element(s): ['Al', 'Pt'] AFLOW prototype label: A21B8_tI116_88_a5f_2f Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9952', '0.82509696', '0.40725568', '0.8202655', '0.39809635', '0.24818494', '0.83829379', '0.17669856', '0.41052557', '0.80317945', '0.024993866', '0.78128983', '0.45943242', '0.099293474', '0.49042636', '0.96846349', '0.64523092', '0.36937644', '0.84294456', '0.77939314', '0.71471928', '0.34870482', '0.91680281'] model name: MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.90725568 0.5702655 0.02309635] [0.74818494 0.58829379 0.80169856] [0.91052557 0.55317945 0.64999387] [0.28128983 0.20943242 0.72429347] [0.49042636 0.21846349 0.77023092] [0.36937644 0.09294456 0.90439314] [0.21471928 0.09870482 0.54180281]] spacegroup = 88 cell = [[12.9952, 0, 0], [0, 12.9952, 0], [0, 0, 10.7223]] ========================================= Step Time Energy fmax BFGS: 0 15:44:16 -511.389381 1.4810 BFGS: 1 15:44:16 -512.423096 1.2006 BFGS: 2 15:44:16 -514.139948 0.6643 BFGS: 3 15:44:16 -514.842319 0.4194 BFGS: 4 15:44:17 -515.036501 0.4021 BFGS: 5 15:44:17 -515.675072 0.3178 BFGS: 6 15:44:17 -515.897314 0.3131 BFGS: 7 15:44:17 -515.974864 0.2863 BFGS: 8 15:44:17 -516.144357 0.2409 BFGS: 9 15:44:17 -516.252234 0.2664 BFGS: 10 15:44:17 -516.364844 0.2859 BFGS: 11 15:44:17 -516.456530 0.2710 BFGS: 12 15:44:17 -516.585767 0.3205 BFGS: 13 15:44:17 -516.733279 0.3263 BFGS: 14 15:44:17 -516.857427 0.2923 BFGS: 15 15:44:17 -516.949935 0.2149 BFGS: 16 15:44:17 -517.012421 0.2035 BFGS: 17 15:44:17 -517.058190 0.1963 BFGS: 18 15:44:17 -517.100131 0.1743 BFGS: 19 15:44:17 -517.123322 0.1404 BFGS: 20 15:44:17 -517.139436 0.1154 BFGS: 21 15:44:17 -517.149973 0.1124 BFGS: 22 15:44:17 -517.157081 0.1105 BFGS: 23 15:44:17 -517.161996 0.1118 BFGS: 24 15:44:17 -517.167600 0.1138 BFGS: 25 15:44:17 -517.175042 0.1180 BFGS: 26 15:44:17 -517.184483 0.1227 BFGS: 27 15:44:17 -517.197414 0.1281 BFGS: 28 15:44:17 -517.215246 0.1312 BFGS: 29 15:44:17 -517.241925 0.1313 BFGS: 30 15:44:17 -517.277143 0.1316 BFGS: 31 15:44:17 -517.298419 0.1315 BFGS: 32 15:44:17 -517.313341 0.1338 BFGS: 33 15:44:17 -517.327590 0.1357 BFGS: 34 15:44:17 -517.346573 0.1392 BFGS: 35 15:44:18 -517.371383 0.1420 BFGS: 36 15:44:18 -517.384500 0.1413 BFGS: 37 15:44:18 -517.395469 0.1379 BFGS: 38 15:44:18 -517.402371 0.1340 BFGS: 39 15:44:18 -517.407869 0.1294 BFGS: 40 15:44:18 -517.412653 0.1251 BFGS: 41 15:44:18 -517.418106 0.1196 BFGS: 42 15:44:18 -517.424380 0.1126 BFGS: 43 15:44:18 -517.430682 0.1039 BFGS: 44 15:44:18 -517.435850 0.0950 BFGS: 45 15:44:18 -517.440440 0.0860 BFGS: 46 15:44:18 -517.445451 0.0796 BFGS: 47 15:44:18 -517.453188 0.1005 BFGS: 48 15:44:18 -517.464609 0.1217 BFGS: 49 15:44:18 -517.480524 0.1421 BFGS: 50 15:44:18 -517.501268 0.1607 BFGS: 51 15:44:18 -517.526212 0.1762 BFGS: 52 15:44:18 -517.553539 0.1879 BFGS: 53 15:44:18 -517.580708 0.1952 BFGS: 54 15:44:18 -517.605948 0.1993 BFGS: 55 15:44:18 -517.628497 0.2003 BFGS: 56 15:44:18 -517.648345 0.1993 BFGS: 57 15:44:18 -517.666126 0.1972 BFGS: 58 15:44:18 -517.682900 0.1953 BFGS: 59 15:44:18 -517.699822 0.1948 BFGS: 60 15:44:18 -517.717717 0.1963 BFGS: 61 15:44:18 -517.736849 0.1997 BFGS: 62 15:44:18 -517.757021 0.2043 BFGS: 63 15:44:19 -517.777944 0.2095 BFGS: 64 15:44:19 -517.799368 0.2144 BFGS: 65 15:44:19 -517.821141 0.2185 BFGS: 66 15:44:19 -517.843353 0.2219 BFGS: 67 15:44:19 -517.866436 0.2251 BFGS: 68 15:44:19 -517.891073 0.2291 BFGS: 69 15:44:19 -517.917908 0.2354 BFGS: 70 15:44:19 -517.947092 0.2616 BFGS: 71 15:44:19 -517.975906 0.2916 BFGS: 72 15:44:19 -518.005483 0.3226 BFGS: 73 15:44:19 -518.036292 0.3542 BFGS: 74 15:44:19 -518.068091 0.3855 BFGS: 75 15:44:19 -518.100060 0.4156 BFGS: 76 15:44:19 -518.130916 0.4439 BFGS: 77 15:44:19 -518.159485 0.4697 BFGS: 78 15:44:19 -518.186574 0.4929 BFGS: 79 15:44:19 -518.213532 0.5133 BFGS: 80 15:44:19 -518.241983 0.5308 BFGS: 81 15:44:19 -518.273695 0.5449 BFGS: 82 15:44:19 -518.311142 0.5553 BFGS: 83 15:44:19 -518.358571 0.5610 BFGS: 84 15:44:19 -518.423766 0.5606 BFGS: 85 15:44:19 -518.522868 0.5509 BFGS: 86 15:44:19 -518.701746 0.5509 BFGS: 87 15:44:19 -518.854348 0.5589 BFGS: 88 15:44:19 -518.950434 0.5519 BFGS: 89 15:44:19 -519.035934 0.5418 BFGS: 90 15:44:19 -519.122816 0.5303 BFGS: 91 15:44:20 -519.212227 0.5180 BFGS: 92 15:44:20 -519.304274 0.5051 BFGS: 93 15:44:20 -519.395122 0.4918 BFGS: 94 15:44:20 -519.481148 0.4783 BFGS: 95 15:44:20 -519.556729 0.4645 BFGS: 96 15:44:20 -519.627371 0.4503 BFGS: 97 15:44:20 -519.699033 0.4706 BFGS: 98 15:44:20 -519.773693 0.4893 BFGS: 99 15:44:20 -519.853166 0.5042 BFGS: 100 15:44:20 -519.938760 0.5144 BFGS: 101 15:44:20 -520.032295 0.5198 BFGS: 102 15:44:20 -520.135966 0.5194 BFGS: 103 15:44:20 -520.253515 0.5112 BFGS: 104 15:44:20 -520.391834 0.4901 BFGS: 105 15:44:20 -520.567639 0.4360 BFGS: 106 15:44:20 -520.717373 0.3876 BFGS: 107 15:44:20 -520.805367 0.3353 BFGS: 108 15:44:20 -520.867070 0.3352 BFGS: 109 15:44:20 -520.922807 0.3425 BFGS: 110 15:44:20 -520.974198 0.3497 BFGS: 111 15:44:20 -521.014941 0.3491 BFGS: 112 15:44:20 -521.074309 0.3414 BFGS: 113 15:44:20 -521.117336 0.3332 BFGS: 114 15:44:20 -521.155371 0.3249 BFGS: 115 15:44:20 -521.190660 0.3167 BFGS: 116 15:44:20 -521.223748 0.3087 BFGS: 117 15:44:20 -521.255001 0.3009 BFGS: 118 15:44:21 -521.284617 0.2934 BFGS: 119 15:44:21 -521.312818 0.2862 BFGS: 120 15:44:21 -521.339784 0.2793 BFGS: 121 15:44:21 -521.365701 0.2726 BFGS: 122 15:44:21 -521.390735 0.2662 BFGS: 123 15:44:21 -521.415047 0.2601 BFGS: 124 15:44:21 -521.438778 0.2542 BFGS: 125 15:44:21 -521.462061 0.2485 BFGS: 126 15:44:21 -521.485014 0.2431 BFGS: 127 15:44:21 -521.507741 0.2402 BFGS: 128 15:44:21 -521.530333 0.2514 BFGS: 129 15:44:21 -521.552867 0.2619 BFGS: 130 15:44:21 -521.575412 0.2715 BFGS: 131 15:44:21 -521.598024 0.2801 BFGS: 132 15:44:21 -521.620751 0.2878 BFGS: 133 15:44:21 -521.643635 0.2945 BFGS: 134 15:44:21 -521.666710 0.3002 BFGS: 135 15:44:21 -521.690001 0.3048 BFGS: 136 15:44:21 -521.713527 0.3084 BFGS: 137 15:44:21 -521.737296 0.3110 BFGS: 138 15:44:21 -521.761317 0.3126 BFGS: 139 15:44:21 -521.785576 0.3133 BFGS: 140 15:44:21 -521.810058 0.3131 BFGS: 141 15:44:21 -521.834738 0.3122 BFGS: 142 15:44:21 -521.859577 0.3104 BFGS: 143 15:44:21 -521.884534 0.3080 BFGS: 144 15:44:22 -521.909556 0.3049 BFGS: 145 15:44:22 -521.934593 0.3014 BFGS: 146 15:44:22 -521.959606 0.2974 BFGS: 147 15:44:22 -521.984556 0.2931 BFGS: 148 15:44:22 -522.009419 0.2889 BFGS: 149 15:44:22 -522.034182 0.2893 BFGS: 150 15:44:22 -522.058841 0.2895 BFGS: 151 15:44:22 -522.083399 0.2895 BFGS: 152 15:44:22 -522.107866 0.2894 BFGS: 153 15:44:22 -522.132250 0.2890 BFGS: 154 15:44:22 -522.156558 0.2886 BFGS: 155 15:44:22 -522.180793 0.2880 BFGS: 156 15:44:22 -522.204955 0.2873 BFGS: 157 15:44:22 -522.229036 0.2864 BFGS: 158 15:44:22 -522.253026 0.2854 BFGS: 159 15:44:22 -522.276909 0.2842 BFGS: 160 15:44:22 -522.300664 0.2830 BFGS: 161 15:44:22 -522.324268 0.2817 BFGS: 162 15:44:22 -522.347696 0.2802 BFGS: 163 15:44:22 -522.370916 0.2787 BFGS: 164 15:44:22 -522.393908 0.2770 BFGS: 165 15:44:22 -522.416660 0.2752 BFGS: 166 15:44:22 -522.439127 0.2734 BFGS: 167 15:44:22 -522.461295 0.2714 BFGS: 168 15:44:22 -522.483142 0.2693 BFGS: 169 15:44:22 -522.504664 0.2671 BFGS: 170 15:44:22 -522.525851 0.2648 BFGS: 171 15:44:23 -522.546706 0.2624 BFGS: 172 15:44:23 -522.567226 0.2599 BFGS: 173 15:44:23 -522.587419 0.2573 BFGS: 174 15:44:23 -522.607287 0.2546 BFGS: 175 15:44:23 -522.626838 0.2518 BFGS: 176 15:44:23 -522.646075 0.2488 BFGS: 177 15:44:23 -522.665006 0.2457 BFGS: 178 15:44:23 -522.683633 0.2425 BFGS: 179 15:44:23 -522.701963 0.2392 BFGS: 180 15:44:23 -522.719997 0.2358 BFGS: 181 15:44:23 -522.737737 0.2323 BFGS: 182 15:44:23 -522.755184 0.2287 BFGS: 183 15:44:23 -522.772337 0.2249 BFGS: 184 15:44:23 -522.789195 0.2211 BFGS: 185 15:44:23 -522.805756 0.2171 BFGS: 186 15:44:23 -522.822014 0.2131 BFGS: 187 15:44:23 -522.837965 0.2090 BFGS: 188 15:44:23 -522.853605 0.2047 BFGS: 189 15:44:23 -522.868928 0.2004 BFGS: 190 15:44:23 -522.883926 0.1961 BFGS: 191 15:44:23 -522.898593 0.1916 BFGS: 192 15:44:23 -522.912922 0.1871 BFGS: 193 15:44:23 -522.926906 0.1825 BFGS: 194 15:44:23 -522.940537 0.1779 BFGS: 195 15:44:23 -522.953808 0.1732 BFGS: 196 15:44:23 -522.966712 0.1685 BFGS: 197 15:44:24 -522.979241 0.1638 BFGS: 198 15:44:24 -522.991391 0.1590 BFGS: 199 15:44:24 -523.003154 0.1542 BFGS: 200 15:44:24 -523.014525 0.1494 BFGS: 201 15:44:24 -523.025501 0.1446 BFGS: 202 15:44:24 -523.036078 0.1399 BFGS: 203 15:44:24 -523.046254 0.1351 BFGS: 204 15:44:24 -523.056027 0.1304 BFGS: 205 15:44:24 -523.065400 0.1257 BFGS: 206 15:44:24 -523.074373 0.1211 BFGS: 207 15:44:24 -523.082952 0.1184 BFGS: 208 15:44:24 -523.091142 0.1158 BFGS: 209 15:44:24 -523.098951 0.1133 BFGS: 210 15:44:24 -523.106388 0.1108 BFGS: 211 15:44:24 -523.113465 0.1083 BFGS: 212 15:44:24 -523.120194 0.1058 BFGS: 213 15:44:24 -523.126588 0.1032 BFGS: 214 15:44:24 -523.132660 0.1007 BFGS: 215 15:44:24 -523.138421 0.0982 BFGS: 216 15:44:24 -523.143880 0.0957 BFGS: 217 15:44:24 -523.149045 0.0932 BFGS: 218 15:44:24 -523.153914 0.0907 BFGS: 219 15:44:24 -523.158485 0.0881 BFGS: 220 15:44:24 -523.162747 0.0855 BFGS: 221 15:44:24 -523.166684 0.0829 BFGS: 222 15:44:24 -523.170276 0.0802 BFGS: 223 15:44:25 -523.173502 0.0774 BFGS: 224 15:44:25 -523.176341 0.0746 BFGS: 225 15:44:25 -523.178779 0.0716 BFGS: 226 15:44:25 -523.180806 0.0686 BFGS: 227 15:44:25 -523.182429 0.0690 BFGS: 228 15:44:25 -523.183675 0.0711 BFGS: 229 15:44:25 -523.184602 0.0731 BFGS: 230 15:44:25 -523.185333 0.0747 BFGS: 231 15:44:25 -523.186093 0.0759 BFGS: 232 15:44:25 -523.187176 0.0762 BFGS: 233 15:44:25 -523.188857 0.0750 BFGS: 234 15:44:25 -523.191403 0.0707 BFGS: 235 15:44:25 -523.193552 0.0643 BFGS: 236 15:44:25 -523.195638 0.0673 BFGS: 237 15:44:25 -523.198070 0.0721 BFGS: 238 15:44:25 -523.201070 0.0749 BFGS: 239 15:44:25 -523.204754 0.0701 BFGS: 240 15:44:25 -523.207094 0.0681 BFGS: 241 15:44:25 -523.208819 0.0663 BFGS: 242 15:44:25 -523.210297 0.0634 BFGS: 243 15:44:25 -523.211664 0.0604 BFGS: 244 15:44:25 -523.212908 0.0580 BFGS: 245 15:44:25 -523.214051 0.0561 BFGS: 246 15:44:25 -523.215124 0.0547 BFGS: 247 15:44:25 -523.216147 0.0540 BFGS: 248 15:44:25 -523.217137 0.0540 BFGS: 249 15:44:26 -523.218113 0.0545 BFGS: 250 15:44:26 -523.219095 0.0555 BFGS: 251 15:44:26 -523.220106 0.0565 BFGS: 252 15:44:26 -523.221570 0.0588 BFGS: 253 15:44:26 -523.224019 0.0629 BFGS: 254 15:44:26 -523.228336 0.0690 BFGS: 255 15:44:26 -523.236298 0.0866 BFGS: 256 15:44:26 -523.250830 0.1086 BFGS: 257 15:44:26 -523.273959 0.1306 BFGS: 258 15:44:26 -523.301543 0.1445 BFGS: 259 15:44:26 -523.325369 0.1528 BFGS: 260 15:44:26 -523.340182 0.1530 BFGS: 261 15:44:26 -523.345983 0.1493 BFGS: 262 15:44:26 -523.352646 0.1478 BFGS: 263 15:44:26 -523.370096 0.1533 BFGS: 264 15:44:26 -523.388765 0.1746 BFGS: 265 15:44:26 -523.408294 0.2087 BFGS: 266 15:44:26 -523.433579 0.2577 BFGS: 267 15:44:26 -523.474286 0.3344 BFGS: 268 15:44:26 -523.562477 0.4204 BFGS: 269 15:44:26 -523.659271 0.3700 BFGS: 270 15:44:26 -523.725193 0.3651 BFGS: 271 15:44:26 -523.769123 0.3741 BFGS: 272 15:44:26 -523.809071 0.3821 BFGS: 273 15:44:26 -523.846530 0.3905 BFGS: 274 15:44:27 -523.884150 0.3978 BFGS: 275 15:44:27 -523.921534 0.4045 BFGS: 276 15:44:27 -523.959350 0.4101 BFGS: 277 15:44:27 -523.997339 0.4152 BFGS: 278 15:44:27 -524.035686 0.4198 BFGS: 279 15:44:27 -524.074257 0.4241 BFGS: 280 15:44:27 -524.113155 0.4280 BFGS: 281 15:44:27 -524.152377 0.4317 BFGS: 282 15:44:27 -524.192078 0.4347 BFGS: 283 15:44:27 -524.232379 0.4371 BFGS: 284 15:44:27 -524.273475 0.4385 BFGS: 285 15:44:27 -524.315488 0.4389 BFGS: 286 15:44:27 -524.358525 0.4379 BFGS: 287 15:44:27 -524.402593 0.4357 BFGS: 288 15:44:27 -524.447664 0.4321 BFGS: 289 15:44:27 -524.493631 0.4272 BFGS: 290 15:44:27 -524.540371 0.4211 BFGS: 291 15:44:27 -524.587706 0.4136 BFGS: 292 15:44:27 -524.635460 0.4050 BFGS: 293 15:44:27 -524.683413 0.3952 BFGS: 294 15:44:27 -524.731356 0.3843 BFGS: 295 15:44:27 -524.779044 0.3723 BFGS: 296 15:44:27 -524.826248 0.3591 BFGS: 297 15:44:27 -524.872707 0.3449 BFGS: 298 15:44:27 -524.918182 0.3297 BFGS: 299 15:44:27 -524.962392 0.3132 BFGS: 300 15:44:28 -525.005120 0.2956 BFGS: 301 15:44:28 -525.046039 0.2769 BFGS: 302 15:44:28 -525.084900 0.2571 BFGS: 303 15:44:28 -525.121376 0.2361 BFGS: 304 15:44:28 -525.155182 0.2138 BFGS: 305 15:44:28 -525.185935 0.2173 BFGS: 306 15:44:28 -525.213277 0.2239 BFGS: 307 15:44:28 -525.236718 0.2309 BFGS: 308 15:44:28 -525.255755 0.2382 BFGS: 309 15:44:28 -525.269664 0.2459 BFGS: 310 15:44:28 -525.277260 0.2537 BFGS: 311 15:44:28 -525.279886 0.2539 BFGS: 312 15:44:28 -525.286878 0.2527 BFGS: 313 15:44:28 -525.292277 0.2502 BFGS: 314 15:44:28 -525.295894 0.2480 BFGS: 315 15:44:28 -525.297971 0.2453 BFGS: 316 15:44:28 -525.299076 0.2442 BFGS: 317 15:44:28 -525.299926 0.2424 BFGS: 318 15:44:28 -525.300906 0.2426 BFGS: 319 15:44:28 -525.301793 0.2411 BFGS: 320 15:44:28 -525.302708 0.2413 BFGS: 321 15:44:28 -525.303612 0.2394 BFGS: 322 15:44:28 -525.304457 0.2372 BFGS: 323 15:44:28 -525.305108 0.2332 BFGS: 324 15:44:29 -525.305629 0.2302 BFGS: 325 15:44:29 -525.306224 0.2260 BFGS: 326 15:44:29 -525.307148 0.2213 BFGS: 327 15:44:29 -525.308227 0.2165 BFGS: 328 15:44:29 -525.309080 0.2139 BFGS: 329 15:44:29 -525.309357 0.2146 BFGS: 330 15:44:29 -525.309465 0.2157 BFGS: 331 15:44:29 -525.309533 0.2164 BFGS: 332 15:44:29 -525.309596 0.2166 BFGS: 333 15:44:29 -525.309651 0.2161 BFGS: 334 15:44:29 -525.309698 0.2150 BFGS: 335 15:44:29 -525.309734 0.2139 BFGS: 336 15:44:29 -525.309768 0.2129 BFGS: 337 15:44:29 -525.309802 0.2123 BFGS: 338 15:44:29 -525.309828 0.2125 BFGS: 339 15:44:29 -525.309842 0.2130 BFGS: 340 15:44:29 -525.309850 0.2135 BFGS: 341 15:44:29 -525.309855 0.2139 BFGS: 342 15:44:29 -525.309858 0.2141 BFGS: 343 15:44:29 -525.309860 0.2142 BFGS: 344 15:44:29 -525.309862 0.2141 BFGS: 345 15:44:29 -525.309863 0.2140 BFGS: 346 15:44:29 -525.309864 0.2140 BFGS: 347 15:44:29 -525.309865 0.2140 BFGS: 348 15:44:29 -525.309865 0.2141 BFGS: 349 15:44:29 -525.309865 0.2142 BFGS: 350 15:44:29 -525.309866 0.2143 BFGS: 351 15:44:30 -525.309866 0.2143 BFGS: 352 15:44:30 -525.309866 0.2143 BFGS: 353 15:44:30 -525.309866 0.2143 BFGS: 354 15:44:30 -525.309866 0.2143 BFGS: 355 15:44:30 -525.309866 0.2143 BFGS: 356 15:44:30 -525.309866 0.2142 BFGS: 357 15:44:30 -525.309866 0.2142 BFGS: 358 15:44:30 -525.309866 0.2142 BFGS: 359 15:44:30 -525.309866 0.2142 BFGS: 360 15:44:30 -525.309866 0.2142 BFGS: 361 15:44:30 -525.309866 0.2142 BFGS: 362 15:44:30 -525.309866 0.2142 BFGS: 363 15:44:30 -525.309866 0.2142 BFGS: 364 15:44:30 -525.309866 0.2142 BFGS: 365 15:44:30 -525.309866 0.2142 BFGS: 366 15:44:30 -525.309866 0.2142 BFGS: 367 15:44:30 -525.309866 0.2143 BFGS: 368 15:44:30 -525.309866 0.2143 BFGS: 369 15:44:30 -525.309867 0.2143 BFGS: 370 15:44:30 -525.309868 0.2144 BFGS: 371 15:44:30 -525.309870 0.2145 BFGS: 372 15:44:30 -525.309876 0.2146 BFGS: 373 15:44:30 -525.309893 0.2149 BFGS: 374 15:44:30 -525.309937 0.2153 BFGS: 375 15:44:30 -525.310053 0.2160 BFGS: 376 15:44:30 -525.310355 0.2170 BFGS: 377 15:44:31 -525.311145 0.2186 BFGS: 378 15:44:31 -525.313203 0.2209 BFGS: 379 15:44:31 -525.317623 0.2232 BFGS: 380 15:44:31 -525.323694 0.2243 BFGS: 381 15:44:31 -525.331395 0.2243 BFGS: 382 15:44:31 -525.340499 0.2235 BFGS: 383 15:44:31 -525.350780 0.2219 BFGS: 384 15:44:31 -525.362053 0.2198 BFGS: 385 15:44:31 -525.374174 0.2171 BFGS: 386 15:44:31 -525.387021 0.2138 BFGS: 387 15:44:31 -525.400481 0.2102 BFGS: 388 15:44:31 -525.414250 0.2062 BFGS: 389 15:44:31 -525.428330 0.2020 BFGS: 390 15:44:31 -525.442695 0.1974 BFGS: 391 15:44:31 -525.457293 0.1925 BFGS: 392 15:44:31 -525.472063 0.1872 BFGS: 393 15:44:31 -525.486934 0.1815 BFGS: 394 15:44:31 -525.501834 0.1755 BFGS: 395 15:44:31 -525.516686 0.1691 BFGS: 396 15:44:31 -525.531416 0.1624 BFGS: 397 15:44:31 -525.545946 0.1554 BFGS: 398 15:44:31 -525.560199 0.1480 BFGS: 399 15:44:31 -525.574101 0.1402 BFGS: 400 15:44:32 -525.587574 0.1322 BFGS: 401 15:44:32 -525.600542 0.1238 BFGS: 402 15:44:32 -525.612929 0.1152 BFGS: 403 15:44:32 -525.624659 0.1062 BFGS: 404 15:44:32 -525.635655 0.0969 BFGS: 405 15:44:32 -525.645839 0.0873 BFGS: 406 15:44:32 -525.655134 0.0773 BFGS: 407 15:44:32 -525.663459 0.0671 BFGS: 408 15:44:32 -525.670734 0.0565 BFGS: 409 15:44:32 -525.676875 0.0457 BFGS: 410 15:44:32 -525.681793 0.0345 BFGS: 411 15:44:32 -525.685393 0.0229 BFGS: 412 15:44:32 -525.687564 0.0108 BFGS: 413 15:44:32 -525.688174 0.0006 BFGS: 414 15:44:32 -525.688176 0.0005 BFGS: 415 15:44:32 -525.688178 0.0003 BFGS: 416 15:44:32 -525.688178 0.0002 BFGS: 417 15:44:32 -525.688178 0.0000 BFGS: 418 15:44:32 -525.688178 0.0000 BFGS: 419 15:44:32 -525.688178 0.0000 BFGS: 420 15:44:32 -525.688178 0.0000 BFGS: 421 15:44:32 -525.688178 0.0000 BFGS: 422 15:44:32 -525.688178 0.0000 BFGS: 423 15:44:33 -525.688178 0.0000 BFGS: 424 15:44:33 -525.688178 0.0000 Minimization converged after 424 steps. Maximum force component: 6.4180374679363415e-09 eV/Angstrom Maximum stress component: 8.615820049192728e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 1.07956245e-31 5.14702293e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 4.37523755e-23 7.50000000e-01] [9.39654732e-01 5.83437901e-01 7.26350014e-03] [5.60345268e-01 9.16562099e-01 5.07263500e-01] [4.16562099e-01 4.39654732e-01 2.57263500e-01] [8.34379012e-02 6.03452678e-02 7.57263500e-01] [6.03452678e-02 9.16562099e-01 2.42736500e-01] [4.39654732e-01 5.83437901e-01 7.42736500e-01] [5.83437901e-01 6.03452678e-02 9.92736500e-01] [9.16562099e-01 4.39654732e-01 4.92736500e-01] [4.39654732e-01 8.34379012e-02 5.07263500e-01] [6.03452678e-02 4.16562099e-01 7.26350014e-03] [9.16562099e-01 9.39654732e-01 7.57263500e-01] [5.83437901e-01 5.60345268e-01 2.57263500e-01] [5.60345268e-01 4.16562099e-01 7.42736500e-01] [9.39654732e-01 8.34379012e-02 2.42736500e-01] [8.34379012e-02 5.60345268e-01 4.92736500e-01] [4.16562099e-01 9.39654732e-01 9.92736500e-01] [7.96024794e-01 5.83025107e-01 8.40399439e-01] [7.03975206e-01 9.16974893e-01 3.40399439e-01] [4.16974893e-01 2.96024794e-01 9.03994388e-02] [8.30251065e-02 2.03975206e-01 5.90399439e-01] [2.03975206e-01 9.16974893e-01 4.09600561e-01] [2.96024794e-01 5.83025107e-01 9.09600561e-01] [5.83025107e-01 2.03975206e-01 1.59600561e-01] [9.16974893e-01 2.96024794e-01 6.59600561e-01] [2.96024794e-01 8.30251065e-02 3.40399439e-01] [2.03975206e-01 4.16974893e-01 8.40399439e-01] [9.16974893e-01 7.96024794e-01 5.90399439e-01] [5.83025107e-01 7.03975206e-01 9.03994388e-02] [7.03975206e-01 4.16974893e-01 9.09600561e-01] [7.96024794e-01 8.30251065e-02 4.09600561e-01] [8.30251065e-02 7.03975206e-01 6.59600561e-01] [4.16974893e-01 7.96024794e-01 1.59600561e-01] [8.63645831e-01 6.00941451e-01 6.30602141e-01] [6.36354169e-01 8.99058549e-01 1.30602141e-01] [3.99058549e-01 3.63645831e-01 8.80602141e-01] [1.00941451e-01 1.36354169e-01 3.80602141e-01] [1.36354169e-01 8.99058549e-01 6.19397859e-01] [3.63645831e-01 6.00941451e-01 1.19397859e-01] [6.00941451e-01 1.36354169e-01 3.69397859e-01] [8.99058549e-01 3.63645831e-01 8.69397859e-01] [3.63645831e-01 1.00941451e-01 1.30602141e-01] [1.36354169e-01 3.99058549e-01 6.30602141e-01] [8.99058549e-01 8.63645831e-01 3.80602141e-01] [6.00941451e-01 6.36354169e-01 8.80602141e-01] [6.36354169e-01 3.99058549e-01 1.19397859e-01] [8.63645831e-01 1.00941451e-01 6.19397859e-01] [1.00941451e-01 6.36354169e-01 8.69397859e-01] [3.99058549e-01 8.63645831e-01 3.69397859e-01] [2.60498171e-01 2.03112108e-01 7.35820943e-01] [2.39501829e-01 2.96887892e-01 2.35820943e-01] [7.96887892e-01 7.60498171e-01 9.85820943e-01] [7.03112108e-01 7.39501829e-01 4.85820943e-01] [7.39501829e-01 2.96887892e-01 5.14179057e-01] [7.60498171e-01 2.03112108e-01 1.41790568e-02] [2.03112108e-01 7.39501829e-01 2.64179057e-01] [2.96887892e-01 7.60498171e-01 7.64179057e-01] [7.60498171e-01 7.03112108e-01 2.35820943e-01] [7.39501829e-01 7.96887892e-01 7.35820943e-01] [2.96887892e-01 2.60498171e-01 4.85820943e-01] [2.03112108e-01 2.39501829e-01 9.85820943e-01] [2.39501829e-01 7.96887892e-01 1.41790568e-02] [2.60498171e-01 7.03112108e-01 5.14179057e-01] [7.03112108e-01 2.39501829e-01 7.64179057e-01] [7.96887892e-01 2.60498171e-01 2.64179057e-01] [4.83990159e-01 2.14377281e-01 7.32226831e-01] [1.60098407e-02 2.85622719e-01 2.32226831e-01] [7.85622719e-01 9.83990159e-01 9.82226831e-01] [7.14377281e-01 5.16009841e-01 4.82226831e-01] [5.16009841e-01 2.85622719e-01 5.17773169e-01] [9.83990159e-01 2.14377281e-01 1.77731693e-02] [2.14377281e-01 5.16009841e-01 2.67773169e-01] [2.85622719e-01 9.83990159e-01 7.67773169e-01] [9.83990159e-01 7.14377281e-01 2.32226831e-01] [5.16009841e-01 7.85622719e-01 7.32226831e-01] [2.85622719e-01 4.83990159e-01 4.82226831e-01] [2.14377281e-01 1.60098407e-02 9.82226831e-01] [1.60098407e-02 7.85622719e-01 1.77731693e-02] [4.83990159e-01 7.14377281e-01 5.17773169e-01] [7.14377281e-01 1.60098407e-02 7.67773169e-01] [7.85622719e-01 4.83990159e-01 2.67773169e-01] [3.86886219e-01 1.39173574e-01 9.11850935e-01] [1.13113781e-01 3.60826426e-01 4.11850935e-01] [8.60826426e-01 8.86886219e-01 1.61850935e-01] [6.39173574e-01 6.13113781e-01 6.61850935e-01] [6.13113781e-01 3.60826426e-01 3.38149065e-01] [8.86886219e-01 1.39173574e-01 8.38149065e-01] [1.39173574e-01 6.13113781e-01 8.81490646e-02] [3.60826426e-01 8.86886219e-01 5.88149065e-01] [8.86886219e-01 6.39173574e-01 4.11850935e-01] [6.13113781e-01 8.60826426e-01 9.11850935e-01] [3.60826426e-01 3.86886219e-01 6.61850935e-01] [1.39173574e-01 1.13113781e-01 1.61850935e-01] [1.13113781e-01 8.60826426e-01 8.38149065e-01] [3.86886219e-01 6.39173574e-01 3.38149065e-01] [6.39173574e-01 1.13113781e-01 5.88149065e-01] [8.60826426e-01 3.86886219e-01 8.81490646e-02] [2.36947836e-01 7.09767076e-02 5.61500193e-01] [2.63052164e-01 4.29023292e-01 6.15001925e-02] [9.29023292e-01 7.36947836e-01 8.11500193e-01] [5.70976708e-01 7.63052164e-01 3.11500193e-01] [7.63052164e-01 4.29023292e-01 6.88499807e-01] [7.36947836e-01 7.09767076e-02 1.88499807e-01] [7.09767076e-02 7.63052164e-01 4.38499807e-01] [4.29023292e-01 7.36947836e-01 9.38499807e-01] [7.36947836e-01 5.70976708e-01 6.15001925e-02] [7.63052164e-01 9.29023292e-01 5.61500193e-01] [4.29023292e-01 2.36947836e-01 3.11500193e-01] [7.09767076e-02 2.63052164e-01 8.11500193e-01] [2.63052164e-01 9.29023292e-01 1.88499807e-01] [2.36947836e-01 5.70976708e-01 6.88499807e-01] [5.70976708e-01 2.63052164e-01 9.38499807e-01] [9.29023292e-01 2.36947836e-01 4.38499807e-01]] cellpar = Cell([[12.536945697396899, -1.6550519043090188e-05, -1.2842584205068369e-25], [1.6550519043090313e-05, 12.536945697397009, -1.2141779661155165e-19], [-2.0869956508311634e-27, -8.882278805597674e-20, 11.552797557009386]]) forces = [[-3.09060185e-31 -4.63588951e-31 -2.84798448e-31] [-5.14484149e-59 -2.18965078e-51 2.84798448e-31] [ 1.73846418e-31 3.09059343e-31 5.69596896e-31] [-1.18974460e-58 -5.06356743e-51 6.58596411e-31] [ 8.03223289e-10 9.70843939e-10 -6.58186641e-10] [-8.03223289e-10 -9.70843939e-10 -6.58186641e-10] [-9.70843939e-10 8.03223289e-10 -6.58186641e-10] [ 9.70843939e-10 -8.03223289e-10 -6.58186641e-10] [-8.03223289e-10 -9.70843939e-10 6.58186641e-10] [ 8.03223289e-10 9.70843939e-10 6.58186641e-10] [ 9.70843939e-10 -8.03223289e-10 6.58186641e-10] [-9.70843939e-10 8.03223289e-10 6.58186641e-10] [ 8.03223289e-10 9.70843939e-10 -6.58186641e-10] [-8.03223289e-10 -9.70843939e-10 -6.58186641e-10] [-9.70843939e-10 8.03223289e-10 -6.58186641e-10] [ 9.70843939e-10 -8.03223289e-10 -6.58186641e-10] [-8.03223289e-10 -9.70843939e-10 6.58186641e-10] [ 8.03223289e-10 9.70843939e-10 6.58186641e-10] [ 9.70843939e-10 -8.03223289e-10 6.58186641e-10] [-9.70843939e-10 8.03223289e-10 6.58186641e-10] [ 2.57671049e-09 -2.99032380e-09 1.29634438e-09] [-2.57671049e-09 2.99032380e-09 1.29634438e-09] [ 2.99032380e-09 2.57671049e-09 1.29634438e-09] [-2.99032380e-09 -2.57671049e-09 1.29634438e-09] [-2.57671049e-09 2.99032380e-09 -1.29634438e-09] [ 2.57671049e-09 -2.99032380e-09 -1.29634438e-09] [-2.99032380e-09 -2.57671049e-09 -1.29634438e-09] [ 2.99032380e-09 2.57671049e-09 -1.29634438e-09] [ 2.57671049e-09 -2.99032380e-09 1.29634438e-09] [-2.57671049e-09 2.99032380e-09 1.29634438e-09] [ 2.99032380e-09 2.57671049e-09 1.29634438e-09] [-2.99032380e-09 -2.57671049e-09 1.29634438e-09] [-2.57671049e-09 2.99032380e-09 -1.29634438e-09] [ 2.57671049e-09 -2.99032380e-09 -1.29634438e-09] [-2.99032380e-09 -2.57671049e-09 -1.29634438e-09] [ 2.99032380e-09 2.57671049e-09 -1.29634438e-09] [-4.16760951e-10 -6.41803747e-09 1.44134783e-09] [ 4.16760951e-10 6.41803747e-09 1.44134783e-09] [ 6.41803747e-09 -4.16760951e-10 1.44134783e-09] [-6.41803747e-09 4.16760951e-10 1.44134783e-09] [ 4.16760951e-10 6.41803747e-09 -1.44134783e-09] [-4.16760951e-10 -6.41803747e-09 -1.44134783e-09] [-6.41803747e-09 4.16760951e-10 -1.44134783e-09] [ 6.41803747e-09 -4.16760951e-10 -1.44134783e-09] [-4.16760951e-10 -6.41803747e-09 1.44134783e-09] [ 4.16760951e-10 6.41803747e-09 1.44134783e-09] [ 6.41803747e-09 -4.16760951e-10 1.44134783e-09] [-6.41803747e-09 4.16760951e-10 1.44134783e-09] [ 4.16760951e-10 6.41803747e-09 -1.44134783e-09] [-4.16760951e-10 -6.41803747e-09 -1.44134783e-09] [-6.41803747e-09 4.16760951e-10 -1.44134783e-09] [ 6.41803747e-09 -4.16760951e-10 -1.44134783e-09] [-9.64262489e-10 8.40414942e-11 9.34474127e-10] [ 9.64262489e-10 -8.40414942e-11 9.34474127e-10] [-8.40414942e-11 -9.64262489e-10 9.34474127e-10] [ 8.40414942e-11 9.64262489e-10 9.34474127e-10] [ 9.64262489e-10 -8.40414942e-11 -9.34474127e-10] [-9.64262489e-10 8.40414942e-11 -9.34474127e-10] [ 8.40414942e-11 9.64262489e-10 -9.34474127e-10] [-8.40414942e-11 -9.64262489e-10 -9.34474127e-10] [-9.64262489e-10 8.40414942e-11 9.34474127e-10] [ 9.64262489e-10 -8.40414942e-11 9.34474127e-10] [-8.40414942e-11 -9.64262489e-10 9.34474127e-10] [ 8.40414942e-11 9.64262489e-10 9.34474127e-10] [ 9.64262489e-10 -8.40414942e-11 -9.34474127e-10] [-9.64262489e-10 8.40414942e-11 -9.34474127e-10] [ 8.40414942e-11 9.64262489e-10 -9.34474127e-10] [-8.40414942e-11 -9.64262489e-10 -9.34474127e-10] [-2.45781383e-12 1.30886813e-09 -1.78730161e-09] [ 2.45781383e-12 -1.30886813e-09 -1.78730161e-09] [-1.30886813e-09 -2.45781383e-12 -1.78730161e-09] [ 1.30886813e-09 2.45781383e-12 -1.78730161e-09] [ 2.45781383e-12 -1.30886813e-09 1.78730161e-09] [-2.45781383e-12 1.30886813e-09 1.78730161e-09] [ 1.30886813e-09 2.45781383e-12 1.78730161e-09] [-1.30886813e-09 -2.45781383e-12 1.78730161e-09] [-2.45781383e-12 1.30886813e-09 -1.78730161e-09] [ 2.45781383e-12 -1.30886813e-09 -1.78730161e-09] [-1.30886813e-09 -2.45781383e-12 -1.78730161e-09] [ 1.30886813e-09 2.45781383e-12 -1.78730161e-09] [ 2.45781383e-12 -1.30886813e-09 1.78730161e-09] [-2.45781383e-12 1.30886813e-09 1.78730161e-09] [ 1.30886813e-09 2.45781383e-12 1.78730161e-09] [-1.30886813e-09 -2.45781383e-12 1.78730161e-09] [-2.14723914e-09 -2.83401924e-12 -3.46306511e-09] [ 2.14723914e-09 2.83401924e-12 -3.46306511e-09] [ 2.83401924e-12 -2.14723914e-09 -3.46306511e-09] [-2.83401924e-12 2.14723914e-09 -3.46306511e-09] [ 2.14723914e-09 2.83401924e-12 3.46306511e-09] [-2.14723914e-09 -2.83401924e-12 3.46306511e-09] [-2.83401924e-12 2.14723914e-09 3.46306511e-09] [ 2.83401924e-12 -2.14723914e-09 3.46306511e-09] [-2.14723914e-09 -2.83401924e-12 -3.46306511e-09] [ 2.14723914e-09 2.83401924e-12 -3.46306511e-09] [ 2.83401924e-12 -2.14723914e-09 -3.46306511e-09] [-2.83401924e-12 2.14723914e-09 -3.46306511e-09] [ 2.14723914e-09 2.83401924e-12 3.46306511e-09] [-2.14723914e-09 -2.83401924e-12 3.46306511e-09] [-2.83401924e-12 2.14723914e-09 3.46306511e-09] [ 2.83401924e-12 -2.14723914e-09 3.46306511e-09] [-2.62571310e-09 -1.08549967e-09 1.06496436e-09] [ 2.62571310e-09 1.08549967e-09 1.06496436e-09] [ 1.08549967e-09 -2.62571310e-09 1.06496436e-09] [-1.08549967e-09 2.62571310e-09 1.06496436e-09] [ 2.62571310e-09 1.08549967e-09 -1.06496436e-09] [-2.62571310e-09 -1.08549967e-09 -1.06496436e-09] [-1.08549967e-09 2.62571310e-09 -1.06496436e-09] [ 1.08549967e-09 -2.62571310e-09 -1.06496436e-09] [-2.62571310e-09 -1.08549967e-09 1.06496436e-09] [ 2.62571310e-09 1.08549967e-09 1.06496436e-09] [ 1.08549967e-09 -2.62571310e-09 1.06496436e-09] [-1.08549967e-09 2.62571310e-09 1.06496436e-09] [ 2.62571310e-09 1.08549967e-09 -1.06496436e-09] [-2.62571310e-09 -1.08549967e-09 -1.06496436e-09] [-1.08549967e-09 2.62571310e-09 -1.06496436e-09] [ 1.08549967e-09 -2.62571310e-09 -1.06496436e-09]] stress = [ 1.91355398e-11 1.91355398e-11 -8.61582005e-11 -6.35326546e-31 1.75722463e-38 3.82998526e-32] energy per atom = -4.531794638006849 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0