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 13:32:42 264.413827 31.5469 BFGS: 1 13:32:42 260.842787 31.0675 BFGS: 2 13:32:43 257.661339 30.7685 BFGS: 3 13:32:43 254.449300 30.4471 BFGS: 4 13:32:43 252.077268 30.2083 BFGS: 5 13:32:43 249.895214 29.9929 BFGS: 6 13:32:43 247.764876 29.7813 BFGS: 7 13:32:43 245.672802 29.5735 BFGS: 8 13:32:43 243.602925 29.3686 BFGS: 9 13:32:43 241.546641 29.1659 BFGS: 10 13:32:43 239.498327 28.9652 BFGS: 11 13:32:43 237.454291 28.7662 BFGS: 12 13:32:43 235.412067 28.5688 BFGS: 13 13:32:43 233.369965 28.3729 BFGS: 14 13:32:43 231.326797 28.1784 BFGS: 15 13:32:43 229.281701 27.9851 BFGS: 16 13:32:43 227.234031 27.7931 BFGS: 17 13:32:43 225.183264 27.6024 BFGS: 18 13:32:43 223.128961 27.4128 BFGS: 19 13:32:43 221.070734 27.2243 BFGS: 20 13:32:44 219.008210 27.0370 BFGS: 21 13:32:44 216.941018 26.8507 BFGS: 22 13:32:44 214.868790 26.6655 BFGS: 23 13:32:44 212.791130 26.4813 BFGS: 24 13:32:44 210.707618 26.2981 BFGS: 25 13:32:44 208.617807 26.1158 BFGS: 26 13:32:44 206.521212 25.9344 BFGS: 27 13:32:44 204.417294 25.7539 BFGS: 28 13:32:44 202.305474 25.5742 BFGS: 29 13:32:44 200.185114 25.3952 BFGS: 30 13:32:44 198.055502 25.2171 BFGS: 31 13:32:44 195.915865 25.0396 BFGS: 32 13:32:44 193.765345 24.8627 BFGS: 33 13:32:44 191.602982 24.6864 BFGS: 34 13:32:44 189.427720 24.5106 BFGS: 35 13:32:44 187.238383 24.3353 BFGS: 36 13:32:44 185.033652 24.1604 BFGS: 37 13:32:44 182.812057 23.9857 BFGS: 38 13:32:44 180.571955 23.8112 BFGS: 39 13:32:44 178.311485 23.6368 BFGS: 40 13:32:45 176.028552 23.4623 BFGS: 41 13:32:45 173.756801 23.2904 BFGS: 42 13:32:45 171.534584 23.1239 BFGS: 43 13:32:45 169.357067 22.9624 BFGS: 44 13:32:45 167.218610 22.8053 BFGS: 45 13:32:45 165.112188 22.6521 BFGS: 46 13:32:45 163.028690 22.5022 BFGS: 47 13:32:45 160.955797 22.3545 BFGS: 48 13:32:45 158.876070 22.2081 BFGS: 49 13:32:45 156.763303 22.0613 BFGS: 50 13:32:45 154.574547 21.9118 BFGS: 51 13:32:45 152.228989 21.7558 BFGS: 52 13:32:45 149.538404 21.5850 BFGS: 53 13:32:45 146.360780 21.4001 BFGS: 54 13:32:45 143.662287 21.2355 BFGS: 55 13:32:45 141.745162 21.0836 BFGS: 56 13:32:45 140.174023 20.9469 BFGS: 57 13:32:46 138.815837 20.8124 BFGS: 58 13:32:46 137.582296 20.6819 BFGS: 59 13:32:46 136.426835 20.5538 BFGS: 60 13:32:46 135.322695 20.4278 BFGS: 61 13:32:46 134.253677 20.3034 BFGS: 62 13:32:46 133.209375 20.1804 BFGS: 63 13:32:46 132.182757 20.0587 BFGS: 64 13:32:46 131.168868 19.9383 BFGS: 65 13:32:46 130.164096 19.8189 BFGS: 66 13:32:46 129.165737 19.7005 BFGS: 67 13:32:46 128.171731 19.5832 BFGS: 68 13:32:46 127.180494 19.4667 BFGS: 69 13:32:46 126.190802 19.3512 BFGS: 70 13:32:46 125.201716 19.2366 BFGS: 71 13:32:46 124.212526 19.1228 BFGS: 72 13:32:46 123.222707 19.0098 BFGS: 73 13:32:46 122.231885 18.8976 BFGS: 74 13:32:47 121.239815 18.7862 BFGS: 75 13:32:47 120.246355 18.6756 BFGS: 76 13:32:47 119.251451 18.5657 BFGS: 77 13:32:47 118.255119 18.4566 BFGS: 78 13:32:47 117.257431 18.3483 BFGS: 79 13:32:47 116.258508 18.2407 BFGS: 80 13:32:47 115.258506 18.1338 BFGS: 81 13:32:47 114.257609 18.0276 BFGS: 82 13:32:48 113.256023 17.9222 BFGS: 83 13:32:48 112.253969 17.8174 BFGS: 84 13:32:48 111.251675 17.7134 BFGS: 85 13:32:48 110.249378 17.6100 BFGS: 86 13:32:48 109.247316 17.5073 BFGS: 87 13:32:48 108.245725 17.4054 BFGS: 88 13:32:48 107.244838 17.3041 BFGS: 89 13:32:48 106.244884 17.2034 BFGS: 90 13:32:48 105.246082 17.1035 BFGS: 91 13:32:49 104.248646 17.0042 BFGS: 92 13:32:49 103.252778 16.9056 BFGS: 93 13:32:49 102.258673 16.8076 BFGS: 94 13:32:49 101.266513 16.7103 BFGS: 95 13:32:49 100.276470 16.6136 BFGS: 96 13:32:49 99.288708 16.5176 BFGS: 97 13:32:49 98.303377 16.4222 BFGS: 98 13:32:49 97.320618 16.3274 BFGS: 99 13:32:49 96.340562 16.2333 BFGS: 100 13:32:50 95.363328 16.1398 BFGS: 101 13:32:50 94.389028 16.0469 BFGS: 102 13:32:50 93.417763 15.9546 BFGS: 103 13:32:50 92.449623 15.8630 BFGS: 104 13:32:50 91.484694 15.7719 BFGS: 105 13:32:50 90.523050 15.6815 BFGS: 106 13:32:50 89.564759 15.5916 BFGS: 107 13:32:50 88.609882 15.5023 BFGS: 108 13:32:50 87.658471 15.4137 BFGS: 109 13:32:50 86.710573 15.3256 BFGS: 110 13:32:50 85.766229 15.2380 BFGS: 111 13:32:50 84.825475 15.1511 BFGS: 112 13:32:50 83.888341 15.0647 BFGS: 113 13:32:50 82.954852 14.9789 BFGS: 114 13:32:51 82.025030 14.8936 BFGS: 115 13:32:51 81.098890 14.8089 BFGS: 116 13:32:51 80.176445 14.7248 BFGS: 117 13:32:51 79.257705 14.6411 BFGS: 118 13:32:51 78.342677 14.5581 BFGS: 119 13:32:51 77.431364 14.4755 BFGS: 120 13:32:51 76.523766 14.3935 BFGS: 121 13:32:51 75.619882 14.3120 BFGS: 122 13:32:51 74.719708 14.2310 BFGS: 123 13:32:51 73.823238 14.1505 BFGS: 124 13:32:52 72.930465 14.0706 BFGS: 125 13:32:52 72.041380 13.9911 BFGS: 126 13:32:52 71.155972 13.9121 BFGS: 127 13:32:52 70.274229 13.8337 BFGS: 128 13:32:52 69.396139 13.7557 BFGS: 129 13:32:52 68.521688 13.6782 BFGS: 130 13:32:52 67.650861 13.6011 BFGS: 131 13:32:52 66.783642 13.5246 BFGS: 132 13:32:52 65.920016 13.4485 BFGS: 133 13:32:52 65.059966 13.3729 BFGS: 134 13:32:53 64.203474 13.2977 BFGS: 135 13:32:53 63.350525 13.2230 BFGS: 136 13:32:53 62.501099 13.1488 BFGS: 137 13:32:53 61.655179 13.0750 BFGS: 138 13:32:53 60.812746 13.0016 BFGS: 139 13:32:53 59.973783 12.9287 BFGS: 140 13:32:53 59.138270 12.8562 BFGS: 141 13:32:53 58.306190 12.7841 BFGS: 142 13:32:53 57.477524 12.7125 BFGS: 143 13:32:53 56.652254 12.6412 BFGS: 144 13:32:53 55.830362 12.5704 BFGS: 145 13:32:53 55.011828 12.5000 BFGS: 146 13:32:54 54.196635 12.4300 BFGS: 147 13:32:54 53.384765 12.3604 BFGS: 148 13:32:54 52.576201 12.2912 BFGS: 149 13:32:54 51.770924 12.2224 BFGS: 150 13:32:54 50.968917 12.1540 BFGS: 151 13:32:54 50.170163 12.0860 BFGS: 152 13:32:54 49.374644 12.0184 BFGS: 153 13:32:54 48.582344 11.9511 BFGS: 154 13:32:54 47.793247 11.8842 BFGS: 155 13:32:54 47.007335 11.8177 BFGS: 156 13:32:54 46.224594 11.7515 BFGS: 157 13:32:54 45.445006 11.6858 BFGS: 158 13:32:54 44.668555 11.6203 BFGS: 159 13:32:54 43.895228 11.5553 BFGS: 160 13:32:55 43.125008 11.4906 BFGS: 161 13:32:55 42.357880 11.4262 BFGS: 162 13:32:55 41.593830 11.3622 BFGS: 163 13:32:55 40.832844 11.2985 BFGS: 164 13:32:55 40.074907 11.2352 BFGS: 165 13:32:55 39.320004 11.1722 BFGS: 166 13:32:55 38.568123 11.1095 BFGS: 167 13:32:55 37.819250 11.0472 BFGS: 168 13:32:55 37.073371 10.9851 BFGS: 169 13:32:55 36.330474 10.9235 BFGS: 170 13:32:55 35.590546 10.8621 BFGS: 171 13:32:55 34.853574 10.8010 BFGS: 172 13:32:55 34.119545 10.7403 BFGS: 173 13:32:55 33.388448 10.6799 BFGS: 174 13:32:55 32.660270 10.6198 BFGS: 175 13:32:55 31.935000 10.5600 BFGS: 176 13:32:55 31.212627 10.5005 BFGS: 177 13:32:55 30.493138 10.4412 BFGS: 178 13:32:56 29.776522 10.3823 BFGS: 179 13:32:56 29.062769 10.3237 BFGS: 180 13:32:56 28.351868 10.2654 BFGS: 181 13:32:56 27.643808 10.2074 BFGS: 182 13:32:56 26.938579 10.1496 BFGS: 183 13:32:56 26.236170 10.0922 BFGS: 184 13:32:56 25.536571 10.0350 BFGS: 185 13:32:56 24.839772 9.9781 BFGS: 186 13:32:56 24.145763 9.9215 BFGS: 187 13:32:56 23.454535 9.8651 BFGS: 188 13:32:56 22.766078 9.8090 BFGS: 189 13:32:56 22.080383 9.7532 BFGS: 190 13:32:56 21.397440 9.6977 BFGS: 191 13:32:56 20.717240 9.6424 BFGS: 192 13:32:56 20.039774 9.5874 BFGS: 193 13:32:56 19.365034 9.5327 BFGS: 194 13:32:56 18.693009 9.4782 BFGS: 195 13:32:57 18.023693 9.4239 BFGS: 196 13:32:57 17.357075 9.3700 BFGS: 197 13:32:57 16.693149 9.3162 BFGS: 198 13:32:57 16.031904 9.2628 BFGS: 199 13:32:57 15.373334 9.2095 BFGS: 200 13:32:57 14.717429 9.1566 BFGS: 201 13:32:57 14.064182 9.1038 BFGS: 202 13:32:57 13.413585 9.0513 BFGS: 203 13:32:57 12.765629 8.9991 BFGS: 204 13:32:57 12.120308 8.9471 BFGS: 205 13:32:57 11.477612 8.8953 BFGS: 206 13:32:58 10.837533 8.8438 BFGS: 207 13:32:58 10.200065 8.7925 BFGS: 208 13:32:58 9.565198 8.7415 BFGS: 209 13:32:58 8.932926 8.6907 BFGS: 210 13:32:58 8.303239 8.6401 BFGS: 211 13:32:58 7.676131 8.5898 BFGS: 212 13:32:58 7.051592 8.5397 BFGS: 213 13:32:58 6.429616 8.4898 BFGS: 214 13:32:58 5.810195 8.4402 BFGS: 215 13:32:58 5.193319 8.3908 BFGS: 216 13:32:58 4.578983 8.3416 BFGS: 217 13:32:58 3.967176 8.2926 BFGS: 218 13:32:59 3.357892 8.2439 BFGS: 219 13:32:59 2.751123 8.1955 BFGS: 220 13:32:59 2.146860 8.1472 BFGS: 221 13:32:59 1.545096 8.0992 BFGS: 222 13:32:59 0.945822 8.0514 BFGS: 223 13:32:59 0.349032 8.0038 BFGS: 224 13:32:59 -0.245285 7.9565 BFGS: 225 13:32:59 -0.837134 7.9093 BFGS: 226 13:32:59 -1.426525 7.8624 BFGS: 227 13:32:59 -2.013464 7.8157 BFGS: 228 13:32:59 -2.597961 7.7693 BFGS: 229 13:33:00 -3.180022 7.7231 BFGS: 230 13:33:00 -3.759655 7.6770 BFGS: 231 13:33:00 -4.336869 7.6312 BFGS: 232 13:33:00 -4.911672 7.5857 BFGS: 233 13:33:00 -5.484070 7.5403 BFGS: 234 13:33:00 -6.054072 7.4952 BFGS: 235 13:33:00 -6.621686 7.4502 BFGS: 236 13:33:00 -7.186918 7.4055 BFGS: 237 13:33:00 -7.749778 7.3611 BFGS: 238 13:33:00 -8.310273 7.3168 BFGS: 239 13:33:00 -8.868411 7.2727 BFGS: 240 13:33:00 -9.424199 7.2289 BFGS: 241 13:33:01 -9.977644 7.1853 BFGS: 242 13:33:01 -10.528756 7.1418 BFGS: 243 13:33:01 -11.077541 7.0986 BFGS: 244 13:33:01 -11.624008 7.0556 BFGS: 245 13:33:01 -12.168163 7.0129 BFGS: 246 13:33:01 -12.710015 6.9703 BFGS: 247 13:33:01 -13.249571 6.9279 BFGS: 248 13:33:01 -13.786839 6.8858 BFGS: 249 13:33:01 -14.321826 6.8438 BFGS: 250 13:33:01 -14.854541 6.8021 BFGS: 251 13:33:01 -15.384991 6.7606 BFGS: 252 13:33:01 -15.913183 6.7192 BFGS: 253 13:33:02 -16.439125 6.6781 BFGS: 254 13:33:02 -16.962824 6.6372 BFGS: 255 13:33:02 -17.484289 6.5965 BFGS: 256 13:33:02 -18.003527 6.5560 BFGS: 257 13:33:02 -18.520544 6.5157 BFGS: 258 13:33:02 -19.035350 6.4756 BFGS: 259 13:33:02 -19.547951 6.4358 BFGS: 260 13:33:03 -20.058355 6.3961 BFGS: 261 13:33:03 -20.566569 6.3566 BFGS: 262 13:33:03 -21.072600 6.3173 BFGS: 263 13:33:04 -21.576457 6.2782 BFGS: 264 13:33:04 -22.078146 6.2393 BFGS: 265 13:33:04 -22.577675 6.2007 BFGS: 266 13:33:04 -23.075052 6.1622 BFGS: 267 13:33:05 -23.570282 6.1239 BFGS: 268 13:33:05 -24.063375 6.0858 BFGS: 269 13:33:05 -24.554337 6.0479 BFGS: 270 13:33:06 -25.043175 6.0102 BFGS: 271 13:33:06 -25.529897 5.9727 BFGS: 272 13:33:06 -26.014509 5.9354 BFGS: 273 13:33:06 -26.497019 5.8983 BFGS: 274 13:33:07 -26.977434 5.8614 BFGS: 275 13:33:07 -27.455762 5.8247 BFGS: 276 13:33:07 -27.932008 5.7882 BFGS: 277 13:33:07 -28.406181 5.7519 BFGS: 278 13:33:08 -28.878287 5.7157 BFGS: 279 13:33:08 -29.348333 5.6798 BFGS: 280 13:33:08 -29.816326 5.6440 BFGS: 281 13:33:08 -30.282273 5.6084 BFGS: 282 13:33:08 -30.746181 5.5731 BFGS: 283 13:33:08 -31.208057 5.5379 BFGS: 284 13:33:08 -31.667906 5.5029 BFGS: 285 13:33:08 -32.125737 5.4681 BFGS: 286 13:33:08 -32.581556 5.4334 BFGS: 287 13:33:09 -33.035369 5.3990 BFGS: 288 13:33:09 -33.487183 5.3647 BFGS: 289 13:33:09 -33.937004 5.3307 BFGS: 290 13:33:09 -34.384840 5.2968 BFGS: 291 13:33:09 -34.830696 5.2631 BFGS: 292 13:33:09 -35.274579 5.2296 BFGS: 293 13:33:09 -35.716495 5.1962 BFGS: 294 13:33:09 -36.156451 5.1631 BFGS: 295 13:33:09 -36.594453 5.1301 BFGS: 296 13:33:09 -37.030507 5.0973 BFGS: 297 13:33:09 -37.464620 5.0647 BFGS: 298 13:33:09 -37.896797 5.0323 BFGS: 299 13:33:09 -38.327045 5.0000 BFGS: 300 13:33:09 -38.755369 4.9679 BFGS: 301 13:33:09 -39.181776 4.9360 BFGS: 302 13:33:10 -39.606272 4.9043 BFGS: 303 13:33:10 -40.028862 4.8728 BFGS: 304 13:33:10 -40.449552 4.8414 BFGS: 305 13:33:10 -40.868349 4.8102 BFGS: 306 13:33:10 -41.285257 4.7792 BFGS: 307 13:33:10 -41.700283 4.7483 BFGS: 308 13:33:10 -42.113432 4.7177 BFGS: 309 13:33:10 -42.524710 4.6872 BFGS: 310 13:33:10 -42.934122 4.6568 BFGS: 311 13:33:10 -43.341675 4.6267 BFGS: 312 13:33:10 -43.747372 4.5967 BFGS: 313 13:33:10 -44.151220 4.5669 BFGS: 314 13:33:10 -44.553225 4.5372 BFGS: 315 13:33:10 -44.953391 4.5077 BFGS: 316 13:33:10 -45.351723 4.4784 BFGS: 317 13:33:11 -45.748227 4.4492 BFGS: 318 13:33:11 -46.142909 4.4202 BFGS: 319 13:33:11 -46.535772 4.3914 BFGS: 320 13:33:11 -46.926822 4.3627 BFGS: 321 13:33:11 -47.316064 4.3342 BFGS: 322 13:33:11 -47.703503 4.3059 BFGS: 323 13:33:11 -48.089143 4.2777 BFGS: 324 13:33:11 -48.472990 4.2497 BFGS: 325 13:33:11 -48.855047 4.2218 BFGS: 326 13:33:11 -49.235320 4.1941 BFGS: 327 13:33:11 -49.613812 4.1665 BFGS: 328 13:33:11 -49.990529 4.1391 BFGS: 329 13:33:11 -50.365475 4.1119 BFGS: 330 13:33:11 -50.738653 4.0848 BFGS: 331 13:33:11 -51.110069 4.0578 BFGS: 332 13:33:11 -51.479727 4.0311 BFGS: 333 13:33:12 -51.847630 4.0044 BFGS: 334 13:33:12 -52.213782 3.9779 BFGS: 335 13:33:12 -52.578188 3.9516 BFGS: 336 13:33:12 -52.940852 3.9254 BFGS: 337 13:33:12 -53.301778 3.8994 BFGS: 338 13:33:12 -53.660968 3.8735 BFGS: 339 13:33:12 -54.018428 3.8478 BFGS: 340 13:33:12 -54.374161 3.8222 BFGS: 341 13:33:12 -54.728170 3.7967 BFGS: 342 13:33:12 -55.080459 3.7714 BFGS: 343 13:33:12 -55.431032 3.7463 BFGS: 344 13:33:12 -55.779892 3.7213 BFGS: 345 13:33:12 -56.127043 3.6964 BFGS: 346 13:33:12 -56.472489 3.6717 BFGS: 347 13:33:13 -56.816232 3.6471 BFGS: 348 13:33:13 -57.158276 3.6227 BFGS: 349 13:33:13 -57.498624 3.5984 BFGS: 350 13:33:13 -57.837280 3.5742 BFGS: 351 13:33:13 -58.174246 3.5502 BFGS: 352 13:33:14 -58.509527 3.5263 BFGS: 353 13:33:14 -58.843126 3.5025 BFGS: 354 13:33:14 -59.175044 3.4789 BFGS: 355 13:33:14 -59.505286 3.4554 BFGS: 356 13:33:14 -59.833855 3.4321 BFGS: 357 13:33:14 -60.160754 3.4089 BFGS: 358 13:33:15 -60.485986 3.3858 BFGS: 359 13:33:15 -60.809553 3.3629 BFGS: 360 13:33:15 -61.131460 3.3401 BFGS: 361 13:33:15 -61.451708 3.3174 BFGS: 362 13:33:15 -61.770301 3.2949 BFGS: 363 13:33:15 -62.087242 3.2724 BFGS: 364 13:33:16 -62.402534 3.2502 BFGS: 365 13:33:16 -62.716180 3.2280 BFGS: 366 13:33:16 -63.028183 3.2060 BFGS: 367 13:33:16 -63.338545 3.1841 BFGS: 368 13:33:16 -63.647270 3.1623 BFGS: 369 13:33:16 -63.954361 3.1406 BFGS: 370 13:33:16 -64.259820 3.1191 BFGS: 371 13:33:16 -64.563651 3.0977 BFGS: 372 13:33:16 -64.865856 3.0765 BFGS: 373 13:33:16 -65.166438 3.0553 BFGS: 374 13:33:16 -65.465401 3.0343 BFGS: 375 13:33:16 -65.762747 3.0134 BFGS: 376 13:33:16 -66.058480 2.9926 BFGS: 377 13:33:16 -66.352602 2.9719 BFGS: 378 13:33:17 -66.645116 2.9514 BFGS: 379 13:33:17 -66.936026 2.9310 BFGS: 380 13:33:17 -67.225335 2.9107 BFGS: 381 13:33:17 -67.513045 2.8905 BFGS: 382 13:33:17 -67.799161 2.8704 BFGS: 383 13:33:17 -68.083684 2.8505 BFGS: 384 13:33:17 -68.366618 2.8307 BFGS: 385 13:33:17 -68.647967 2.8109 BFGS: 386 13:33:17 -68.927734 2.7913 BFGS: 387 13:33:17 -69.205922 2.7719 BFGS: 388 13:33:17 -69.482534 2.7525 BFGS: 389 13:33:17 -69.757575 2.7332 BFGS: 390 13:33:17 -70.031046 2.7141 BFGS: 391 13:33:17 -70.302953 2.6950 BFGS: 392 13:33:17 -70.573298 2.6761 BFGS: 393 13:33:17 -70.842085 2.6573 BFGS: 394 13:33:17 -71.109318 2.6386 BFGS: 395 13:33:18 -71.375001 2.6200 BFGS: 396 13:33:18 -71.639137 2.6015 BFGS: 397 13:33:18 -71.901731 2.5831 BFGS: 398 13:33:18 -72.162785 2.5648 BFGS: 399 13:33:18 -72.422305 2.5467 BFGS: 400 13:33:18 -72.680295 2.5286 BFGS: 401 13:33:18 -72.936757 2.5106 BFGS: 402 13:33:18 -73.191698 2.4928 BFGS: 403 13:33:18 -73.445120 2.4750 BFGS: 404 13:33:18 -73.697029 2.4574 BFGS: 405 13:33:18 -73.947429 2.4398 BFGS: 406 13:33:18 -74.196324 2.4223 BFGS: 407 13:33:18 -74.443719 2.4050 BFGS: 408 13:33:18 -74.689619 2.3877 BFGS: 409 13:33:19 -74.934028 2.3706 BFGS: 410 13:33:19 -75.176951 2.3535 BFGS: 411 13:33:19 -75.418393 2.3365 BFGS: 412 13:33:19 -75.658360 2.3196 BFGS: 413 13:33:19 -75.896855 2.3028 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BFGS: 711 13:33:50 -98.177439 0.1479 BFGS: 712 13:33:50 -98.182193 0.1478 BFGS: 713 13:33:50 -98.186835 0.1602 BFGS: 714 13:33:50 -98.190650 0.1774 BFGS: 715 13:33:50 -98.192673 0.1805 BFGS: 716 13:33:50 -98.195416 0.1811 BFGS: 717 13:33:51 -98.197585 0.1800 BFGS: 718 13:33:51 -98.199537 0.1784 BFGS: 719 13:33:51 -98.201424 0.1765 BFGS: 720 13:33:51 -98.203364 0.1743 BFGS: 721 13:33:51 -98.205486 0.1758 BFGS: 722 13:33:51 -98.207969 0.1734 BFGS: 723 13:33:51 -98.210466 0.1641 BFGS: 724 13:33:51 -98.212878 0.1596 BFGS: 725 13:33:51 -98.215387 0.1535 BFGS: 726 13:33:51 -98.217128 0.1479 BFGS: 727 13:33:52 -98.218019 0.1456 BFGS: 728 13:33:52 -98.218544 0.1455 BFGS: 729 13:33:52 -98.218826 0.1455 BFGS: 730 13:33:52 -98.219045 0.1443 BFGS: 731 13:33:52 -98.219196 0.1420 BFGS: 732 13:33:52 -98.219320 0.1387 BFGS: 733 13:33:52 -98.219386 0.1367 BFGS: 734 13:33:52 -98.219425 0.1344 BFGS: 735 13:33:52 -98.219438 0.1339 BFGS: 736 13:33:52 -98.219475 0.1322 BFGS: 737 13:33:53 -98.219510 0.1313 BFGS: 738 13:33:53 -98.219662 0.1288 BFGS: 739 13:33:53 -98.219998 0.1253 BFGS: 740 13:33:53 -98.220937 0.1193 BFGS: 741 13:33:53 -98.223316 0.1391 BFGS: 742 13:33:53 -98.227151 0.1710 BFGS: 743 13:33:53 -98.231991 0.1941 BFGS: 744 13:33:53 -98.237670 0.2113 BFGS: 745 13:33:53 -98.244008 0.2242 BFGS: 746 13:33:54 -98.250867 0.2339 BFGS: 747 13:33:54 -98.258140 0.2411 BFGS: 748 13:33:54 -98.265746 0.2462 BFGS: 749 13:33:54 -98.273619 0.2496 BFGS: 750 13:33:54 -98.281702 0.2515 BFGS: 751 13:33:54 -98.289945 0.2521 BFGS: 752 13:33:54 -98.298302 0.2515 BFGS: 753 13:33:54 -98.306732 0.2500 BFGS: 754 13:33:54 -98.315197 0.2476 BFGS: 755 13:33:54 -98.323662 0.2445 BFGS: 756 13:33:54 -98.332092 0.2407 BFGS: 757 13:33:55 -98.340460 0.2363 BFGS: 758 13:33:55 -98.348737 0.2314 BFGS: 759 13:33:55 -98.356900 0.2260 BFGS: 760 13:33:55 -98.364925 0.2202 BFGS: 761 13:33:55 -98.372792 0.2140 BFGS: 762 13:33:55 -98.380484 0.2075 BFGS: 763 13:33:55 -98.387983 0.2007 BFGS: 764 13:33:55 -98.395275 0.1937 BFGS: 765 13:33:55 -98.402345 0.1864 BFGS: 766 13:33:55 -98.409181 0.1789 BFGS: 767 13:33:55 -98.415771 0.1712 BFGS: 768 13:33:55 -98.422105 0.1634 BFGS: 769 13:33:55 -98.428171 0.1553 BFGS: 770 13:33:56 -98.433960 0.1471 BFGS: 771 13:33:56 -98.439462 0.1388 BFGS: 772 13:33:56 -98.444670 0.1303 BFGS: 773 13:33:56 -98.449573 0.1217 BFGS: 774 13:33:56 -98.454162 0.1130 BFGS: 775 13:33:56 -98.458431 0.1041 BFGS: 776 13:33:56 -98.462368 0.0951 BFGS: 777 13:33:56 -98.465967 0.0860 BFGS: 778 13:33:56 -98.469219 0.0768 BFGS: 779 13:33:56 -98.472114 0.0674 BFGS: 780 13:33:56 -98.474643 0.0580 BFGS: 781 13:33:56 -98.476796 0.0484 BFGS: 782 13:33:57 -98.478565 0.0387 BFGS: 783 13:33:57 -98.479917 0.0290 BFGS: 784 13:33:57 -98.480860 0.0194 BFGS: 785 13:33:57 -98.481403 0.0098 BFGS: 786 13:33:57 -98.481560 0.0011 BFGS: 787 13:33:57 -98.481561 0.0010 BFGS: 788 13:33:57 -98.481561 0.0002 BFGS: 789 13:33:57 -98.481561 0.0001 BFGS: 790 13:33:57 -98.481561 0.0000 BFGS: 791 13:33:57 -98.481561 0.0000 BFGS: 792 13:33:57 -98.481561 0.0000 BFGS: 793 13:33:58 -98.481561 0.0000 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