element(s): ['Al', 'Fe', 'Si'] AFLOW prototype label: A2B3C3_aP16_2_2i_3i_3i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', '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: ['7.7148', '0.84899155', '0.6246565', '78.7069', '105.5482', '78.2438', '0.2774056', '0.32616317', '0.060501596', '0.039392811', '0.32355357', '0.41512226', '0.40118172', '0.68420635', '0.013022829', '0.068488375', '0.67205978', '0.12230331', '0.23364294', '0.96104897', '0.37530458', '0.53648389', '0.94244702', '0.27938711', '0.34198566', '0.55863066', '0.53711925', '0.11062741', '0.98859458', '0.81893408'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.2774056 0.32616317 0.0605016 ] [0.03939281 0.32355357 0.41512226] [0.40118172 0.68420635 0.01302283] [0.06848838 0.67205978 0.12230331] [0.23364294 0.96104897 0.37530458] [0.53648389 0.94244702 0.27938711] [0.34198566 0.55863066 0.53711925] [0.11062741 0.98859458 0.81893408]] spacegroup = 2 cell = [[7.7148, 0, 0], [1.3345066387156, 6.4124076657075, 0], [-1.2917546192174, 1.2327661828061, 4.4760900741897]] ========================================= Step Time Energy fmax BFGS: 0 13:23:18 -186.225310 13.3731 BFGS: 1 13:23:18 -188.737599 13.3976 BFGS: 2 13:23:18 -191.024475 13.3768 BFGS: 3 13:23:18 -193.233837 13.3296 BFGS: 4 13:23:18 -195.393053 13.2572 BFGS: 5 13:23:18 -197.504562 13.1666 BFGS: 6 13:23:18 -199.567800 13.0549 BFGS: 7 13:23:18 -201.583236 12.9218 BFGS: 8 13:23:18 -203.557010 12.7734 BFGS: 9 13:23:18 -205.494340 12.6062 BFGS: 10 13:23:18 -207.404889 12.4218 BFGS: 11 13:23:18 -209.298950 12.2238 BFGS: 12 13:23:18 -211.184885 12.0133 BFGS: 13 13:23:18 -213.069625 11.7843 BFGS: 14 13:23:19 -214.961027 11.5348 BFGS: 15 13:23:19 -216.864323 11.2643 BFGS: 16 13:23:19 -218.781461 10.9751 BFGS: 17 13:23:19 -220.709906 10.6625 BFGS: 18 13:23:19 -222.648351 10.3237 BFGS: 19 13:23:19 -224.594651 9.9581 BFGS: 20 13:23:19 -226.543268 9.5597 BFGS: 21 13:23:19 -228.486373 9.1315 BFGS: 22 13:23:19 -230.415523 8.6566 BFGS: 23 13:23:19 -232.315347 8.1612 BFGS: 24 13:23:19 -234.121400 7.6358 BFGS: 25 13:23:19 -235.810944 7.2692 BFGS: 26 13:23:19 -237.371697 6.9564 BFGS: 27 13:23:19 -238.803734 6.6678 BFGS: 28 13:23:19 -240.105544 6.3453 BFGS: 29 13:23:19 -241.286767 6.0406 BFGS: 30 13:23:19 -242.359348 5.7220 BFGS: 31 13:23:19 -243.315374 5.3396 BFGS: 32 13:23:19 -244.186621 5.0389 BFGS: 33 13:23:19 -244.953870 4.6050 BFGS: 34 13:23:19 -245.638949 4.2420 BFGS: 35 13:23:19 -246.238363 3.7945 BFGS: 36 13:23:20 -246.770292 3.3636 BFGS: 37 13:23:20 -247.232294 2.9347 BFGS: 38 13:23:20 -247.638324 2.7469 BFGS: 39 13:23:20 -247.996636 3.0019 BFGS: 40 13:23:20 -248.317120 3.4307 BFGS: 41 13:23:20 -248.602095 3.8545 BFGS: 42 13:23:20 -248.858059 4.1501 BFGS: 43 13:23:20 -249.088673 4.4252 BFGS: 44 13:23:20 -249.306091 4.4617 BFGS: 45 13:23:20 -249.517161 4.4204 BFGS: 46 13:23:20 -249.704183 4.1933 BFGS: 47 13:23:20 -249.880663 3.8692 BFGS: 48 13:23:20 -250.047273 3.5017 BFGS: 49 13:23:20 -250.199679 3.1330 BFGS: 50 13:23:20 -250.339416 2.8999 BFGS: 51 13:23:20 -250.463393 2.5872 BFGS: 52 13:23:20 -250.569013 2.1476 BFGS: 53 13:23:21 -250.654842 1.5181 BFGS: 54 13:23:21 -250.719674 1.5492 BFGS: 55 13:23:21 -250.757752 1.1385 BFGS: 56 13:23:21 -250.791236 0.7874 BFGS: 57 13:23:21 -250.818235 0.5442 BFGS: 58 13:23:21 -250.835813 0.4447 BFGS: 59 13:23:21 -250.852766 0.4564 BFGS: 60 13:23:22 -250.864729 0.3505 BFGS: 61 13:23:22 -250.872430 0.3342 BFGS: 62 13:23:22 -250.876094 0.2330 BFGS: 63 13:23:22 -250.878520 0.1931 BFGS: 64 13:23:22 -250.881246 0.2136 BFGS: 65 13:23:22 -250.884675 0.3103 BFGS: 66 13:23:22 -250.890750 0.3742 BFGS: 67 13:23:23 -250.905751 0.5617 BFGS: 68 13:23:23 -250.924604 0.6742 BFGS: 69 13:23:23 -250.963292 0.8685 BFGS: 70 13:23:23 -251.032061 0.8192 BFGS: 71 13:23:23 -251.139224 1.0350 BFGS: 72 13:23:23 -251.287029 1.0325 BFGS: 73 13:23:24 -251.216508 4.1884 BFGS: 74 13:23:24 -251.454874 3.9622 BFGS: 75 13:23:24 -251.692403 3.6627 BFGS: 76 13:23:24 -252.142655 1.4293 BFGS: 77 13:23:24 -252.462428 2.5729 BFGS: 78 13:23:24 -252.780076 4.0274 BFGS: 79 13:23:25 -253.097999 5.5075 BFGS: 80 13:23:25 -253.412906 6.9980 BFGS: 81 13:23:25 -253.715275 8.4639 BFGS: 82 13:23:25 -254.001852 9.8869 BFGS: 83 13:23:25 -254.269656 11.2557 BFGS: 84 13:23:25 -254.520406 12.5576 BFGS: 85 13:23:25 -254.755114 13.7812 BFGS: 86 13:23:26 -254.978256 14.9288 BFGS: 87 13:23:26 -255.192828 15.9958 BFGS: 88 13:23:26 -255.402642 16.9954 BFGS: 89 13:23:26 -255.610428 17.9085 BFGS: 90 13:23:26 -255.817248 18.7873 BFGS: 91 13:23:26 -256.024709 19.5488 BFGS: 92 13:23:26 -256.231947 20.3012 BFGS: 93 13:23:26 -256.444467 20.9290 BFGS: 94 13:23:27 -256.655858 21.5123 BFGS: 95 13:23:27 -256.881194 22.0238 BFGS: 96 13:23:27 -257.094653 22.3930 BFGS: 97 13:23:27 -257.330907 22.7802 BFGS: 98 13:23:27 -257.563211 22.8968 BFGS: 99 13:23:27 -257.813527 23.1062 BFGS: 100 13:23:27 -258.086455 22.8524 BFGS: 101 13:23:27 -258.364022 22.9245 BFGS: 102 13:23:28 -258.689154 22.2523 BFGS: 103 13:23:28 -259.025113 21.9241 BFGS: 104 13:23:28 -259.422201 20.9156 BFGS: 105 13:23:28 -259.851089 20.0645 BFGS: 106 13:23:28 -260.300597 18.6645 BFGS: 107 13:23:28 -260.708999 17.4946 BFGS: 108 13:23:28 -261.167804 16.1729 BFGS: 109 13:23:28 -261.589012 14.8187 BFGS: 110 13:23:28 -261.950706 14.3718 BFGS: 111 13:23:29 -262.270345 14.0937 BFGS: 112 13:23:29 -262.538215 14.1539 BFGS: 113 13:23:29 -262.785309 14.4027 BFGS: 114 13:23:29 -263.000140 14.6668 BFGS: 115 13:23:29 -263.192513 15.0007 BFGS: 116 13:23:29 -263.361196 15.2746 BFGS: 117 13:23:29 -263.515430 15.5063 BFGS: 118 13:23:30 -263.657845 15.6730 BFGS: 119 13:23:30 -263.795807 15.7573 BFGS: 120 13:23:30 -263.930148 15.7951 BFGS: 121 13:23:30 -264.063413 15.7538 BFGS: 122 13:23:30 -264.192145 15.6879 BFGS: 123 13:23:30 -264.318796 15.5650 BFGS: 124 13:23:30 -264.443771 15.4326 BFGS: 125 13:23:31 -264.568819 15.2581 BFGS: 126 13:23:31 -264.692590 15.0847 BFGS: 127 13:23:31 -264.817826 14.8797 BFGS: 128 13:23:31 -264.941447 14.6790 BFGS: 129 13:23:32 -265.067342 14.4552 BFGS: 130 13:23:32 -265.191966 14.2344 BFGS: 131 13:23:32 -265.317957 14.0066 BFGS: 132 13:23:32 -265.443464 13.7744 BFGS: 133 13:23:32 -265.569233 13.5447 BFGS: 134 13:23:32 -265.694664 13.3129 BFGS: 135 13:23:32 -265.819834 13.0838 BFGS: 136 13:23:32 -265.944555 12.8522 BFGS: 137 13:23:32 -266.068965 12.6265 BFGS: 138 13:23:32 -266.192982 12.3961 BFGS: 139 13:23:33 -266.316431 12.1738 BFGS: 140 13:23:33 -266.439131 11.9486 BFGS: 141 13:23:33 -266.561604 11.7330 BFGS: 142 13:23:33 -266.682874 11.5098 BFGS: 143 13:23:34 -266.804370 11.3047 BFGS: 144 13:23:34 -266.923882 11.0838 BFGS: 145 13:23:34 -267.044115 10.8898 BFGS: 146 13:23:34 -267.162216 10.6737 BFGS: 147 13:23:34 -267.280522 10.4845 BFGS: 148 13:23:35 -267.397475 10.2824 BFGS: 149 13:23:35 -267.514245 10.0998 BFGS: 150 13:23:35 -267.630379 9.9073 BFGS: 151 13:23:35 -267.745876 9.7303 BFGS: 152 13:23:35 -267.861672 9.5494 BFGS: 153 13:23:35 -267.975818 9.3840 BFGS: 154 13:23:35 -268.091607 9.2059 BFGS: 155 13:23:36 -268.205072 9.0536 BFGS: 156 13:23:36 -268.320461 8.8835 BFGS: 157 13:23:36 -268.433734 8.7376 BFGS: 158 13:23:36 -268.549080 8.5814 BFGS: 159 13:23:36 -268.662932 8.4386 BFGS: 160 13:23:36 -268.778260 8.2936 BFGS: 161 13:23:37 -268.892354 8.1515 BFGS: 162 13:23:37 -269.007762 8.0220 BFGS: 163 13:23:37 -269.121928 7.8775 BFGS: 164 13:23:37 -269.236757 7.7649 BFGS: 165 13:23:37 -269.350703 7.6157 BFGS: 166 13:23:37 -269.464710 7.5120 BFGS: 167 13:23:37 -269.577697 7.3737 BFGS: 168 13:23:38 -269.690369 7.2666 BFGS: 169 13:23:38 -269.802368 7.1425 BFGS: 170 13:23:38 -269.913202 7.0313 BFGS: 171 13:23:38 -270.022994 6.9154 BFGS: 172 13:23:38 -270.131809 6.8102 BFGS: 173 13:23:38 -270.239489 6.7017 BFGS: 174 13:23:39 -270.345458 6.5969 BFGS: 175 13:23:39 -270.450193 6.4930 BFGS: 176 13:23:39 -270.553051 6.3921 BFGS: 177 13:23:39 -270.654033 6.2920 BFGS: 178 13:23:39 -270.753368 6.1971 BFGS: 179 13:23:39 -270.850808 6.1042 BFGS: 180 13:23:40 -270.946268 6.0124 BFGS: 181 13:23:40 -271.039920 5.9268 BFGS: 182 13:23:40 -271.131665 5.8376 BFGS: 183 13:23:40 -271.221160 5.7557 BFGS: 184 13:23:40 -271.309051 5.6723 BFGS: 185 13:23:41 -271.394421 5.5977 BFGS: 186 13:23:41 -271.478367 5.5170 BFGS: 187 13:23:41 -271.559407 5.4494 BFGS: 188 13:23:41 -271.639496 5.3764 BFGS: 189 13:23:41 -271.716686 5.3133 BFGS: 190 13:23:41 -271.792628 5.2471 BFGS: 191 13:23:42 -271.865775 5.1900 BFGS: 192 13:23:42 -271.937533 5.1286 BFGS: 193 13:23:42 -272.006900 5.0771 BFGS: 194 13:23:42 -272.074601 5.0217 BFGS: 195 13:23:42 -272.139709 4.9757 BFGS: 196 13:23:42 -272.203268 4.9275 BFGS: 197 13:23:42 -272.264399 4.8860 BFGS: 198 13:23:43 -272.324029 4.8381 BFGS: 199 13:23:43 -272.380444 4.7961 BFGS: 200 13:23:43 -272.435658 4.7495 BFGS: 201 13:23:43 -272.486903 4.7057 BFGS: 202 13:23:43 -272.536945 4.6564 BFGS: 203 13:23:43 -272.582212 4.6101 BFGS: 204 13:23:44 -272.625943 4.5563 BFGS: 205 13:23:44 -272.664652 4.4997 BFGS: 206 13:23:44 -272.701454 4.4330 BFGS: 207 13:23:44 -272.734002 4.3584 BFGS: 208 13:23:44 -272.756489 4.2965 BFGS: 209 13:23:44 -272.786546 4.2250 BFGS: 210 13:23:45 -272.809815 4.2126 BFGS: 211 13:23:45 -272.827226 4.2173 BFGS: 212 13:23:45 -272.844068 4.2719 BFGS: 213 13:23:45 -272.863684 4.3098 BFGS: 214 13:23:46 -272.910871 4.3160 BFGS: 215 13:23:46 -272.949287 4.3024 BFGS: 216 13:23:46 -272.984862 4.2463 BFGS: 217 13:23:46 -273.019984 4.1925 BFGS: 218 13:23:46 -273.054926 4.1173 BFGS: 219 13:23:47 -273.090169 4.0431 BFGS: 220 13:23:47 -273.125574 3.9513 BFGS: 221 13:23:47 -273.161333 3.8601 BFGS: 222 13:23:47 -273.197409 3.7557 BFGS: 223 13:23:48 -273.233763 3.6479 BFGS: 224 13:23:48 -273.270220 3.5303 BFGS: 225 13:23:48 -273.307191 3.4074 BFGS: 226 13:23:48 -273.342877 3.2781 BFGS: 227 13:23:48 -273.377223 3.1500 BFGS: 228 13:23:48 -273.410484 3.0165 BFGS: 229 13:23:49 -273.442753 2.8840 BFGS: 230 13:23:49 -273.474091 2.7476 BFGS: 231 13:23:49 -273.504431 2.6105 BFGS: 232 13:23:49 -273.534079 2.4703 BFGS: 233 13:23:50 -273.562901 2.3285 BFGS: 234 13:23:50 -273.591162 2.1839 BFGS: 235 13:23:50 -273.618648 2.0370 BFGS: 236 13:23:50 -273.645497 1.8874 BFGS: 237 13:23:50 -273.671523 1.7346 BFGS: 238 13:23:50 -273.696931 1.5779 BFGS: 239 13:23:51 -273.721476 1.4191 BFGS: 240 13:23:51 -273.745211 1.2546 BFGS: 241 13:23:51 -273.767922 1.0857 BFGS: 242 13:23:51 -273.789592 0.9128 BFGS: 243 13:23:51 -273.809837 0.7305 BFGS: 244 13:23:51 -273.828463 0.5853 BFGS: 245 13:23:51 -273.845063 0.5616 BFGS: 246 13:23:51 -273.858995 0.4979 BFGS: 247 13:23:52 -273.867781 0.4036 BFGS: 248 13:23:52 -273.871466 0.3151 BFGS: 249 13:23:52 -273.877102 0.2005 BFGS: 250 13:23:52 -273.878909 0.1590 BFGS: 251 13:23:52 -273.879300 0.1560 BFGS: 252 13:23:52 -273.879622 0.1466 BFGS: 253 13:23:52 -273.880103 0.1000 BFGS: 254 13:23:52 -273.880311 0.0365 BFGS: 255 13:23:52 -273.880355 0.0188 BFGS: 256 13:23:52 -273.880367 0.0137 BFGS: 257 13:23:52 -273.880372 0.0079 BFGS: 258 13:23:53 -273.880375 0.0038 BFGS: 259 13:23:53 -273.880376 0.0031 BFGS: 260 13:23:53 -273.880376 0.0024 BFGS: 261 13:23:53 -273.880376 0.0011 BFGS: 262 13:23:53 -273.880376 0.0005 BFGS: 263 13:23:53 -273.880376 0.0002 BFGS: 264 13:23:53 -273.880376 0.0001 BFGS: 265 13:23:54 -273.880376 0.0001 BFGS: 266 13:23:54 -273.880376 0.0000 BFGS: 267 13:23:54 -273.880376 0.0000 BFGS: 268 13:23:54 -273.880376 0.0000 BFGS: 269 13:23:54 -273.880376 0.0000 BFGS: 270 13:23:54 -273.880376 0.0000 BFGS: 271 13:23:54 -273.880376 0.0000 BFGS: 272 13:23:55 -273.880376 0.0000 BFGS: 273 13:23:55 -273.880376 0.0000 BFGS: 274 13:23:55 -273.880376 0.0000 BFGS: 275 13:23:55 -273.880376 0.0000 BFGS: 276 13:23:56 -273.880376 0.0000 BFGS: 277 13:23:56 -273.880376 0.0000 BFGS: 278 13:23:56 -273.880376 0.0000 BFGS: 279 13:23:56 -273.880376 0.0000 BFGS: 280 13:23:56 -273.880376 0.0000 BFGS: 281 13:23:57 -273.880376 0.0000 BFGS: 282 13:23:57 -273.880376 0.0000 BFGS: 283 13:23:57 -273.880376 0.0000 BFGS: 284 13:23:57 -273.880376 0.0000 BFGS: 285 13:23:57 -273.880376 0.0000 BFGS: 286 13:23:58 -273.880376 0.0000 BFGS: 287 13:23:58 -273.880376 0.0000 BFGS: 288 13:23:58 -273.880376 0.0000 Minimization converged after 288 steps. Maximum force component: 1.3585743595718087e-08 eV/Angstrom Maximum stress component: 5.616866701023475e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.22292738 0.1779134 0.15239775] [0.77707262 0.8220866 0.84760225] [0.03106558 0.30669486 0.5857069 ] [0.96893442 0.69330514 0.4142931 ] [0.46081486 0.6961415 0.88658083] [0.53918514 0.3038585 0.11341917] [0.15729271 0.56325703 0.96422028] [0.84270729 0.43674297 0.03577972] [0.28909154 0.80762618 0.36585187] [0.71090846 0.19237382 0.63414813] [0.59167967 0.92705158 0.28528223] [0.40832033 0.07294842 0.71471777] [0.33086721 0.42245955 0.52645135] [0.66913279 0.57754045 0.47354865] [0.07963809 0.94952018 0.78786668] [0.92036191 0.05047982 0.21213332]] cellpar = Cell([[6.330919599881629, 0.6260888482268336, 0.5920415645140141], [2.061120080185648, 4.70862392725962, -1.5945035014653164], [-0.6814569474337655, 0.36794293435249925, 5.064267592488982]]) forces = [[ 7.82104926e-09 -9.21149520e-09 -2.28228538e-09] [-7.82104926e-09 9.21149520e-09 2.28228538e-09] [-2.07586313e-09 2.95486630e-10 -1.15243532e-09] [ 2.07586313e-09 -2.95486630e-10 1.15243532e-09] [ 1.75582157e-09 -1.35857436e-08 -2.64713303e-09] [-1.75582157e-09 1.35857436e-08 2.64713303e-09] [-5.26745235e-09 5.55429004e-09 3.09061567e-09] [ 5.26745235e-09 -5.55429004e-09 -3.09061567e-09] [ 4.86568298e-09 8.72002390e-09 3.09989658e-09] [-4.86568298e-09 -8.72002390e-09 -3.09989658e-09] [ 2.73175555e-09 9.77889143e-09 -1.52046228e-09] [-2.73175555e-09 -9.77889143e-09 1.52046228e-09] [-4.00648626e-09 9.73969282e-09 2.51201914e-10] [ 4.00648626e-09 -9.73969282e-09 -2.51201914e-10] [-1.32129802e-09 -6.03585238e-09 -4.08095729e-09] [ 1.32129802e-09 6.03585238e-09 4.08095729e-09]] stress = [ 4.48972194e-10 -4.42382017e-10 2.91263016e-11 3.11916494e-10 -5.61686670e-10 5.74593821e-11] energy per atom = -17.117523519088145 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0