0.5701 BFGS: 367 17:40:29 9.327733 0.5663 BFGS: 368 17:40:29 9.243081 0.5625 BFGS: 369 17:40:29 9.158998 0.5587 BFGS: 370 17:40:29 9.075482 0.5549 BFGS: 371 17:40:29 8.992531 0.5512 BFGS: 372 17:40:29 8.910142 0.5474 BFGS: 373 17:40:29 8.828313 0.5437 BFGS: 374 17:40:29 8.747040 0.5400 BFGS: 375 17:40:29 8.666321 0.5363 BFGS: 376 17:40:29 8.586154 0.5327 BFGS: 377 17:40:29 8.506536 0.5290 BFGS: 378 17:40:29 8.427465 0.5254 BFGS: 379 17:40:29 8.348938 0.5217 BFGS: 380 17:40:29 8.270953 0.5181 BFGS: 381 17:40:29 8.193507 0.5145 BFGS: 382 17:40:29 8.116597 0.5110 BFGS: 383 17:40:29 8.040222 0.5074 BFGS: 384 17:40:29 7.964379 0.5039 BFGS: 385 17:40:29 7.889066 0.5004 BFGS: 386 17:40:29 7.814279 0.4968 BFGS: 387 17:40:29 7.740017 0.4934 BFGS: 388 17:40:29 7.666278 0.4899 BFGS: 389 17:40:29 7.593058 0.4864 BFGS: 390 17:40:29 7.520356 0.4830 BFGS: 391 17:40:29 7.448170 0.4795 BFGS: 392 17:40:29 7.376496 0.4761 BFGS: 393 17:40:29 7.305333 0.4727 BFGS: 394 17:40:29 7.234678 0.4693 BFGS: 395 17:40:29 7.164530 0.4660 BFGS: 396 17:40:29 7.094885 0.4626 BFGS: 397 17:40:29 7.025742 0.4593 BFGS: 398 17:40:29 6.957098 0.4560 BFGS: 399 17:40:29 6.888952 0.4527 BFGS: 400 17:40:29 6.821300 0.4494 BFGS: 401 17:40:29 6.754141 0.4461 BFGS: 402 17:40:29 6.687472 0.4428 BFGS: 403 17:40:29 6.621292 0.4396 BFGS: 404 17:40:29 6.555598 0.4363 BFGS: 405 17:40:29 6.490388 0.4331 BFGS: 406 17:40:29 6.425660 0.4299 BFGS: 407 17:40:29 6.361411 0.4267 BFGS: 408 17:40:30 6.297640 0.4235 BFGS: 409 17:40:30 6.234345 0.4204 BFGS: 410 17:40:30 6.171523 0.4172 BFGS: 411 17:40:30 6.109172 0.4141 BFGS: 412 17:40:30 6.047291 0.4110 BFGS: 413 17:40:30 5.985877 0.4078 BFGS: 414 17:40:30 5.924928 0.4048 BFGS: 415 17:40:30 5.864441 0.4017 BFGS: 416 17:40:30 5.804416 0.3986 BFGS: 417 17:40:30 5.744851 0.3955 BFGS: 418 17:40:30 5.685742 0.3925 BFGS: 419 17:40:30 5.627088 0.3895 BFGS: 420 17:40:30 5.568887 0.3865 BFGS: 421 17:40:30 5.511137 0.3835 BFGS: 422 17:40:30 5.453836 0.3805 BFGS: 423 17:40:30 5.396983 0.3775 BFGS: 424 17:40:30 5.340575 0.3745 BFGS: 425 17:40:30 5.284610 0.3716 BFGS: 426 17:40:30 5.229086 0.3686 BFGS: 427 17:40:30 5.174002 0.3657 BFGS: 428 17:40:30 5.119355 0.3628 BFGS: 429 17:40:30 5.065144 0.3599 BFGS: 430 17:40:30 5.011367 0.3570 BFGS: 431 17:40:30 4.958022 0.3542 BFGS: 432 17:40:30 4.905107 0.3513 BFGS: 433 17:40:30 4.852620 0.3484 BFGS: 434 17:40:30 4.800559 0.3456 BFGS: 435 17:40:30 4.748923 0.3428 BFGS: 436 17:40:30 4.697709 0.3400 BFGS: 437 17:40:30 4.646917 0.3372 BFGS: 438 17:40:30 4.596543 0.3344 BFGS: 439 17:40:30 4.546587 0.3316 BFGS: 440 17:40:30 4.497047 0.3288 BFGS: 441 17:40:30 4.447920 0.3261 BFGS: 442 17:40:30 4.399205 0.3233 BFGS: 443 17:40:30 4.350900 0.3206 BFGS: 444 17:40:30 4.303004 0.3179 BFGS: 445 17:40:30 4.255514 0.3152 BFGS: 446 17:40:30 4.208429 0.3125 BFGS: 447 17:40:30 4.161748 0.3098 BFGS: 448 17:40:30 4.115468 0.3071 BFGS: 449 17:40:30 4.069588 0.3045 BFGS: 450 17:40:30 4.024107 0.3018 BFGS: 451 17:40:30 3.979022 0.2992 BFGS: 452 17:40:30 3.934331 0.2966 BFGS: 453 17:40:30 3.890034 0.2940 BFGS: 454 17:40:30 3.846128 0.2913 BFGS: 455 17:40:30 3.802612 0.2888 BFGS: 456 17:40:30 3.759485 0.2862 BFGS: 457 17:40:30 3.716744 0.2836 BFGS: 458 17:40:30 3.674387 0.2810 BFGS: 459 17:40:30 3.632415 0.2785 BFGS: 460 17:40:30 3.590824 0.2760 BFGS: 461 17:40:30 3.549613 0.2734 BFGS: 462 17:40:30 3.508780 0.2709 BFGS: 463 17:40:30 3.468325 0.2684 BFGS: 464 17:40:30 3.428245 0.2659 BFGS: 465 17:40:30 3.388538 0.2634 BFGS: 466 17:40:30 3.349204 0.2609 BFGS: 467 17:40:30 3.310241 0.2585 BFGS: 468 17:40:30 3.271647 0.2560 BFGS: 469 17:40:30 3.233420 0.2536 BFGS: 470 17:40:30 3.195560 0.2511 BFGS: 471 17:40:30 3.158064 0.2487 BFGS: 472 17:40:30 3.120931 0.2463 BFGS: 473 17:40:30 3.084160 0.2439 BFGS: 474 17:40:30 3.047749 0.2415 BFGS: 475 17:40:30 3.011696 0.2391 BFGS: 476 17:40:30 2.976000 0.2367 BFGS: 477 17:40:30 2.940661 0.2344 BFGS: 478 17:40:30 2.905675 0.2320 BFGS: 479 17:40:30 2.871042 0.2297 BFGS: 480 17:40:30 2.836760 0.2273 BFGS: 481 17:40:30 2.802828 0.2250 BFGS: 482 17:40:30 2.769245 0.2227 BFGS: 483 17:40:30 2.736008 0.2204 BFGS: 484 17:40:30 2.703117 0.2181 BFGS: 485 17:40:30 2.670570 0.2158 BFGS: 486 17:40:30 2.638366 0.2135 BFGS: 487 17:40:30 2.606503 0.2112 BFGS: 488 17:40:30 2.574980 0.2090 BFGS: 489 17:40:30 2.543795 0.2067 BFGS: 490 17:40:30 2.512947 0.2045 BFGS: 491 17:40:30 2.482436 0.2022 BFGS: 492 17:40:30 2.452258 0.2000 BFGS: 493 17:40:30 2.422414 0.1978 BFGS: 494 17:40:30 2.392879 0.1959 BFGS: 495 17:40:30 2.363624 0.1941 BFGS: 496 17:40:30 2.334646 0.1923 BFGS: 497 17:40:30 2.305941 0.1905 BFGS: 498 17:40:30 2.277505 0.1887 BFGS: 499 17:40:30 2.249335 0.1869 BFGS: 500 17:40:30 2.221396 0.1855 BFGS: 501 17:40:30 2.193671 0.1841 BFGS: 502 17:40:30 2.166158 0.1827 BFGS: 503 17:40:30 2.138858 0.1813 BFGS: 504 17:40:30 2.111769 0.1799 BFGS: 505 17:40:30 2.084890 0.1785 BFGS: 506 17:40:30 2.058220 0.1771 BFGS: 507 17:40:30 2.031759 0.1757 BFGS: 508 17:40:30 2.005507 0.1743 BFGS: 509 17:40:30 1.979461 0.1729 BFGS: 510 17:40:30 1.953621 0.1715 BFGS: 511 17:40:30 1.927987 0.1702 BFGS: 512 17:40:30 1.902557 0.1688 BFGS: 513 17:40:30 1.877331 0.1674 BFGS: 514 17:40:30 1.852308 0.1661 BFGS: 515 17:40:30 1.827488 0.1647 BFGS: 516 17:40:30 1.802868 0.1634 BFGS: 517 17:40:30 1.778450 0.1621 BFGS: 518 17:40:30 1.754231 0.1607 BFGS: 519 17:40:30 1.730211 0.1594 BFGS: 520 17:40:30 1.706389 0.1581 BFGS: 521 17:40:30 1.682765 0.1568 BFGS: 522 17:40:30 1.659338 0.1555 BFGS: 523 17:40:30 1.636107 0.1542 BFGS: 524 17:40:30 1.613071 0.1529 BFGS: 525 17:40:30 1.590229 0.1516 BFGS: 526 17:40:30 1.567581 0.1503 BFGS: 527 17:40:30 1.545126 0.1490 BFGS: 528 17:40:30 1.522863 0.1477 BFGS: 529 17:40:30 1.500792 0.1464 BFGS: 530 17:40:30 1.478911 0.1452 BFGS: 531 17:40:30 1.457220 0.1439 BFGS: 532 17:40:30 1.435719 0.1426 BFGS: 533 17:40:30 1.414406 0.1414 BFGS: 534 17:40:31 1.393281 0.1401 BFGS: 535 17:40:31 1.372342 0.1389 BFGS: 536 17:40:31 1.351591 0.1377 BFGS: 537 17:40:31 1.331025 0.1364 BFGS: 538 17:40:31 1.310643 0.1352 BFGS: 539 17:40:31 1.290446 0.1340 BFGS: 540 17:40:31 1.270433 0.1327 BFGS: 541 17:40:31 1.250602 0.1315 BFGS: 542 17:40:31 1.230954 0.1303 BFGS: 543 17:40:31 1.211486 0.1291 BFGS: 544 17:40:31 1.192200 0.1279 BFGS: 545 17:40:31 1.173094 0.1267 BFGS: 546 17:40:31 1.154167 0.1255 BFGS: 547 17:40:31 1.135418 0.1243 BFGS: 548 17:40:31 1.116848 0.1231 BFGS: 549 17:40:31 1.098455 0.1219 BFGS: 550 17:40:31 1.080238 0.1208 BFGS: 551 17:40:31 1.062198 0.1196 BFGS: 552 17:40:31 1.044333 0.1184 BFGS: 553 17:40:31 1.026643 0.1173 BFGS: 554 17:40:31 1.009126 0.1161 BFGS: 555 17:40:31 0.991783 0.1150 BFGS: 556 17:40:31 0.974613 0.1138 BFGS: 557 17:40:31 0.957614 0.1127 BFGS: 558 17:40:31 0.940787 0.1115 BFGS: 559 17:40:31 0.924131 0.1104 BFGS: 560 17:40:31 0.907645 0.1092 BFGS: 561 17:40:31 0.891328 0.1081 BFGS: 562 17:40:31 0.875180 0.1070 BFGS: 563 17:40:31 0.859201 0.1059 BFGS: 564 17:40:31 0.843389 0.1048 BFGS: 565 17:40:31 0.827744 0.1036 BFGS: 566 17:40:31 0.812265 0.1025 BFGS: 567 17:40:31 0.796952 0.1014 BFGS: 568 17:40:31 0.781804 0.1003 BFGS: 569 17:40:31 0.766821 0.0992 BFGS: 570 17:40:31 0.752001 0.0981 BFGS: 571 17:40:31 0.737345 0.0971 BFGS: 572 17:40:31 0.722852 0.0960 BFGS: 573 17:40:31 0.708520 0.0949 BFGS: 574 17:40:31 0.694350 0.0938 BFGS: 575 17:40:31 0.680341 0.0928 BFGS: 576 17:40:31 0.666492 0.0917 BFGS: 577 17:40:31 0.652803 0.0906 BFGS: 578 17:40:31 0.639273 0.0896 BFGS: 579 17:40:31 0.625901 0.0885 BFGS: 580 17:40:31 0.612688 0.0875 BFGS: 581 17:40:31 0.599631 0.0864 BFGS: 582 17:40:31 0.586732 0.0854 BFGS: 583 17:40:31 0.573989 0.0843 BFGS: 584 17:40:31 0.561401 0.0833 BFGS: 585 17:40:31 0.548968 0.0823 BFGS: 586 17:40:31 0.536690 0.0812 BFGS: 587 17:40:31 0.524566 0.0802 BFGS: 588 17:40:31 0.512596 0.0792 BFGS: 589 17:40:31 0.500778 0.0782 BFGS: 590 17:40:31 0.489112 0.0771 BFGS: 591 17:40:31 0.477598 0.0761 BFGS: 592 17:40:31 0.466236 0.0751 BFGS: 593 17:40:31 0.455024 0.0741 BFGS: 594 17:40:31 0.443962 0.0731 BFGS: 595 17:40:31 0.433049 0.0721 BFGS: 596 17:40:31 0.422286 0.0711 BFGS: 597 17:40:31 0.411671 0.0702 BFGS: 598 17:40:31 0.401204 0.0692 BFGS: 599 17:40:31 0.390884 0.0682 BFGS: 600 17:40:31 0.380711 0.0672 BFGS: 601 17:40:31 0.370685 0.0662 BFGS: 602 17:40:31 0.360804 0.0653 BFGS: 603 17:40:31 0.351069 0.0643 BFGS: 604 17:40:31 0.341479 0.0633 BFGS: 605 17:40:31 0.332032 0.0624 BFGS: 606 17:40:31 0.322730 0.0614 BFGS: 607 17:40:31 0.313571 0.0605 BFGS: 608 17:40:31 0.304554 0.0595 BFGS: 609 17:40:31 0.295680 0.0586 BFGS: 610 17:40:31 0.286947 0.0576 BFGS: 611 17:40:31 0.278356 0.0567 BFGS: 612 17:40:31 0.269905 0.0558 BFGS: 613 17:40:31 0.261595 0.0548 BFGS: 614 17:40:31 0.253424 0.0539 BFGS: 615 17:40:31 0.245393 0.0530 BFGS: 616 17:40:31 0.237500 0.0520 BFGS: 617 17:40:31 0.229745 0.0511 BFGS: 618 17:40:31 0.222129 0.0502 BFGS: 619 17:40:31 0.214649 0.0493 BFGS: 620 17:40:31 0.207307 0.0484 BFGS: 621 17:40:31 0.200100 0.0475 BFGS: 622 17:40:31 0.193030 0.0466 BFGS: 623 17:40:31 0.186094 0.0457 BFGS: 624 17:40:31 0.179294 0.0448 BFGS: 625 17:40:31 0.172628 0.0439 BFGS: 626 17:40:31 0.166096 0.0430 BFGS: 627 17:40:31 0.159698 0.0421 BFGS: 628 17:40:31 0.153433 0.0412 BFGS: 629 17:40:31 0.147300 0.0403 BFGS: 630 17:40:31 0.141299 0.0395 BFGS: 631 17:40:31 0.135430 0.0386 BFGS: 632 17:40:31 0.129692 0.0377 BFGS: 633 17:40:31 0.124085 0.0368 BFGS: 634 17:40:31 0.118608 0.0360 BFGS: 635 17:40:31 0.113260 0.0351 BFGS: 636 17:40:31 0.108043 0.0343 BFGS: 637 17:40:31 0.102954 0.0334 BFGS: 638 17:40:31 0.097993 0.0325 BFGS: 639 17:40:31 0.093161 0.0317 BFGS: 640 17:40:31 0.088456 0.0308 BFGS: 641 17:40:31 0.083879 0.0300 BFGS: 642 17:40:31 0.079428 0.0292 BFGS: 643 17:40:31 0.075103 0.0283 BFGS: 644 17:40:31 0.070904 0.0275 BFGS: 645 17:40:31 0.066831 0.0267 BFGS: 646 17:40:31 0.062883 0.0258 BFGS: 647 17:40:31 0.059059 0.0250 BFGS: 648 17:40:31 0.055359 0.0242 BFGS: 649 17:40:31 0.051783 0.0234 BFGS: 650 17:40:31 0.048331 0.0225 BFGS: 651 17:40:31 0.045001 0.0217 BFGS: 652 17:40:31 0.041793 0.0209 BFGS: 653 17:40:31 0.038708 0.0201 BFGS: 654 17:40:31 0.035744 0.0193 BFGS: 655 17:40:31 0.032902 0.0185 BFGS: 656 17:40:31 0.030180 0.0177 BFGS: 657 17:40:31 0.027579 0.0169 BFGS: 658 17:40:31 0.025098 0.0161 BFGS: 659 17:40:31 0.022736 0.0153 BFGS: 660 17:40:32 0.020493 0.0145 BFGS: 661 17:40:32 0.018370 0.0137 BFGS: 662 17:40:32 0.016364 0.0129 BFGS: 663 17:40:32 0.014477 0.0121 BFGS: 664 17:40:32 0.012707 0.0114 BFGS: 665 17:40:32 0.011054 0.0106 BFGS: 666 17:40:32 0.009518 0.0098 BFGS: 667 17:40:32 0.008098 0.0090 BFGS: 668 17:40:32 0.006795 0.0083 BFGS: 669 17:40:32 0.005607 0.0075 BFGS: 670 17:40:32 0.004534 0.0067 BFGS: 671 17:40:32 0.003576 0.0060 BFGS: 672 17:40:32 0.002732 0.0052 BFGS: 673 17:40:32 0.002003 0.0045 BFGS: 674 17:40:32 0.001387 0.0037 BFGS: 675 17:40:32 0.000885 0.0030 BFGS: 676 17:40:32 0.000495 0.0022 BFGS: 677 17:40:32 0.000218 0.0015 BFGS: 678 17:40:32 0.000053 0.0007 BFGS: 679 17:40:32 0.000000 0.0000 BFGS: 680 17:40:32 0.000000 0.0000 Minimization converged after 680 steps. Maximum force component: 1.2207548768444542e-10 eV/Angstrom Maximum stress component: 2.1614526065783188e-11 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 = [[0.12827154 0.12827154 0.12827154] [0.37172846 0.87172846 0.62827154] [0.87172846 0.62827154 0.37172846] [0.62827154 0.37172846 0.87172846] [0.62827154 0.62827154 0.62827154] [0.87172846 0.37172846 0.12827154] [0.37172846 0.12827154 0.87172846] [0.12827154 0.87172846 0.37172846] [0.87172846 0.87172846 0.87172846] [0.62827154 0.12827154 0.37172846] [0.12827154 0.37172846 0.62827154] [0.37172846 0.62827154 0.12827154] [0.37172846 0.37172846 0.37172846] [0.12827154 0.62827154 0.87172846] [0.62827154 0.87172846 0.12827154] [0.87172846 0.12827154 0.62827154]] cellpar = Cell([[20.781822781944644, -1.3783925908878426e-36, 0.0], [8.984023265032194e-37, 20.781822781944644, 0.0], [0.0, 0.0, 20.781822781944644]]) forces = [[ 1.22075488e-10 1.22075488e-10 1.22075488e-10] [-1.22075488e-10 -1.22075488e-10 1.22075488e-10] [-1.22075488e-10 1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 -1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 1.22075488e-10 1.22075488e-10] [-1.22075488e-10 -1.22075488e-10 1.22075488e-10] [-1.22075488e-10 1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 -1.22075488e-10 -1.22075488e-10] [-1.22075488e-10 -1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 -1.22075488e-10 1.22075488e-10] [-1.22075488e-10 1.22075488e-10 1.22075488e-10] [-1.22075488e-10 -1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 -1.22075488e-10 1.22075488e-10] [-1.22075488e-10 1.22075488e-10 1.22075488e-10]] stress = [-2.16145261e-11 -2.16145261e-11 -2.16145261e-11 0.00000000e+00 0.00000000e+00 -4.42998306e-45] 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