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 13:06:05 -376.160865 0.9402 BFGS: 1 13:06:05 -376.367439 0.9349 BFGS: 2 13:06:05 -376.935832 0.9178 BFGS: 3 13:06:05 -377.303010 0.9029 BFGS: 4 13:06:05 -377.550955 0.8887 BFGS: 5 13:06:05 -377.738993 0.8748 BFGS: 6 13:06:05 -377.903730 0.8609 BFGS: 7 13:06:05 -378.062480 0.8472 BFGS: 8 13:06:05 -378.221702 0.8337 BFGS: 9 13:06:05 -378.382782 0.8206 BFGS: 10 13:06:05 -378.545409 0.8077 BFGS: 11 13:06:05 -378.708235 0.7951 BFGS: 12 13:06:05 -378.870365 0.7825 BFGS: 13 13:06:05 -379.030680 0.7698 BFGS: 14 13:06:05 -379.188229 0.7572 BFGS: 15 13:06:05 -379.342226 0.7445 BFGS: 16 13:06:05 -379.492058 0.7320 BFGS: 17 13:06:05 -379.637280 0.7195 BFGS: 18 13:06:05 -379.777595 0.7073 BFGS: 19 13:06:05 -379.912829 0.6954 BFGS: 20 13:06:05 -380.042809 0.6837 BFGS: 21 13:06:05 -380.167785 0.6723 BFGS: 22 13:06:05 -380.287817 0.6611 BFGS: 23 13:06:05 -380.403167 0.6502 BFGS: 24 13:06:05 -380.514312 0.6395 BFGS: 25 13:06:06 -380.621189 0.6293 BFGS: 26 13:06:06 -380.724825 0.6192 BFGS: 27 13:06:06 -380.825539 0.6092 BFGS: 28 13:06:06 -380.923336 0.5994 BFGS: 29 13:06:06 -381.018901 0.5897 BFGS: 30 13:06:06 -381.112250 0.5800 BFGS: 31 13:06:06 -381.203665 0.5703 BFGS: 32 13:06:06 -381.293504 0.5605 BFGS: 33 13:06:06 -381.381615 0.5507 BFGS: 34 13:06:06 -381.468186 0.5407 BFGS: 35 13:06:06 -381.553471 0.5307 BFGS: 36 13:06:06 -381.637388 0.5207 BFGS: 37 13:06:06 -381.720119 0.5105 BFGS: 38 13:06:06 -381.801456 0.5005 BFGS: 39 13:06:06 -381.881553 0.4905 BFGS: 40 13:06:06 -381.960568 0.4806 BFGS: 41 13:06:06 -382.038218 0.4709 BFGS: 42 13:06:06 -382.114672 0.4615 BFGS: 43 13:06:06 -382.189918 0.4523 BFGS: 44 13:06:06 -382.263815 0.4434 BFGS: 45 13:06:06 -382.336467 0.4348 BFGS: 46 13:06:06 -382.408073 0.4264 BFGS: 47 13:06:07 -382.478329 0.4183 BFGS: 48 13:06:07 -382.547268 0.4104 BFGS: 49 13:06:07 -382.614940 0.4026 BFGS: 50 13:06:07 -382.681379 0.3950 BFGS: 51 13:06:07 -382.746760 0.3874 BFGS: 52 13:06:07 -382.811033 0.3799 BFGS: 53 13:06:07 -382.874113 0.3723 BFGS: 54 13:06:07 -382.936221 0.3648 BFGS: 55 13:06:07 -382.997569 0.3571 BFGS: 56 13:06:07 -383.057859 0.3493 BFGS: 57 13:06:07 -383.117476 0.3415 BFGS: 58 13:06:07 -383.176348 0.3335 BFGS: 59 13:06:07 -383.234743 0.3254 BFGS: 60 13:06:07 -383.292648 0.3171 BFGS: 61 13:06:07 -383.350135 0.3086 BFGS: 62 13:06:07 -383.407278 0.3000 BFGS: 63 13:06:07 -383.464153 0.2913 BFGS: 64 13:06:07 -383.520837 0.2824 BFGS: 65 13:06:07 -383.577291 0.2735 BFGS: 66 13:06:07 -383.633821 0.2643 BFGS: 67 13:06:07 -383.690402 0.2626 BFGS: 68 13:06:07 -383.747116 0.2622 BFGS: 69 13:06:08 -383.804049 0.2619 BFGS: 70 13:06:08 -383.861289 0.2617 BFGS: 71 13:06:08 -383.918926 0.2616 BFGS: 72 13:06:08 -383.977052 0.2618 BFGS: 73 13:06:08 -384.035761 0.2621 BFGS: 74 13:06:08 -384.095148 0.2628 BFGS: 75 13:06:08 -384.155306 0.2637 BFGS: 76 13:06:08 -384.216327 0.2649 BFGS: 77 13:06:08 -384.278301 0.2665 BFGS: 78 13:06:08 -384.341310 0.2684 BFGS: 79 13:06:08 -384.405306 0.2708 BFGS: 80 13:06:08 -384.470618 0.2734 BFGS: 81 13:06:08 -384.537045 0.2762 BFGS: 82 13:06:08 -384.604750 0.2793 BFGS: 83 13:06:08 -384.673819 0.2826 BFGS: 84 13:06:08 -384.744102 0.2860 BFGS: 85 13:06:08 -384.815854 0.2895 BFGS: 86 13:06:08 -384.888865 0.2929 BFGS: 87 13:06:08 -384.963236 0.2963 BFGS: 88 13:06:08 -385.039111 0.2996 BFGS: 89 13:06:08 -385.116031 0.3028 BFGS: 90 13:06:09 -385.194270 0.3057 BFGS: 91 13:06:09 -385.273578 0.3083 BFGS: 92 13:06:09 -385.353781 0.3105 BFGS: 93 13:06:09 -385.434579 0.3121 BFGS: 94 13:06:09 -385.516003 0.3131 BFGS: 95 13:06:09 -385.597887 0.3133 BFGS: 96 13:06:09 -385.680172 0.3122 BFGS: 97 13:06:09 -385.762925 0.3096 BFGS: 98 13:06:09 -385.846420 0.3049 BFGS: 99 13:06:09 -385.931328 0.2972 BFGS: 100 13:06:09 -386.018469 0.2853 BFGS: 101 13:06:09 -386.108515 0.2667 BFGS: 102 13:06:09 -386.198075 0.2383 BFGS: 103 13:06:09 -386.284325 0.2239 BFGS: 104 13:06:09 -386.368111 0.2455 BFGS: 105 13:06:09 -386.468132 0.2558 BFGS: 106 13:06:09 -386.622635 0.2550 BFGS: 107 13:06:09 -386.706079 0.2493 BFGS: 108 13:06:09 -386.770835 0.2435 BFGS: 109 13:06:09 -386.827942 0.2379 BFGS: 110 13:06:10 -386.882889 0.2330 BFGS: 111 13:06:10 -386.938334 0.2284 BFGS: 112 13:06:10 -386.997141 0.2249 BFGS: 113 13:06:10 -387.060448 0.2223 BFGS: 114 13:06:10 -387.130960 0.2212 BFGS: 115 13:06:10 -387.213001 0.2219 BFGS: 116 13:06:10 -387.319594 0.2227 BFGS: 117 13:06:10 -387.464271 0.2204 BFGS: 118 13:06:10 -387.564011 0.2221 BFGS: 119 13:06:10 -387.638827 0.2369 BFGS: 120 13:06:10 -387.707567 0.2445 BFGS: 121 13:06:10 -387.776916 0.2458 BFGS: 122 13:06:10 -387.851134 0.2489 BFGS: 123 13:06:10 -387.934744 0.2550 BFGS: 124 13:06:10 -388.033323 0.2608 BFGS: 125 13:06:10 -388.154127 0.2660 BFGS: 126 13:06:11 -388.288873 0.2660 BFGS: 127 13:06:11 -388.347348 0.2612 BFGS: 128 13:06:11 -388.390303 0.2563 BFGS: 129 13:06:11 -388.428034 0.2514 BFGS: 130 13:06:11 -388.462973 0.2464 BFGS: 131 13:06:11 -388.496047 0.2413 BFGS: 132 13:06:11 -388.527587 0.2360 BFGS: 133 13:06:11 -388.558319 0.2306 BFGS: 134 13:06:11 -388.588387 0.2252 BFGS: 135 13:06:11 -388.617936 0.2197 BFGS: 136 13:06:11 -388.647200 0.2142 BFGS: 137 13:06:11 -388.676004 0.2088 BFGS: 138 13:06:11 -388.704743 0.2034 BFGS: 139 13:06:11 -388.733072 0.1980 BFGS: 140 13:06:11 -388.761038 0.1926 BFGS: 141 13:06:11 -388.788892 0.1874 BFGS: 142 13:06:12 -388.816380 0.1821 BFGS: 143 13:06:12 -388.843647 0.1768 BFGS: 144 13:06:12 -388.870702 0.1725 BFGS: 145 13:06:12 -388.897678 0.1773 BFGS: 146 13:06:12 -388.924319 0.1818 BFGS: 147 13:06:12 -388.950760 0.1860 BFGS: 148 13:06:12 -388.977001 0.1900 BFGS: 149 13:06:12 -389.003047 0.1936 BFGS: 150 13:06:12 -389.028896 0.1969 BFGS: 151 13:06:12 -389.054548 0.1998 BFGS: 152 13:06:12 -389.080134 0.2024 BFGS: 153 13:06:12 -389.105379 0.2046 BFGS: 154 13:06:12 -389.130408 0.2065 BFGS: 155 13:06:12 -389.155221 0.2080 BFGS: 156 13:06:12 -389.179808 0.2090 BFGS: 157 13:06:12 -389.204160 0.2095 BFGS: 158 13:06:12 -389.228269 0.2095 BFGS: 159 13:06:12 -389.252124 0.2090 BFGS: 160 13:06:12 -389.275722 0.2078 BFGS: 161 13:06:12 -389.299051 0.2060 BFGS: 162 13:06:12 -389.322116 0.2034 BFGS: 163 13:06:12 -389.345008 0.2000 BFGS: 164 13:06:12 -389.367572 0.1958 BFGS: 165 13:06:12 -389.389825 0.1963 BFGS: 166 13:06:12 -389.411570 0.1985 BFGS: 167 13:06:12 -389.432986 0.2004 BFGS: 168 13:06:12 -389.454020 0.2020 BFGS: 169 13:06:13 -389.474675 0.2033 BFGS: 170 13:06:13 -389.494837 0.2043 BFGS: 171 13:06:13 -389.514787 0.2048 BFGS: 172 13:06:13 -389.534330 0.2050 BFGS: 173 13:06:13 -389.553849 0.2045 BFGS: 174 13:06:13 -389.573473 0.2034 BFGS: 175 13:06:13 -389.593783 0.2012 BFGS: 176 13:06:13 -389.615405 0.1976 BFGS: 177 13:06:13 -389.641004 0.1910 BFGS: 178 13:06:14 -389.667644 0.1810 BFGS: 179 13:06:14 -389.693436 0.1714 BFGS: 180 13:06:14 -389.719300 0.1621 BFGS: 181 13:06:14 -389.740157 0.1546 BFGS: 182 13:06:15 -389.759001 0.1471 BFGS: 183 13:06:15 -389.776581 0.1384 BFGS: 184 13:06:15 -389.787873 0.1325 BFGS: 185 13:06:15 -389.799204 0.1297 BFGS: 186 13:06:16 -389.809185 0.1292 BFGS: 187 13:06:16 -389.817105 0.1293 BFGS: 188 13:06:16 -389.823890 0.1293 BFGS: 189 13:06:16 -389.829782 0.1288 BFGS: 190 13:06:16 -389.835061 0.1276 BFGS: 191 13:06:17 -389.840513 0.1245 BFGS: 192 13:06:17 -389.845848 0.1202 BFGS: 193 13:06:17 -389.853802 0.1124 BFGS: 194 13:06:17 -389.860056 0.1039 BFGS: 195 13:06:17 -389.863328 0.1006 BFGS: 196 13:06:17 -389.867032 0.0994 BFGS: 197 13:06:18 -389.871064 0.1009 BFGS: 198 13:06:18 -389.875191 0.1041 BFGS: 199 13:06:18 -389.878328 0.1070 BFGS: 200 13:06:18 -389.881570 0.1095 BFGS: 201 13:06:18 -389.885699 0.1109 BFGS: 202 13:06:18 -389.890088 0.1099 BFGS: 203 13:06:18 -389.894057 0.1067 BFGS: 204 13:06:18 -389.897355 0.1024 BFGS: 205 13:06:19 -389.899957 0.0980 BFGS: 206 13:06:19 -389.902554 0.0948 BFGS: 207 13:06:19 -389.906745 0.0918 BFGS: 208 13:06:19 -389.911295 0.0896 BFGS: 209 13:06:19 -389.915845 0.0882 BFGS: 210 13:06:20 -389.920403 0.0870 BFGS: 211 13:06:20 -389.924753 0.0860 BFGS: 212 13:06:20 -389.928851 0.0850 BFGS: 213 13:06:20 -389.932723 0.0840 BFGS: 214 13:06:20 -389.936421 0.0829 BFGS: 215 13:06:20 -389.940004 0.0817 BFGS: 216 13:06:20 -389.943518 0.0803 BFGS: 217 13:06:20 -389.946998 0.0789 BFGS: 218 13:06:20 -389.950466 0.0774 BFGS: 219 13:06:20 -389.953934 0.0758 BFGS: 220 13:06:20 -389.957407 0.0741 BFGS: 221 13:06:20 -389.960889 0.0723 BFGS: 222 13:06:20 -389.964376 0.0704 BFGS: 223 13:06:20 -389.967748 0.0686 BFGS: 224 13:06:21 -389.971233 0.0667 BFGS: 225 13:06:21 -389.974717 0.0647 BFGS: 226 13:06:21 -389.978198 0.0626 BFGS: 227 13:06:21 -389.981668 0.0606 BFGS: 228 13:06:21 -389.985125 0.0585 BFGS: 229 13:06:21 -389.988565 0.0563 BFGS: 230 13:06:21 -389.992109 0.0542 BFGS: 231 13:06:21 -389.995499 0.0520 BFGS: 232 13:06:21 -389.998877 0.0510 BFGS: 233 13:06:22 -390.002229 0.0502 BFGS: 234 13:06:22 -390.005564 0.0493 BFGS: 235 13:06:22 -390.008876 0.0485 BFGS: 236 13:06:22 -390.012052 0.0477 BFGS: 237 13:06:22 -390.015284 0.0471 BFGS: 238 13:06:22 -390.018523 0.0473 BFGS: 239 13:06:23 -390.021762 0.0475 BFGS: 240 13:06:23 -390.024987 0.0477 BFGS: 241 13:06:23 -390.028204 0.0478 BFGS: 242 13:06:23 -390.031409 0.0479 BFGS: 243 13:06:23 -390.034604 0.0480 BFGS: 244 13:06:23 -390.037790 0.0481 BFGS: 245 13:06:23 -390.040969 0.0481 BFGS: 246 13:06:23 -390.044140 0.0481 BFGS: 247 13:06:24 -390.047307 0.0481 BFGS: 248 13:06:24 -390.050468 0.0481 BFGS: 249 13:06:24 -390.053626 0.0480 BFGS: 250 13:06:24 -390.056780 0.0480 BFGS: 251 13:06:24 -390.059932 0.0479 BFGS: 252 13:06:24 -390.063082 0.0478 BFGS: 253 13:06:25 -390.066230 0.0478 BFGS: 254 13:06:25 -390.069377 0.0485 BFGS: 255 13:06:25 -390.072522 0.0491 BFGS: 256 13:06:25 -390.075666 0.0498 BFGS: 257 13:06:25 -390.078809 0.0504 BFGS: 258 13:06:25 -390.081949 0.0510 BFGS: 259 13:06:25 -390.085087 0.0516 BFGS: 260 13:06:25 -390.088223 0.0522 BFGS: 261 13:06:25 -390.091356 0.0528 BFGS: 262 13:06:25 -390.094485 0.0534 BFGS: 263 13:06:25 -390.097489 0.0540 BFGS: 264 13:06:26 -390.100595 0.0545 BFGS: 265 13:06:26 -390.103700 0.0551 BFGS: 266 13:06:26 -390.106805 0.0557 BFGS: 267 13:06:26 -390.109905 0.0562 BFGS: 268 13:06:26 -390.113001 0.0567 BFGS: 269 13:06:26 -390.116090 0.0573 BFGS: 270 13:06:26 -390.119173 0.0578 BFGS: 271 13:06:26 -390.122249 0.0583 BFGS: 272 13:06:26 -390.125317 0.0591 BFGS: 273 13:06:26 -390.128378 0.0598 BFGS: 274 13:06:26 -390.131431 0.0605 BFGS: 275 13:06:26 -390.134476 0.0611 BFGS: 276 13:06:27 -390.137515 0.0618 BFGS: 277 13:06:27 -390.140546 0.0624 BFGS: 278 13:06:27 -390.143571 0.0629 BFGS: 279 13:06:27 -390.146470 0.0635 BFGS: 280 13:06:27 -390.149470 0.0640 BFGS: 281 13:06:27 -390.152476 0.0645 BFGS: 282 13:06:27 -390.155476 0.0650 BFGS: 283 13:06:27 -390.158476 0.0655 BFGS: 284 13:06:27 -390.161474 0.0659 BFGS: 285 13:06:27 -390.164473 0.0664 BFGS: 286 13:06:27 -390.167473 0.0668 BFGS: 287 13:06:27 -390.170476 0.0672 BFGS: 288 13:06:27 -390.173482 0.0676 BFGS: 289 13:06:28 -390.176493 0.0680 BFGS: 290 13:06:28 -390.179510 0.0684 BFGS: 291 13:06:28 -390.182534 0.0687 BFGS: 292 13:06:28 -390.185567 0.0691 BFGS: 293 13:06:28 -390.188609 0.0694 BFGS: 294 13:06:28 -390.191661 0.0697 BFGS: 295 13:06:28 -390.194726 0.0700 BFGS: 296 13:06:28 -390.197804 0.0703 BFGS: 297 13:06:28 -390.200895 0.0706 BFGS: 298 13:06:28 -390.204002 0.0708 BFGS: 299 13:06:28 -390.207124 0.0711 BFGS: 300 13:06:29 -390.210263 0.0713 BFGS: 301 13:06:29 -390.213419 0.0715 BFGS: 302 13:06:29 -390.216593 0.0717 BFGS: 303 13:06:29 -390.219786 0.0718 BFGS: 304 13:06:29 -390.222998 0.0720 BFGS: 305 13:06:29 -390.226230 0.0721 BFGS: 306 13:06:29 -390.229482 0.0722 BFGS: 307 13:06:29 -390.232754 0.0722 BFGS: 308 13:06:30 -390.236047 0.0722 BFGS: 309 13:06:30 -390.239361 0.0722 BFGS: 310 13:06:30 -390.242696 0.0722 BFGS: 311 13:06:30 -390.246052 0.0721 BFGS: 312 13:06:30 -390.249430 0.0720 BFGS: 313 13:06:30 -390.252830 0.0719 BFGS: 314 13:06:30 -390.256131 0.0717 BFGS: 315 13:06:30 -390.259557 0.0715 BFGS: 316 13:06:30 -390.263003 0.0712 BFGS: 317 13:06:30 -390.266478 0.0709 BFGS: 318 13:06:31 -390.269977 0.0705 BFGS: 319 13:06:31 -390.273501 0.0701 BFGS: 320 13:06:31 -390.277048 0.0696 BFGS: 321 13:06:31 -390.280620 0.0690 BFGS: 322 13:06:31 -390.284216 0.0684 BFGS: 323 13:06:31 -390.287836 0.0677 BFGS: 324 13:06:31 -390.291481 0.0669 BFGS: 325 13:06:31 -390.295270 0.0660 BFGS: 326 13:06:31 -390.298961 0.0650 BFGS: 327 13:06:31 -390.302566 0.0639 BFGS: 328 13:06:31 -390.306314 0.0627 BFGS: 329 13:06:32 -390.310203 0.0612 BFGS: 330 13:06:32 -390.313992 0.0611 BFGS: 331 13:06:32 -390.317815 0.0611 BFGS: 332 13:06:32 -390.321690 0.0611 BFGS: 333 13:06:32 -390.325752 0.0609 BFGS: 334 13:06:32 -390.329778 0.0604 BFGS: 335 13:06:32 -390.333880 0.0597 BFGS: 336 13:06:32 -390.337741 0.0585 BFGS: 337 13:06:32 -390.341291 0.0568 BFGS: 338 13:06:32 -390.344670 0.0544 BFGS: 339 13:06:32 -390.348281 0.0508 BFGS: 340 13:06:33 -390.352257 0.0451 BFGS: 341 13:06:33 -390.355404 0.0408 BFGS: 342 13:06:33 -390.357942 0.0395 BFGS: 343 13:06:33 -390.360338 0.0405 BFGS: 344 13:06:33 -390.362673 0.0411 BFGS: 345 13:06:33 -390.364970 0.0415 BFGS: 346 13:06:33 -390.367227 0.0415 BFGS: 347 13:06:33 -390.369567 0.0413 BFGS: 348 13:06:33 -390.371722 0.0409 BFGS: 349 13:06:33 -390.373942 0.0403 BFGS: 350 13:06:33 -390.375995 0.0395 BFGS: 351 13:06:33 -390.377978 0.0384 BFGS: 352 13:06:33 -390.379887 0.0370 BFGS: 353 13:06:33 -390.381715 0.0354 BFGS: 354 13:06:33 -390.383454 0.0335 BFGS: 355 13:06:34 -390.385098 0.0312 BFGS: 356 13:06:34 -390.386635 0.0284 BFGS: 357 13:06:34 -390.388059 0.0251 BFGS: 358 13:06:34 -390.389355 0.0221 BFGS: 359 13:06:34 -390.390512 0.0198 BFGS: 360 13:06:34 -390.391323 0.0158 BFGS: 361 13:06:34 -390.391874 0.0128 BFGS: 362 13:06:34 -390.392525 0.0089 BFGS: 363 13:06:34 -390.392893 0.0058 BFGS: 364 13:06:34 -390.393077 0.0033 BFGS: 365 13:06:34 -390.393105 0.0032 BFGS: 366 13:06:34 -390.393121 0.0030 BFGS: 367 13:06:34 -390.393154 0.0021 BFGS: 368 13:06:34 -390.393184 0.0017 BFGS: 369 13:06:34 -390.393205 0.0019 BFGS: 370 13:06:34 -390.393214 0.0018 BFGS: 371 13:06:34 -390.393220 0.0016 BFGS: 372 13:06:34 -390.393228 0.0015 BFGS: 373 13:06:35 -390.393235 0.0012 BFGS: 374 13:06:35 -390.393239 0.0011 BFGS: 375 13:06:35 -390.393242 0.0011 BFGS: 376 13:06:35 -390.393245 0.0010 BFGS: 377 13:06:35 -390.393249 0.0010 BFGS: 378 13:06:35 -390.393252 0.0010 BFGS: 379 13:06:35 -390.393254 0.0008 BFGS: 380 13:06:35 -390.393255 0.0007 BFGS: 381 13:06:35 -390.393256 0.0005 BFGS: 382 13:06:35 -390.393257 0.0004 BFGS: 383 13:06:35 -390.393258 0.0003 BFGS: 384 13:06:35 -390.393258 0.0003 BFGS: 385 13:06:36 -390.393258 0.0002 BFGS: 386 13:06:36 -390.393258 0.0002 BFGS: 387 13:06:36 -390.393258 0.0002 BFGS: 388 13:06:36 -390.393258 0.0001 BFGS: 389 13:06:36 -390.393258 0.0001 BFGS: 390 13:06:36 -390.393258 0.0001 BFGS: 391 13:06:36 -390.393258 0.0000 BFGS: 392 13:06:36 -390.393258 0.0000 BFGS: 393 13:06:36 -390.393258 0.0000 BFGS: 394 13:06:36 -390.393258 0.0000 BFGS: 395 13:06:36 -390.393258 0.0000 BFGS: 396 13:06:36 -390.393258 0.0000 BFGS: 397 13:06:36 -390.393258 0.0000 BFGS: 398 13:06:37 -390.393258 0.0000 BFGS: 399 13:06:37 -390.393258 0.0000 BFGS: 400 13:06:37 -390.393258 0.0000 BFGS: 401 13:06:37 -390.393258 0.0000 BFGS: 402 13:06:37 -390.393258 0.0000 BFGS: 403 13:06:37 -390.393258 0.0000 BFGS: 404 13:06:37 -390.393258 0.0000 BFGS: 405 13:06:37 -390.393258 0.0000 BFGS: 406 13:06:37 -390.393258 0.0000 BFGS: 407 13:06:37 -390.393258 0.0000 BFGS: 408 13:06:37 -390.393258 0.0000 BFGS: 409 13:06:38 -390.393258 0.0000 BFGS: 410 13:06:38 -390.393258 0.0000 BFGS: 411 13:06:38 -390.393258 0.0000 BFGS: 412 13:06:38 -390.393258 0.0000 BFGS: 413 13:06:38 -390.393258 0.0000 BFGS: 414 13:06:38 -390.393258 0.0000 BFGS: 415 13:06:38 -390.393258 0.0000 BFGS: 416 13:06:39 -390.393258 0.0000 BFGS: 417 13:06:39 -390.393258 0.0000 BFGS: 418 13:06:39 -390.393258 0.0000 BFGS: 419 13:06:39 -390.393258 0.0000 BFGS: 420 13:06:39 -390.393258 0.0000 BFGS: 421 13:06:39 -390.393258 0.0000 BFGS: 422 13:06:39 -390.393258 0.0000 Minimization converged after 422 steps. Maximum force component: 7.966433923572003e-09 eV/Angstrom Maximum stress component: 3.3760312006514714e-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 = [[4.62701877e-32 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.86659632e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00887053e-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([[13.000263628473624, 3.453982025396027e-18, 3.707230066096787e-36], [-3.4539820253960235e-18, 13.000263628473537, -2.7385872642672797e-18], [-2.2892662290876343e-36, -2.0425337447330537e-18, 11.699337852400253]]) forces = [[ 2.23511481e-49 -8.41263259e-31 1.44205473e-31] [-2.11630386e-68 -1.88821291e-50 1.08154104e-31] [-8.51472308e-50 3.20481242e-31 -6.75113884e-50] [-2.82173848e-68 -2.51761722e-50 1.44205473e-31] [-7.96643392e-09 7.30526833e-10 -2.01589858e-09] [ 7.96643392e-09 -7.30526833e-10 -2.01589858e-09] [-7.30526833e-10 -7.96643392e-09 -2.01589858e-09] [ 7.30526833e-10 7.96643392e-09 -2.01589858e-09] [ 7.96643392e-09 -7.30526833e-10 2.01589858e-09] [-7.96643392e-09 7.30526833e-10 2.01589858e-09] [ 7.30526833e-10 7.96643392e-09 2.01589858e-09] [-7.30526833e-10 -7.96643392e-09 2.01589858e-09] [-7.96643392e-09 7.30526833e-10 -2.01589858e-09] [ 7.96643392e-09 -7.30526833e-10 -2.01589858e-09] [-7.30526833e-10 -7.96643392e-09 -2.01589858e-09] [ 7.30526833e-10 7.96643392e-09 -2.01589858e-09] [ 7.96643392e-09 -7.30526833e-10 2.01589858e-09] [-7.96643392e-09 7.30526833e-10 2.01589858e-09] [ 7.30526833e-10 7.96643392e-09 2.01589858e-09] [-7.30526833e-10 -7.96643392e-09 2.01589858e-09] [-1.64035250e-09 -9.42825699e-10 1.85794601e-09] [ 1.64035250e-09 9.42825699e-10 1.85794601e-09] [ 9.42825699e-10 -1.64035250e-09 1.85794601e-09] [-9.42825699e-10 1.64035250e-09 1.85794601e-09] [ 1.64035250e-09 9.42825699e-10 -1.85794601e-09] [-1.64035250e-09 -9.42825699e-10 -1.85794601e-09] [-9.42825699e-10 1.64035250e-09 -1.85794601e-09] [ 9.42825699e-10 -1.64035250e-09 -1.85794601e-09] [-1.64035250e-09 -9.42825699e-10 1.85794601e-09] [ 1.64035250e-09 9.42825699e-10 1.85794601e-09] [ 9.42825699e-10 -1.64035250e-09 1.85794601e-09] [-9.42825699e-10 1.64035250e-09 1.85794601e-09] [ 1.64035250e-09 9.42825699e-10 -1.85794601e-09] [-1.64035250e-09 -9.42825699e-10 -1.85794601e-09] [-9.42825699e-10 1.64035250e-09 -1.85794601e-09] [ 9.42825699e-10 -1.64035250e-09 -1.85794601e-09] [-2.20351533e-09 -3.52963109e-10 -2.16095056e-09] [ 2.20351533e-09 3.52963109e-10 -2.16095056e-09] [ 3.52963109e-10 -2.20351533e-09 -2.16095056e-09] [-3.52963109e-10 2.20351533e-09 -2.16095056e-09] [ 2.20351533e-09 3.52963109e-10 2.16095056e-09] [-2.20351533e-09 -3.52963109e-10 2.16095056e-09] [-3.52963109e-10 2.20351533e-09 2.16095056e-09] [ 3.52963109e-10 -2.20351533e-09 2.16095056e-09] [-2.20351533e-09 -3.52963109e-10 -2.16095056e-09] [ 2.20351533e-09 3.52963109e-10 -2.16095056e-09] [ 3.52963109e-10 -2.20351533e-09 -2.16095056e-09] [-3.52963109e-10 2.20351533e-09 -2.16095056e-09] [ 2.20351533e-09 3.52963109e-10 2.16095056e-09] [-2.20351533e-09 -3.52963109e-10 2.16095056e-09] [-3.52963109e-10 2.20351533e-09 2.16095056e-09] [ 3.52963109e-10 -2.20351533e-09 2.16095056e-09] [-7.24375959e-09 4.25193726e-09 -3.72307360e-09] [ 7.24375959e-09 -4.25193726e-09 -3.72307360e-09] [-4.25193726e-09 -7.24375959e-09 -3.72307360e-09] [ 4.25193726e-09 7.24375959e-09 -3.72307360e-09] [ 7.24375959e-09 -4.25193726e-09 3.72307360e-09] [-7.24375959e-09 4.25193726e-09 3.72307360e-09] [ 4.25193726e-09 7.24375959e-09 3.72307360e-09] [-4.25193726e-09 -7.24375959e-09 3.72307360e-09] [-7.24375959e-09 4.25193726e-09 -3.72307360e-09] [ 7.24375959e-09 -4.25193726e-09 -3.72307360e-09] [-4.25193726e-09 -7.24375959e-09 -3.72307360e-09] [ 4.25193726e-09 7.24375959e-09 -3.72307360e-09] [ 7.24375959e-09 -4.25193726e-09 3.72307360e-09] [-7.24375959e-09 4.25193726e-09 3.72307360e-09] [ 4.25193726e-09 7.24375959e-09 3.72307360e-09] [-4.25193726e-09 -7.24375959e-09 3.72307360e-09] [ 1.11107949e-09 -3.12610450e-10 -2.03195505e-09] [-1.11107949e-09 3.12610450e-10 -2.03195505e-09] [ 3.12610450e-10 1.11107949e-09 -2.03195505e-09] [-3.12610450e-10 -1.11107949e-09 -2.03195505e-09] [-1.11107949e-09 3.12610450e-10 2.03195505e-09] [ 1.11107949e-09 -3.12610450e-10 2.03195505e-09] [-3.12610450e-10 -1.11107949e-09 2.03195505e-09] [ 3.12610450e-10 1.11107949e-09 2.03195505e-09] [ 1.11107949e-09 -3.12610450e-10 -2.03195505e-09] [-1.11107949e-09 3.12610450e-10 -2.03195505e-09] [ 3.12610450e-10 1.11107949e-09 -2.03195505e-09] [-3.12610450e-10 -1.11107949e-09 -2.03195505e-09] [-1.11107949e-09 3.12610450e-10 2.03195505e-09] [ 1.11107949e-09 -3.12610450e-10 2.03195505e-09] [-3.12610450e-10 -1.11107949e-09 2.03195505e-09] [ 3.12610450e-10 1.11107949e-09 2.03195505e-09] [ 2.53851443e-09 -3.54704010e-10 4.13920397e-09] [-2.53851443e-09 3.54704010e-10 4.13920397e-09] [ 3.54704010e-10 2.53851443e-09 4.13920397e-09] [-3.54704010e-10 -2.53851443e-09 4.13920397e-09] [-2.53851443e-09 3.54704010e-10 -4.13920397e-09] [ 2.53851443e-09 -3.54704010e-10 -4.13920397e-09] [-3.54704010e-10 -2.53851443e-09 -4.13920397e-09] [ 3.54704010e-10 2.53851443e-09 -4.13920397e-09] [ 2.53851443e-09 -3.54704010e-10 4.13920397e-09] [-2.53851443e-09 3.54704010e-10 4.13920397e-09] [ 3.54704010e-10 2.53851443e-09 4.13920397e-09] [-3.54704010e-10 -2.53851443e-09 4.13920397e-09] [-2.53851443e-09 3.54704010e-10 -4.13920397e-09] [ 2.53851443e-09 -3.54704010e-10 -4.13920397e-09] [-3.54704010e-10 -2.53851443e-09 -4.13920397e-09] [ 3.54704010e-10 2.53851443e-09 -4.13920397e-09] [ 1.38395358e-10 2.66725607e-09 2.90895422e-09] [-1.38395358e-10 -2.66725607e-09 2.90895422e-09] [-2.66725607e-09 1.38395358e-10 2.90895422e-09] [ 2.66725607e-09 -1.38395358e-10 2.90895422e-09] [-1.38395358e-10 -2.66725607e-09 -2.90895422e-09] [ 1.38395358e-10 2.66725607e-09 -2.90895422e-09] [ 2.66725607e-09 -1.38395358e-10 -2.90895422e-09] [-2.66725607e-09 1.38395358e-10 -2.90895422e-09] [ 1.38395358e-10 2.66725607e-09 2.90895422e-09] [-1.38395358e-10 -2.66725607e-09 2.90895422e-09] [-2.66725607e-09 1.38395358e-10 2.90895422e-09] [ 2.66725607e-09 -1.38395358e-10 2.90895422e-09] [-1.38395358e-10 -2.66725607e-09 -2.90895422e-09] [ 1.38395358e-10 2.66725607e-09 -2.90895422e-09] [ 2.66725607e-09 -1.38395358e-10 -2.90895422e-09] [-2.66725607e-09 1.38395358e-10 -2.90895422e-09]] stress = [-3.37603120e-11 -3.37603120e-11 -3.72417437e-12 -8.02744724e-30 2.02603539e-35 6.69212809e-46] energy per atom = -3.365459123232275 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0