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 20:26:21 -511.389381 1.481035 BFGS: 1 20:26:21 -512.423096 1.200611 BFGS: 2 20:26:21 -514.139948 0.664308 BFGS: 3 20:26:21 -514.842319 0.419374 BFGS: 4 20:26:21 -515.036501 0.402094 BFGS: 5 20:26:21 -515.675072 0.317755 BFGS: 6 20:26:21 -515.897314 0.313050 BFGS: 7 20:26:21 -515.974864 0.286312 BFGS: 8 20:26:21 -516.144357 0.240930 BFGS: 9 20:26:21 -516.252234 0.266362 BFGS: 10 20:26:21 -516.364844 0.285900 BFGS: 11 20:26:21 -516.456530 0.270969 BFGS: 12 20:26:21 -516.585767 0.320474 BFGS: 13 20:26:21 -516.733279 0.326275 BFGS: 14 20:26:21 -516.857427 0.292309 BFGS: 15 20:26:21 -516.949935 0.214863 BFGS: 16 20:26:21 -517.012421 0.203520 BFGS: 17 20:26:22 -517.058190 0.196258 BFGS: 18 20:26:22 -517.100131 0.174316 BFGS: 19 20:26:22 -517.123322 0.140415 BFGS: 20 20:26:22 -517.139436 0.115375 BFGS: 21 20:26:22 -517.149973 0.112386 BFGS: 22 20:26:22 -517.157081 0.110541 BFGS: 23 20:26:22 -517.161996 0.111827 BFGS: 24 20:26:22 -517.167600 0.113840 BFGS: 25 20:26:22 -517.175042 0.117956 BFGS: 26 20:26:22 -517.184483 0.122728 BFGS: 27 20:26:22 -517.197414 0.128146 BFGS: 28 20:26:22 -517.215246 0.131236 BFGS: 29 20:26:22 -517.241925 0.131251 BFGS: 30 20:26:22 -517.277143 0.131607 BFGS: 31 20:26:22 -517.298419 0.131492 BFGS: 32 20:26:22 -517.313341 0.133790 BFGS: 33 20:26:22 -517.327590 0.135697 BFGS: 34 20:26:23 -517.346573 0.139224 BFGS: 35 20:26:23 -517.371383 0.141956 BFGS: 36 20:26:23 -517.384500 0.141345 BFGS: 37 20:26:23 -517.395469 0.137887 BFGS: 38 20:26:23 -517.402371 0.133965 BFGS: 39 20:26:23 -517.407869 0.129428 BFGS: 40 20:26:23 -517.412653 0.125105 BFGS: 41 20:26:23 -517.418106 0.119629 BFGS: 42 20:26:23 -517.424380 0.112626 BFGS: 43 20:26:23 -517.430682 0.103893 BFGS: 44 20:26:23 -517.435850 0.094983 BFGS: 45 20:26:23 -517.440440 0.085998 BFGS: 46 20:26:23 -517.445451 0.079619 BFGS: 47 20:26:23 -517.453188 0.100502 BFGS: 48 20:26:23 -517.464609 0.121733 BFGS: 49 20:26:23 -517.480524 0.142147 BFGS: 50 20:26:23 -517.501268 0.160709 BFGS: 51 20:26:23 -517.526212 0.176242 BFGS: 52 20:26:23 -517.553539 0.187933 BFGS: 53 20:26:23 -517.580708 0.195233 BFGS: 54 20:26:23 -517.605948 0.199265 BFGS: 55 20:26:23 -517.628497 0.200346 BFGS: 56 20:26:23 -517.648345 0.199277 BFGS: 57 20:26:24 -517.666126 0.197170 BFGS: 58 20:26:24 -517.682900 0.195292 BFGS: 59 20:26:24 -517.699822 0.194786 BFGS: 60 20:26:24 -517.717717 0.196271 BFGS: 61 20:26:24 -517.736849 0.199652 BFGS: 62 20:26:24 -517.757021 0.204320 BFGS: 63 20:26:24 -517.777944 0.209471 BFGS: 64 20:26:24 -517.799368 0.214362 BFGS: 65 20:26:24 -517.821141 0.218530 BFGS: 66 20:26:24 -517.843353 0.221935 BFGS: 67 20:26:24 -517.866436 0.225084 BFGS: 68 20:26:24 -517.891073 0.229103 BFGS: 69 20:26:24 -517.917908 0.235394 BFGS: 70 20:26:24 -517.947092 0.261634 BFGS: 71 20:26:24 -517.975906 0.291579 BFGS: 72 20:26:24 -518.005483 0.322647 BFGS: 73 20:26:24 -518.036292 0.354222 BFGS: 74 20:26:24 -518.068091 0.385487 BFGS: 75 20:26:24 -518.100060 0.415631 BFGS: 76 20:26:24 -518.130916 0.443920 BFGS: 77 20:26:24 -518.159485 0.469677 BFGS: 78 20:26:24 -518.186574 0.492851 BFGS: 79 20:26:25 -518.213532 0.513290 BFGS: 80 20:26:25 -518.241983 0.530758 BFGS: 81 20:26:25 -518.273695 0.544920 BFGS: 82 20:26:25 -518.311142 0.555273 BFGS: 83 20:26:25 -518.358571 0.561004 BFGS: 84 20:26:25 -518.423766 0.560642 BFGS: 85 20:26:25 -518.522868 0.550943 BFGS: 86 20:26:25 -518.701746 0.550893 BFGS: 87 20:26:25 -518.854348 0.558859 BFGS: 88 20:26:25 -518.950434 0.551905 BFGS: 89 20:26:25 -519.035934 0.541793 BFGS: 90 20:26:25 -519.122816 0.530262 BFGS: 91 20:26:25 -519.212227 0.518044 BFGS: 92 20:26:25 -519.304274 0.505142 BFGS: 93 20:26:25 -519.395122 0.491815 BFGS: 94 20:26:25 -519.481148 0.478251 BFGS: 95 20:26:25 -519.556729 0.464463 BFGS: 96 20:26:25 -519.627371 0.450265 BFGS: 97 20:26:25 -519.699033 0.470604 BFGS: 98 20:26:25 -519.773693 0.489321 BFGS: 99 20:26:25 -519.853166 0.504163 BFGS: 100 20:26:25 -519.938760 0.514401 BFGS: 101 20:26:25 -520.032295 0.519843 BFGS: 102 20:26:25 -520.135966 0.519356 BFGS: 103 20:26:26 -520.253515 0.511181 BFGS: 104 20:26:26 -520.391834 0.490140 BFGS: 105 20:26:26 -520.567639 0.435988 BFGS: 106 20:26:26 -520.717373 0.387592 BFGS: 107 20:26:26 -520.805367 0.335266 BFGS: 108 20:26:26 -520.867070 0.335186 BFGS: 109 20:26:26 -520.922807 0.342525 BFGS: 110 20:26:26 -520.974198 0.349697 BFGS: 111 20:26:26 -521.014941 0.349089 BFGS: 112 20:26:26 -521.074309 0.341412 BFGS: 113 20:26:26 -521.117336 0.333206 BFGS: 114 20:26:26 -521.155371 0.324929 BFGS: 115 20:26:26 -521.190660 0.316725 BFGS: 116 20:26:26 -521.223748 0.308718 BFGS: 117 20:26:26 -521.255001 0.300946 BFGS: 118 20:26:26 -521.284617 0.293446 BFGS: 119 20:26:26 -521.312818 0.286223 BFGS: 120 20:26:26 -521.339784 0.279282 BFGS: 121 20:26:26 -521.365701 0.272616 BFGS: 122 20:26:26 -521.390735 0.266217 BFGS: 123 20:26:26 -521.415047 0.260076 BFGS: 124 20:26:26 -521.438778 0.254183 BFGS: 125 20:26:27 -521.462061 0.248525 BFGS: 126 20:26:27 -521.485014 0.243091 BFGS: 127 20:26:27 -521.507741 0.240187 BFGS: 128 20:26:27 -521.530333 0.251437 BFGS: 129 20:26:27 -521.552867 0.261889 BFGS: 130 20:26:27 -521.575412 0.271473 BFGS: 131 20:26:27 -521.598024 0.280132 BFGS: 132 20:26:27 -521.620751 0.287822 BFGS: 133 20:26:27 -521.643635 0.294509 BFGS: 134 20:26:27 -521.666710 0.300170 BFGS: 135 20:26:27 -521.690001 0.304798 BFGS: 136 20:26:27 -521.713527 0.308401 BFGS: 137 20:26:27 -521.737296 0.311001 BFGS: 138 20:26:27 -521.761317 0.312631 BFGS: 139 20:26:27 -521.785576 0.313321 BFGS: 140 20:26:27 -521.810058 0.313140 BFGS: 141 20:26:27 -521.834738 0.312151 BFGS: 142 20:26:27 -521.859577 0.310420 BFGS: 143 20:26:27 -521.884534 0.308000 BFGS: 144 20:26:27 -521.909556 0.304936 BFGS: 145 20:26:27 -521.934593 0.301377 BFGS: 146 20:26:27 -521.959606 0.297399 BFGS: 147 20:26:27 -521.984556 0.293085 BFGS: 148 20:26:27 -522.009419 0.288910 BFGS: 149 20:26:27 -522.034182 0.289299 BFGS: 150 20:26:27 -522.058841 0.289489 BFGS: 151 20:26:28 -522.083399 0.289501 BFGS: 152 20:26:28 -522.107866 0.289350 BFGS: 153 20:26:28 -522.132250 0.289045 BFGS: 154 20:26:28 -522.156558 0.288592 BFGS: 155 20:26:28 -522.180793 0.287993 BFGS: 156 20:26:28 -522.204955 0.287254 BFGS: 157 20:26:28 -522.229036 0.286379 BFGS: 158 20:26:28 -522.253026 0.285375 BFGS: 159 20:26:28 -522.276909 0.284248 BFGS: 160 20:26:28 -522.300664 0.283006 BFGS: 161 20:26:28 -522.324268 0.281657 BFGS: 162 20:26:28 -522.347696 0.280208 BFGS: 163 20:26:28 -522.370916 0.278665 BFGS: 164 20:26:28 -522.393908 0.277012 BFGS: 165 20:26:28 -522.416660 0.275236 BFGS: 166 20:26:28 -522.439127 0.273351 BFGS: 167 20:26:28 -522.461295 0.271371 BFGS: 168 20:26:28 -522.483142 0.269289 BFGS: 169 20:26:28 -522.504664 0.267107 BFGS: 170 20:26:28 -522.525851 0.264822 BFGS: 171 20:26:28 -522.546706 0.262431 BFGS: 172 20:26:28 -522.567226 0.259931 BFGS: 173 20:26:28 -522.587419 0.257321 BFGS: 174 20:26:28 -522.607287 0.254597 BFGS: 175 20:26:28 -522.626838 0.251759 BFGS: 176 20:26:29 -522.646075 0.248805 BFGS: 177 20:26:29 -522.665006 0.245735 BFGS: 178 20:26:29 -522.683633 0.242549 BFGS: 179 20:26:29 -522.701963 0.239248 BFGS: 180 20:26:29 -522.719997 0.235833 BFGS: 181 20:26:29 -522.737737 0.232307 BFGS: 182 20:26:29 -522.755184 0.228672 BFGS: 183 20:26:29 -522.772337 0.224930 BFGS: 184 20:26:29 -522.789195 0.221085 BFGS: 185 20:26:29 -522.805756 0.217140 BFGS: 186 20:26:29 -522.822014 0.213100 BFGS: 187 20:26:29 -522.837965 0.208968 BFGS: 188 20:26:29 -522.853605 0.204749 BFGS: 189 20:26:29 -522.868928 0.200448 BFGS: 190 20:26:29 -522.883926 0.196069 BFGS: 191 20:26:29 -522.898593 0.191620 BFGS: 192 20:26:29 -522.912922 0.187104 BFGS: 193 20:26:29 -522.926906 0.182529 BFGS: 194 20:26:29 -522.940537 0.177900 BFGS: 195 20:26:29 -522.953808 0.173225 BFGS: 196 20:26:29 -522.966712 0.168510 BFGS: 197 20:26:29 -522.979241 0.163763 BFGS: 198 20:26:29 -522.991391 0.158993 BFGS: 199 20:26:29 -523.003154 0.154208 BFGS: 200 20:26:29 -523.014525 0.149416 BFGS: 201 20:26:29 -523.025501 0.144628 BFGS: 202 20:26:30 -523.036078 0.139854 BFGS: 203 20:26:30 -523.046254 0.135104 BFGS: 204 20:26:30 -523.056027 0.130389 BFGS: 205 20:26:30 -523.065400 0.125721 BFGS: 206 20:26:30 -523.074373 0.121112 BFGS: 207 20:26:30 -523.082952 0.118396 BFGS: 208 20:26:30 -523.091142 0.115845 BFGS: 209 20:26:30 -523.098951 0.113306 BFGS: 210 20:26:30 -523.106388 0.110779 BFGS: 211 20:26:30 -523.113465 0.108261 BFGS: 212 20:26:30 -523.120194 0.105751 BFGS: 213 20:26:30 -523.126588 0.103246 BFGS: 214 20:26:30 -523.132660 0.100743 BFGS: 215 20:26:30 -523.138421 0.098241 BFGS: 216 20:26:30 -523.143880 0.095735 BFGS: 217 20:26:30 -523.149045 0.093219 BFGS: 218 20:26:30 -523.153914 0.090686 BFGS: 219 20:26:30 -523.158485 0.088127 BFGS: 220 20:26:30 -523.162747 0.085530 BFGS: 221 20:26:30 -523.166684 0.082886 BFGS: 222 20:26:30 -523.170276 0.080184 BFGS: 223 20:26:30 -523.173502 0.077413 BFGS: 224 20:26:30 -523.176341 0.074565 BFGS: 225 20:26:30 -523.178779 0.071633 BFGS: 226 20:26:31 -523.180806 0.068609 BFGS: 227 20:26:31 -523.182429 0.069026 BFGS: 228 20:26:31 -523.183675 0.071128 BFGS: 229 20:26:31 -523.184602 0.073058 BFGS: 230 20:26:31 -523.185333 0.074713 BFGS: 231 20:26:31 -523.186093 0.075873 BFGS: 232 20:26:31 -523.187176 0.076169 BFGS: 233 20:26:31 -523.188857 0.074984 BFGS: 234 20:26:31 -523.191403 0.070658 BFGS: 235 20:26:31 -523.193552 0.064337 BFGS: 236 20:26:31 -523.195638 0.067265 BFGS: 237 20:26:31 -523.198070 0.072101 BFGS: 238 20:26:31 -523.201070 0.074904 BFGS: 239 20:26:31 -523.204754 0.070142 BFGS: 240 20:26:31 -523.207094 0.068069 BFGS: 241 20:26:31 -523.208819 0.066264 BFGS: 242 20:26:31 -523.210297 0.063434 BFGS: 243 20:26:31 -523.211664 0.060407 BFGS: 244 20:26:31 -523.212908 0.058047 BFGS: 245 20:26:31 -523.214051 0.056106 BFGS: 246 20:26:31 -523.215124 0.054750 BFGS: 247 20:26:31 -523.216147 0.054004 BFGS: 248 20:26:31 -523.217137 0.053954 BFGS: 249 20:26:31 -523.218113 0.054514 BFGS: 250 20:26:31 -523.219095 0.055462 BFGS: 251 20:26:32 -523.220106 0.056461 BFGS: 252 20:26:32 -523.221570 0.058835 BFGS: 253 20:26:32 -523.224019 0.062912 BFGS: 254 20:26:32 -523.228336 0.069018 BFGS: 255 20:26:32 -523.236298 0.086557 BFGS: 256 20:26:32 -523.250830 0.108645 BFGS: 257 20:26:32 -523.273959 0.130605 BFGS: 258 20:26:32 -523.301543 0.144471 BFGS: 259 20:26:32 -523.325369 0.152825 BFGS: 260 20:26:32 -523.340182 0.152972 BFGS: 261 20:26:32 -523.345983 0.149305 BFGS: 262 20:26:32 -523.352646 0.147772 BFGS: 263 20:26:32 -523.370096 0.153318 BFGS: 264 20:26:32 -523.388765 0.174572 BFGS: 265 20:26:32 -523.408294 0.208655 BFGS: 266 20:26:32 -523.433579 0.257721 BFGS: 267 20:26:32 -523.474286 0.334366 BFGS: 268 20:26:32 -523.562477 0.420428 BFGS: 269 20:26:32 -523.659271 0.370008 BFGS: 270 20:26:32 -523.725193 0.365146 BFGS: 271 20:26:32 -523.769123 0.374088 BFGS: 272 20:26:32 -523.809071 0.382131 BFGS: 273 20:26:32 -523.846530 0.390506 BFGS: 274 20:26:32 -523.884150 0.397821 BFGS: 275 20:26:32 -523.921534 0.404471 BFGS: 276 20:26:33 -523.959350 0.410085 BFGS: 277 20:26:33 -523.997339 0.415222 BFGS: 278 20:26:33 -524.035686 0.419806 BFGS: 279 20:26:33 -524.074257 0.424103 BFGS: 280 20:26:33 -524.113155 0.428044 BFGS: 281 20:26:33 -524.152377 0.431660 BFGS: 282 20:26:33 -524.192078 0.434733 BFGS: 283 20:26:33 -524.232379 0.437111 BFGS: 284 20:26:33 -524.273475 0.438533 BFGS: 285 20:26:33 -524.315488 0.438857 BFGS: 286 20:26:33 -524.358525 0.437921 BFGS: 287 20:26:33 -524.402593 0.435691 BFGS: 288 20:26:33 -524.447664 0.432118 BFGS: 289 20:26:33 -524.493631 0.427240 BFGS: 290 20:26:33 -524.540371 0.421063 BFGS: 291 20:26:33 -524.587706 0.413650 BFGS: 292 20:26:33 -524.635460 0.405017 BFGS: 293 20:26:33 -524.683413 0.395227 BFGS: 294 20:26:33 -524.731356 0.384290 BFGS: 295 20:26:33 -524.779044 0.372257 BFGS: 296 20:26:33 -524.826248 0.359128 BFGS: 297 20:26:33 -524.872707 0.344939 BFGS: 298 20:26:33 -524.918182 0.329677 BFGS: 299 20:26:33 -524.962392 0.313177 BFGS: 300 20:26:33 -525.005120 0.295602 BFGS: 301 20:26:34 -525.046039 0.276942 BFGS: 302 20:26:34 -525.084900 0.257123 BFGS: 303 20:26:34 -525.121376 0.236114 BFGS: 304 20:26:34 -525.155182 0.213803 BFGS: 305 20:26:34 -525.185935 0.217251 BFGS: 306 20:26:34 -525.213277 0.223906 BFGS: 307 20:26:34 -525.236718 0.230860 BFGS: 308 20:26:34 -525.255755 0.238226 BFGS: 309 20:26:34 -525.269664 0.245918 BFGS: 310 20:26:34 -525.277260 0.253660 BFGS: 311 20:26:34 -525.279886 0.253859 BFGS: 312 20:26:34 -525.286878 0.252658 BFGS: 313 20:26:34 -525.292277 0.250221 BFGS: 314 20:26:34 -525.295894 0.247994 BFGS: 315 20:26:34 -525.297971 0.245307 BFGS: 316 20:26:34 -525.299076 0.244210 BFGS: 317 20:26:34 -525.299926 0.242369 BFGS: 318 20:26:34 -525.300906 0.242604 BFGS: 319 20:26:34 -525.301793 0.241110 BFGS: 320 20:26:34 -525.302708 0.241302 BFGS: 321 20:26:34 -525.303612 0.239404 BFGS: 322 20:26:34 -525.304457 0.237173 BFGS: 323 20:26:34 -525.305108 0.233195 BFGS: 324 20:26:34 -525.305629 0.230184 BFGS: 325 20:26:35 -525.306224 0.226042 BFGS: 326 20:26:35 -525.307148 0.221262 BFGS: 327 20:26:35 -525.308227 0.216480 BFGS: 328 20:26:35 -525.309080 0.213917 BFGS: 329 20:26:35 -525.309357 0.214611 BFGS: 330 20:26:35 -525.309465 0.215724 BFGS: 331 20:26:35 -525.309533 0.216408 BFGS: 332 20:26:35 -525.309596 0.216600 BFGS: 333 20:26:35 -525.309651 0.216072 BFGS: 334 20:26:35 -525.309698 0.215009 BFGS: 335 20:26:35 -525.309734 0.213875 BFGS: 336 20:26:35 -525.309768 0.212887 BFGS: 337 20:26:35 -525.309802 0.212313 BFGS: 338 20:26:35 -525.309828 0.212450 BFGS: 339 20:26:35 -525.309842 0.212981 BFGS: 340 20:26:35 -525.309850 0.213502 BFGS: 341 20:26:35 -525.309855 0.213876 BFGS: 342 20:26:35 -525.309858 0.214095 BFGS: 343 20:26:35 -525.309860 0.214158 BFGS: 344 20:26:35 -525.309862 0.214129 BFGS: 345 20:26:35 -525.309863 0.214045 BFGS: 346 20:26:35 -525.309864 0.214008 BFGS: 347 20:26:35 -525.309865 0.214015 BFGS: 348 20:26:35 -525.309865 0.214087 BFGS: 349 20:26:35 -525.309865 0.214186 BFGS: 350 20:26:36 -525.309866 0.214280 BFGS: 351 20:26:36 -525.309866 0.214320 BFGS: 352 20:26:36 -525.309866 0.214322 BFGS: 353 20:26:36 -525.309866 0.214302 BFGS: 354 20:26:36 -525.309866 0.214278 BFGS: 355 20:26:36 -525.309866 0.214253 BFGS: 356 20:26:36 -525.309866 0.214236 BFGS: 357 20:26:36 -525.309866 0.214223 BFGS: 358 20:26:36 -525.309866 0.214219 BFGS: 359 20:26:36 -525.309866 0.214217 BFGS: 360 20:26:36 -525.309866 0.214218 BFGS: 361 20:26:36 -525.309866 0.214219 BFGS: 362 20:26:36 -525.309866 0.214220 BFGS: 363 20:26:36 -525.309866 0.214222 BFGS: 364 20:26:36 -525.309866 0.214226 BFGS: 365 20:26:36 -525.309866 0.214232 BFGS: 366 20:26:36 -525.309866 0.214242 BFGS: 367 20:26:36 -525.309866 0.214257 BFGS: 368 20:26:36 -525.309866 0.214282 BFGS: 369 20:26:36 -525.309867 0.214321 BFGS: 370 20:26:36 -525.309868 0.214384 BFGS: 371 20:26:36 -525.309870 0.214486 BFGS: 372 20:26:36 -525.309876 0.214649 BFGS: 373 20:26:36 -525.309893 0.214910 BFGS: 374 20:26:37 -525.309937 0.215327 BFGS: 375 20:26:37 -525.310053 0.215987 BFGS: 376 20:26:37 -525.310355 0.217019 BFGS: 377 20:26:37 -525.311145 0.218593 BFGS: 378 20:26:37 -525.313203 0.220881 BFGS: 379 20:26:37 -525.317623 0.223205 BFGS: 380 20:26:37 -525.323694 0.224284 BFGS: 381 20:26:37 -525.331395 0.224307 BFGS: 382 20:26:37 -525.340499 0.223472 BFGS: 383 20:26:37 -525.350780 0.221925 BFGS: 384 20:26:37 -525.362053 0.219762 BFGS: 385 20:26:37 -525.374174 0.217050 BFGS: 386 20:26:37 -525.387021 0.213835 BFGS: 387 20:26:37 -525.400481 0.210166 BFGS: 388 20:26:37 -525.414250 0.206240 BFGS: 389 20:26:37 -525.428330 0.202010 BFGS: 390 20:26:37 -525.442695 0.197430 BFGS: 391 20:26:37 -525.457293 0.192489 BFGS: 392 20:26:37 -525.472063 0.187183 BFGS: 393 20:26:37 -525.486934 0.181517 BFGS: 394 20:26:37 -525.501834 0.175496 BFGS: 395 20:26:38 -525.516686 0.169123 BFGS: 396 20:26:38 -525.531416 0.162407 BFGS: 397 20:26:38 -525.545946 0.155352 BFGS: 398 20:26:38 -525.560199 0.147963 BFGS: 399 20:26:38 -525.574101 0.140245 BFGS: 400 20:26:38 -525.587574 0.132203 BFGS: 401 20:26:38 -525.600542 0.123841 BFGS: 402 20:26:38 -525.612929 0.115163 BFGS: 403 20:26:38 -525.624659 0.106171 BFGS: 404 20:26:38 -525.635655 0.096868 BFGS: 405 20:26:38 -525.645839 0.087255 BFGS: 406 20:26:38 -525.655134 0.077331 BFGS: 407 20:26:38 -525.663459 0.067097 BFGS: 408 20:26:38 -525.670734 0.056548 BFGS: 409 20:26:38 -525.676875 0.045675 BFGS: 410 20:26:38 -525.681793 0.034463 BFGS: 411 20:26:38 -525.685393 0.022878 BFGS: 412 20:26:38 -525.687564 0.010845 BFGS: 413 20:26:38 -525.688174 0.000640 BFGS: 414 20:26:38 -525.688176 0.000529 BFGS: 415 20:26:38 -525.688178 0.000339 BFGS: 416 20:26:38 -525.688178 0.000208 BFGS: 417 20:26:39 -525.688178 0.000035 BFGS: 418 20:26:39 -525.688178 0.000011 BFGS: 419 20:26:39 -525.688178 0.000003 BFGS: 420 20:26:39 -525.688178 0.000001 BFGS: 421 20:26:39 -525.688178 0.000000 BFGS: 422 20:26:39 -525.688178 0.000000 BFGS: 423 20:26:39 -525.688178 0.000000 BFGS: 424 20:26:39 -525.688178 0.000000 Minimization converged after 424 steps. Maximum force component: 6.4180374679363415e-09 eV/Angstrom Maximum stress component: 8.615820049192728e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 1.07956245e-31 5.14702293e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 4.37523755e-23 7.50000000e-01] [9.39654732e-01 5.83437901e-01 7.26350014e-03] [5.60345268e-01 9.16562099e-01 5.07263500e-01] [4.16562099e-01 4.39654732e-01 2.57263500e-01] [8.34379012e-02 6.03452678e-02 7.57263500e-01] [6.03452678e-02 9.16562099e-01 2.42736500e-01] [4.39654732e-01 5.83437901e-01 7.42736500e-01] [5.83437901e-01 6.03452678e-02 9.92736500e-01] [9.16562099e-01 4.39654732e-01 4.92736500e-01] [4.39654732e-01 8.34379012e-02 5.07263500e-01] [6.03452678e-02 4.16562099e-01 7.26350014e-03] [9.16562099e-01 9.39654732e-01 7.57263500e-01] [5.83437901e-01 5.60345268e-01 2.57263500e-01] [5.60345268e-01 4.16562099e-01 7.42736500e-01] [9.39654732e-01 8.34379012e-02 2.42736500e-01] [8.34379012e-02 5.60345268e-01 4.92736500e-01] [4.16562099e-01 9.39654732e-01 9.92736500e-01] [7.96024794e-01 5.83025107e-01 8.40399439e-01] [7.03975206e-01 9.16974893e-01 3.40399439e-01] [4.16974893e-01 2.96024794e-01 9.03994388e-02] [8.30251065e-02 2.03975206e-01 5.90399439e-01] [2.03975206e-01 9.16974893e-01 4.09600561e-01] [2.96024794e-01 5.83025107e-01 9.09600561e-01] [5.83025107e-01 2.03975206e-01 1.59600561e-01] [9.16974893e-01 2.96024794e-01 6.59600561e-01] [2.96024794e-01 8.30251065e-02 3.40399439e-01] [2.03975206e-01 4.16974893e-01 8.40399439e-01] [9.16974893e-01 7.96024794e-01 5.90399439e-01] [5.83025107e-01 7.03975206e-01 9.03994388e-02] [7.03975206e-01 4.16974893e-01 9.09600561e-01] [7.96024794e-01 8.30251065e-02 4.09600561e-01] [8.30251065e-02 7.03975206e-01 6.59600561e-01] [4.16974893e-01 7.96024794e-01 1.59600561e-01] [8.63645831e-01 6.00941451e-01 6.30602141e-01] [6.36354169e-01 8.99058549e-01 1.30602141e-01] [3.99058549e-01 3.63645831e-01 8.80602141e-01] [1.00941451e-01 1.36354169e-01 3.80602141e-01] [1.36354169e-01 8.99058549e-01 6.19397859e-01] [3.63645831e-01 6.00941451e-01 1.19397859e-01] [6.00941451e-01 1.36354169e-01 3.69397859e-01] [8.99058549e-01 3.63645831e-01 8.69397859e-01] [3.63645831e-01 1.00941451e-01 1.30602141e-01] [1.36354169e-01 3.99058549e-01 6.30602141e-01] [8.99058549e-01 8.63645831e-01 3.80602141e-01] [6.00941451e-01 6.36354169e-01 8.80602141e-01] [6.36354169e-01 3.99058549e-01 1.19397859e-01] [8.63645831e-01 1.00941451e-01 6.19397859e-01] [1.00941451e-01 6.36354169e-01 8.69397859e-01] [3.99058549e-01 8.63645831e-01 3.69397859e-01] [2.60498171e-01 2.03112108e-01 7.35820943e-01] [2.39501829e-01 2.96887892e-01 2.35820943e-01] [7.96887892e-01 7.60498171e-01 9.85820943e-01] [7.03112108e-01 7.39501829e-01 4.85820943e-01] [7.39501829e-01 2.96887892e-01 5.14179057e-01] [7.60498171e-01 2.03112108e-01 1.41790568e-02] [2.03112108e-01 7.39501829e-01 2.64179057e-01] [2.96887892e-01 7.60498171e-01 7.64179057e-01] [7.60498171e-01 7.03112108e-01 2.35820943e-01] [7.39501829e-01 7.96887892e-01 7.35820943e-01] [2.96887892e-01 2.60498171e-01 4.85820943e-01] [2.03112108e-01 2.39501829e-01 9.85820943e-01] [2.39501829e-01 7.96887892e-01 1.41790568e-02] [2.60498171e-01 7.03112108e-01 5.14179057e-01] [7.03112108e-01 2.39501829e-01 7.64179057e-01] [7.96887892e-01 2.60498171e-01 2.64179057e-01] [4.83990159e-01 2.14377281e-01 7.32226831e-01] [1.60098407e-02 2.85622719e-01 2.32226831e-01] [7.85622719e-01 9.83990159e-01 9.82226831e-01] [7.14377281e-01 5.16009841e-01 4.82226831e-01] [5.16009841e-01 2.85622719e-01 5.17773169e-01] [9.83990159e-01 2.14377281e-01 1.77731693e-02] [2.14377281e-01 5.16009841e-01 2.67773169e-01] [2.85622719e-01 9.83990159e-01 7.67773169e-01] [9.83990159e-01 7.14377281e-01 2.32226831e-01] [5.16009841e-01 7.85622719e-01 7.32226831e-01] [2.85622719e-01 4.83990159e-01 4.82226831e-01] [2.14377281e-01 1.60098407e-02 9.82226831e-01] [1.60098407e-02 7.85622719e-01 1.77731693e-02] [4.83990159e-01 7.14377281e-01 5.17773169e-01] [7.14377281e-01 1.60098407e-02 7.67773169e-01] [7.85622719e-01 4.83990159e-01 2.67773169e-01] [3.86886219e-01 1.39173574e-01 9.11850935e-01] [1.13113781e-01 3.60826426e-01 4.11850935e-01] [8.60826426e-01 8.86886219e-01 1.61850935e-01] [6.39173574e-01 6.13113781e-01 6.61850935e-01] [6.13113781e-01 3.60826426e-01 3.38149065e-01] [8.86886219e-01 1.39173574e-01 8.38149065e-01] [1.39173574e-01 6.13113781e-01 8.81490646e-02] [3.60826426e-01 8.86886219e-01 5.88149065e-01] [8.86886219e-01 6.39173574e-01 4.11850935e-01] [6.13113781e-01 8.60826426e-01 9.11850935e-01] [3.60826426e-01 3.86886219e-01 6.61850935e-01] [1.39173574e-01 1.13113781e-01 1.61850935e-01] [1.13113781e-01 8.60826426e-01 8.38149065e-01] [3.86886219e-01 6.39173574e-01 3.38149065e-01] [6.39173574e-01 1.13113781e-01 5.88149065e-01] [8.60826426e-01 3.86886219e-01 8.81490646e-02] [2.36947836e-01 7.09767076e-02 5.61500193e-01] [2.63052164e-01 4.29023292e-01 6.15001925e-02] [9.29023292e-01 7.36947836e-01 8.11500193e-01] [5.70976708e-01 7.63052164e-01 3.11500193e-01] [7.63052164e-01 4.29023292e-01 6.88499807e-01] [7.36947836e-01 7.09767076e-02 1.88499807e-01] [7.09767076e-02 7.63052164e-01 4.38499807e-01] [4.29023292e-01 7.36947836e-01 9.38499807e-01] [7.36947836e-01 5.70976708e-01 6.15001925e-02] [7.63052164e-01 9.29023292e-01 5.61500193e-01] [4.29023292e-01 2.36947836e-01 3.11500193e-01] [7.09767076e-02 2.63052164e-01 8.11500193e-01] [2.63052164e-01 9.29023292e-01 1.88499807e-01] [2.36947836e-01 5.70976708e-01 6.88499807e-01] [5.70976708e-01 2.63052164e-01 9.38499807e-01] [9.29023292e-01 2.36947836e-01 4.38499807e-01]] cellpar = Cell([[12.536945697396899, -1.6550519043090188e-05, -1.2842584205068369e-25], [1.6550519043090313e-05, 12.536945697397009, -1.2141779661155165e-19], [-2.0869956508311634e-27, -8.882278805597674e-20, 11.552797557009386]]) forces = [[-3.09060185e-31 -4.63588951e-31 -2.84798448e-31] [-5.14484149e-59 -2.18965078e-51 2.84798448e-31] [ 1.73846418e-31 3.09059343e-31 5.69596896e-31] [-1.18974460e-58 -5.06356743e-51 6.58596411e-31] [ 8.03223289e-10 9.70843939e-10 -6.58186641e-10] [-8.03223289e-10 -9.70843939e-10 -6.58186641e-10] [-9.70843939e-10 8.03223289e-10 -6.58186641e-10] [ 9.70843939e-10 -8.03223289e-10 -6.58186641e-10] [-8.03223289e-10 -9.70843939e-10 6.58186641e-10] [ 8.03223289e-10 9.70843939e-10 6.58186641e-10] [ 9.70843939e-10 -8.03223289e-10 6.58186641e-10] [-9.70843939e-10 8.03223289e-10 6.58186641e-10] [ 8.03223289e-10 9.70843939e-10 -6.58186641e-10] [-8.03223289e-10 -9.70843939e-10 -6.58186641e-10] [-9.70843939e-10 8.03223289e-10 -6.58186641e-10] [ 9.70843939e-10 -8.03223289e-10 -6.58186641e-10] [-8.03223289e-10 -9.70843939e-10 6.58186641e-10] [ 8.03223289e-10 9.70843939e-10 6.58186641e-10] [ 9.70843939e-10 -8.03223289e-10 6.58186641e-10] [-9.70843939e-10 8.03223289e-10 6.58186641e-10] [ 2.57671049e-09 -2.99032380e-09 1.29634438e-09] [-2.57671049e-09 2.99032380e-09 1.29634438e-09] [ 2.99032380e-09 2.57671049e-09 1.29634438e-09] [-2.99032380e-09 -2.57671049e-09 1.29634438e-09] [-2.57671049e-09 2.99032380e-09 -1.29634438e-09] [ 2.57671049e-09 -2.99032380e-09 -1.29634438e-09] [-2.99032380e-09 -2.57671049e-09 -1.29634438e-09] [ 2.99032380e-09 2.57671049e-09 -1.29634438e-09] [ 2.57671049e-09 -2.99032380e-09 1.29634438e-09] [-2.57671049e-09 2.99032380e-09 1.29634438e-09] [ 2.99032380e-09 2.57671049e-09 1.29634438e-09] [-2.99032380e-09 -2.57671049e-09 1.29634438e-09] [-2.57671049e-09 2.99032380e-09 -1.29634438e-09] [ 2.57671049e-09 -2.99032380e-09 -1.29634438e-09] [-2.99032380e-09 -2.57671049e-09 -1.29634438e-09] [ 2.99032380e-09 2.57671049e-09 -1.29634438e-09] [-4.16760951e-10 -6.41803747e-09 1.44134783e-09] [ 4.16760951e-10 6.41803747e-09 1.44134783e-09] [ 6.41803747e-09 -4.16760951e-10 1.44134783e-09] [-6.41803747e-09 4.16760951e-10 1.44134783e-09] [ 4.16760951e-10 6.41803747e-09 -1.44134783e-09] [-4.16760951e-10 -6.41803747e-09 -1.44134783e-09] [-6.41803747e-09 4.16760951e-10 -1.44134783e-09] [ 6.41803747e-09 -4.16760951e-10 -1.44134783e-09] [-4.16760951e-10 -6.41803747e-09 1.44134783e-09] [ 4.16760951e-10 6.41803747e-09 1.44134783e-09] [ 6.41803747e-09 -4.16760951e-10 1.44134783e-09] [-6.41803747e-09 4.16760951e-10 1.44134783e-09] [ 4.16760951e-10 6.41803747e-09 -1.44134783e-09] [-4.16760951e-10 -6.41803747e-09 -1.44134783e-09] [-6.41803747e-09 4.16760951e-10 -1.44134783e-09] [ 6.41803747e-09 -4.16760951e-10 -1.44134783e-09] [-9.64262489e-10 8.40414942e-11 9.34474127e-10] [ 9.64262489e-10 -8.40414942e-11 9.34474127e-10] [-8.40414942e-11 -9.64262489e-10 9.34474127e-10] [ 8.40414942e-11 9.64262489e-10 9.34474127e-10] [ 9.64262489e-10 -8.40414942e-11 -9.34474127e-10] [-9.64262489e-10 8.40414942e-11 -9.34474127e-10] [ 8.40414942e-11 9.64262489e-10 -9.34474127e-10] [-8.40414942e-11 -9.64262489e-10 -9.34474127e-10] [-9.64262489e-10 8.40414942e-11 9.34474127e-10] [ 9.64262489e-10 -8.40414942e-11 9.34474127e-10] [-8.40414942e-11 -9.64262489e-10 9.34474127e-10] [ 8.40414942e-11 9.64262489e-10 9.34474127e-10] [ 9.64262489e-10 -8.40414942e-11 -9.34474127e-10] [-9.64262489e-10 8.40414942e-11 -9.34474127e-10] [ 8.40414942e-11 9.64262489e-10 -9.34474127e-10] [-8.40414942e-11 -9.64262489e-10 -9.34474127e-10] [-2.45781383e-12 1.30886813e-09 -1.78730161e-09] [ 2.45781383e-12 -1.30886813e-09 -1.78730161e-09] [-1.30886813e-09 -2.45781383e-12 -1.78730161e-09] [ 1.30886813e-09 2.45781383e-12 -1.78730161e-09] [ 2.45781383e-12 -1.30886813e-09 1.78730161e-09] [-2.45781383e-12 1.30886813e-09 1.78730161e-09] [ 1.30886813e-09 2.45781383e-12 1.78730161e-09] [-1.30886813e-09 -2.45781383e-12 1.78730161e-09] [-2.45781383e-12 1.30886813e-09 -1.78730161e-09] [ 2.45781383e-12 -1.30886813e-09 -1.78730161e-09] [-1.30886813e-09 -2.45781383e-12 -1.78730161e-09] [ 1.30886813e-09 2.45781383e-12 -1.78730161e-09] [ 2.45781383e-12 -1.30886813e-09 1.78730161e-09] [-2.45781383e-12 1.30886813e-09 1.78730161e-09] [ 1.30886813e-09 2.45781383e-12 1.78730161e-09] [-1.30886813e-09 -2.45781383e-12 1.78730161e-09] [-2.14723914e-09 -2.83401924e-12 -3.46306511e-09] [ 2.14723914e-09 2.83401924e-12 -3.46306511e-09] [ 2.83401924e-12 -2.14723914e-09 -3.46306511e-09] [-2.83401924e-12 2.14723914e-09 -3.46306511e-09] [ 2.14723914e-09 2.83401924e-12 3.46306511e-09] [-2.14723914e-09 -2.83401924e-12 3.46306511e-09] [-2.83401924e-12 2.14723914e-09 3.46306511e-09] [ 2.83401924e-12 -2.14723914e-09 3.46306511e-09] [-2.14723914e-09 -2.83401924e-12 -3.46306511e-09] [ 2.14723914e-09 2.83401924e-12 -3.46306511e-09] [ 2.83401924e-12 -2.14723914e-09 -3.46306511e-09] [-2.83401924e-12 2.14723914e-09 -3.46306511e-09] [ 2.14723914e-09 2.83401924e-12 3.46306511e-09] [-2.14723914e-09 -2.83401924e-12 3.46306511e-09] [-2.83401924e-12 2.14723914e-09 3.46306511e-09] [ 2.83401924e-12 -2.14723914e-09 3.46306511e-09] [-2.62571310e-09 -1.08549967e-09 1.06496436e-09] [ 2.62571310e-09 1.08549967e-09 1.06496436e-09] [ 1.08549967e-09 -2.62571310e-09 1.06496436e-09] [-1.08549967e-09 2.62571310e-09 1.06496436e-09] [ 2.62571310e-09 1.08549967e-09 -1.06496436e-09] [-2.62571310e-09 -1.08549967e-09 -1.06496436e-09] [-1.08549967e-09 2.62571310e-09 -1.06496436e-09] [ 1.08549967e-09 -2.62571310e-09 -1.06496436e-09] [-2.62571310e-09 -1.08549967e-09 1.06496436e-09] [ 2.62571310e-09 1.08549967e-09 1.06496436e-09] [ 1.08549967e-09 -2.62571310e-09 1.06496436e-09] [-1.08549967e-09 2.62571310e-09 1.06496436e-09] [ 2.62571310e-09 1.08549967e-09 -1.06496436e-09] [-2.62571310e-09 -1.08549967e-09 -1.06496436e-09] [-1.08549967e-09 2.62571310e-09 -1.06496436e-09] [ 1.08549967e-09 -2.62571310e-09 -1.06496436e-09]] stress = [ 1.91355398e-11 1.91355398e-11 -8.61582005e-11 -6.35326546e-31 1.75722463e-38 3.82998526e-32] energy per atom = -4.531794638006849 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0