element(s): ['Al', 'Pd'] 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: ['13.056', '0.82190564', '0.55379767', '0.16116529', '0.77421478', '0.24800641', '0.16353389', '0.8238514', '0.21751927', '0.96051632', '0.89986825', '0.21785777', '0.74084987', '0.89505806', '0.093977104', '0.82270595', '0.10084767', '0.093215685', '0.11912843', '0.96991543', '0.60022847', '0.96380826', '0.16804651'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.55379767 0.41116529 0.89921478] [0.24800641 0.41353389 0.9488514 ] [0.21751927 0.21051632 0.02486825] [0.21785777 0.99084987 0.02005806] [0.5939771 0.57270595 0.72584767] [0.09321569 0.36912843 0.09491543] [0.10022847 0.71380826 0.79304651]] spacegroup = 88 cell = [[13.056, 0, 0], [0, 13.056, 0], [0, 0, 10.7308]] ========================================= Step Time Energy fmax BFGS: 0 17:03:42 -376.160865 0.9402 BFGS: 1 17:03:42 -376.367439 0.9349 BFGS: 2 17:03:43 -376.935832 0.9178 BFGS: 3 17:03:43 -377.303010 0.9029 BFGS: 4 17:03:44 -377.550955 0.8887 BFGS: 5 17:03:44 -377.738993 0.8748 BFGS: 6 17:03:45 -377.903730 0.8609 BFGS: 7 17:03:46 -378.062480 0.8472 BFGS: 8 17:03:46 -378.221702 0.8337 BFGS: 9 17:03:47 -378.382782 0.8206 BFGS: 10 17:03:48 -378.545409 0.8077 BFGS: 11 17:03:49 -378.708235 0.7951 BFGS: 12 17:03:49 -378.870365 0.7825 BFGS: 13 17:03:49 -379.030680 0.7698 BFGS: 14 17:03:50 -379.188229 0.7572 BFGS: 15 17:03:50 -379.342226 0.7445 BFGS: 16 17:03:50 -379.492058 0.7320 BFGS: 17 17:03:51 -379.637280 0.7195 BFGS: 18 17:03:51 -379.777595 0.7073 BFGS: 19 17:03:52 -379.912829 0.6954 BFGS: 20 17:03:52 -380.042809 0.6837 BFGS: 21 17:03:53 -380.167785 0.6723 BFGS: 22 17:03:54 -380.287817 0.6611 BFGS: 23 17:03:54 -380.403167 0.6502 BFGS: 24 17:03:55 -380.514312 0.6395 BFGS: 25 17:03:56 -380.621189 0.6293 BFGS: 26 17:03:56 -380.724825 0.6192 BFGS: 27 17:03:56 -380.825539 0.6092 BFGS: 28 17:03:57 -380.923336 0.5994 BFGS: 29 17:03:57 -381.018901 0.5897 BFGS: 30 17:03:58 -381.112250 0.5800 BFGS: 31 17:03:59 -381.203665 0.5703 BFGS: 32 17:03:59 -381.293504 0.5605 BFGS: 33 17:03:59 -381.381615 0.5507 BFGS: 34 17:04:00 -381.468186 0.5407 BFGS: 35 17:04:01 -381.553471 0.5307 BFGS: 36 17:04:01 -381.637388 0.5207 BFGS: 37 17:04:02 -381.720119 0.5105 BFGS: 38 17:04:03 -381.801456 0.5005 BFGS: 39 17:04:03 -381.881553 0.4905 BFGS: 40 17:04:04 -381.960568 0.4806 BFGS: 41 17:04:04 -382.038218 0.4709 BFGS: 42 17:04:05 -382.114672 0.4615 BFGS: 43 17:04:06 -382.189918 0.4523 BFGS: 44 17:04:06 -382.263815 0.4434 BFGS: 45 17:04:07 -382.336467 0.4348 BFGS: 46 17:04:07 -382.408073 0.4264 BFGS: 47 17:04:08 -382.478329 0.4183 BFGS: 48 17:04:08 -382.547268 0.4104 BFGS: 49 17:04:09 -382.614940 0.4026 BFGS: 50 17:04:09 -382.681379 0.3950 BFGS: 51 17:04:10 -382.746760 0.3874 BFGS: 52 17:04:10 -382.811033 0.3799 BFGS: 53 17:04:11 -382.874113 0.3723 BFGS: 54 17:04:12 -382.936221 0.3648 BFGS: 55 17:04:12 -382.997569 0.3571 BFGS: 56 17:04:13 -383.057859 0.3493 BFGS: 57 17:04:13 -383.117476 0.3415 BFGS: 58 17:04:14 -383.176348 0.3335 BFGS: 59 17:04:14 -383.234743 0.3254 BFGS: 60 17:04:15 -383.292648 0.3171 BFGS: 61 17:04:16 -383.350135 0.3086 BFGS: 62 17:04:16 -383.407278 0.3000 BFGS: 63 17:04:16 -383.464153 0.2913 BFGS: 64 17:04:17 -383.520837 0.2824 BFGS: 65 17:04:17 -383.577291 0.2735 BFGS: 66 17:04:18 -383.633821 0.2643 BFGS: 67 17:04:18 -383.690402 0.2626 BFGS: 68 17:04:19 -383.747116 0.2622 BFGS: 69 17:04:19 -383.804049 0.2619 BFGS: 70 17:04:20 -383.861289 0.2617 BFGS: 71 17:04:21 -383.918926 0.2616 BFGS: 72 17:04:22 -383.977052 0.2618 BFGS: 73 17:04:23 -384.035761 0.2621 BFGS: 74 17:04:23 -384.095148 0.2628 BFGS: 75 17:04:24 -384.155306 0.2637 BFGS: 76 17:04:25 -384.216327 0.2649 BFGS: 77 17:04:25 -384.278301 0.2665 BFGS: 78 17:04:26 -384.341310 0.2684 BFGS: 79 17:04:26 -384.405306 0.2708 BFGS: 80 17:04:27 -384.470618 0.2734 BFGS: 81 17:04:27 -384.537045 0.2762 BFGS: 82 17:04:27 -384.604750 0.2793 BFGS: 83 17:04:28 -384.673819 0.2826 BFGS: 84 17:04:29 -384.744102 0.2860 BFGS: 85 17:04:29 -384.815854 0.2895 BFGS: 86 17:04:30 -384.888865 0.2929 BFGS: 87 17:04:30 -384.963236 0.2963 BFGS: 88 17:04:31 -385.039111 0.2996 BFGS: 89 17:04:31 -385.116031 0.3028 BFGS: 90 17:04:31 -385.194270 0.3057 BFGS: 91 17:04:32 -385.273578 0.3083 BFGS: 92 17:04:32 -385.353781 0.3105 BFGS: 93 17:04:33 -385.434579 0.3121 BFGS: 94 17:04:34 -385.516003 0.3131 BFGS: 95 17:04:35 -385.597887 0.3133 BFGS: 96 17:04:35 -385.680172 0.3122 BFGS: 97 17:04:36 -385.762925 0.3096 BFGS: 98 17:04:36 -385.846420 0.3049 BFGS: 99 17:04:36 -385.931328 0.2972 BFGS: 100 17:04:37 -386.018469 0.2853 BFGS: 101 17:04:37 -386.108515 0.2667 BFGS: 102 17:04:38 -386.198075 0.2383 BFGS: 103 17:04:38 -386.284325 0.2239 BFGS: 104 17:04:39 -386.368111 0.2455 BFGS: 105 17:04:39 -386.468132 0.2558 BFGS: 106 17:04:39 -386.622635 0.2550 BFGS: 107 17:04:40 -386.706079 0.2493 BFGS: 108 17:04:40 -386.770835 0.2435 BFGS: 109 17:04:40 -386.827942 0.2379 BFGS: 110 17:04:41 -386.882889 0.2330 BFGS: 111 17:04:41 -386.938334 0.2284 BFGS: 112 17:04:41 -386.997141 0.2249 BFGS: 113 17:04:41 -387.060448 0.2223 BFGS: 114 17:04:42 -387.130960 0.2212 BFGS: 115 17:04:43 -387.213001 0.2219 BFGS: 116 17:04:43 -387.319594 0.2227 BFGS: 117 17:04:44 -387.464271 0.2204 BFGS: 118 17:04:45 -387.564011 0.2221 BFGS: 119 17:04:46 -387.638827 0.2369 BFGS: 120 17:04:46 -387.707567 0.2445 BFGS: 121 17:04:47 -387.776916 0.2458 BFGS: 122 17:04:47 -387.851134 0.2489 BFGS: 123 17:04:48 -387.934744 0.2550 BFGS: 124 17:04:49 -388.033323 0.2608 BFGS: 125 17:04:49 -388.154127 0.2660 BFGS: 126 17:04:50 -388.288873 0.2660 BFGS: 127 17:04:51 -388.347348 0.2612 BFGS: 128 17:04:52 -388.390303 0.2563 BFGS: 129 17:04:53 -388.428034 0.2514 BFGS: 130 17:04:53 -388.462973 0.2464 BFGS: 131 17:04:53 -388.496047 0.2413 BFGS: 132 17:04:55 -388.527587 0.2360 BFGS: 133 17:04:55 -388.558319 0.2306 BFGS: 134 17:04:56 -388.588387 0.2252 BFGS: 135 17:04:57 -388.617936 0.2197 BFGS: 136 17:04:58 -388.647200 0.2142 BFGS: 137 17:04:59 -388.676004 0.2088 BFGS: 138 17:04:59 -388.704743 0.2034 BFGS: 139 17:05:00 -388.733072 0.1980 BFGS: 140 17:05:00 -388.761038 0.1926 BFGS: 141 17:05:01 -388.788892 0.1874 BFGS: 142 17:05:02 -388.816380 0.1821 BFGS: 143 17:05:02 -388.843647 0.1768 BFGS: 144 17:05:03 -388.870702 0.1725 BFGS: 145 17:05:04 -388.897678 0.1773 BFGS: 146 17:05:04 -388.924319 0.1818 BFGS: 147 17:05:05 -388.950760 0.1860 BFGS: 148 17:05:06 -388.977001 0.1900 BFGS: 149 17:05:07 -389.003047 0.1936 BFGS: 150 17:05:08 -389.028896 0.1969 BFGS: 151 17:05:09 -389.054548 0.1998 BFGS: 152 17:05:10 -389.080134 0.2024 BFGS: 153 17:05:11 -389.105379 0.2046 BFGS: 154 17:05:12 -389.130408 0.2065 BFGS: 155 17:05:12 -389.155221 0.2080 BFGS: 156 17:05:13 -389.179808 0.2090 BFGS: 157 17:05:14 -389.204160 0.2095 BFGS: 158 17:05:14 -389.228269 0.2095 BFGS: 159 17:05:15 -389.252124 0.2090 BFGS: 160 17:05:15 -389.275722 0.2078 BFGS: 161 17:05:16 -389.299051 0.2060 BFGS: 162 17:05:16 -389.322116 0.2034 BFGS: 163 17:05:17 -389.345008 0.2000 BFGS: 164 17:05:18 -389.367572 0.1958 BFGS: 165 17:05:18 -389.389825 0.1963 BFGS: 166 17:05:18 -389.411570 0.1985 BFGS: 167 17:05:19 -389.432986 0.2004 BFGS: 168 17:05:20 -389.454020 0.2020 BFGS: 169 17:05:20 -389.474675 0.2033 BFGS: 170 17:05:21 -389.494837 0.2043 BFGS: 171 17:05:23 -389.514787 0.2048 BFGS: 172 17:05:24 -389.534330 0.2050 BFGS: 173 17:05:25 -389.553849 0.2045 BFGS: 174 17:05:25 -389.573473 0.2034 BFGS: 175 17:05:26 -389.593783 0.2012 BFGS: 176 17:05:28 -389.615405 0.1976 BFGS: 177 17:05:28 -389.641004 0.1910 BFGS: 178 17:05:29 -389.667644 0.1810 BFGS: 179 17:05:30 -389.693436 0.1714 BFGS: 180 17:05:30 -389.719300 0.1621 BFGS: 181 17:05:31 -389.740157 0.1546 BFGS: 182 17:05:32 -389.759001 0.1471 BFGS: 183 17:05:33 -389.776581 0.1384 BFGS: 184 17:05:34 -389.787873 0.1325 BFGS: 185 17:05:35 -389.799204 0.1297 BFGS: 186 17:05:35 -389.809185 0.1292 BFGS: 187 17:05:36 -389.817105 0.1293 BFGS: 188 17:05:36 -389.823890 0.1293 BFGS: 189 17:05:37 -389.829782 0.1288 BFGS: 190 17:05:37 -389.835061 0.1276 BFGS: 191 17:05:38 -389.840513 0.1245 BFGS: 192 17:05:39 -389.845848 0.1202 BFGS: 193 17:05:40 -389.853802 0.1124 BFGS: 194 17:05:40 -389.860056 0.1039 BFGS: 195 17:05:40 -389.863328 0.1006 BFGS: 196 17:05:42 -389.867032 0.0994 BFGS: 197 17:05:43 -389.871064 0.1009 BFGS: 198 17:05:43 -389.875191 0.1041 BFGS: 199 17:05:44 -389.878328 0.1070 BFGS: 200 17:05:44 -389.881570 0.1095 BFGS: 201 17:05:45 -389.885699 0.1109 BFGS: 202 17:05:45 -389.890088 0.1099 BFGS: 203 17:05:46 -389.894057 0.1067 BFGS: 204 17:05:46 -389.897355 0.1024 BFGS: 205 17:05:46 -389.899957 0.0980 BFGS: 206 17:05:47 -389.902554 0.0948 BFGS: 207 17:05:48 -389.906745 0.0918 BFGS: 208 17:05:48 -389.911295 0.0896 BFGS: 209 17:05:49 -389.915845 0.0882 BFGS: 210 17:05:49 -389.920403 0.0870 BFGS: 211 17:05:50 -389.924753 0.0860 BFGS: 212 17:05:50 -389.928851 0.0850 BFGS: 213 17:05:51 -389.932723 0.0840 BFGS: 214 17:05:52 -389.936421 0.0829 BFGS: 215 17:05:52 -389.940004 0.0817 BFGS: 216 17:05:53 -389.943518 0.0803 BFGS: 217 17:05:54 -389.946998 0.0789 BFGS: 218 17:05:55 -389.950466 0.0774 BFGS: 219 17:05:55 -389.953934 0.0758 BFGS: 220 17:05:56 -389.957407 0.0741 BFGS: 221 17:05:57 -389.960889 0.0723 BFGS: 222 17:05:59 -389.964376 0.0704 BFGS: 223 17:05:59 -389.967748 0.0686 BFGS: 224 17:06:00 -389.971233 0.0667 BFGS: 225 17:06:00 -389.974717 0.0647 BFGS: 226 17:06:01 -389.978198 0.0626 BFGS: 227 17:06:01 -389.981668 0.0606 BFGS: 228 17:06:02 -389.985125 0.0585 BFGS: 229 17:06:02 -389.988565 0.0563 BFGS: 230 17:06:03 -389.992109 0.0542 BFGS: 231 17:06:03 -389.995499 0.0520 BFGS: 232 17:06:04 -389.998877 0.0510 BFGS: 233 17:06:04 -390.002229 0.0502 BFGS: 234 17:06:05 -390.005564 0.0493 BFGS: 235 17:06:05 -390.008876 0.0485 BFGS: 236 17:06:06 -390.012052 0.0477 BFGS: 237 17:06:07 -390.015284 0.0471 BFGS: 238 17:06:07 -390.018523 0.0473 BFGS: 239 17:06:08 -390.021762 0.0475 BFGS: 240 17:06:08 -390.024987 0.0477 BFGS: 241 17:06:09 -390.028204 0.0478 BFGS: 242 17:06:09 -390.031409 0.0479 BFGS: 243 17:06:10 -390.034604 0.0480 BFGS: 244 17:06:10 -390.037790 0.0481 BFGS: 245 17:06:11 -390.040969 0.0481 BFGS: 246 17:06:11 -390.044140 0.0481 BFGS: 247 17:06:12 -390.047307 0.0481 BFGS: 248 17:06:12 -390.050468 0.0481 BFGS: 249 17:06:13 -390.053626 0.0480 BFGS: 250 17:06:14 -390.056780 0.0480 BFGS: 251 17:06:14 -390.059932 0.0479 BFGS: 252 17:06:15 -390.063082 0.0478 BFGS: 253 17:06:16 -390.066230 0.0478 BFGS: 254 17:06:16 -390.069377 0.0485 BFGS: 255 17:06:16 -390.072522 0.0491 BFGS: 256 17:06:17 -390.075666 0.0498 BFGS: 257 17:06:17 -390.078809 0.0504 BFGS: 258 17:06:18 -390.081949 0.0510 BFGS: 259 17:06:19 -390.085087 0.0516 BFGS: 260 17:06:20 -390.088223 0.0522 BFGS: 261 17:06:21 -390.091356 0.0528 BFGS: 262 17:06:21 -390.094485 0.0534 BFGS: 263 17:06:22 -390.097489 0.0540 BFGS: 264 17:06:23 -390.100595 0.0545 BFGS: 265 17:06:23 -390.103700 0.0551 BFGS: 266 17:06:24 -390.106805 0.0557 BFGS: 267 17:06:24 -390.109905 0.0562 BFGS: 268 17:06:25 -390.113001 0.0567 BFGS: 269 17:06:25 -390.116090 0.0573 BFGS: 270 17:06:26 -390.119173 0.0578 BFGS: 271 17:06:27 -390.122249 0.0583 BFGS: 272 17:06:27 -390.125317 0.0591 BFGS: 273 17:06:28 -390.128378 0.0598 BFGS: 274 17:06:28 -390.131431 0.0605 BFGS: 275 17:06:29 -390.134476 0.0611 BFGS: 276 17:06:29 -390.137515 0.0618 BFGS: 277 17:06:30 -390.140546 0.0624 BFGS: 278 17:06:31 -390.143571 0.0629 BFGS: 279 17:06:32 -390.146470 0.0635 BFGS: 280 17:06:33 -390.149470 0.0640 BFGS: 281 17:06:33 -390.152476 0.0645 BFGS: 282 17:06:33 -390.155476 0.0650 BFGS: 283 17:06:34 -390.158476 0.0655 BFGS: 284 17:06:34 -390.161474 0.0659 BFGS: 285 17:06:34 -390.164473 0.0664 BFGS: 286 17:06:34 -390.167473 0.0668 BFGS: 287 17:06:35 -390.170476 0.0672 BFGS: 288 17:06:35 -390.173482 0.0676 BFGS: 289 17:06:35 -390.176493 0.0680 BFGS: 290 17:06:35 -390.179510 0.0684 BFGS: 291 17:06:36 -390.182534 0.0687 BFGS: 292 17:06:36 -390.185567 0.0691 BFGS: 293 17:06:36 -390.188609 0.0694 BFGS: 294 17:06:37 -390.191661 0.0697 BFGS: 295 17:06:37 -390.194726 0.0700 BFGS: 296 17:06:37 -390.197804 0.0703 BFGS: 297 17:06:37 -390.200895 0.0706 BFGS: 298 17:06:37 -390.204002 0.0708 BFGS: 299 17:06:38 -390.207124 0.0711 BFGS: 300 17:06:38 -390.210263 0.0713 BFGS: 301 17:06:39 -390.213419 0.0715 BFGS: 302 17:06:39 -390.216593 0.0717 BFGS: 303 17:06:40 -390.219786 0.0718 BFGS: 304 17:06:40 -390.222998 0.0720 BFGS: 305 17:06:41 -390.226230 0.0721 BFGS: 306 17:06:41 -390.229482 0.0722 BFGS: 307 17:06:43 -390.232754 0.0722 BFGS: 308 17:06:44 -390.236047 0.0722 BFGS: 309 17:06:45 -390.239361 0.0722 BFGS: 310 17:06:46 -390.242696 0.0722 BFGS: 311 17:06:47 -390.246052 0.0721 BFGS: 312 17:06:49 -390.249430 0.0720 BFGS: 313 17:06:49 -390.252830 0.0719 BFGS: 314 17:06:50 -390.256131 0.0717 BFGS: 315 17:06:51 -390.259557 0.0715 BFGS: 316 17:06:51 -390.263003 0.0712 BFGS: 317 17:06:51 -390.266478 0.0709 BFGS: 318 17:06:52 -390.269977 0.0705 BFGS: 319 17:06:52 -390.273501 0.0701 BFGS: 320 17:06:53 -390.277048 0.0696 BFGS: 321 17:06:53 -390.280620 0.0690 BFGS: 322 17:06:54 -390.284216 0.0684 BFGS: 323 17:06:54 -390.287836 0.0677 BFGS: 324 17:06:55 -390.291481 0.0669 BFGS: 325 17:06:55 -390.295270 0.0660 BFGS: 326 17:06:56 -390.298961 0.0650 BFGS: 327 17:06:57 -390.302566 0.0639 BFGS: 328 17:06:57 -390.306314 0.0627 BFGS: 329 17:06:58 -390.310203 0.0612 BFGS: 330 17:06:59 -390.313992 0.0611 BFGS: 331 17:06:59 -390.317815 0.0611 BFGS: 332 17:07:00 -390.321690 0.0611 BFGS: 333 17:07:00 -390.325752 0.0609 BFGS: 334 17:07:01 -390.329778 0.0604 BFGS: 335 17:07:02 -390.333880 0.0597 BFGS: 336 17:07:03 -390.337741 0.0585 BFGS: 337 17:07:04 -390.341291 0.0568 BFGS: 338 17:07:04 -390.344670 0.0544 BFGS: 339 17:07:04 -390.348281 0.0508 BFGS: 340 17:07:05 -390.352257 0.0451 BFGS: 341 17:07:06 -390.355404 0.0408 BFGS: 342 17:07:07 -390.357942 0.0395 BFGS: 343 17:07:08 -390.360338 0.0405 BFGS: 344 17:07:09 -390.362673 0.0411 BFGS: 345 17:07:10 -390.364970 0.0415 BFGS: 346 17:07:10 -390.367227 0.0415 BFGS: 347 17:07:12 -390.369567 0.0413 BFGS: 348 17:07:13 -390.371722 0.0409 BFGS: 349 17:07:14 -390.373942 0.0403 BFGS: 350 17:07:15 -390.375995 0.0395 BFGS: 351 17:07:16 -390.377978 0.0384 BFGS: 352 17:07:16 -390.379887 0.0370 BFGS: 353 17:07:17 -390.381715 0.0354 BFGS: 354 17:07:19 -390.383454 0.0335 BFGS: 355 17:07:20 -390.385098 0.0312 BFGS: 356 17:07:22 -390.386635 0.0284 BFGS: 357 17:07:22 -390.388059 0.0251 BFGS: 358 17:07:23 -390.389355 0.0221 BFGS: 359 17:07:24 -390.390512 0.0198 BFGS: 360 17:07:24 -390.391323 0.0158 BFGS: 361 17:07:25 -390.391874 0.0128 BFGS: 362 17:07:25 -390.392525 0.0089 BFGS: 363 17:07:26 -390.392893 0.0058 BFGS: 364 17:07:27 -390.393077 0.0033 BFGS: 365 17:07:28 -390.393105 0.0032 BFGS: 366 17:07:28 -390.393121 0.0030 BFGS: 367 17:07:30 -390.393154 0.0021 BFGS: 368 17:07:30 -390.393184 0.0017 BFGS: 369 17:07:31 -390.393205 0.0019 BFGS: 370 17:07:31 -390.393214 0.0018 BFGS: 371 17:07:32 -390.393220 0.0016 BFGS: 372 17:07:33 -390.393228 0.0015 BFGS: 373 17:07:33 -390.393235 0.0012 BFGS: 374 17:07:33 -390.393239 0.0011 BFGS: 375 17:07:34 -390.393242 0.0011 BFGS: 376 17:07:35 -390.393245 0.0010 BFGS: 377 17:07:36 -390.393249 0.0010 BFGS: 378 17:07:36 -390.393252 0.0010 BFGS: 379 17:07:37 -390.393254 0.0008 BFGS: 380 17:07:37 -390.393255 0.0007 BFGS: 381 17:07:38 -390.393256 0.0005 BFGS: 382 17:07:39 -390.393257 0.0004 BFGS: 383 17:07:39 -390.393258 0.0003 BFGS: 384 17:07:40 -390.393258 0.0003 BFGS: 385 17:07:41 -390.393258 0.0002 BFGS: 386 17:07:41 -390.393258 0.0002 BFGS: 387 17:07:42 -390.393258 0.0002 BFGS: 388 17:07:43 -390.393258 0.0001 BFGS: 389 17:07:43 -390.393258 0.0001 BFGS: 390 17:07:44 -390.393258 0.0001 BFGS: 391 17:07:46 -390.393258 0.0000 BFGS: 392 17:07:47 -390.393258 0.0000 BFGS: 393 17:07:48 -390.393258 0.0000 BFGS: 394 17:07:49 -390.393258 0.0000 BFGS: 395 17:07:50 -390.393258 0.0000 BFGS: 396 17:07:51 -390.393258 0.0000 BFGS: 397 17:07:51 -390.393258 0.0000 BFGS: 398 17:07:52 -390.393258 0.0000 BFGS: 399 17:07:52 -390.393258 0.0000 BFGS: 400 17:07:52 -390.393258 0.0000 BFGS: 401 17:07:54 -390.393258 0.0000 BFGS: 402 17:07:54 -390.393258 0.0000 BFGS: 403 17:07:55 -390.393258 0.0000 BFGS: 404 17:07:55 -390.393258 0.0000 BFGS: 405 17:07:56 -390.393258 0.0000 BFGS: 406 17:07:57 -390.393258 0.0000 BFGS: 407 17:07:57 -390.393258 0.0000 BFGS: 408 17:07:58 -390.393258 0.0000 BFGS: 409 17:07:59 -390.393258 0.0000 BFGS: 410 17:07:59 -390.393258 0.0000 BFGS: 411 17:08:00 -390.393258 0.0000 BFGS: 412 17:08:01 -390.393258 0.0000 BFGS: 413 17:08:02 -390.393258 0.0000 BFGS: 414 17:08:02 -390.393258 0.0000 BFGS: 415 17:08:03 -390.393258 0.0000 BFGS: 416 17:08:04 -390.393258 0.0000 BFGS: 417 17:08:05 -390.393258 0.0000 BFGS: 418 17:08:06 -390.393258 0.0000 BFGS: 419 17:08:08 -390.393258 0.0000 BFGS: 420 17:08:08 -390.393258 0.0000 BFGS: 421 17:08:09 -390.393258 0.0000 BFGS: 422 17:08:09 -390.393258 0.0000 Minimization converged after 422 steps. Maximum force component: 7.96644203789013e-09 eV/Angstrom Maximum stress component: 3.376066296794231e-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', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[1.68432365e-32 9.79050316e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 8.73169300e-32 7.50000000e-01] [5.81382071e-01 4.25394133e-01 9.09329934e-01] [9.18617929e-01 7.46058671e-02 4.09329934e-01] [5.74605867e-01 8.13820710e-02 1.59329934e-01] [9.25394133e-01 4.18617929e-01 6.59329934e-01] [4.18617929e-01 7.46058671e-02 3.40670066e-01] [8.13820710e-02 4.25394133e-01 8.40670066e-01] [4.25394133e-01 4.18617929e-01 9.06700660e-02] [7.46058671e-02 8.13820710e-02 5.90670066e-01] [8.13820710e-02 9.25394133e-01 4.09329934e-01] [4.18617929e-01 5.74605867e-01 9.09329934e-01] [7.46058671e-02 5.81382071e-01 6.59329934e-01] [4.25394133e-01 9.18617929e-01 1.59329934e-01] [9.18617929e-01 5.74605867e-01 8.40670066e-01] [5.81382071e-01 9.25394133e-01 3.40670066e-01] [9.25394133e-01 9.18617929e-01 5.90670066e-01] [5.74605867e-01 5.81382071e-01 9.06700660e-02] [2.86599309e-01 4.04294777e-01 9.02165129e-01] [2.13400691e-01 9.57052228e-02 4.02165129e-01] [5.95705223e-01 7.86599309e-01 1.52165129e-01] [9.04294777e-01 7.13400691e-01 6.52165129e-01] [7.13400691e-01 9.57052228e-02 3.47834871e-01] [7.86599309e-01 4.04294777e-01 8.47834871e-01] [4.04294777e-01 7.13400691e-01 9.78348713e-02] [9.57052228e-02 7.86599309e-01 5.97834871e-01] [7.86599309e-01 9.04294777e-01 4.02165129e-01] [7.13400691e-01 5.95705223e-01 9.02165129e-01] [9.57052228e-02 2.86599309e-01 6.52165129e-01] [4.04294777e-01 2.13400691e-01 1.52165129e-01] [2.13400691e-01 5.95705223e-01 8.47834871e-01] [2.86599309e-01 9.04294777e-01 3.47834871e-01] [9.04294777e-01 2.13400691e-01 5.97834871e-01] [5.95705223e-01 2.86599309e-01 9.78348713e-02] [2.43777298e-01 2.07111608e-01 9.90666495e-01] [2.56222702e-01 2.92888392e-01 4.90666495e-01] [7.92888392e-01 7.43777298e-01 2.40666495e-01] [7.07111608e-01 7.56222702e-01 7.40666495e-01] [7.56222702e-01 2.92888392e-01 2.59333505e-01] [7.43777298e-01 2.07111608e-01 7.59333505e-01] [2.07111608e-01 7.56222702e-01 9.33350465e-03] [2.92888392e-01 7.43777298e-01 5.09333505e-01] [7.43777298e-01 7.07111608e-01 4.90666495e-01] [7.56222702e-01 7.92888392e-01 9.90666495e-01] [2.92888392e-01 2.43777298e-01 7.40666495e-01] [2.07111608e-01 2.56222702e-01 2.40666495e-01] [2.56222702e-01 7.92888392e-01 7.59333505e-01] [2.43777298e-01 7.07111608e-01 2.59333505e-01] [7.07111608e-01 2.56222702e-01 5.09333505e-01] [7.92888392e-01 2.43777298e-01 9.33350465e-03] [2.01026336e-01 9.68461618e-01 9.66247718e-01] [2.98973664e-01 5.31538382e-01 4.66247718e-01] [3.15383816e-02 7.01026336e-01 2.16247718e-01] [4.68461618e-01 7.98973664e-01 7.16247718e-01] [7.98973664e-01 5.31538382e-01 2.83752282e-01] [7.01026336e-01 9.68461618e-01 7.83752282e-01] [9.68461618e-01 7.98973664e-01 3.37522824e-02] [5.31538382e-01 7.01026336e-01 5.33752282e-01] [7.01026336e-01 4.68461618e-01 4.66247718e-01] [7.98973664e-01 3.15383816e-02 9.66247718e-01] [5.31538382e-01 2.01026336e-01 7.16247718e-01] [9.68461618e-01 2.98973664e-01 2.16247718e-01] [2.98973664e-01 3.15383816e-02 7.83752282e-01] [2.01026336e-01 4.68461618e-01 2.83752282e-01] [4.68461618e-01 2.98973664e-01 5.33752282e-01] [3.15383816e-02 2.01026336e-01 3.37522824e-02] [5.63897715e-01 5.89389310e-01 7.31255639e-01] [9.36102285e-01 9.10610690e-01 2.31255639e-01] [4.10610690e-01 6.38977150e-02 9.81255639e-01] [8.93893099e-02 4.36102285e-01 4.81255639e-01] [4.36102285e-01 9.10610690e-01 5.18744361e-01] [6.38977150e-02 5.89389310e-01 1.87443605e-02] [5.89389310e-01 4.36102285e-01 2.68744361e-01] [9.10610690e-01 6.38977150e-02 7.68744361e-01] [6.38977150e-02 8.93893099e-02 2.31255639e-01] [4.36102285e-01 4.10610690e-01 7.31255639e-01] [9.10610690e-01 5.63897715e-01 4.81255639e-01] [5.89389310e-01 9.36102285e-01 9.81255639e-01] [9.36102285e-01 4.10610690e-01 1.87443605e-02] [5.63897715e-01 8.93893099e-02 5.18744361e-01] [8.93893099e-02 9.36102285e-01 7.68744361e-01] [4.10610690e-01 5.63897715e-01 2.68744361e-01] [1.39780205e-01 3.89214416e-01 7.47187401e-02] [3.60219795e-01 1.10785584e-01 5.74718740e-01] [6.10785584e-01 6.39780205e-01 3.24718740e-01] [8.89214416e-01 8.60219795e-01 8.24718740e-01] [8.60219795e-01 1.10785584e-01 1.75281260e-01] [6.39780205e-01 3.89214416e-01 6.75281260e-01] [3.89214416e-01 8.60219795e-01 9.25281260e-01] [1.10785584e-01 6.39780205e-01 4.25281260e-01] [6.39780205e-01 8.89214416e-01 5.74718740e-01] [8.60219795e-01 6.10785584e-01 7.47187401e-02] [1.10785584e-01 1.39780205e-01 8.24718740e-01] [3.89214416e-01 3.60219795e-01 3.24718740e-01] [3.60219795e-01 6.10785584e-01 6.75281260e-01] [1.39780205e-01 8.89214416e-01 1.75281260e-01] [8.89214416e-01 3.60219795e-01 4.25281260e-01] [6.10785584e-01 1.39780205e-01 9.25281260e-01] [5.47407467e-02 7.37127232e-01 8.32563796e-01] [4.45259253e-01 7.62872768e-01 3.32563796e-01] [2.62872768e-01 5.54740747e-01 8.25637959e-02] [2.37127232e-01 9.45259253e-01 5.82563796e-01] [9.45259253e-01 7.62872768e-01 4.17436204e-01] [5.54740747e-01 7.37127232e-01 9.17436204e-01] [7.37127232e-01 9.45259253e-01 1.67436204e-01] [7.62872768e-01 5.54740747e-01 6.67436204e-01] [5.54740747e-01 2.37127232e-01 3.32563796e-01] [9.45259253e-01 2.62872768e-01 8.32563796e-01] [7.62872768e-01 5.47407467e-02 5.82563796e-01] [7.37127232e-01 4.45259253e-01 8.25637959e-02] [4.45259253e-01 2.62872768e-01 9.17436204e-01] [5.47407467e-02 2.37127232e-01 4.17436204e-01] [2.37127232e-01 4.45259253e-01 6.67436204e-01] [2.62872768e-01 5.47407467e-02 1.67436204e-01]] cellpar = Cell([[13.000263628473542, -1.1368861561228516e-18, 1.993890557827464e-36], [1.1368861561228564e-18, 13.00026362847361, 3.603204951106633e-18], [-1.7510484873686902e-36, 2.6790090732488046e-18, 11.699337852400253]]) forces = [[-3.20481242e-31 -6.40962483e-31 -1.77651720e-49] [-2.80264076e-50 -3.20481242e-31 -8.88258600e-50] [ 6.40962483e-31 3.20481242e-31 8.88258600e-50] [ 5.60528151e-50 6.40962483e-31 1.77651720e-49] [-7.96644204e-09 7.30531812e-10 -2.01590574e-09] [ 7.96644204e-09 -7.30531812e-10 -2.01590574e-09] [-7.30531812e-10 -7.96644204e-09 -2.01590574e-09] [ 7.30531812e-10 7.96644204e-09 -2.01590574e-09] [ 7.96644204e-09 -7.30531812e-10 2.01590574e-09] [-7.96644204e-09 7.30531812e-10 2.01590574e-09] [ 7.30531812e-10 7.96644204e-09 2.01590574e-09] [-7.30531812e-10 -7.96644204e-09 2.01590574e-09] [-7.96644204e-09 7.30531812e-10 -2.01590574e-09] [ 7.96644204e-09 -7.30531812e-10 -2.01590574e-09] [-7.30531812e-10 -7.96644204e-09 -2.01590574e-09] [ 7.30531812e-10 7.96644204e-09 -2.01590574e-09] [ 7.96644204e-09 -7.30531812e-10 2.01590574e-09] [-7.96644204e-09 7.30531812e-10 2.01590574e-09] [ 7.30531812e-10 7.96644204e-09 2.01590574e-09] [-7.30531812e-10 -7.96644204e-09 2.01590574e-09] [-1.64035394e-09 -9.42834775e-10 1.85794528e-09] [ 1.64035394e-09 9.42834775e-10 1.85794528e-09] [ 9.42834775e-10 -1.64035394e-09 1.85794528e-09] [-9.42834775e-10 1.64035394e-09 1.85794528e-09] [ 1.64035394e-09 9.42834775e-10 -1.85794528e-09] [-1.64035394e-09 -9.42834775e-10 -1.85794528e-09] [-9.42834775e-10 1.64035394e-09 -1.85794528e-09] [ 9.42834775e-10 -1.64035394e-09 -1.85794528e-09] [-1.64035394e-09 -9.42834775e-10 1.85794528e-09] [ 1.64035394e-09 9.42834775e-10 1.85794528e-09] [ 9.42834775e-10 -1.64035394e-09 1.85794528e-09] [-9.42834775e-10 1.64035394e-09 1.85794528e-09] [ 1.64035394e-09 9.42834775e-10 -1.85794528e-09] [-1.64035394e-09 -9.42834775e-10 -1.85794528e-09] [-9.42834775e-10 1.64035394e-09 -1.85794528e-09] [ 9.42834775e-10 -1.64035394e-09 -1.85794528e-09] [-2.20351319e-09 -3.52963082e-10 -2.16095091e-09] [ 2.20351319e-09 3.52963082e-10 -2.16095091e-09] [ 3.52963082e-10 -2.20351319e-09 -2.16095091e-09] [-3.52963082e-10 2.20351319e-09 -2.16095091e-09] [ 2.20351319e-09 3.52963082e-10 2.16095091e-09] [-2.20351319e-09 -3.52963082e-10 2.16095091e-09] [-3.52963082e-10 2.20351319e-09 2.16095091e-09] [ 3.52963082e-10 -2.20351319e-09 2.16095091e-09] [-2.20351319e-09 -3.52963082e-10 -2.16095091e-09] [ 2.20351319e-09 3.52963082e-10 -2.16095091e-09] [ 3.52963082e-10 -2.20351319e-09 -2.16095091e-09] [-3.52963082e-10 2.20351319e-09 -2.16095091e-09] [ 2.20351319e-09 3.52963082e-10 2.16095091e-09] [-2.20351319e-09 -3.52963082e-10 2.16095091e-09] [-3.52963082e-10 2.20351319e-09 2.16095091e-09] [ 3.52963082e-10 -2.20351319e-09 2.16095091e-09] [-7.24376243e-09 4.25194373e-09 -3.72308275e-09] [ 7.24376243e-09 -4.25194373e-09 -3.72308275e-09] [-4.25194373e-09 -7.24376243e-09 -3.72308275e-09] [ 4.25194373e-09 7.24376243e-09 -3.72308275e-09] [ 7.24376243e-09 -4.25194373e-09 3.72308275e-09] [-7.24376243e-09 4.25194373e-09 3.72308275e-09] [ 4.25194373e-09 7.24376243e-09 3.72308275e-09] [-4.25194373e-09 -7.24376243e-09 3.72308275e-09] [-7.24376243e-09 4.25194373e-09 -3.72308275e-09] [ 7.24376243e-09 -4.25194373e-09 -3.72308275e-09] [-4.25194373e-09 -7.24376243e-09 -3.72308275e-09] [ 4.25194373e-09 7.24376243e-09 -3.72308275e-09] [ 7.24376243e-09 -4.25194373e-09 3.72308275e-09] [-7.24376243e-09 4.25194373e-09 3.72308275e-09] [ 4.25194373e-09 7.24376243e-09 3.72308275e-09] [-4.25194373e-09 -7.24376243e-09 3.72308275e-09] [ 1.11107717e-09 -3.12609625e-10 -2.03195454e-09] [-1.11107717e-09 3.12609625e-10 -2.03195454e-09] [ 3.12609625e-10 1.11107717e-09 -2.03195454e-09] [-3.12609625e-10 -1.11107717e-09 -2.03195454e-09] [-1.11107717e-09 3.12609625e-10 2.03195454e-09] [ 1.11107717e-09 -3.12609625e-10 2.03195454e-09] [-3.12609625e-10 -1.11107717e-09 2.03195454e-09] [ 3.12609625e-10 1.11107717e-09 2.03195454e-09] [ 1.11107717e-09 -3.12609625e-10 -2.03195454e-09] [-1.11107717e-09 3.12609625e-10 -2.03195454e-09] [ 3.12609625e-10 1.11107717e-09 -2.03195454e-09] [-3.12609625e-10 -1.11107717e-09 -2.03195454e-09] [-1.11107717e-09 3.12609625e-10 2.03195454e-09] [ 1.11107717e-09 -3.12609625e-10 2.03195454e-09] [-3.12609625e-10 -1.11107717e-09 2.03195454e-09] [ 3.12609625e-10 1.11107717e-09 2.03195454e-09] [ 2.53851362e-09 -3.54709872e-10 4.13920603e-09] [-2.53851362e-09 3.54709872e-10 4.13920603e-09] [ 3.54709872e-10 2.53851362e-09 4.13920603e-09] [-3.54709872e-10 -2.53851362e-09 4.13920603e-09] [-2.53851362e-09 3.54709872e-10 -4.13920603e-09] [ 2.53851362e-09 -3.54709872e-10 -4.13920603e-09] [-3.54709872e-10 -2.53851362e-09 -4.13920603e-09] [ 3.54709872e-10 2.53851362e-09 -4.13920603e-09] [ 2.53851362e-09 -3.54709872e-10 4.13920603e-09] [-2.53851362e-09 3.54709872e-10 4.13920603e-09] [ 3.54709872e-10 2.53851362e-09 4.13920603e-09] [-3.54709872e-10 -2.53851362e-09 4.13920603e-09] [-2.53851362e-09 3.54709872e-10 -4.13920603e-09] [ 2.53851362e-09 -3.54709872e-10 -4.13920603e-09] [-3.54709872e-10 -2.53851362e-09 -4.13920603e-09] [ 3.54709872e-10 2.53851362e-09 -4.13920603e-09] [ 1.38403245e-10 2.66726095e-09 2.90896279e-09] [-1.38403245e-10 -2.66726095e-09 2.90896279e-09] [-2.66726095e-09 1.38403245e-10 2.90896279e-09] [ 2.66726095e-09 -1.38403245e-10 2.90896279e-09] [-1.38403245e-10 -2.66726095e-09 -2.90896279e-09] [ 1.38403245e-10 2.66726095e-09 -2.90896279e-09] [ 2.66726095e-09 -1.38403245e-10 -2.90896279e-09] [-2.66726095e-09 1.38403245e-10 -2.90896279e-09] [ 1.38403245e-10 2.66726095e-09 2.90896279e-09] [-1.38403245e-10 -2.66726095e-09 2.90896279e-09] [-2.66726095e-09 1.38403245e-10 2.90896279e-09] [ 2.66726095e-09 -1.38403245e-10 2.90896279e-09] [-1.38403245e-10 -2.66726095e-09 -2.90896279e-09] [ 1.38403245e-10 2.66726095e-09 -2.90896279e-09] [ 2.66726095e-09 -1.38403245e-10 -2.90896279e-09] [-2.66726095e-09 1.38403245e-10 -2.90896279e-09]] stress = [-3.37606630e-11 -3.37606630e-11 -3.72443849e-12 8.73875471e-30 -4.59941648e-48 -9.33525339e-33] energy per atom = -3.3654591232322737 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0