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 11:05:20 -511.389381 1.4810 BFGS: 1 11:05:21 -512.423096 1.2006 BFGS: 2 11:05:22 -514.139948 0.6643 BFGS: 3 11:05:24 -514.842319 0.4194 BFGS: 4 11:05:25 -515.036501 0.4021 BFGS: 5 11:05:25 -515.675072 0.3178 BFGS: 6 11:05:25 -515.897314 0.3131 BFGS: 7 11:05:25 -515.974864 0.2863 BFGS: 8 11:05:25 -516.144357 0.2409 BFGS: 9 11:05:25 -516.252234 0.2664 BFGS: 10 11:05:26 -516.364844 0.2859 BFGS: 11 11:05:26 -516.456530 0.2710 BFGS: 12 11:05:26 -516.585767 0.3205 BFGS: 13 11:05:26 -516.733279 0.3263 BFGS: 14 11:05:26 -516.857427 0.2923 BFGS: 15 11:05:26 -516.949935 0.2149 BFGS: 16 11:05:26 -517.012421 0.2035 BFGS: 17 11:05:26 -517.058190 0.1963 BFGS: 18 11:05:26 -517.100131 0.1743 BFGS: 19 11:05:26 -517.123322 0.1404 BFGS: 20 11:05:27 -517.139436 0.1154 BFGS: 21 11:05:27 -517.149973 0.1124 BFGS: 22 11:05:27 -517.157081 0.1105 BFGS: 23 11:05:27 -517.161996 0.1118 BFGS: 24 11:05:27 -517.167600 0.1138 BFGS: 25 11:05:27 -517.175042 0.1180 BFGS: 26 11:05:27 -517.184483 0.1227 BFGS: 27 11:05:27 -517.197414 0.1281 BFGS: 28 11:05:27 -517.215246 0.1312 BFGS: 29 11:05:27 -517.241925 0.1313 BFGS: 30 11:05:28 -517.277143 0.1316 BFGS: 31 11:05:28 -517.298419 0.1315 BFGS: 32 11:05:28 -517.313341 0.1338 BFGS: 33 11:05:28 -517.327590 0.1357 BFGS: 34 11:05:28 -517.346573 0.1392 BFGS: 35 11:05:28 -517.371383 0.1420 BFGS: 36 11:05:28 -517.384500 0.1413 BFGS: 37 11:05:28 -517.395469 0.1379 BFGS: 38 11:05:28 -517.402371 0.1340 BFGS: 39 11:05:28 -517.407869 0.1294 BFGS: 40 11:05:29 -517.412653 0.1251 BFGS: 41 11:05:29 -517.418106 0.1196 BFGS: 42 11:05:29 -517.424380 0.1126 BFGS: 43 11:05:29 -517.430682 0.1039 BFGS: 44 11:05:29 -517.435850 0.0950 BFGS: 45 11:05:29 -517.440440 0.0860 BFGS: 46 11:05:29 -517.445451 0.0796 BFGS: 47 11:05:29 -517.453188 0.1005 BFGS: 48 11:05:29 -517.464609 0.1217 BFGS: 49 11:05:30 -517.480524 0.1421 BFGS: 50 11:05:30 -517.501268 0.1607 BFGS: 51 11:05:30 -517.526212 0.1762 BFGS: 52 11:05:30 -517.553539 0.1879 BFGS: 53 11:05:30 -517.580708 0.1952 BFGS: 54 11:05:30 -517.605948 0.1993 BFGS: 55 11:05:30 -517.628497 0.2003 BFGS: 56 11:05:30 -517.648345 0.1993 BFGS: 57 11:05:30 -517.666126 0.1972 BFGS: 58 11:05:30 -517.682900 0.1953 BFGS: 59 11:05:31 -517.699822 0.1948 BFGS: 60 11:05:31 -517.717717 0.1963 BFGS: 61 11:05:31 -517.736849 0.1997 BFGS: 62 11:05:31 -517.757021 0.2043 BFGS: 63 11:05:31 -517.777944 0.2095 BFGS: 64 11:05:31 -517.799368 0.2144 BFGS: 65 11:05:31 -517.821141 0.2185 BFGS: 66 11:05:31 -517.843353 0.2219 BFGS: 67 11:05:31 -517.866436 0.2251 BFGS: 68 11:05:31 -517.891073 0.2291 BFGS: 69 11:05:31 -517.917908 0.2354 BFGS: 70 11:05:32 -517.947092 0.2616 BFGS: 71 11:05:32 -517.975906 0.2916 BFGS: 72 11:05:32 -518.005483 0.3226 BFGS: 73 11:05:32 -518.036292 0.3542 BFGS: 74 11:05:32 -518.068091 0.3855 BFGS: 75 11:05:32 -518.100060 0.4156 BFGS: 76 11:05:32 -518.130916 0.4439 BFGS: 77 11:05:32 -518.159485 0.4697 BFGS: 78 11:05:32 -518.186574 0.4929 BFGS: 79 11:05:32 -518.213532 0.5133 BFGS: 80 11:05:33 -518.241983 0.5308 BFGS: 81 11:05:33 -518.273695 0.5449 BFGS: 82 11:05:33 -518.311142 0.5553 BFGS: 83 11:05:33 -518.358571 0.5610 BFGS: 84 11:05:33 -518.423766 0.5606 BFGS: 85 11:05:33 -518.522868 0.5509 BFGS: 86 11:05:33 -518.701746 0.5509 BFGS: 87 11:05:33 -518.854348 0.5589 BFGS: 88 11:05:33 -518.950434 0.5519 BFGS: 89 11:05:33 -519.035934 0.5418 BFGS: 90 11:05:33 -519.122816 0.5303 BFGS: 91 11:05:34 -519.212227 0.5180 BFGS: 92 11:05:34 -519.304274 0.5051 BFGS: 93 11:05:34 -519.395122 0.4918 BFGS: 94 11:05:34 -519.481148 0.4783 BFGS: 95 11:05:34 -519.556729 0.4645 BFGS: 96 11:05:34 -519.627371 0.4503 BFGS: 97 11:05:34 -519.699033 0.4706 BFGS: 98 11:05:34 -519.773693 0.4893 BFGS: 99 11:05:34 -519.853166 0.5042 BFGS: 100 11:05:34 -519.938760 0.5144 BFGS: 101 11:05:34 -520.032295 0.5198 BFGS: 102 11:05:34 -520.135966 0.5194 BFGS: 103 11:05:34 -520.253515 0.5112 BFGS: 104 11:05:35 -520.391834 0.4901 BFGS: 105 11:05:35 -520.567639 0.4360 BFGS: 106 11:05:35 -520.717373 0.3876 BFGS: 107 11:05:35 -520.805367 0.3353 BFGS: 108 11:05:35 -520.867070 0.3352 BFGS: 109 11:05:35 -520.922807 0.3425 BFGS: 110 11:05:35 -520.974198 0.3497 BFGS: 111 11:05:35 -521.014941 0.3491 BFGS: 112 11:05:35 -521.074309 0.3414 BFGS: 113 11:05:35 -521.117336 0.3332 BFGS: 114 11:05:35 -521.155371 0.3249 BFGS: 115 11:05:36 -521.190660 0.3167 BFGS: 116 11:05:36 -521.223748 0.3087 BFGS: 117 11:05:36 -521.255001 0.3009 BFGS: 118 11:05:36 -521.284617 0.2934 BFGS: 119 11:05:36 -521.312818 0.2862 BFGS: 120 11:05:36 -521.339784 0.2793 BFGS: 121 11:05:36 -521.365701 0.2726 BFGS: 122 11:05:36 -521.390735 0.2662 BFGS: 123 11:05:36 -521.415047 0.2601 BFGS: 124 11:05:36 -521.438778 0.2542 BFGS: 125 11:05:36 -521.462061 0.2485 BFGS: 126 11:05:37 -521.485014 0.2431 BFGS: 127 11:05:37 -521.507741 0.2402 BFGS: 128 11:05:37 -521.530333 0.2514 BFGS: 129 11:05:37 -521.552867 0.2619 BFGS: 130 11:05:37 -521.575412 0.2715 BFGS: 131 11:05:37 -521.598024 0.2801 BFGS: 132 11:05:37 -521.620751 0.2878 BFGS: 133 11:05:37 -521.643635 0.2945 BFGS: 134 11:05:37 -521.666710 0.3002 BFGS: 135 11:05:37 -521.690001 0.3048 BFGS: 136 11:05:37 -521.713527 0.3084 BFGS: 137 11:05:38 -521.737296 0.3110 BFGS: 138 11:05:38 -521.761317 0.3126 BFGS: 139 11:05:38 -521.785576 0.3133 BFGS: 140 11:05:38 -521.810058 0.3131 BFGS: 141 11:05:38 -521.834737 0.3122 BFGS: 142 11:05:38 -521.859577 0.3104 BFGS: 143 11:05:38 -521.884534 0.3080 BFGS: 144 11:05:38 -521.909556 0.3049 BFGS: 145 11:05:38 -521.934593 0.3014 BFGS: 146 11:05:38 -521.959606 0.2974 BFGS: 147 11:05:38 -521.984556 0.2931 BFGS: 148 11:05:39 -522.009419 0.2889 BFGS: 149 11:05:39 -522.034182 0.2893 BFGS: 150 11:05:39 -522.058841 0.2895 BFGS: 151 11:05:39 -522.083399 0.2895 BFGS: 152 11:05:39 -522.107866 0.2894 BFGS: 153 11:05:39 -522.132250 0.2890 BFGS: 154 11:05:39 -522.156558 0.2886 BFGS: 155 11:05:39 -522.180793 0.2880 BFGS: 156 11:05:39 -522.204955 0.2873 BFGS: 157 11:05:39 -522.229036 0.2864 BFGS: 158 11:05:40 -522.253026 0.2854 BFGS: 159 11:05:40 -522.276909 0.2842 BFGS: 160 11:05:40 -522.300664 0.2830 BFGS: 161 11:05:40 -522.324268 0.2817 BFGS: 162 11:05:40 -522.347696 0.2802 BFGS: 163 11:05:40 -522.370916 0.2787 BFGS: 164 11:05:40 -522.393908 0.2770 BFGS: 165 11:05:40 -522.416660 0.2752 BFGS: 166 11:05:40 -522.439127 0.2734 BFGS: 167 11:05:40 -522.461295 0.2714 BFGS: 168 11:05:40 -522.483142 0.2693 BFGS: 169 11:05:40 -522.504664 0.2671 BFGS: 170 11:05:40 -522.525851 0.2648 BFGS: 171 11:05:41 -522.546706 0.2624 BFGS: 172 11:05:41 -522.567226 0.2599 BFGS: 173 11:05:41 -522.587419 0.2573 BFGS: 174 11:05:41 -522.607287 0.2546 BFGS: 175 11:05:41 -522.626838 0.2518 BFGS: 176 11:05:41 -522.646075 0.2488 BFGS: 177 11:05:41 -522.665006 0.2457 BFGS: 178 11:05:41 -522.683633 0.2425 BFGS: 179 11:05:41 -522.701963 0.2392 BFGS: 180 11:05:43 -522.719997 0.2358 BFGS: 181 11:05:44 -522.737737 0.2323 BFGS: 182 11:05:44 -522.755184 0.2287 BFGS: 183 11:05:44 -522.772337 0.2249 BFGS: 184 11:05:45 -522.789195 0.2211 BFGS: 185 11:05:45 -522.805756 0.2171 BFGS: 186 11:05:45 -522.822014 0.2131 BFGS: 187 11:05:45 -522.837965 0.2090 BFGS: 188 11:05:45 -522.853605 0.2047 BFGS: 189 11:05:45 -522.868928 0.2004 BFGS: 190 11:05:46 -522.883926 0.1961 BFGS: 191 11:05:46 -522.898593 0.1916 BFGS: 192 11:05:46 -522.912922 0.1871 BFGS: 193 11:05:46 -522.926906 0.1825 BFGS: 194 11:05:47 -522.940537 0.1779 BFGS: 195 11:05:47 -522.953808 0.1732 BFGS: 196 11:05:47 -522.966712 0.1685 BFGS: 197 11:05:47 -522.979241 0.1638 BFGS: 198 11:05:48 -522.991391 0.1590 BFGS: 199 11:05:48 -523.003154 0.1542 BFGS: 200 11:05:48 -523.014525 0.1494 BFGS: 201 11:05:48 -523.025501 0.1446 BFGS: 202 11:05:49 -523.036078 0.1399 BFGS: 203 11:05:49 -523.046254 0.1351 BFGS: 204 11:05:49 -523.056027 0.1304 BFGS: 205 11:05:49 -523.065400 0.1257 BFGS: 206 11:05:49 -523.074373 0.1211 BFGS: 207 11:05:50 -523.082952 0.1184 BFGS: 208 11:05:50 -523.091142 0.1158 BFGS: 209 11:05:50 -523.098951 0.1133 BFGS: 210 11:05:50 -523.106388 0.1108 BFGS: 211 11:05:50 -523.113465 0.1083 BFGS: 212 11:05:50 -523.120194 0.1058 BFGS: 213 11:05:51 -523.126588 0.1032 BFGS: 214 11:05:51 -523.132660 0.1007 BFGS: 215 11:05:51 -523.138421 0.0982 BFGS: 216 11:05:51 -523.143880 0.0957 BFGS: 217 11:05:51 -523.149045 0.0932 BFGS: 218 11:05:51 -523.153914 0.0907 BFGS: 219 11:05:52 -523.158485 0.0881 BFGS: 220 11:05:52 -523.162747 0.0855 BFGS: 221 11:05:52 -523.166684 0.0829 BFGS: 222 11:05:53 -523.170276 0.0802 BFGS: 223 11:05:53 -523.173502 0.0774 BFGS: 224 11:05:54 -523.176341 0.0746 BFGS: 225 11:05:54 -523.178779 0.0716 BFGS: 226 11:05:55 -523.180806 0.0686 BFGS: 227 11:05:55 -523.182429 0.0690 BFGS: 228 11:05:56 -523.183675 0.0711 BFGS: 229 11:05:56 -523.184602 0.0731 BFGS: 230 11:05:57 -523.185333 0.0747 BFGS: 231 11:05:58 -523.186093 0.0759 BFGS: 232 11:05:58 -523.187176 0.0762 BFGS: 233 11:05:59 -523.188857 0.0750 BFGS: 234 11:06:00 -523.191403 0.0707 BFGS: 235 11:06:01 -523.193552 0.0643 BFGS: 236 11:06:03 -523.195638 0.0673 BFGS: 237 11:06:04 -523.198070 0.0721 BFGS: 238 11:06:05 -523.201070 0.0749 BFGS: 239 11:06:06 -523.204754 0.0701 BFGS: 240 11:06:07 -523.207094 0.0681 BFGS: 241 11:06:08 -523.208819 0.0663 BFGS: 242 11:06:10 -523.210297 0.0634 BFGS: 243 11:06:11 -523.211664 0.0604 BFGS: 244 11:06:12 -523.212908 0.0580 BFGS: 245 11:06:13 -523.214051 0.0561 BFGS: 246 11:06:14 -523.215124 0.0547 BFGS: 247 11:06:14 -523.216147 0.0540 BFGS: 248 11:06:16 -523.217137 0.0540 BFGS: 249 11:06:17 -523.218113 0.0545 BFGS: 250 11:06:18 -523.219095 0.0555 BFGS: 251 11:06:19 -523.220106 0.0565 BFGS: 252 11:06:19 -523.221570 0.0588 BFGS: 253 11:06:20 -523.224019 0.0629 BFGS: 254 11:06:21 -523.228336 0.0690 BFGS: 255 11:06:22 -523.236298 0.0866 BFGS: 256 11:06:23 -523.250830 0.1086 BFGS: 257 11:06:24 -523.273959 0.1306 BFGS: 258 11:06:25 -523.301543 0.1445 BFGS: 259 11:06:26 -523.325369 0.1528 BFGS: 260 11:06:26 -523.340182 0.1530 BFGS: 261 11:06:27 -523.345983 0.1493 BFGS: 262 11:06:29 -523.352647 0.1478 BFGS: 263 11:06:29 -523.370096 0.1533 BFGS: 264 11:06:30 -523.388765 0.1746 BFGS: 265 11:06:31 -523.408293 0.2087 BFGS: 266 11:06:31 -523.433575 0.2577 BFGS: 267 11:06:32 -523.474262 0.3343 BFGS: 268 11:06:33 -523.562376 0.4205 BFGS: 269 11:06:34 -523.659144 0.3700 BFGS: 270 11:06:35 -523.725024 0.3651 BFGS: 271 11:06:35 -523.768921 0.3741 BFGS: 272 11:06:36 -523.808838 0.3821 BFGS: 273 11:06:37 -523.846267 0.3905 BFGS: 274 11:06:38 -523.883859 0.3978 BFGS: 275 11:06:38 -523.921217 0.4045 BFGS: 276 11:06:39 -523.959008 0.4101 BFGS: 277 11:06:40 -523.996973 0.4153 BFGS: 278 11:06:40 -524.035297 0.4198 BFGS: 279 11:06:41 -524.073848 0.4241 BFGS: 280 11:06:41 -524.112726 0.4281 BFGS: 281 11:06:42 -524.151927 0.4317 BFGS: 282 11:06:43 -524.191607 0.4348 BFGS: 283 11:06:44 -524.231886 0.4372 BFGS: 284 11:06:44 -524.272958 0.4386 BFGS: 285 11:06:45 -524.314946 0.4389 BFGS: 286 11:06:45 -524.357957 0.4380 BFGS: 287 11:06:46 -524.401998 0.4358 BFGS: 288 11:06:46 -524.447043 0.4323 BFGS: 289 11:06:47 -524.492985 0.4274 BFGS: 290 11:06:47 -524.539702 0.4212 BFGS: 291 11:06:48 -524.587017 0.4139 BFGS: 292 11:06:48 -524.634752 0.4052 BFGS: 293 11:06:49 -524.682692 0.3955 BFGS: 294 11:06:49 -524.730624 0.3846 BFGS: 295 11:06:50 -524.778306 0.3726 BFGS: 296 11:06:50 -524.825508 0.3594 BFGS: 297 11:06:51 -524.871971 0.3453 BFGS: 298 11:06:51 -524.917455 0.3300 BFGS: 299 11:06:52 -524.961680 0.3136 BFGS: 300 11:06:52 -525.004428 0.2960 BFGS: 301 11:06:53 -525.045374 0.2774 BFGS: 302 11:06:53 -525.084270 0.2576 BFGS: 303 11:06:54 -525.120787 0.2366 BFGS: 304 11:06:54 -525.154642 0.2143 BFGS: 305 11:06:55 -525.185453 0.2171 BFGS: 306 11:06:55 -525.212861 0.2238 BFGS: 307 11:06:56 -525.236379 0.2307 BFGS: 308 11:06:56 -525.255504 0.2381 BFGS: 309 11:06:56 -525.269515 0.2458 BFGS: 310 11:06:56 -525.277265 0.2537 BFGS: 311 11:06:57 -525.279884 0.2539 BFGS: 312 11:06:57 -525.286921 0.2526 BFGS: 313 11:06:57 -525.292353 0.2502 BFGS: 314 11:06:57 -525.295993 0.2480 BFGS: 315 11:06:57 -525.298075 0.2453 BFGS: 316 11:06:58 -525.299182 0.2442 BFGS: 317 11:06:58 -525.300032 0.2424 BFGS: 318 11:06:58 -525.301019 0.2426 BFGS: 319 11:06:59 -525.301901 0.2411 BFGS: 320 11:06:59 -525.302811 0.2413 BFGS: 321 11:07:00 -525.303718 0.2394 BFGS: 322 11:07:01 -525.304568 0.2371 BFGS: 323 11:07:01 -525.305220 0.2331 BFGS: 324 11:07:02 -525.305742 0.2302 BFGS: 325 11:07:02 -525.306338 0.2260 BFGS: 326 11:07:02 -525.307260 0.2212 BFGS: 327 11:07:03 -525.308337 0.2164 BFGS: 328 11:07:03 -525.309190 0.2139 BFGS: 329 11:07:03 -525.309464 0.2146 BFGS: 330 11:07:04 -525.309572 0.2157 BFGS: 331 11:07:04 -525.309640 0.2164 BFGS: 332 11:07:04 -525.309703 0.2166 BFGS: 333 11:07:04 -525.309758 0.2161 BFGS: 334 11:07:04 -525.309804 0.2150 BFGS: 335 11:07:05 -525.309839 0.2139 BFGS: 336 11:07:05 -525.309874 0.2129 BFGS: 337 11:07:05 -525.309908 0.2123 BFGS: 338 11:07:05 -525.309934 0.2124 BFGS: 339 11:07:05 -525.309948 0.2130 BFGS: 340 11:07:06 -525.309955 0.2135 BFGS: 341 11:07:06 -525.309960 0.2139 BFGS: 342 11:07:06 -525.309963 0.2141 BFGS: 343 11:07:06 -525.309966 0.2141 BFGS: 344 11:07:06 -525.309967 0.2141 BFGS: 345 11:07:06 -525.309969 0.2140 BFGS: 346 11:07:07 -525.309970 0.2140 BFGS: 347 11:07:07 -525.309970 0.2140 BFGS: 348 11:07:07 -525.309971 0.2141 BFGS: 349 11:07:07 -525.309971 0.2142 BFGS: 350 11:07:07 -525.309971 0.2143 BFGS: 351 11:07:08 -525.309972 0.2143 BFGS: 352 11:07:08 -525.309972 0.2143 BFGS: 353 11:07:08 -525.309972 0.2143 BFGS: 354 11:07:09 -525.309972 0.2143 BFGS: 355 11:07:09 -525.309972 0.2142 BFGS: 356 11:07:10 -525.309972 0.2142 BFGS: 357 11:07:10 -525.309972 0.2142 BFGS: 358 11:07:11 -525.309972 0.2142 BFGS: 359 11:07:11 -525.309972 0.2142 BFGS: 360 11:07:11 -525.309972 0.2142 BFGS: 361 11:07:12 -525.309972 0.2142 BFGS: 362 11:07:12 -525.309972 0.2142 BFGS: 363 11:07:13 -525.309972 0.2142 BFGS: 364 11:07:13 -525.309972 0.2142 BFGS: 365 11:07:13 -525.309972 0.2142 BFGS: 366 11:07:14 -525.309972 0.2142 BFGS: 367 11:07:14 -525.309972 0.2142 BFGS: 368 11:07:15 -525.309972 0.2143 BFGS: 369 11:07:15 -525.309972 0.2143 BFGS: 370 11:07:15 -525.309973 0.2144 BFGS: 371 11:07:16 -525.309975 0.2145 BFGS: 372 11:07:16 -525.309982 0.2146 BFGS: 373 11:07:17 -525.309998 0.2149 BFGS: 374 11:07:17 -525.310040 0.2152 BFGS: 375 11:07:18 -525.310151 0.2159 BFGS: 376 11:07:18 -525.310440 0.2168 BFGS: 377 11:07:19 -525.311197 0.2183 BFGS: 378 11:07:19 -525.313169 0.2205 BFGS: 379 11:07:19 -525.317513 0.2227 BFGS: 380 11:07:19 -525.323505 0.2238 BFGS: 381 11:07:20 -525.331142 0.2238 BFGS: 382 11:07:20 -525.340195 0.2229 BFGS: 383 11:07:20 -525.350436 0.2214 BFGS: 384 11:07:21 -525.361678 0.2192 BFGS: 385 11:07:21 -525.373772 0.2165 BFGS: 386 11:07:22 -525.386597 0.2133 BFGS: 387 11:07:22 -525.400047 0.2096 BFGS: 388 11:07:22 -525.413810 0.2057 BFGS: 389 11:07:23 -525.427882 0.2014 BFGS: 390 11:07:23 -525.442239 0.1969 BFGS: 391 11:07:24 -525.456831 0.1920 BFGS: 392 11:07:24 -525.471596 0.1867 BFGS: 393 11:07:25 -525.486464 0.1810 BFGS: 394 11:07:25 -525.501362 0.1750 BFGS: 395 11:07:25 -525.516216 0.1687 BFGS: 396 11:07:26 -525.530949 0.1620 BFGS: 397 11:07:26 -525.545484 0.1550 BFGS: 398 11:07:27 -525.559747 0.1476 BFGS: 399 11:07:27 -525.573660 0.1400 BFGS: 400 11:07:28 -525.587147 0.1319 BFGS: 401 11:07:28 -525.600132 0.1236 BFGS: 402 11:07:28 -525.612539 0.1150 BFGS: 403 11:07:29 -525.624292 0.1060 BFGS: 404 11:07:29 -525.635313 0.0968 BFGS: 405 11:07:30 -525.645526 0.0872 BFGS: 406 11:07:30 -525.654852 0.0773 BFGS: 407 11:07:30 -525.663212 0.0672 BFGS: 408 11:07:30 -525.670523 0.0566 BFGS: 409 11:07:30 -525.676703 0.0458 BFGS: 410 11:07:31 -525.681662 0.0347 BFGS: 411 11:07:31 -525.685305 0.0231 BFGS: 412 11:07:31 -525.687522 0.0112 BFGS: 413 11:07:31 -525.688174 0.0006 BFGS: 414 11:07:31 -525.688176 0.0005 BFGS: 415 11:07:32 -525.688178 0.0003 BFGS: 416 11:07:32 -525.688178 0.0002 BFGS: 417 11:07:32 -525.688178 0.0000 BFGS: 418 11:07:32 -525.688178 0.0000 BFGS: 419 11:07:33 -525.688178 0.0000 BFGS: 420 11:07:33 -525.688178 0.0000 BFGS: 421 11:07:33 -525.688178 0.0000 BFGS: 422 11:07:33 -525.688178 0.0000 BFGS: 423 11:07:33 -525.688178 0.0000 BFGS: 424 11:07:33 -525.688178 0.0000 Minimization converged after 424 steps. Maximum force component: 7.20845548001146e-09 eV/Angstrom Maximum stress component: 1.0293151572630421e-10 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 0.00000000e+00 5.41539090e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.44536787e-23 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 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([[12.53694569735741, 3.1255538434068652e-06, 2.4733264176910182e-26], [-3.1255538434068834e-06, 12.536945697357497, -7.990600191867494e-20], [6.01917037905183e-29, -8.969876795030845e-20, 11.552797556994726]]) forces = [[ 6.18118915e-31 9.27178873e-31 2.84798448e-31] [-6.18118992e-31 -6.18119300e-31 7.11996120e-32] [-3.86324312e-31 -6.18119242e-31 -5.69596896e-31] [ 3.09059419e-31 6.18119223e-31 -7.11996120e-31] [ 1.03868716e-09 1.30347565e-09 -7.06233884e-10] [-1.03868716e-09 -1.30347565e-09 -7.06233884e-10] [-1.30347565e-09 1.03868716e-09 -7.06233884e-10] [ 1.30347565e-09 -1.03868716e-09 -7.06233884e-10] [-1.03868716e-09 -1.30347565e-09 7.06233884e-10] [ 1.03868716e-09 1.30347565e-09 7.06233884e-10] [ 1.30347565e-09 -1.03868716e-09 7.06233884e-10] [-1.30347565e-09 1.03868716e-09 7.06233884e-10] [ 1.03868716e-09 1.30347565e-09 -7.06233884e-10] [-1.03868716e-09 -1.30347565e-09 -7.06233884e-10] [-1.30347565e-09 1.03868716e-09 -7.06233884e-10] [ 1.30347565e-09 -1.03868716e-09 -7.06233884e-10] [-1.03868716e-09 -1.30347565e-09 7.06233884e-10] [ 1.03868716e-09 1.30347565e-09 7.06233884e-10] [ 1.30347565e-09 -1.03868716e-09 7.06233884e-10] [-1.30347565e-09 1.03868716e-09 7.06233884e-10] [ 2.67259705e-09 -3.40346670e-09 1.25153149e-09] [-2.67259705e-09 3.40346670e-09 1.25153149e-09] [ 3.40346670e-09 2.67259705e-09 1.25153149e-09] [-3.40346670e-09 -2.67259705e-09 1.25153149e-09] [-2.67259705e-09 3.40346670e-09 -1.25153149e-09] [ 2.67259705e-09 -3.40346670e-09 -1.25153149e-09] [-3.40346670e-09 -2.67259705e-09 -1.25153149e-09] [ 3.40346670e-09 2.67259705e-09 -1.25153149e-09] [ 2.67259705e-09 -3.40346670e-09 1.25153149e-09] [-2.67259705e-09 3.40346670e-09 1.25153149e-09] [ 3.40346670e-09 2.67259705e-09 1.25153149e-09] [-3.40346670e-09 -2.67259705e-09 1.25153149e-09] [-2.67259705e-09 3.40346670e-09 -1.25153149e-09] [ 2.67259705e-09 -3.40346670e-09 -1.25153149e-09] [-3.40346670e-09 -2.67259705e-09 -1.25153149e-09] [ 3.40346670e-09 2.67259705e-09 -1.25153149e-09] [-3.42357640e-10 -7.20845548e-09 1.56847938e-09] [ 3.42357640e-10 7.20845548e-09 1.56847938e-09] [ 7.20845548e-09 -3.42357640e-10 1.56847938e-09] [-7.20845548e-09 3.42357640e-10 1.56847938e-09] [ 3.42357640e-10 7.20845548e-09 -1.56847938e-09] [-3.42357640e-10 -7.20845548e-09 -1.56847938e-09] [-7.20845548e-09 3.42357640e-10 -1.56847938e-09] [ 7.20845548e-09 -3.42357640e-10 -1.56847938e-09] [-3.42357640e-10 -7.20845548e-09 1.56847938e-09] [ 3.42357640e-10 7.20845548e-09 1.56847938e-09] [ 7.20845548e-09 -3.42357640e-10 1.56847938e-09] [-7.20845548e-09 3.42357640e-10 1.56847938e-09] [ 3.42357640e-10 7.20845548e-09 -1.56847938e-09] [-3.42357640e-10 -7.20845548e-09 -1.56847938e-09] [-7.20845548e-09 3.42357640e-10 -1.56847938e-09] [ 7.20845548e-09 -3.42357640e-10 -1.56847938e-09] [-1.14011432e-09 1.04569827e-10 9.23508686e-10] [ 1.14011432e-09 -1.04569827e-10 9.23508686e-10] [-1.04569827e-10 -1.14011432e-09 9.23508686e-10] [ 1.04569827e-10 1.14011432e-09 9.23508686e-10] [ 1.14011432e-09 -1.04569827e-10 -9.23508686e-10] [-1.14011432e-09 1.04569827e-10 -9.23508686e-10] [ 1.04569827e-10 1.14011432e-09 -9.23508686e-10] [-1.04569827e-10 -1.14011432e-09 -9.23508686e-10] [-1.14011432e-09 1.04569827e-10 9.23508686e-10] [ 1.14011432e-09 -1.04569827e-10 9.23508686e-10] [-1.04569827e-10 -1.14011432e-09 9.23508686e-10] [ 1.04569827e-10 1.14011432e-09 9.23508686e-10] [ 1.14011432e-09 -1.04569827e-10 -9.23508686e-10] [-1.14011432e-09 1.04569827e-10 -9.23508686e-10] [ 1.04569827e-10 1.14011432e-09 -9.23508686e-10] [-1.04569827e-10 -1.14011432e-09 -9.23508686e-10] [ 3.16413257e-10 1.46170533e-09 -2.13274761e-09] [-3.16413257e-10 -1.46170533e-09 -2.13274761e-09] [-1.46170533e-09 3.16413257e-10 -2.13274761e-09] [ 1.46170533e-09 -3.16413257e-10 -2.13274761e-09] [-3.16413257e-10 -1.46170533e-09 2.13274761e-09] [ 3.16413257e-10 1.46170533e-09 2.13274761e-09] [ 1.46170533e-09 -3.16413257e-10 2.13274761e-09] [-1.46170533e-09 3.16413257e-10 2.13274761e-09] [ 3.16413257e-10 1.46170533e-09 -2.13274761e-09] [-3.16413257e-10 -1.46170533e-09 -2.13274761e-09] [-1.46170533e-09 3.16413257e-10 -2.13274761e-09] [ 1.46170533e-09 -3.16413257e-10 -2.13274761e-09] [-3.16413257e-10 -1.46170533e-09 2.13274761e-09] [ 3.16413257e-10 1.46170533e-09 2.13274761e-09] [ 1.46170533e-09 -3.16413257e-10 2.13274761e-09] [-1.46170533e-09 3.16413257e-10 2.13274761e-09] [-2.54744502e-09 -3.36163012e-10 -3.47140422e-09] [ 2.54744502e-09 3.36163012e-10 -3.47140422e-09] [ 3.36163012e-10 -2.54744502e-09 -3.47140422e-09] [-3.36163012e-10 2.54744502e-09 -3.47140422e-09] [ 2.54744502e-09 3.36163012e-10 3.47140422e-09] [-2.54744502e-09 -3.36163012e-10 3.47140422e-09] [-3.36163012e-10 2.54744502e-09 3.47140422e-09] [ 3.36163012e-10 -2.54744502e-09 3.47140422e-09] [-2.54744502e-09 -3.36163012e-10 -3.47140422e-09] [ 2.54744502e-09 3.36163012e-10 -3.47140422e-09] [ 3.36163012e-10 -2.54744502e-09 -3.47140422e-09] [-3.36163012e-10 2.54744502e-09 -3.47140422e-09] [ 2.54744502e-09 3.36163012e-10 3.47140422e-09] [-2.54744502e-09 -3.36163012e-10 3.47140422e-09] [-3.36163012e-10 2.54744502e-09 3.47140422e-09] [ 3.36163012e-10 -2.54744502e-09 3.47140422e-09] [-3.17629429e-09 -1.41186361e-09 1.16986423e-09] [ 3.17629429e-09 1.41186361e-09 1.16986423e-09] [ 1.41186361e-09 -3.17629429e-09 1.16986423e-09] [-1.41186361e-09 3.17629429e-09 1.16986423e-09] [ 3.17629429e-09 1.41186361e-09 -1.16986423e-09] [-3.17629429e-09 -1.41186361e-09 -1.16986423e-09] [-1.41186361e-09 3.17629429e-09 -1.16986423e-09] [ 1.41186361e-09 -3.17629429e-09 -1.16986423e-09] [-3.17629429e-09 -1.41186361e-09 1.16986423e-09] [ 3.17629429e-09 1.41186361e-09 1.16986423e-09] [ 1.41186361e-09 -3.17629429e-09 1.16986423e-09] [-1.41186361e-09 3.17629429e-09 1.16986423e-09] [ 3.17629429e-09 1.41186361e-09 -1.16986423e-09] [-3.17629429e-09 -1.41186361e-09 -1.16986423e-09] [-1.41186361e-09 3.17629429e-09 -1.16986423e-09] [ 1.41186361e-09 -3.17629429e-09 -1.16986423e-09]] stress = [ 1.15480440e-11 1.15480440e-11 -1.02931516e-10 -5.40199600e-31 -4.73129080e-40 4.08909831e-32] energy per atom = -4.53179463800682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0