element(s): ['Cu', 'Mg'] AFLOW prototype label: AB2_oF48_70_e_ef Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['22.1695', '0.36500147', '0.076961591', '0.80038325', '0.035567123', '0.50381643'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Mg', 'Mg'] representative atom coordinates = [[0.82461675 0. 0. ] [0.58943288 0. 0. ] [0. 0.12118357 0. ]] spacegroup = 70 cell = [[22.1695, 0, 0], [0, 8.0919, 0], [0, 0, 1.7062]] ========================================= Step Time Energy fmax BFGS: 0 09:50:13 264.413827 31.546923 BFGS: 1 09:50:15 260.842787 31.067523 BFGS: 2 09:50:16 257.661339 30.768460 BFGS: 3 09:50:17 254.449300 30.447064 BFGS: 4 09:50:18 252.077268 30.208290 BFGS: 5 09:50:19 249.895214 29.992917 BFGS: 6 09:50:20 247.764876 29.781329 BFGS: 7 09:50:21 245.672802 29.573544 BFGS: 8 09:50:22 243.602925 29.368578 BFGS: 9 09:50:23 241.546641 29.165920 BFGS: 10 09:50:24 239.498327 28.965214 BFGS: 11 09:50:25 237.454291 28.766239 BFGS: 12 09:50:27 235.412067 28.568849 BFGS: 13 09:50:28 233.369965 28.372914 BFGS: 14 09:50:28 231.326797 28.178354 BFGS: 15 09:50:30 229.281701 27.985117 BFGS: 16 09:50:31 227.234031 27.793136 BFGS: 17 09:50:32 225.183264 27.602366 BFGS: 18 09:50:33 223.128961 27.412782 BFGS: 19 09:50:33 221.070734 27.224338 BFGS: 20 09:50:35 219.008210 27.036996 BFGS: 21 09:50:35 216.941018 26.850735 BFGS: 22 09:50:36 214.868790 26.665518 BFGS: 23 09:50:38 212.791130 26.481302 BFGS: 24 09:50:39 210.707618 26.298067 BFGS: 25 09:50:40 208.617807 26.115775 BFGS: 26 09:50:41 206.521212 25.934380 BFGS: 27 09:50:42 204.417294 25.753854 BFGS: 28 09:50:43 202.305474 25.574158 BFGS: 29 09:50:44 200.185114 25.395236 BFGS: 30 09:50:45 198.055502 25.217052 BFGS: 31 09:50:46 195.915865 25.039562 BFGS: 32 09:50:47 193.765345 24.862698 BFGS: 33 09:50:48 191.602982 24.686412 BFGS: 34 09:50:49 189.427720 24.510645 BFGS: 35 09:50:50 187.238383 24.335314 BFGS: 36 09:50:51 185.033652 24.160351 BFGS: 37 09:50:52 182.812057 23.985679 BFGS: 38 09:50:53 180.571955 23.811188 BFGS: 39 09:50:54 178.311485 23.636779 BFGS: 40 09:50:55 176.028552 23.462340 BFGS: 41 09:50:57 173.756801 23.290442 BFGS: 42 09:50:58 171.534584 23.123937 BFGS: 43 09:50:59 169.357067 22.962392 BFGS: 44 09:51:00 167.218610 22.805312 BFGS: 45 09:51:01 165.112188 22.652127 BFGS: 46 09:51:02 163.028690 22.502156 BFGS: 47 09:51:03 160.955797 22.354529 BFGS: 48 09:51:04 158.876070 22.208099 BFGS: 49 09:51:05 156.763303 22.061307 BFGS: 50 09:51:07 154.574547 21.911844 BFGS: 51 09:51:08 152.228989 21.755803 BFGS: 52 09:51:09 149.538404 21.585033 BFGS: 53 09:51:10 146.360780 21.400091 BFGS: 54 09:51:11 143.662287 21.235465 BFGS: 55 09:51:12 141.745162 21.083570 BFGS: 56 09:51:13 140.174023 20.946912 BFGS: 57 09:51:13 138.815837 20.812434 BFGS: 58 09:51:14 137.582296 20.681894 BFGS: 59 09:51:16 136.426835 20.553819 BFGS: 60 09:51:17 135.322695 20.427754 BFGS: 61 09:51:18 134.253677 20.303351 BFGS: 62 09:51:19 133.209375 20.180395 BFGS: 63 09:51:20 132.182757 20.058740 BFGS: 64 09:51:22 131.168868 19.938266 BFGS: 65 09:51:23 130.164096 19.818886 BFGS: 66 09:51:24 129.165737 19.700543 BFGS: 67 09:51:25 128.171731 19.583180 BFGS: 68 09:51:26 127.180494 19.466748 BFGS: 69 09:51:27 126.190802 19.351221 BFGS: 70 09:51:28 125.201716 19.236567 BFGS: 71 09:51:29 124.212526 19.122754 BFGS: 72 09:51:30 123.222707 19.009768 BFGS: 73 09:51:32 122.231885 18.897592 BFGS: 74 09:51:33 121.239815 18.786202 BFGS: 75 09:51:34 120.246355 18.675590 BFGS: 76 09:51:35 119.251451 18.565745 BFGS: 77 09:51:36 118.255119 18.456649 BFGS: 78 09:51:37 117.257431 18.348298 BFGS: 79 09:51:38 116.258508 18.240686 BFGS: 80 09:51:39 115.258506 18.133795 BFGS: 81 09:51:40 114.257609 18.027625 BFGS: 82 09:51:41 113.256023 17.922171 BFGS: 83 09:51:42 112.253969 17.817420 BFGS: 84 09:51:43 111.251675 17.713368 BFGS: 85 09:51:44 110.249378 17.610016 BFGS: 86 09:51:45 109.247316 17.507350 BFGS: 87 09:51:46 108.245725 17.405367 BFGS: 88 09:51:47 107.244838 17.304069 BFGS: 89 09:51:48 106.244884 17.203442 BFGS: 90 09:51:49 105.246082 17.103483 BFGS: 91 09:51:50 104.248646 17.004195 BFGS: 92 09:51:51 103.252778 16.905564 BFGS: 93 09:51:52 102.258673 16.807588 BFGS: 94 09:51:53 101.266513 16.710269 BFGS: 95 09:51:54 100.276470 16.613594 BFGS: 96 09:51:55 99.288708 16.517561 BFGS: 97 09:51:56 98.303377 16.422169 BFGS: 98 09:51:58 97.320618 16.327411 BFGS: 99 09:51:59 96.340562 16.233279 BFGS: 100 09:52:00 95.363328 16.139774 BFGS: 101 09:52:01 94.389028 16.046890 BFGS: 102 09:52:02 93.417763 15.954618 BFGS: 103 09:52:03 92.449623 15.862960 BFGS: 104 09:52:04 91.484694 15.771908 BFGS: 105 09:52:05 90.523050 15.681454 BFGS: 106 09:52:06 89.564759 15.591599 BFGS: 107 09:52:07 88.609882 15.502337 BFGS: 108 09:52:08 87.658471 15.413658 BFGS: 109 09:52:09 86.710573 15.325562 BFGS: 110 09:52:10 85.766229 15.238045 BFGS: 111 09:52:11 84.825475 15.151097 BFGS: 112 09:52:12 83.888341 15.064716 BFGS: 113 09:52:13 82.954852 14.978900 BFGS: 114 09:52:14 82.025030 14.893638 BFGS: 115 09:52:15 81.098890 14.808928 BFGS: 116 09:52:17 80.176445 14.724769 BFGS: 117 09:52:18 79.257705 14.641148 BFGS: 118 09:52:19 78.342677 14.558064 BFGS: 119 09:52:20 77.431364 14.475515 BFGS: 120 09:52:21 76.523766 14.393490 BFGS: 121 09:52:22 75.619882 14.311987 BFGS: 122 09:52:23 74.719708 14.231004 BFGS: 123 09:52:24 73.823238 14.150531 BFGS: 124 09:52:25 72.930465 14.070564 BFGS: 125 09:52:26 72.041380 13.991102 BFGS: 126 09:52:27 71.155972 13.912136 BFGS: 127 09:52:28 70.274229 13.833662 BFGS: 128 09:52:29 69.396139 13.755677 BFGS: 129 09:52:30 68.521688 13.678175 BFGS: 130 09:52:31 67.650861 13.601149 BFGS: 131 09:52:33 66.783642 13.524599 BFGS: 132 09:52:34 65.920016 13.448517 BFGS: 133 09:52:35 65.059966 13.372897 BFGS: 134 09:52:36 64.203474 13.297738 BFGS: 135 09:52:37 63.350525 13.223034 BFGS: 136 09:52:39 62.501099 13.148778 BFGS: 137 09:52:40 61.655179 13.074969 BFGS: 138 09:52:41 60.812746 13.001603 BFGS: 139 09:52:42 59.973783 12.928670 BFGS: 140 09:52:43 59.138270 12.856171 BFGS: 141 09:52:44 58.306190 12.784102 BFGS: 142 09:52:45 57.477524 12.712453 BFGS: 143 09:52:46 56.652254 12.641225 BFGS: 144 09:52:47 55.830362 12.570413 BFGS: 145 09:52:48 55.011828 12.500009 BFGS: 146 09:52:50 54.196635 12.430013 BFGS: 147 09:52:51 53.384765 12.360421 BFGS: 148 09:52:52 52.576201 12.291226 BFGS: 149 09:52:53 51.770924 12.222425 BFGS: 150 09:52:54 50.968917 12.154016 BFGS: 151 09:52:55 50.170163 12.085993 BFGS: 152 09:52:56 49.374644 12.018351 BFGS: 153 09:52:57 48.582344 11.951091 BFGS: 154 09:52:58 47.793247 11.884203 BFGS: 155 09:52:59 47.007335 11.817687 BFGS: 156 09:53:01 46.224594 11.751540 BFGS: 157 09:53:02 45.445006 11.685756 BFGS: 158 09:53:03 44.668555 11.620331 BFGS: 159 09:53:04 43.895228 11.555265 BFGS: 160 09:53:05 43.125008 11.490551 BFGS: 161 09:53:06 42.357880 11.426185 BFGS: 162 09:53:07 41.593830 11.362168 BFGS: 163 09:53:08 40.832844 11.298493 BFGS: 164 09:53:09 40.074907 11.235156 BFGS: 165 09:53:10 39.320004 11.172157 BFGS: 166 09:53:11 38.568123 11.109491 BFGS: 167 09:53:13 37.819250 11.047154 BFGS: 168 09:53:13 37.073371 10.985144 BFGS: 169 09:53:15 36.330474 10.923458 BFGS: 170 09:53:16 35.590546 10.862091 BFGS: 171 09:53:17 34.853574 10.801042 BFGS: 172 09:53:18 34.119545 10.740308 BFGS: 173 09:53:19 33.388448 10.679884 BFGS: 174 09:53:20 32.660270 10.619770 BFGS: 175 09:53:21 31.935000 10.559962 BFGS: 176 09:53:22 31.212627 10.500455 BFGS: 177 09:53:24 30.493138 10.441248 BFGS: 178 09:53:25 29.776522 10.382341 BFGS: 179 09:53:26 29.062769 10.323726 BFGS: 180 09:53:27 28.351868 10.265403 BFGS: 181 09:53:28 27.643808 10.207372 BFGS: 182 09:53:29 26.938579 10.149625 BFGS: 183 09:53:30 26.236170 10.092163 BFGS: 184 09:53:31 25.536571 10.034984 BFGS: 185 09:53:32 24.839772 9.978084 BFGS: 186 09:53:33 24.145763 9.921459 BFGS: 187 09:53:34 23.454535 9.865111 BFGS: 188 09:53:36 22.766078 9.809034 BFGS: 189 09:53:37 22.080383 9.753227 BFGS: 190 09:53:38 21.397440 9.697689 BFGS: 191 09:53:39 20.717240 9.642415 BFGS: 192 09:53:40 20.039774 9.587404 BFGS: 193 09:53:41 19.365034 9.532656 BFGS: 194 09:53:42 18.693009 9.478166 BFGS: 195 09:53:43 18.023693 9.423932 BFGS: 196 09:53:44 17.357075 9.369954 BFGS: 197 09:53:46 16.693149 9.316229 BFGS: 198 09:53:47 16.031904 9.262754 BFGS: 199 09:53:48 15.373334 9.209529 BFGS: 200 09:53:49 14.717429 9.156551 BFGS: 201 09:53:50 14.064182 9.103818 BFGS: 202 09:53:51 13.413585 9.051330 BFGS: 203 09:53:52 12.765629 8.999085 BFGS: 204 09:53:53 12.120308 8.947081 BFGS: 205 09:53:54 11.477612 8.895319 BFGS: 206 09:53:55 10.837533 8.843798 BFGS: 207 09:53:57 10.200065 8.792515 BFGS: 208 09:53:58 9.565198 8.741471 BFGS: 209 09:53:59 8.932926 8.690664 BFGS: 210 09:54:00 8.303239 8.640093 BFGS: 211 09:54:01 7.676131 8.589758 BFGS: 212 09:54:02 7.051592 8.539658 BFGS: 213 09:54:03 6.429616 8.489792 BFGS: 214 09:54:04 5.810195 8.440158 BFGS: 215 09:54:06 5.193319 8.390757 BFGS: 216 09:54:07 4.578983 8.341586 BFGS: 217 09:54:08 3.967176 8.292646 BFGS: 218 09:54:09 3.357892 8.243936 BFGS: 219 09:54:10 2.751123 8.195454 BFGS: 220 09:54:11 2.146860 8.147200 BFGS: 221 09:54:12 1.545096 8.099174 BFGS: 222 09:54:13 0.945822 8.051374 BFGS: 223 09:54:14 0.349032 8.003799 BFGS: 224 09:54:15 -0.245285 7.956450 BFGS: 225 09:54:16 -0.837134 7.909325 BFGS: 226 09:54:17 -1.426525 7.862423 BFGS: 227 09:54:18 -2.013464 7.815744 BFGS: 228 09:54:19 -2.597961 7.769287 BFGS: 229 09:54:20 -3.180022 7.723051 BFGS: 230 09:54:21 -3.759655 7.677037 BFGS: 231 09:54:23 -4.336869 7.631242 BFGS: 232 09:54:24 -4.911672 7.585666 BFGS: 233 09:54:25 -5.484070 7.540310 BFGS: 234 09:54:26 -6.054072 7.495171 BFGS: 235 09:54:27 -6.621686 7.450250 BFGS: 236 09:54:28 -7.186918 7.405545 BFGS: 237 09:54:29 -7.749778 7.361057 BFGS: 238 09:54:30 -8.310273 7.316784 BFGS: 239 09:54:32 -8.868411 7.272725 BFGS: 240 09:54:33 -9.424199 7.228882 BFGS: 241 09:54:34 -9.977644 7.185251 BFGS: 242 09:54:35 -10.528756 7.141834 BFGS: 243 09:54:36 -11.077541 7.098630 BFGS: 244 09:54:37 -11.624008 7.055637 BFGS: 245 09:54:38 -12.168163 7.012855 BFGS: 246 09:54:39 -12.710015 6.970284 BFGS: 247 09:54:40 -13.249571 6.927922 BFGS: 248 09:54:41 -13.786839 6.885771 BFGS: 249 09:54:42 -14.321826 6.843828 BFGS: 250 09:54:44 -14.854541 6.802093 BFGS: 251 09:54:45 -15.384991 6.760566 BFGS: 252 09:54:46 -15.913183 6.719247 BFGS: 253 09:54:47 -16.439125 6.678133 BFGS: 254 09:54:48 -16.962824 6.637225 BFGS: 255 09:54:49 -17.484289 6.596524 BFGS: 256 09:54:50 -18.003527 6.556026 BFGS: 257 09:54:51 -18.520544 6.515733 BFGS: 258 09:54:52 -19.035350 6.475643 BFGS: 259 09:54:53 -19.547951 6.435757 BFGS: 260 09:54:54 -20.058355 6.396072 BFGS: 261 09:54:56 -20.566569 6.356590 BFGS: 262 09:54:57 -21.072600 6.317310 BFGS: 263 09:54:58 -21.576457 6.278229 BFGS: 264 09:54:59 -22.078146 6.239349 BFGS: 265 09:55:00 -22.577675 6.200669 BFGS: 266 09:55:01 -23.075052 6.162187 BFGS: 267 09:55:02 -23.570282 6.123904 BFGS: 268 09:55:03 -24.063375 6.085818 BFGS: 269 09:55:04 -24.554337 6.047930 BFGS: 270 09:55:05 -25.043175 6.010238 BFGS: 271 09:55:06 -25.529897 5.972743 BFGS: 272 09:55:07 -26.014509 5.935443 BFGS: 273 09:55:08 -26.497019 5.898337 BFGS: 274 09:55:10 -26.977434 5.861427 BFGS: 275 09:55:11 -27.455762 5.824709 BFGS: 276 09:55:12 -27.932008 5.788185 BFGS: 277 09:55:13 -28.406181 5.751853 BFGS: 278 09:55:14 -28.878287 5.715713 BFGS: 279 09:55:15 -29.348333 5.679765 BFGS: 280 09:55:16 -29.816326 5.644007 BFGS: 281 09:55:17 -30.282273 5.608439 BFGS: 282 09:55:19 -30.746181 5.573060 BFGS: 283 09:55:20 -31.208057 5.537871 BFGS: 284 09:55:21 -31.667906 5.502870 BFGS: 285 09:55:22 -32.125737 5.468056 BFGS: 286 09:55:23 -32.581556 5.433429 BFGS: 287 09:55:25 -33.035369 5.398989 BFGS: 288 09:55:26 -33.487183 5.364734 BFGS: 289 09:55:27 -33.937004 5.330665 BFGS: 290 09:55:28 -34.384840 5.296780 BFGS: 291 09:55:29 -34.830696 5.263079 BFGS: 292 09:55:30 -35.274579 5.229561 BFGS: 293 09:55:31 -35.716495 5.196226 BFGS: 294 09:55:32 -36.156451 5.163072 BFGS: 295 09:55:34 -36.594453 5.130101 BFGS: 296 09:55:35 -37.030507 5.097309 BFGS: 297 09:55:36 -37.464620 5.064698 BFGS: 298 09:55:37 -37.896797 5.032266 BFGS: 299 09:55:38 -38.327045 5.000013 BFGS: 300 09:55:39 -38.755369 4.967938 BFGS: 301 09:55:40 -39.181776 4.936040 BFGS: 302 09:55:41 -39.606272 4.904319 BFGS: 303 09:55:42 -40.028862 4.872774 BFGS: 304 09:55:44 -40.449552 4.841405 BFGS: 305 09:55:45 -40.868349 4.810211 BFGS: 306 09:55:46 -41.285257 4.779190 BFGS: 307 09:55:47 -41.700283 4.748343 BFGS: 308 09:55:48 -42.113432 4.717668 BFGS: 309 09:55:49 -42.524710 4.687165 BFGS: 310 09:55:50 -42.934122 4.656833 BFGS: 311 09:55:51 -43.341675 4.626671 BFGS: 312 09:55:52 -43.747372 4.596678 BFGS: 313 09:55:53 -44.151220 4.566853 BFGS: 314 09:55:54 -44.553225 4.537197 BFGS: 315 09:55:55 -44.953391 4.507706 BFGS: 316 09:55:56 -45.351723 4.478381 BFGS: 317 09:55:57 -45.748227 4.449221 BFGS: 318 09:55:58 -46.142909 4.420226 BFGS: 319 09:55:59 -46.535772 4.391393 BFGS: 320 09:56:00 -46.926822 4.362723 BFGS: 321 09:56:01 -47.316064 4.334215 BFGS: 322 09:56:02 -47.703503 4.305867 BFGS: 323 09:56:03 -48.089143 4.277679 BFGS: 324 09:56:04 -48.472990 4.249651 BFGS: 325 09:56:05 -48.855047 4.221780 BFGS: 326 09:56:06 -49.235320 4.194068 BFGS: 327 09:56:08 -49.613812 4.166512 BFGS: 328 09:56:09 -49.990529 4.139112 BFGS: 329 09:56:10 -50.365475 4.111867 BFGS: 330 09:56:11 -50.738653 4.084777 BFGS: 331 09:56:12 -51.110069 4.057840 BFGS: 332 09:56:13 -51.479727 4.031056 BFGS: 333 09:56:14 -51.847630 4.004424 BFGS: 334 09:56:15 -52.213782 3.977943 BFGS: 335 09:56:16 -52.578188 3.951613 BFGS: 336 09:56:17 -52.940852 3.925432 BFGS: 337 09:56:18 -53.301778 3.899400 BFGS: 338 09:56:20 -53.660968 3.873516 BFGS: 339 09:56:21 -54.018428 3.847780 BFGS: 340 09:56:22 -54.374161 3.822191 BFGS: 341 09:56:23 -54.728170 3.796747 BFGS: 342 09:56:24 -55.080459 3.771449 BFGS: 343 09:56:25 -55.431032 3.746294 BFGS: 344 09:56:26 -55.779892 3.721284 BFGS: 345 09:56:27 -56.127043 3.696417 BFGS: 346 09:56:28 -56.472489 3.671691 BFGS: 347 09:56:29 -56.816232 3.647108 BFGS: 348 09:56:30 -57.158276 3.622665 BFGS: 349 09:56:31 -57.498624 3.598362 BFGS: 350 09:56:32 -57.837280 3.574198 BFGS: 351 09:56:33 -58.174246 3.550174 BFGS: 352 09:56:34 -58.509527 3.526287 BFGS: 353 09:56:35 -58.843126 3.502537 BFGS: 354 09:56:36 -59.175044 3.478924 BFGS: 355 09:56:38 -59.505286 3.455447 BFGS: 356 09:56:38 -59.833855 3.432105 BFGS: 357 09:56:40 -60.160754 3.408897 BFGS: 358 09:56:41 -60.485986 3.385824 BFGS: 359 09:56:42 -60.809553 3.362883 BFGS: 360 09:56:43 -61.131460 3.340074 BFGS: 361 09:56:44 -61.451708 3.317398 BFGS: 362 09:56:45 -61.770301 3.294852 BFGS: 363 09:56:46 -62.087242 3.272437 BFGS: 364 09:56:47 -62.402534 3.250152 BFGS: 365 09:56:48 -62.716180 3.227995 BFGS: 366 09:56:49 -63.028183 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0.164111 BFGS: 724 10:02:56 -98.212878 0.159555 BFGS: 725 10:02:57 -98.215387 0.153493 BFGS: 726 10:02:58 -98.217128 0.147915 BFGS: 727 10:02:59 -98.218019 0.145581 BFGS: 728 10:03:00 -98.218544 0.145459 BFGS: 729 10:03:01 -98.218826 0.145525 BFGS: 730 10:03:02 -98.219045 0.144281 BFGS: 731 10:03:03 -98.219196 0.142011 BFGS: 732 10:03:04 -98.219320 0.138744 BFGS: 733 10:03:05 -98.219386 0.136699 BFGS: 734 10:03:06 -98.219425 0.134429 BFGS: 735 10:03:07 -98.219438 0.133880 BFGS: 736 10:03:08 -98.219475 0.132198 BFGS: 737 10:03:09 -98.219510 0.131281 BFGS: 738 10:03:10 -98.219662 0.128770 BFGS: 739 10:03:11 -98.219998 0.125345 BFGS: 740 10:03:12 -98.220937 0.119279 BFGS: 741 10:03:13 -98.223316 0.139088 BFGS: 742 10:03:14 -98.227151 0.170960 BFGS: 743 10:03:15 -98.231991 0.194135 BFGS: 744 10:03:16 -98.237670 0.211322 BFGS: 745 10:03:17 -98.244008 0.224239 BFGS: 746 10:03:18 -98.250867 0.233944 BFGS: 747 10:03:19 -98.258140 0.241118 BFGS: 748 10:03:20 -98.265746 0.246222 BFGS: 749 10:03:21 -98.273619 0.249588 BFGS: 750 10:03:22 -98.281702 0.251468 BFGS: 751 10:03:23 -98.289945 0.252062 BFGS: 752 10:03:24 -98.298302 0.251534 BFGS: 753 10:03:25 -98.306732 0.250022 BFGS: 754 10:03:26 -98.315197 0.247645 BFGS: 755 10:03:27 -98.323662 0.244506 BFGS: 756 10:03:28 -98.332092 0.240695 BFGS: 757 10:03:29 -98.340460 0.236291 BFGS: 758 10:03:30 -98.348737 0.231365 BFGS: 759 10:03:31 -98.356900 0.225975 BFGS: 760 10:03:32 -98.364925 0.220175 BFGS: 761 10:03:33 -98.372792 0.214011 BFGS: 762 10:03:34 -98.380484 0.207522 BFGS: 763 10:03:35 -98.387983 0.200742 BFGS: 764 10:03:36 -98.395275 0.193700 BFGS: 765 10:03:37 -98.402345 0.186423 BFGS: 766 10:03:38 -98.409181 0.178930 BFGS: 767 10:03:39 -98.415771 0.171241 BFGS: 768 10:03:40 -98.422105 0.163372 BFGS: 769 10:03:41 -98.428171 0.155334 BFGS: 770 10:03:42 -98.433960 0.147140 BFGS: 771 10:03:43 -98.439462 0.138799 BFGS: 772 10:03:44 -98.444670 0.130318 BFGS: 773 10:03:45 -98.449573 0.121703 BFGS: 774 10:03:46 -98.454162 0.112961 BFGS: 775 10:03:47 -98.458431 0.104094 BFGS: 776 10:03:48 -98.462368 0.095106 BFGS: 777 10:03:49 -98.465967 0.085999 BFGS: 778 10:03:50 -98.469219 0.076774 BFGS: 779 10:03:51 -98.472114 0.067430 BFGS: 780 10:03:52 -98.474643 0.057968 BFGS: 781 10:03:53 -98.476796 0.048382 BFGS: 782 10:03:54 -98.478565 0.038669 BFGS: 783 10:03:55 -98.479917 0.028988 BFGS: 784 10:03:56 -98.480860 0.019355 BFGS: 785 10:03:57 -98.481403 0.009775 BFGS: 786 10:03:58 -98.481560 0.001119 BFGS: 787 10:03:59 -98.481561 0.001025 BFGS: 788 10:04:00 -98.481561 0.000221 BFGS: 789 10:04:01 -98.481561 0.000053 BFGS: 790 10:04:02 -98.481561 0.000005 BFGS: 791 10:04:03 -98.481561 0.000002 BFGS: 792 10:04:04 -98.481561 0.000000 BFGS: 793 10:04:05 -98.481561 0.000000 Minimization converged after 793 steps. Maximum force component: 7.000750206994208e-09 eV/Angstrom Maximum stress component: 2.430462281577958e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[8.33762774e-01 8.08078592e-32 3.79676888e-32] [1.66237226e-01 0.00000000e+00 1.00000000e+00] [4.16237226e-01 2.50000000e-01 2.50000000e-01] [8.37627745e-02 2.50000000e-01 2.50000000e-01] [8.33762774e-01 5.00000000e-01 5.00000000e-01] [1.66237226e-01 5.00000000e-01 5.00000000e-01] [4.16237226e-01 7.50000000e-01 7.50000000e-01] [8.37627745e-02 7.50000000e-01 7.50000000e-01] [3.33762774e-01 5.97145106e-32 5.00000000e-01] [6.66237226e-01 4.98595768e-32 5.00000000e-01] [9.16237226e-01 2.50000000e-01 7.50000000e-01] [5.83762774e-01 2.50000000e-01 7.50000000e-01] [3.33762774e-01 5.00000000e-01 0.00000000e+00] [6.66237226e-01 5.00000000e-01 1.00000000e+00] [9.16237226e-01 7.50000000e-01 2.50000000e-01] [5.83762774e-01 7.50000000e-01 2.50000000e-01] [5.84996697e-01 3.51551795e-32 0.00000000e+00] [4.15003303e-01 9.10059333e-32 1.00000000e+00] [6.65003303e-01 2.50000000e-01 2.50000000e-01] [8.34996697e-01 2.50000000e-01 2.50000000e-01] [5.84996697e-01 5.00000000e-01 5.00000000e-01] [4.15003303e-01 5.00000000e-01 5.00000000e-01] [6.65003303e-01 7.50000000e-01 7.50000000e-01] [8.34996697e-01 7.50000000e-01 7.50000000e-01] [8.49966969e-02 7.71406108e-32 5.00000000e-01] [9.15003303e-01 3.36144508e-32 5.00000000e-01] [1.65003303e-01 2.50000000e-01 7.50000000e-01] [3.34996697e-01 2.50000000e-01 7.50000000e-01] [8.49966969e-02 5.00000000e-01 2.27225350e-32] [9.15003303e-01 5.00000000e-01 1.00000000e+00] [1.65003303e-01 7.50000000e-01 2.50000000e-01] [3.34996697e-01 7.50000000e-01 2.50000000e-01] [8.01261571e-17 1.35354409e-01 2.12369379e-32] [8.01261571e-17 8.64645591e-01 1.00000000e+00] [2.50000000e-01 1.14645591e-01 2.50000000e-01] [2.50000000e-01 3.85354409e-01 2.50000000e-01] [8.01261571e-17 6.35354409e-01 5.00000000e-01] [8.01261571e-17 3.64645591e-01 5.00000000e-01] [2.50000000e-01 6.14645591e-01 7.50000000e-01] [2.50000000e-01 8.85354409e-01 7.50000000e-01] [5.00000000e-01 1.35354409e-01 5.00000000e-01] [5.00000000e-01 8.64645591e-01 5.00000000e-01] [7.50000000e-01 1.14645591e-01 7.50000000e-01] [7.50000000e-01 3.85354409e-01 7.50000000e-01] [5.00000000e-01 6.35354409e-01 0.00000000e+00] [5.00000000e-01 3.64645591e-01 1.00000000e+00] [7.50000000e-01 6.14645591e-01 2.50000000e-01] [7.50000000e-01 8.85354409e-01 2.50000000e-01]] cellpar = Cell([27.018868965877385, 11.010898842280112, 2.918152285154123]) forces = [[-1.01381936e-11 -5.42879227e-31 7.19380079e-32] [ 1.01381936e-11 2.17151691e-30 -7.19380079e-32] [ 1.01381936e-11 -2.44295652e-30 3.59690040e-32] [-1.01381936e-11 -3.12155555e-30 1.79845020e-31] [-1.01381936e-11 -5.42879227e-31 3.59690040e-32] [ 1.01381936e-11 1.08575845e-30 -3.59690040e-32] [ 1.01381936e-11 5.42879227e-31 7.19380079e-32] [-1.01381936e-11 -2.17151691e-30 7.19380079e-32] [-1.01381936e-11 -2.71439613e-30 0.00000000e+00] [ 1.01381936e-11 -1.08575845e-30 -7.19380079e-32] [ 1.01381936e-11 -3.93587439e-30 1.52868267e-31] [-1.01381936e-11 -8.14318840e-31 1.07907012e-31] [-1.01381936e-11 2.71439613e-30 0.00000000e+00] [ 1.01381936e-11 5.42879227e-31 -3.59690040e-32] [ 1.01381936e-11 2.71439613e-30 1.43876016e-31] [-1.01381936e-11 1.08575845e-30 7.72771569e-32] [ 7.00075021e-09 -2.71439613e-31 5.75504063e-31] [-7.00075021e-09 -1.35719807e-31 -1.72651219e-30] [-7.00075021e-09 4.41089372e-31 -1.58263617e-30] [ 7.00075021e-09 2.54474638e-31 -1.29488414e-30] [ 7.00075021e-09 -4.07159420e-31 -5.75504063e-31] [-7.00075021e-09 -5.42879227e-31 1.15100813e-30] [-7.00075021e-09 -2.71439613e-31 -2.87752032e-30] [ 7.00075021e-09 1.35719807e-31 -5.75504063e-31] [ 7.00075021e-09 1.35719807e-31 1.72651219e-30] [-7.00075021e-09 2.71439613e-31 -2.87752032e-31] [-7.00075021e-09 1.18754831e-31 -1.72651219e-30] [ 7.00075021e-09 -2.71439613e-31 -4.31628047e-31] [ 7.00075021e-09 1.35719807e-31 1.72651219e-30] [-7.00075021e-09 0.00000000e+00 -1.43876016e-30] [-7.00075021e-09 1.35719807e-31 -1.72651219e-30] [ 7.00075021e-09 2.71439613e-31 2.87752032e-31] [ 2.66426618e-30 2.52645637e-10 -1.15100813e-30] [ 2.66426618e-30 -2.52645637e-10 -1.15100813e-30] [-5.32853236e-30 -2.52645637e-10 3.45302438e-30] [ 2.66426618e-30 2.52645637e-10 0.00000000e+00] [ 2.66426618e-30 2.52645637e-10 -1.15100813e-30] [ 2.66426618e-30 -2.52645637e-10 -1.15100813e-30] [-7.99279854e-30 -2.52645637e-10 4.60403251e-30] [ 0.00000000e+00 2.52645637e-10 -1.15100813e-30] [ 5.82808227e-31 2.52645637e-10 -8.63256095e-31] [ 1.91494132e-30 -2.52645637e-10 8.63256095e-31] [ 6.66066545e-31 -2.52645637e-10 8.63256095e-31] [-6.66066545e-31 2.52645637e-10 -8.63256095e-31] [ 1.93575590e-30 2.52645637e-10 -8.63256095e-31] [ 6.66066545e-31 -2.52645637e-10 8.63256095e-31] [-6.66066545e-31 -2.52645637e-10 8.63256095e-31] [ 6.66066545e-31 2.52645637e-10 1.43876016e-30]] stress = [-1.29843134e-10 -1.53089311e-11 -2.43046228e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.0516991951696353 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0