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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 23:10:20 264.411448 31.546425 BFGS: 1 23:10:20 260.840412 31.067023 BFGS: 2 23:10:20 257.658981 30.767963 BFGS: 3 23:10:21 254.446960 30.446571 BFGS: 4 23:10:21 252.074928 30.207800 BFGS: 5 23:10:21 249.892893 29.992430 BFGS: 6 23:10:21 247.762574 29.780846 BFGS: 7 23:10:22 245.670519 29.573066 BFGS: 8 23:10:22 243.600660 29.368104 BFGS: 9 23:10:22 241.544396 29.165449 BFGS: 10 23:10:22 239.496100 28.964748 BFGS: 11 23:10:23 237.452083 28.765777 BFGS: 12 23:10:23 235.409877 28.568391 BFGS: 13 23:10:23 233.367794 28.372461 BFGS: 14 23:10:23 231.324643 28.177905 BFGS: 15 23:10:23 229.279565 27.984671 BFGS: 16 23:10:23 227.231912 27.792694 BFGS: 17 23:10:23 225.181162 27.601929 BFGS: 18 23:10:23 223.126876 27.412349 BFGS: 19 23:10:23 221.068665 27.223909 BFGS: 20 23:10:23 219.006156 27.036571 BFGS: 21 23:10:24 216.938979 26.850314 BFGS: 22 23:10:24 214.866765 26.665100 BFGS: 23 23:10:24 212.789118 26.480889 BFGS: 24 23:10:24 210.705618 26.297657 BFGS: 25 23:10:24 208.615820 26.115369 BFGS: 26 23:10:24 206.519235 25.933977 BFGS: 27 23:10:24 204.415326 25.753455 BFGS: 28 23:10:24 202.303516 25.573762 BFGS: 29 23:10:24 200.183162 25.394844 BFGS: 30 23:10:25 198.053556 25.216664 BFGS: 31 23:10:25 195.913922 25.039177 BFGS: 32 23:10:25 193.763405 24.862316 BFGS: 33 23:10:25 191.601043 24.686033 BFGS: 34 23:10:25 189.425779 24.510269 BFGS: 35 23:10:25 187.236438 24.334942 BFGS: 36 23:10:25 185.031699 24.159982 BFGS: 37 23:10:25 182.810094 23.985312 BFGS: 38 23:10:25 180.569979 23.810823 BFGS: 39 23:10:26 178.309491 23.636417 BFGS: 40 23:10:26 176.026536 23.461980 BFGS: 41 23:10:26 173.754856 23.290091 BFGS: 42 23:10:26 171.532706 23.123595 BFGS: 43 23:10:26 169.355254 22.962059 BFGS: 44 23:10:26 167.216858 22.804987 BFGS: 45 23:10:26 165.110491 22.651810 BFGS: 46 23:10:27 163.027040 22.501846 BFGS: 47 23:10:27 160.954182 22.354225 BFGS: 48 23:10:27 158.874471 22.207800 BFGS: 49 23:10:27 156.761694 22.061012 BFGS: 50 23:10:27 154.572878 21.911549 BFGS: 51 23:10:27 152.227161 21.755504 BFGS: 52 23:10:27 149.536160 21.584718 BFGS: 53 23:10:28 146.358505 21.399787 BFGS: 54 23:10:28 143.660811 21.235174 BFGS: 55 23:10:28 141.744023 21.083292 BFGS: 56 23:10:28 140.173077 20.946641 BFGS: 57 23:10:28 138.814996 20.812168 BFGS: 58 23:10:28 137.581513 20.681633 BFGS: 59 23:10:28 136.426088 20.553561 BFGS: 60 23:10:29 135.321969 20.427500 BFGS: 61 23:10:29 134.252966 20.303101 BFGS: 62 23:10:29 133.208673 20.180147 BFGS: 63 23:10:29 132.182060 20.058495 BFGS: 64 23:10:29 131.168175 19.938023 BFGS: 65 23:10:29 130.163405 19.818647 BFGS: 66 23:10:29 129.165047 19.700307 BFGS: 67 23:10:29 128.171042 19.582945 BFGS: 68 23:10:29 127.179804 19.466516 BFGS: 69 23:10:29 126.190111 19.350992 BFGS: 70 23:10:29 125.201025 19.236340 BFGS: 71 23:10:30 124.211834 19.122529 BFGS: 72 23:10:30 123.222013 19.009546 BFGS: 73 23:10:30 122.231190 18.897373 BFGS: 74 23:10:30 121.239120 18.785984 BFGS: 75 23:10:30 120.245659 18.675375 BFGS: 76 23:10:31 119.250754 18.565533 BFGS: 77 23:10:31 118.254421 18.456439 BFGS: 78 23:10:31 117.256733 18.348090 BFGS: 79 23:10:31 116.257809 18.240480 BFGS: 80 23:10:31 115.257807 18.133591 BFGS: 81 23:10:31 114.256910 18.027423 BFGS: 82 23:10:31 113.255324 17.921972 BFGS: 83 23:10:31 112.253270 17.817222 BFGS: 84 23:10:31 111.250976 17.713173 BFGS: 85 23:10:31 110.248680 17.609823 BFGS: 86 23:10:31 109.246619 17.507159 BFGS: 87 23:10:31 108.245028 17.405178 BFGS: 88 23:10:31 107.244142 17.303882 BFGS: 89 23:10:31 106.244189 17.203256 BFGS: 90 23:10:31 105.245388 17.103300 BFGS: 91 23:10:31 104.247953 17.004013 BFGS: 92 23:10:32 103.252087 16.905385 BFGS: 93 23:10:32 102.257983 16.807411 BFGS: 94 23:10:32 101.265824 16.710093 BFGS: 95 23:10:32 100.275783 16.613421 BFGS: 96 23:10:32 99.288022 16.517389 BFGS: 97 23:10:32 98.302692 16.421999 BFGS: 98 23:10:32 97.319935 16.327243 BFGS: 99 23:10:32 96.339881 16.233113 BFGS: 100 23:10:32 95.362650 16.139610 BFGS: 101 23:10:32 94.388352 16.046728 BFGS: 102 23:10:32 93.417088 15.954458 BFGS: 103 23:10:32 92.448951 15.862801 BFGS: 104 23:10:32 91.484024 15.771751 BFGS: 105 23:10:32 90.522382 15.681299 BFGS: 106 23:10:32 89.564094 15.591445 BFGS: 107 23:10:32 88.609218 15.502185 BFGS: 108 23:10:32 87.657810 15.413507 BFGS: 109 23:10:32 86.709914 15.325413 BFGS: 110 23:10:32 85.765573 15.237898 BFGS: 111 23:10:32 84.824822 15.150952 BFGS: 112 23:10:33 83.887690 15.064573 BFGS: 113 23:10:33 82.954203 14.978758 BFGS: 114 23:10:33 82.024383 14.893498 BFGS: 115 23:10:33 81.098246 14.808790 BFGS: 116 23:10:33 80.175804 14.724631 BFGS: 117 23:10:33 79.257066 14.641012 BFGS: 118 23:10:33 78.342041 14.557930 BFGS: 119 23:10:33 77.430730 14.475382 BFGS: 120 23:10:33 76.523134 14.393359 BFGS: 121 23:10:33 75.619253 14.311858 BFGS: 122 23:10:33 74.719081 14.230876 BFGS: 123 23:10:33 73.822614 14.150404 BFGS: 124 23:10:33 72.929844 14.070439 BFGS: 125 23:10:33 72.040761 13.990979 BFGS: 126 23:10:33 71.155355 13.912014 BFGS: 127 23:10:33 70.273615 13.833541 BFGS: 128 23:10:33 69.395527 13.755558 BFGS: 129 23:10:33 68.521078 13.678057 BFGS: 130 23:10:33 67.650254 13.601032 BFGS: 131 23:10:34 66.783037 13.524483 BFGS: 132 23:10:34 65.919413 13.448403 BFGS: 133 23:10:34 65.059365 13.372784 BFGS: 134 23:10:34 64.202876 13.297626 BFGS: 135 23:10:34 63.349929 13.222924 BFGS: 136 23:10:34 62.500505 13.148670 BFGS: 137 23:10:34 61.654587 13.074862 BFGS: 138 23:10:34 60.812156 13.001497 BFGS: 139 23:10:34 59.973195 12.928566 BFGS: 140 23:10:34 59.137684 12.856068 BFGS: 141 23:10:34 58.305606 12.783999 BFGS: 142 23:10:34 57.476942 12.712352 BFGS: 143 23:10:34 56.651674 12.641125 BFGS: 144 23:10:34 55.829783 12.570314 BFGS: 145 23:10:34 55.011251 12.499912 BFGS: 146 23:10:34 54.196060 12.429917 BFGS: 147 23:10:34 53.384192 12.360326 BFGS: 148 23:10:34 52.575630 12.291132 BFGS: 149 23:10:34 51.770354 12.222332 BFGS: 150 23:10:35 50.968349 12.153925 BFGS: 151 23:10:35 50.169596 12.085902 BFGS: 152 23:10:35 49.374079 12.018261 BFGS: 153 23:10:35 48.581781 11.951002 BFGS: 154 23:10:35 47.792685 11.884116 BFGS: 155 23:10:35 47.006775 11.817600 BFGS: 156 23:10:35 46.224035 11.751455 BFGS: 157 23:10:35 45.444448 11.685671 BFGS: 158 23:10:35 44.667999 11.620247 BFGS: 159 23:10:35 43.894673 11.555182 BFGS: 160 23:10:35 43.124454 11.490469 BFGS: 161 23:10:35 42.357327 11.426105 BFGS: 162 23:10:35 41.593279 11.362089 BFGS: 163 23:10:35 40.832294 11.298415 BFGS: 164 23:10:35 40.074357 11.235079 BFGS: 165 23:10:35 39.319456 11.172081 BFGS: 166 23:10:35 38.567576 11.109416 BFGS: 167 23:10:35 37.818704 11.047079 BFGS: 168 23:10:35 37.072826 10.985070 BFGS: 169 23:10:35 36.329930 10.923385 BFGS: 170 23:10:36 35.590003 10.862019 BFGS: 171 23:10:36 34.853031 10.800971 BFGS: 172 23:10:36 34.119003 10.740238 BFGS: 173 23:10:36 33.387907 10.679815 BFGS: 174 23:10:36 32.659730 10.619701 BFGS: 175 23:10:36 31.934461 10.559894 BFGS: 176 23:10:36 31.212088 10.500388 BFGS: 177 23:10:36 30.492600 10.441183 BFGS: 178 23:10:36 29.775985 10.382276 BFGS: 179 23:10:36 29.062233 10.323662 BFGS: 180 23:10:36 28.351332 10.265340 BFGS: 181 23:10:36 27.643273 10.207309 BFGS: 182 23:10:36 26.938044 10.149564 BFGS: 183 23:10:36 26.235635 10.092102 BFGS: 184 23:10:36 25.536037 10.034924 BFGS: 185 23:10:36 24.839238 9.978024 BFGS: 186 23:10:36 24.145230 9.921401 BFGS: 187 23:10:37 23.454003 9.865053 BFGS: 188 23:10:37 22.765546 9.808977 BFGS: 189 23:10:37 22.079851 9.753171 BFGS: 190 23:10:37 21.396909 9.697633 BFGS: 191 23:10:37 20.716709 9.642360 BFGS: 192 23:10:37 20.039244 9.587350 BFGS: 193 23:10:37 19.364504 9.532602 BFGS: 194 23:10:37 18.692480 9.478113 BFGS: 195 23:10:37 18.023163 9.423880 BFGS: 196 23:10:37 17.356546 9.369902 BFGS: 197 23:10:37 16.692620 9.316178 BFGS: 198 23:10:37 16.031376 9.262704 BFGS: 199 23:10:37 15.372806 9.209479 BFGS: 200 23:10:37 14.716901 9.156502 BFGS: 201 23:10:37 14.063654 9.103770 BFGS: 202 23:10:37 13.413057 9.051282 BFGS: 203 23:10:37 12.765102 8.999038 BFGS: 204 23:10:37 12.119781 8.947035 BFGS: 205 23:10:38 11.477085 8.895274 BFGS: 206 23:10:38 10.837006 8.843753 BFGS: 207 23:10:38 10.199538 8.792470 BFGS: 208 23:10:38 9.564672 8.741427 BFGS: 209 23:10:38 8.932399 8.690621 BFGS: 210 23:10:38 8.302713 8.640051 BFGS: 211 23:10:38 7.675605 8.589716 BFGS: 212 23:10:38 7.051066 8.539617 BFGS: 213 23:10:38 6.429090 8.489751 BFGS: 214 23:10:38 5.809669 8.440117 BFGS: 215 23:10:38 5.192794 8.390717 BFGS: 216 23:10:38 4.578457 8.341547 BFGS: 217 23:10:38 3.966651 8.292607 BFGS: 218 23:10:38 3.357367 8.243897 BFGS: 219 23:10:38 2.750598 8.195416 BFGS: 220 23:10:38 2.146335 8.147163 BFGS: 221 23:10:38 1.544571 8.099137 BFGS: 222 23:10:38 0.945298 8.051337 BFGS: 223 23:10:38 0.348507 8.003763 BFGS: 224 23:10:39 -0.245810 7.956415 BFGS: 225 23:10:39 -0.837659 7.909290 BFGS: 226 23:10:39 -1.427049 7.862388 BFGS: 227 23:10:39 -2.013989 7.815710 BFGS: 228 23:10:39 -2.598485 7.769254 BFGS: 229 23:10:39 -3.180546 7.723018 BFGS: 230 23:10:39 -3.760180 7.677004 BFGS: 231 23:10:39 -4.337394 7.631210 BFGS: 232 23:10:39 -4.912196 7.585635 BFGS: 233 23:10:39 -5.484594 7.540278 BFGS: 234 23:10:39 -6.054596 7.495140 BFGS: 235 23:10:39 -6.622210 7.450219 BFGS: 236 23:10:39 -7.187443 7.405515 BFGS: 237 23:10:39 -7.750302 7.361027 BFGS: 238 23:10:39 -8.310797 7.316754 BFGS: 239 23:10:39 -8.868935 7.272697 BFGS: 240 23:10:39 -9.424722 7.228854 BFGS: 241 23:10:39 -9.978168 7.185223 BFGS: 242 23:10:39 -10.529280 7.141806 BFGS: 243 23:10:40 -11.078065 7.098602 BFGS: 244 23:10:40 -11.624531 7.055610 BFGS: 245 23:10:40 -12.168686 7.012828 BFGS: 246 23:10:40 -12.710538 6.970258 BFGS: 247 23:10:40 -13.250094 6.927897 BFGS: 248 23:10:40 -13.787362 6.885745 BFGS: 249 23:10:40 -14.322349 6.843803 BFGS: 250 23:10:40 -14.855064 6.802069 BFGS: 251 23:10:40 -15.385513 6.760542 BFGS: 252 23:10:40 -15.913705 6.719223 BFGS: 253 23:10:40 -16.439647 6.678109 BFGS: 254 23:10:40 -16.963347 6.637202 BFGS: 255 23:10:40 -17.484811 6.596501 BFGS: 256 23:10:40 -18.004049 6.556003 BFGS: 257 23:10:40 -18.521067 6.515710 BFGS: 258 23:10:40 -19.035872 6.475621 BFGS: 259 23:10:40 -19.548473 6.435735 BFGS: 260 23:10:40 -20.058876 6.396051 BFGS: 261 23:10:41 -20.567090 6.356569 BFGS: 262 23:10:41 -21.073122 6.317289 BFGS: 263 23:10:41 -21.576978 6.278208 BFGS: 264 23:10:41 -22.078667 6.239329 BFGS: 265 23:10:41 -22.578196 6.200649 BFGS: 266 23:10:41 -23.075572 6.162167 BFGS: 267 23:10:41 -23.570803 6.123884 BFGS: 268 23:10:41 -24.063895 6.085799 BFGS: 269 23:10:41 -24.554857 6.047911 BFGS: 270 23:10:41 -25.043695 6.010220 BFGS: 271 23:10:41 -25.530416 5.972724 BFGS: 272 23:10:41 -26.015028 5.935424 BFGS: 273 23:10:41 -26.497539 5.898319 BFGS: 274 23:10:41 -26.977954 5.861409 BFGS: 275 23:10:41 -27.456281 5.824692 BFGS: 276 23:10:41 -27.932527 5.788168 BFGS: 277 23:10:41 -28.406700 5.751836 BFGS: 278 23:10:41 -28.878805 5.715697 BFGS: 279 23:10:41 -29.348851 5.679748 BFGS: 280 23:10:42 -29.816844 5.643991 BFGS: 281 23:10:42 -30.282791 5.608423 BFGS: 282 23:10:42 -30.746698 5.573045 BFGS: 283 23:10:42 -31.208573 5.537856 BFGS: 284 23:10:42 -31.668423 5.502854 BFGS: 285 23:10:42 -32.126253 5.468041 BFGS: 286 23:10:42 -32.582072 5.433414 BFGS: 287 23:10:42 -33.035884 5.398974 BFGS: 288 23:10:42 -33.487698 5.364720 BFGS: 289 23:10:42 -33.937519 5.330651 BFGS: 290 23:10:42 -34.385354 5.296766 BFGS: 291 23:10:42 -34.831210 5.263065 BFGS: 292 23:10:42 -35.275093 5.229547 BFGS: 293 23:10:42 -35.717009 5.196212 BFGS: 294 23:10:42 -36.156965 5.163059 BFGS: 295 23:10:42 -36.594966 5.130087 BFGS: 296 23:10:42 -37.031020 5.097296 BFGS: 297 23:10:42 -37.465132 5.064685 BFGS: 298 23:10:43 -37.897309 5.032253 BFGS: 299 23:10:43 -38.327556 5.000001 BFGS: 300 23:10:43 -38.755880 4.967925 BFGS: 301 23:10:43 -39.182287 4.936028 BFGS: 302 23:10:43 -39.606782 4.904307 BFGS: 303 23:10:43 -40.029372 4.872762 BFGS: 304 23:10:43 -40.450062 4.841393 BFGS: 305 23:10:43 -40.868858 4.810199 BFGS: 306 23:10:43 -41.285766 4.779178 BFGS: 307 23:10:43 -41.700791 4.748331 BFGS: 308 23:10:43 -42.113940 4.717657 BFGS: 309 23:10:43 -42.525218 4.687154 BFGS: 310 23:10:43 -42.934629 4.656822 BFGS: 311 23:10:43 -43.342181 4.626661 BFGS: 312 23:10:43 -43.747878 4.596668 BFGS: 313 23:10:43 -44.151726 4.566843 BFGS: 314 23:10:43 -44.553730 4.537186 BFGS: 315 23:10:43 -44.953895 4.507696 BFGS: 316 23:10:43 -45.352227 4.478371 BFGS: 317 23:10:44 -45.748731 4.449211 BFGS: 318 23:10:44 -46.143412 4.420216 BFGS: 319 23:10:44 -46.536274 4.391383 BFGS: 320 23:10:44 -46.927324 4.362713 BFGS: 321 23:10:44 -47.316566 4.334205 BFGS: 322 23:10:44 -47.704004 4.305857 BFGS: 323 23:10:44 -48.089644 4.277670 BFGS: 324 23:10:44 -48.473490 4.249642 BFGS: 325 23:10:44 -48.855546 4.221771 BFGS: 326 23:10:44 -49.235818 4.194059 BFGS: 327 23:10:44 -49.614310 4.166503 BFGS: 328 23:10:44 -49.991027 4.139103 BFGS: 329 23:10:44 -50.365972 4.111859 BFGS: 330 23:10:44 -50.739150 4.084769 BFGS: 331 23:10:44 -51.110565 4.057832 BFGS: 332 23:10:44 -51.480222 4.031048 BFGS: 333 23:10:44 -51.848124 4.004416 BFGS: 334 23:10:44 -52.214276 3.977935 BFGS: 335 23:10:45 -52.578682 3.951604 BFGS: 336 23:10:45 -52.941345 3.925424 BFGS: 337 23:10:45 -53.302270 3.899392 BFGS: 338 23:10:45 -53.661460 3.873508 BFGS: 339 23:10:45 -54.018919 3.847773 BFGS: 340 23:10:45 -54.374651 3.822183 BFGS: 341 23:10:45 -54.728659 3.796739 BFGS: 342 23:10:45 -55.080948 3.771441 BFGS: 343 23:10:45 -55.431520 3.746287 BFGS: 344 23:10:45 -55.780380 3.721276 BFGS: 345 23:10:45 -56.127530 3.696409 BFGS: 346 23:10:45 -56.472975 3.671684 BFGS: 347 23:10:45 -56.816717 3.647100 BFGS: 348 23:10:45 -57.158760 3.622658 BFGS: 349 23:10:45 -57.499108 3.598355 BFGS: 350 23:10:45 -57.837763 3.574191 BFGS: 351 23:10:45 -58.174729 3.550167 BFGS: 352 23:10:45 -58.510009 3.526280 BFGS: 353 23:10:45 -58.843606 3.502530 BFGS: 354 23:10:46 -59.175524 3.478918 BFGS: 355 23:10:46 -59.505765 3.455440 BFGS: 356 23:10:46 -59.834334 3.432098 BFGS: 357 23:10:46 -60.161232 3.408891 BFGS: 358 23:10:46 -60.486462 3.385817 BFGS: 359 23:10:46 -60.810029 3.362876 BFGS: 360 23:10:46 -61.131935 3.340068 BFGS: 361 23:10:46 -61.452182 3.317392 BFGS: 362 23:10:46 -61.770775 3.294846 BFGS: 363 23:10:46 -62.087715 3.272431 BFGS: 364 23:10:46 -62.403006 3.250146 BFGS: 365 23:10:46 -62.716651 3.227989 BFGS: 366 23:10:46 -63.028653 3.205961 BFGS: 367 23:10:46 -63.339014 3.184061 BFGS: 368 23:10:46 -63.647738 3.162288 BFGS: 369 23:10:46 -63.954828 3.140641 BFGS: 370 23:10:46 -64.260286 3.119120 BFGS: 371 23:10:46 -64.564116 3.097724 BFGS: 372 23:10:46 -64.866320 3.076453 BFGS: 373 23:10:47 -65.166902 3.055305 BFGS: 374 23:10:47 -65.465864 3.034280 BFGS: 375 23:10:47 -65.763209 3.013377 BFGS: 376 23:10:47 -66.058941 2.992597 BFGS: 377 23:10:47 -66.353062 2.971937 BFGS: 378 23:10:47 -66.645575 2.951398 BFGS: 379 23:10:47 -66.936484 2.930979 BFGS: 380 23:10:47 -67.225792 2.910679 BFGS: 381 23:10:47 -67.513501 2.890496 BFGS: 382 23:10:47 -67.799615 2.870432 BFGS: 383 23:10:47 -68.084138 2.850485 BFGS: 384 23:10:47 -68.367071 2.830654 BFGS: 385 23:10:47 -68.648419 2.810939 BFGS: 386 23:10:47 -68.928185 2.791339 BFGS: 387 23:10:47 -69.206372 2.771853 BFGS: 388 23:10:47 -69.482983 2.752481 BFGS: 389 23:10:47 -69.758022 2.733221 BFGS: 390 23:10:47 -70.031493 2.714074 BFGS: 391 23:10:47 -70.303399 2.695038 BFGS: 392 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0.164118 BFGS: 724 23:11:04 -98.212864 0.159566 BFGS: 725 23:11:04 -98.215372 0.153510 BFGS: 726 23:11:04 -98.217115 0.147927 BFGS: 727 23:11:05 -98.218006 0.145589 BFGS: 728 23:11:05 -98.218531 0.145465 BFGS: 729 23:11:05 -98.218813 0.145530 BFGS: 730 23:11:05 -98.219033 0.144286 BFGS: 731 23:11:05 -98.219183 0.142016 BFGS: 732 23:11:05 -98.219308 0.138747 BFGS: 733 23:11:05 -98.219374 0.136703 BFGS: 734 23:11:05 -98.219413 0.134432 BFGS: 735 23:11:05 -98.219426 0.133884 BFGS: 736 23:11:05 -98.219462 0.132200 BFGS: 737 23:11:05 -98.219498 0.131280 BFGS: 738 23:11:05 -98.219651 0.128765 BFGS: 739 23:11:05 -98.219989 0.125332 BFGS: 740 23:11:05 -98.220932 0.119253 BFGS: 741 23:11:05 -98.223325 0.139267 BFGS: 742 23:11:05 -98.227168 0.171068 BFGS: 743 23:11:05 -98.232015 0.194184 BFGS: 744 23:11:05 -98.237701 0.211324 BFGS: 745 23:11:05 -98.244046 0.224204 BFGS: 746 23:11:05 -98.250909 0.233878 BFGS: 747 23:11:05 -98.258187 0.241024 BFGS: 748 23:11:06 -98.265797 0.246105 BFGS: 749 23:11:06 -98.273673 0.249451 BFGS: 750 23:11:06 -98.281759 0.251314 BFGS: 751 23:11:06 -98.290004 0.251894 BFGS: 752 23:11:06 -98.298363 0.251353 BFGS: 753 23:11:06 -98.306795 0.249830 BFGS: 754 23:11:06 -98.315261 0.247443 BFGS: 755 23:11:06 -98.323725 0.244296 BFGS: 756 23:11:06 -98.332156 0.240480 BFGS: 757 23:11:06 -98.340523 0.236072 BFGS: 758 23:11:06 -98.348800 0.231142 BFGS: 759 23:11:06 -98.356961 0.225751 BFGS: 760 23:11:06 -98.364985 0.219950 BFGS: 761 23:11:06 -98.372851 0.213786 BFGS: 762 23:11:06 -98.380541 0.207298 BFGS: 763 23:11:06 -98.388038 0.200520 BFGS: 764 23:11:06 -98.395327 0.193482 BFGS: 765 23:11:06 -98.402395 0.186208 BFGS: 766 23:11:06 -98.409228 0.178720 BFGS: 767 23:11:06 -98.415816 0.171036 BFGS: 768 23:11:06 -98.422147 0.163172 BFGS: 769 23:11:07 -98.428210 0.155140 BFGS: 770 23:11:07 -98.433997 0.146952 BFGS: 771 23:11:07 -98.439497 0.138618 BFGS: 772 23:11:07 -98.444701 0.130144 BFGS: 773 23:11:07 -98.449601 0.121537 BFGS: 774 23:11:07 -98.454188 0.112802 BFGS: 775 23:11:07 -98.458454 0.103944 BFGS: 776 23:11:07 -98.462389 0.094965 BFGS: 777 23:11:07 -98.465986 0.085866 BFGS: 778 23:11:07 -98.469235 0.076650 BFGS: 779 23:11:07 -98.472127 0.067317 BFGS: 780 23:11:07 -98.474654 0.057864 BFGS: 781 23:11:07 -98.476805 0.048288 BFGS: 782 23:11:07 -98.478572 0.038585 BFGS: 783 23:11:07 -98.479922 0.028914 BFGS: 784 23:11:07 -98.480863 0.019289 BFGS: 785 23:11:07 -98.481405 0.009718 BFGS: 786 23:11:07 -98.481560 0.001116 BFGS: 787 23:11:07 -98.481561 0.001022 BFGS: 788 23:11:07 -98.481561 0.000219 BFGS: 789 23:11:07 -98.481561 0.000052 BFGS: 790 23:11:07 -98.481561 0.000005 BFGS: 791 23:11:08 -98.481561 0.000002 BFGS: 792 23:11:08 -98.481561 0.000000 BFGS: 793 23:11:08 -98.481561 0.000000 Minimization converged after 793 steps. Maximum force component: 6.952111413986286e-09 eV/Angstrom Maximum stress component: 2.3992339590680095e-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 0.00000000e+00 2.91904311e-32] [1.66237226e-01 5.08398486e-32 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 1.42964798e-33 5.00000000e-01] [6.66237226e-01 0.00000000e+00 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 0.00000000e+00 3.06195237e-32] [4.15003303e-01 0.00000000e+00 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 8.43366199e-32 5.00000000e-01] [9.15003303e-01 0.00000000e+00 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 0.00000000e+00] [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 3.54689154e-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([27.018868965942467, 11.01089884229923, 2.9181522851578254]) forces = [[-1.29030526e-11 -2.17151691e-30 0.00000000e+00] [ 1.29030526e-11 1.62863768e-30 -1.79845020e-32] [ 1.29030526e-11 -4.34303381e-30 1.79845020e-32] [-1.29030526e-11 0.00000000e+00 0.00000000e+00] [-1.29030526e-11 3.25727536e-30 -1.79845020e-32] [ 1.29030526e-11 1.08575845e-30 0.00000000e+00] [ 1.29030526e-11 2.17151691e-30 0.00000000e+00] [-1.29030526e-11 -3.80015459e-30 1.79845020e-32] [-1.29030526e-11 1.62863768e-30 0.00000000e+00] [ 1.29030526e-11 -3.25727536e-30 -3.59690040e-32] [ 1.29030526e-11 0.00000000e+00 0.00000000e+00] [-1.29030526e-11 0.00000000e+00 1.79845020e-32] [-1.29030526e-11 0.00000000e+00 0.00000000e+00] [ 1.29030526e-11 0.00000000e+00 -1.79845020e-32] [ 1.29030526e-11 -1.62863768e-30 0.00000000e+00] [-1.29030526e-11 3.25727536e-30 0.00000000e+00] [ 6.95211141e-09 4.75019323e-31 1.58263617e-30] [-6.95211141e-09 -2.03579710e-31 -5.75504063e-31] [-6.95211141e-09 1.35719807e-31 4.31628047e-31] [ 6.95211141e-09 -1.35719807e-31 -7.19380079e-31] [ 6.95211141e-09 -8.14318840e-31 -1.72651219e-30] [-6.95211141e-09 0.00000000e+00 5.75504063e-31] [-6.95211141e-09 -7.46458937e-31 -1.58263617e-30] [ 6.95211141e-09 2.03579710e-31 -5.75504063e-31] [ 6.95211141e-09 6.78599033e-32 -2.01426422e-30] [-6.95211141e-09 3.39299517e-31 5.75504063e-31] [-6.95211141e-09 0.00000000e+00 -2.01426422e-30] [ 6.95211141e-09 9.50038647e-31 -1.43876016e-30] [ 6.95211141e-09 -1.08575845e-30 1.72651219e-30] [-6.95211141e-09 -8.14318840e-31 1.15100813e-30] [-6.95211141e-09 -6.78599033e-32 8.63256095e-31] [ 6.95211141e-09 -3.39299517e-31 5.75504063e-31] [ 9.32493163e-30 3.16677660e-10 3.45302438e-30] [-6.66066545e-30 -3.16677660e-10 1.15100813e-30] [ 2.66426618e-30 -3.16677660e-10 0.00000000e+00] [ 2.66426618e-30 3.16677660e-10 2.30201625e-30] [-3.99639927e-30 3.16677660e-10 3.45302438e-30] [ 6.66066545e-30 -3.16677660e-10 1.15100813e-30] [ 2.66426618e-30 -3.16677660e-10 -2.30201625e-30] [ 2.66426618e-30 3.16677660e-10 0.00000000e+00] [ 9.32493163e-30 3.16677660e-10 -2.08620223e-30] [ 2.33123291e-30 -3.16677660e-10 2.30201625e-30] [-2.33123291e-30 -3.16677660e-10 2.30201625e-30] [ 3.99639927e-30 3.16677660e-10 -2.01426422e-30] [ 2.33123291e-30 3.16677660e-10 -2.44589227e-30] [ 1.33213309e-30 -3.16677660e-10 2.08620223e-30] [-9.32493163e-30 -3.16677660e-10 2.01426422e-30] [-2.33123291e-30 3.16677660e-10 -2.30201625e-30]] stress = [-1.29459379e-10 -1.31082039e-11 -2.39923396e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.0516991951696393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0