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 13:31:11 -376.160865 0.940154 BFGS: 1 13:31:11 -376.367439 0.934870 BFGS: 2 13:31:11 -376.935832 0.917798 BFGS: 3 13:31:11 -377.303010 0.902880 BFGS: 4 13:31:12 -377.550955 0.888726 BFGS: 5 13:31:12 -377.738993 0.874789 BFGS: 6 13:31:12 -377.903730 0.860910 BFGS: 7 13:31:12 -378.062480 0.847200 BFGS: 8 13:31:13 -378.221702 0.833732 BFGS: 9 13:31:13 -378.382782 0.820602 BFGS: 10 13:31:13 -378.545409 0.807739 BFGS: 11 13:31:13 -378.708235 0.795096 BFGS: 12 13:31:14 -378.870365 0.782462 BFGS: 13 13:31:14 -379.030680 0.769829 BFGS: 14 13:31:14 -379.188229 0.757172 BFGS: 15 13:31:14 -379.342226 0.744523 BFGS: 16 13:31:14 -379.492058 0.731952 BFGS: 17 13:31:15 -379.637280 0.719534 BFGS: 18 13:31:15 -379.777595 0.707332 BFGS: 19 13:31:15 -379.912829 0.695376 BFGS: 20 13:31:15 -380.042809 0.683740 BFGS: 21 13:31:15 -380.167785 0.672293 BFGS: 22 13:31:16 -380.287817 0.661114 BFGS: 23 13:31:16 -380.403167 0.650215 BFGS: 24 13:31:16 -380.514312 0.639539 BFGS: 25 13:31:16 -380.621189 0.629280 BFGS: 26 13:31:16 -380.724825 0.619160 BFGS: 27 13:31:17 -380.825539 0.609214 BFGS: 28 13:31:17 -380.923336 0.599448 BFGS: 29 13:31:17 -381.018901 0.589717 BFGS: 30 13:31:17 -381.112250 0.580045 BFGS: 31 13:31:17 -381.203665 0.570314 BFGS: 32 13:31:18 -381.293504 0.560504 BFGS: 33 13:31:18 -381.381615 0.550670 BFGS: 34 13:31:18 -381.468186 0.540726 BFGS: 35 13:31:18 -381.553471 0.530711 BFGS: 36 13:31:18 -381.637388 0.520656 BFGS: 37 13:31:18 -381.720119 0.510533 BFGS: 38 13:31:19 -381.801456 0.500490 BFGS: 39 13:31:19 -381.881553 0.490523 BFGS: 40 13:31:19 -381.960568 0.480603 BFGS: 41 13:31:19 -382.038218 0.470928 BFGS: 42 13:31:20 -382.114672 0.461474 BFGS: 43 13:31:20 -382.189918 0.452277 BFGS: 44 13:31:20 -382.263815 0.443413 BFGS: 45 13:31:20 -382.336467 0.434835 BFGS: 46 13:31:20 -382.408073 0.426429 BFGS: 47 13:31:21 -382.478329 0.418267 BFGS: 48 13:31:21 -382.547268 0.410353 BFGS: 49 13:31:21 -382.614940 0.402614 BFGS: 50 13:31:21 -382.681379 0.395002 BFGS: 51 13:31:21 -382.746760 0.387398 BFGS: 52 13:31:22 -382.811033 0.379854 BFGS: 53 13:31:22 -382.874113 0.372329 BFGS: 54 13:31:22 -382.936221 0.364755 BFGS: 55 13:31:22 -382.997569 0.357085 BFGS: 56 13:31:23 -383.057859 0.349349 BFGS: 57 13:31:23 -383.117476 0.341467 BFGS: 58 13:31:23 -383.176348 0.333515 BFGS: 59 13:31:23 -383.234743 0.325352 BFGS: 60 13:31:23 -383.292648 0.317050 BFGS: 61 13:31:24 -383.350135 0.308607 BFGS: 62 13:31:24 -383.407278 0.300021 BFGS: 63 13:31:24 -383.464153 0.291293 BFGS: 64 13:31:24 -383.520837 0.282423 BFGS: 65 13:31:25 -383.577291 0.273459 BFGS: 66 13:31:25 -383.633821 0.264301 BFGS: 67 13:31:25 -383.690402 0.262596 BFGS: 68 13:31:25 -383.747116 0.262185 BFGS: 69 13:31:25 -383.804049 0.261863 BFGS: 70 13:31:26 -383.861289 0.261662 BFGS: 71 13:31:26 -383.918926 0.261614 BFGS: 72 13:31:26 -383.977052 0.261756 BFGS: 73 13:31:26 -384.035761 0.262124 BFGS: 74 13:31:26 -384.095148 0.262754 BFGS: 75 13:31:27 -384.155306 0.263676 BFGS: 76 13:31:27 -384.216327 0.264918 BFGS: 77 13:31:27 -384.278301 0.266498 BFGS: 78 13:31:27 -384.341310 0.268424 BFGS: 79 13:31:28 -384.405306 0.270837 BFGS: 80 13:31:28 -384.470618 0.273391 BFGS: 81 13:31:28 -384.537045 0.276208 BFGS: 82 13:31:28 -384.604750 0.279307 BFGS: 83 13:31:28 -384.673819 0.282586 BFGS: 84 13:31:29 -384.744102 0.285989 BFGS: 85 13:31:29 -384.815854 0.289451 BFGS: 86 13:31:29 -384.888865 0.292911 BFGS: 87 13:31:29 -384.963236 0.296315 BFGS: 88 13:31:29 -385.039111 0.299619 BFGS: 89 13:31:30 -385.116031 0.302759 BFGS: 90 13:31:30 -385.194270 0.305669 BFGS: 91 13:31:30 -385.273578 0.308286 BFGS: 92 13:31:30 -385.353781 0.310508 BFGS: 93 13:31:30 -385.434579 0.312129 BFGS: 94 13:31:31 -385.516003 0.313137 BFGS: 95 13:31:31 -385.597887 0.313303 BFGS: 96 13:31:31 -385.680172 0.312227 BFGS: 97 13:31:31 -385.762925 0.309591 BFGS: 98 13:31:31 -385.846420 0.304870 BFGS: 99 13:31:32 -385.931328 0.297225 BFGS: 100 13:31:32 -386.018469 0.285283 BFGS: 101 13:31:32 -386.108515 0.266698 BFGS: 102 13:31:32 -386.198075 0.238302 BFGS: 103 13:31:32 -386.284325 0.223871 BFGS: 104 13:31:32 -386.368111 0.245516 BFGS: 105 13:31:33 -386.468132 0.255788 BFGS: 106 13:31:33 -386.622635 0.254967 BFGS: 107 13:31:33 -386.706079 0.249332 BFGS: 108 13:31:33 -386.770835 0.243458 BFGS: 109 13:31:33 -386.827942 0.237936 BFGS: 110 13:31:34 -386.882889 0.232954 BFGS: 111 13:31:34 -386.938334 0.228412 BFGS: 112 13:31:34 -386.997141 0.224856 BFGS: 113 13:31:34 -387.060448 0.222256 BFGS: 114 13:31:34 -387.130960 0.221194 BFGS: 115 13:31:35 -387.213001 0.221937 BFGS: 116 13:31:35 -387.319594 0.222749 BFGS: 117 13:31:35 -387.464271 0.220440 BFGS: 118 13:31:35 -387.564011 0.222095 BFGS: 119 13:31:36 -387.638827 0.236914 BFGS: 120 13:31:36 -387.707567 0.244461 BFGS: 121 13:31:36 -387.776916 0.245774 BFGS: 122 13:31:36 -387.851134 0.248889 BFGS: 123 13:31:36 -387.934744 0.255034 BFGS: 124 13:31:37 -388.033323 0.260798 BFGS: 125 13:31:37 -388.154127 0.266026 BFGS: 126 13:31:37 -388.288873 0.266021 BFGS: 127 13:31:37 -388.347348 0.261152 BFGS: 128 13:31:37 -388.390303 0.256327 BFGS: 129 13:31:37 -388.428034 0.251412 BFGS: 130 13:31:38 -388.462973 0.246417 BFGS: 131 13:31:38 -388.496047 0.241278 BFGS: 132 13:31:38 -388.527587 0.235979 BFGS: 133 13:31:38 -388.558319 0.230602 BFGS: 134 13:31:38 -388.588387 0.225165 BFGS: 135 13:31:39 -388.617936 0.219690 BFGS: 136 13:31:39 -388.647200 0.214244 BFGS: 137 13:31:39 -388.676004 0.208790 BFGS: 138 13:31:39 -388.704743 0.203433 BFGS: 139 13:31:39 -388.733072 0.198029 BFGS: 140 13:31:40 -388.761038 0.192633 BFGS: 141 13:31:40 -388.788892 0.187360 BFGS: 142 13:31:40 -388.816380 0.182073 BFGS: 143 13:31:40 -388.843647 0.176848 BFGS: 144 13:31:40 -388.870702 0.172460 BFGS: 145 13:31:41 -388.897678 0.177284 BFGS: 146 13:31:41 -388.924319 0.181808 BFGS: 147 13:31:41 -388.950760 0.186041 BFGS: 148 13:31:41 -388.977001 0.189967 BFGS: 149 13:31:41 -389.003047 0.193578 BFGS: 150 13:31:42 -389.028896 0.196864 BFGS: 151 13:31:42 -389.054548 0.199815 BFGS: 152 13:31:42 -389.080134 0.202373 BFGS: 153 13:31:42 -389.105379 0.204635 BFGS: 154 13:31:43 -389.130408 0.206506 BFGS: 155 13:31:43 -389.155221 0.207965 BFGS: 156 13:31:43 -389.179808 0.208979 BFGS: 157 13:31:43 -389.204160 0.209513 BFGS: 158 13:31:44 -389.228269 0.209522 BFGS: 159 13:31:44 -389.252124 0.208957 BFGS: 160 13:31:44 -389.275722 0.207768 BFGS: 161 13:31:44 -389.299051 0.205964 BFGS: 162 13:31:45 -389.322116 0.203391 BFGS: 163 13:31:45 -389.345008 0.199952 BFGS: 164 13:31:45 -389.367572 0.195780 BFGS: 165 13:31:45 -389.389825 0.196342 BFGS: 166 13:31:46 -389.411570 0.198471 BFGS: 167 13:31:46 -389.432986 0.200352 BFGS: 168 13:31:46 -389.454020 0.201960 BFGS: 169 13:31:47 -389.474675 0.203263 BFGS: 170 13:31:47 -389.494837 0.204288 BFGS: 171 13:31:47 -389.514787 0.204845 BFGS: 172 13:31:47 -389.534330 0.204970 BFGS: 173 13:31:48 -389.553849 0.204517 BFGS: 174 13:31:48 -389.573473 0.203362 BFGS: 175 13:31:48 -389.593783 0.201234 BFGS: 176 13:31:48 -389.615405 0.197644 BFGS: 177 13:31:49 -389.641004 0.190985 BFGS: 178 13:31:49 -389.667644 0.181044 BFGS: 179 13:31:49 -389.693436 0.171354 BFGS: 180 13:31:49 -389.719300 0.162150 BFGS: 181 13:31:50 -389.740157 0.154577 BFGS: 182 13:31:50 -389.759001 0.147086 BFGS: 183 13:31:50 -389.776581 0.138407 BFGS: 184 13:31:50 -389.787873 0.132481 BFGS: 185 13:31:51 -389.799204 0.129743 BFGS: 186 13:31:51 -389.809185 0.129234 BFGS: 187 13:31:51 -389.817105 0.129317 BFGS: 188 13:31:51 -389.823890 0.129302 BFGS: 189 13:31:52 -389.829782 0.128847 BFGS: 190 13:31:52 -389.835061 0.127560 BFGS: 191 13:31:52 -389.840513 0.124515 BFGS: 192 13:31:52 -389.845848 0.120234 BFGS: 193 13:31:52 -389.853802 0.112398 BFGS: 194 13:31:53 -389.860056 0.103911 BFGS: 195 13:31:53 -389.863328 0.100583 BFGS: 196 13:31:53 -389.867032 0.099430 BFGS: 197 13:31:53 -389.871064 0.100906 BFGS: 198 13:31:54 -389.875191 0.104081 BFGS: 199 13:31:54 -389.878328 0.106997 BFGS: 200 13:31:54 -389.881570 0.109453 BFGS: 201 13:31:54 -389.885699 0.110912 BFGS: 202 13:31:54 -389.890088 0.109857 BFGS: 203 13:31:55 -389.894057 0.106704 BFGS: 204 13:31:55 -389.897355 0.102386 BFGS: 205 13:31:55 -389.899957 0.097972 BFGS: 206 13:31:55 -389.902554 0.094848 BFGS: 207 13:31:56 -389.906745 0.091768 BFGS: 208 13:31:56 -389.911295 0.089618 BFGS: 209 13:31:56 -389.915845 0.088192 BFGS: 210 13:31:56 -389.920403 0.087023 BFGS: 211 13:31:56 -389.924753 0.086009 BFGS: 212 13:31:57 -389.928851 0.085032 BFGS: 213 13:31:57 -389.932723 0.084006 BFGS: 214 13:31:57 -389.936421 0.082893 BFGS: 215 13:31:57 -389.940004 0.081671 BFGS: 216 13:31:58 -389.943518 0.080341 BFGS: 217 13:31:58 -389.946998 0.078905 BFGS: 218 13:31:58 -389.950466 0.077373 BFGS: 219 13:31:58 -389.953934 0.075753 BFGS: 220 13:31:58 -389.957407 0.074053 BFGS: 221 13:31:59 -389.960889 0.072282 BFGS: 222 13:31:59 -389.964376 0.070446 BFGS: 223 13:31:59 -389.967748 0.068622 BFGS: 224 13:31:59 -389.971233 0.066672 BFGS: 225 13:32:00 -389.974717 0.064683 BFGS: 226 13:32:00 -389.978198 0.062643 BFGS: 227 13:32:00 -389.981668 0.060573 BFGS: 228 13:32:00 -389.985125 0.058468 BFGS: 229 13:32:01 -389.988565 0.056339 BFGS: 230 13:32:01 -389.992109 0.054185 BFGS: 231 13:32:01 -389.995499 0.052032 BFGS: 232 13:32:01 -389.998877 0.051015 BFGS: 233 13:32:02 -390.002229 0.050180 BFGS: 234 13:32:02 -390.005564 0.049333 BFGS: 235 13:32:02 -390.008876 0.048501 BFGS: 236 13:32:02 -390.012052 0.047681 BFGS: 237 13:32:02 -390.015284 0.047133 BFGS: 238 13:32:03 -390.018523 0.047327 BFGS: 239 13:32:03 -390.021762 0.047524 BFGS: 240 13:32:03 -390.024987 0.047675 BFGS: 241 13:32:03 -390.028204 0.047812 BFGS: 242 13:32:04 -390.031409 0.047914 BFGS: 243 13:32:04 -390.034604 0.047999 BFGS: 244 13:32:04 -390.037790 0.048057 BFGS: 245 13:32:04 -390.040969 0.048095 BFGS: 246 13:32:05 -390.044140 0.048111 BFGS: 247 13:32:05 -390.047307 0.048109 BFGS: 248 13:32:05 -390.050468 0.048086 BFGS: 249 13:32:05 -390.053626 0.048047 BFGS: 250 13:32:06 -390.056780 0.047989 BFGS: 251 13:32:06 -390.059932 0.047916 BFGS: 252 13:32:06 -390.063082 0.047827 BFGS: 253 13:32:06 -390.066230 0.047846 BFGS: 254 13:32:07 -390.069377 0.048498 BFGS: 255 13:32:07 -390.072522 0.049141 BFGS: 256 13:32:07 -390.075666 0.049776 BFGS: 257 13:32:07 -390.078809 0.050402 BFGS: 258 13:32:08 -390.081949 0.051019 BFGS: 259 13:32:08 -390.085087 0.051628 BFGS: 260 13:32:08 -390.088223 0.052229 BFGS: 261 13:32:09 -390.091356 0.052822 BFGS: 262 13:32:09 -390.094485 0.053407 BFGS: 263 13:32:09 -390.097489 0.053953 BFGS: 264 13:32:09 -390.100595 0.054531 BFGS: 265 13:32:09 -390.103700 0.055093 BFGS: 266 13:32:10 -390.106805 0.055651 BFGS: 267 13:32:10 -390.109905 0.056201 BFGS: 268 13:32:10 -390.113001 0.056744 BFGS: 269 13:32:10 -390.116090 0.057280 BFGS: 270 13:32:10 -390.119173 0.057810 BFGS: 271 13:32:11 -390.122249 0.058334 BFGS: 272 13:32:11 -390.125317 0.059066 BFGS: 273 13:32:11 -390.128378 0.059786 BFGS: 274 13:32:11 -390.131431 0.060474 BFGS: 275 13:32:12 -390.134476 0.061132 BFGS: 276 13:32:12 -390.137515 0.061761 BFGS: 277 13:32:12 -390.140546 0.062363 BFGS: 278 13:32:12 -390.143571 0.062941 BFGS: 279 13:32:12 -390.146470 0.063494 BFGS: 280 13:32:13 -390.149470 0.063986 BFGS: 281 13:32:13 -390.152476 0.064507 BFGS: 282 13:32:13 -390.155476 0.064991 BFGS: 283 13:32:13 -390.158476 0.065469 BFGS: 284 13:32:14 -390.161474 0.065926 BFGS: 285 13:32:14 -390.164473 0.066370 BFGS: 286 13:32:14 -390.167473 0.066798 BFGS: 287 13:32:14 -390.170476 0.067213 BFGS: 288 13:32:14 -390.173482 0.067613 BFGS: 289 13:32:15 -390.176493 0.067999 BFGS: 290 13:32:15 -390.179510 0.068371 BFGS: 291 13:32:15 -390.182534 0.068730 BFGS: 292 13:32:15 -390.185567 0.069075 BFGS: 293 13:32:16 -390.188609 0.069406 BFGS: 294 13:32:16 -390.191661 0.069723 BFGS: 295 13:32:16 -390.194726 0.070025 BFGS: 296 13:32:16 -390.197804 0.070312 BFGS: 297 13:32:17 -390.200895 0.070583 BFGS: 298 13:32:17 -390.204002 0.070837 BFGS: 299 13:32:17 -390.207124 0.071074 BFGS: 300 13:32:17 -390.210263 0.071293 BFGS: 301 13:32:17 -390.213419 0.071492 BFGS: 302 13:32:18 -390.216593 0.071670 BFGS: 303 13:32:18 -390.219786 0.071827 BFGS: 304 13:32:18 -390.222998 0.071961 BFGS: 305 13:32:18 -390.226230 0.072071 BFGS: 306 13:32:19 -390.229482 0.072154 BFGS: 307 13:32:19 -390.232754 0.072211 BFGS: 308 13:32:19 -390.236047 0.072239 BFGS: 309 13:32:19 -390.239361 0.072236 BFGS: 310 13:32:19 -390.242696 0.072201 BFGS: 311 13:32:20 -390.246052 0.072132 BFGS: 312 13:32:20 -390.249430 0.072027 BFGS: 313 13:32:20 -390.252830 0.071884 BFGS: 314 13:32:20 -390.256131 0.071701 BFGS: 315 13:32:20 -390.259557 0.071480 BFGS: 316 13:32:21 -390.263003 0.071194 BFGS: 317 13:32:21 -390.266478 0.070873 BFGS: 318 13:32:21 -390.269977 0.070494 BFGS: 319 13:32:21 -390.273501 0.070066 BFGS: 320 13:32:22 -390.277048 0.069576 BFGS: 321 13:32:22 -390.280620 0.069023 BFGS: 322 13:32:22 -390.284216 0.068400 BFGS: 323 13:32:22 -390.287836 0.067700 BFGS: 324 13:32:23 -390.291481 0.066916 BFGS: 325 13:32:23 -390.295270 0.066039 BFGS: 326 13:32:23 -390.298961 0.065042 BFGS: 327 13:32:23 -390.302566 0.063932 BFGS: 328 13:32:24 -390.306314 0.062651 BFGS: 329 13:32:24 -390.310203 0.061185 BFGS: 330 13:32:24 -390.313992 0.061099 BFGS: 331 13:32:25 -390.317815 0.061142 BFGS: 332 13:32:25 -390.321690 0.061069 BFGS: 333 13:32:25 -390.325752 0.060858 BFGS: 334 13:32:25 -390.329778 0.060422 BFGS: 335 13:32:26 -390.333880 0.059658 BFGS: 336 13:32:26 -390.337741 0.058505 BFGS: 337 13:32:26 -390.341291 0.056827 BFGS: 338 13:32:26 -390.344670 0.054415 BFGS: 339 13:32:27 -390.348281 0.050808 BFGS: 340 13:32:27 -390.352257 0.045112 BFGS: 341 13:32:27 -390.355404 0.040760 BFGS: 342 13:32:27 -390.357942 0.039520 BFGS: 343 13:32:28 -390.360338 0.040513 BFGS: 344 13:32:28 -390.362673 0.041130 BFGS: 345 13:32:28 -390.364970 0.041451 BFGS: 346 13:32:29 -390.367227 0.041520 BFGS: 347 13:32:29 -390.369567 0.041349 BFGS: 348 13:32:29 -390.371722 0.040938 BFGS: 349 13:32:29 -390.373942 0.040321 BFGS: 350 13:32:30 -390.375995 0.039466 BFGS: 351 13:32:30 -390.377978 0.038375 BFGS: 352 13:32:30 -390.379887 0.037032 BFGS: 353 13:32:31 -390.381715 0.035407 BFGS: 354 13:32:31 -390.383454 0.033472 BFGS: 355 13:32:31 -390.385098 0.031168 BFGS: 356 13:32:31 -390.386635 0.028421 BFGS: 357 13:32:32 -390.388059 0.025081 BFGS: 358 13:32:32 -390.389355 0.022055 BFGS: 359 13:32:32 -390.390512 0.019822 BFGS: 360 13:32:33 -390.391323 0.015839 BFGS: 361 13:32:33 -390.391874 0.012803 BFGS: 362 13:32:33 -390.392525 0.008930 BFGS: 363 13:32:33 -390.392893 0.005766 BFGS: 364 13:32:34 -390.393077 0.003264 BFGS: 365 13:32:34 -390.393105 0.003162 BFGS: 366 13:32:34 -390.393121 0.002954 BFGS: 367 13:32:35 -390.393154 0.002126 BFGS: 368 13:32:35 -390.393184 0.001738 BFGS: 369 13:32:35 -390.393205 0.001925 BFGS: 370 13:32:35 -390.393214 0.001753 BFGS: 371 13:32:36 -390.393220 0.001629 BFGS: 372 13:32:36 -390.393228 0.001451 BFGS: 373 13:32:36 -390.393235 0.001164 BFGS: 374 13:32:37 -390.393239 0.001098 BFGS: 375 13:32:37 -390.393242 0.001130 BFGS: 376 13:32:37 -390.393245 0.001003 BFGS: 377 13:32:38 -390.393249 0.000990 BFGS: 378 13:32:38 -390.393252 0.001032 BFGS: 379 13:32:38 -390.393254 0.000839 BFGS: 380 13:32:39 -390.393255 0.000663 BFGS: 381 13:32:39 -390.393256 0.000506 BFGS: 382 13:32:39 -390.393257 0.000420 BFGS: 383 13:32:39 -390.393258 0.000307 BFGS: 384 13:32:40 -390.393258 0.000257 BFGS: 385 13:32:40 -390.393258 0.000237 BFGS: 386 13:32:40 -390.393258 0.000211 BFGS: 387 13:32:41 -390.393258 0.000166 BFGS: 388 13:32:41 -390.393258 0.000099 BFGS: 389 13:32:41 -390.393258 0.000071 BFGS: 390 13:32:42 -390.393258 0.000055 BFGS: 391 13:32:42 -390.393258 0.000046 BFGS: 392 13:32:43 -390.393258 0.000033 BFGS: 393 13:32:43 -390.393258 0.000022 BFGS: 394 13:32:43 -390.393258 0.000015 BFGS: 395 13:32:44 -390.393258 0.000012 BFGS: 396 13:32:44 -390.393258 0.000009 BFGS: 397 13:32:44 -390.393258 0.000007 BFGS: 398 13:32:45 -390.393258 0.000006 BFGS: 399 13:32:45 -390.393258 0.000005 BFGS: 400 13:32:45 -390.393258 0.000004 BFGS: 401 13:32:46 -390.393258 0.000002 BFGS: 402 13:32:46 -390.393258 0.000001 BFGS: 403 13:32:47 -390.393258 0.000001 BFGS: 404 13:32:47 -390.393258 0.000001 BFGS: 405 13:32:47 -390.393258 0.000001 BFGS: 406 13:32:48 -390.393258 0.000001 BFGS: 407 13:32:48 -390.393258 0.000000 BFGS: 408 13:32:49 -390.393258 0.000000 BFGS: 409 13:32:49 -390.393258 0.000000 BFGS: 410 13:32:49 -390.393258 0.000000 BFGS: 411 13:32:50 -390.393258 0.000000 BFGS: 412 13:32:50 -390.393258 0.000000 BFGS: 413 13:32:51 -390.393258 0.000000 BFGS: 414 13:32:51 -390.393258 0.000000 BFGS: 415 13:32:51 -390.393258 0.000000 BFGS: 416 13:32:52 -390.393258 0.000000 BFGS: 417 13:32:52 -390.393258 0.000000 BFGS: 418 13:32:52 -390.393258 0.000000 BFGS: 419 13:32:53 -390.393258 0.000000 BFGS: 420 13:32:53 -390.393258 0.000000 BFGS: 421 13:32:53 -390.393258 0.000000 BFGS: 422 13:32:54 -390.393258 0.000000 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