element(s): ['Br', 'F'] AFLOW prototype label: AB3_oC16_36_a_3a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8949', '1.3451458', '1.0505013', '0.84030844', '0.75767489', '0.737769', '0.49831751', '0.63408719', '0.88485547', '0.065199258', '0.58915213'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'F', 'F', 'F'] representative atom coordinates = [[0. 0.84030844 0.75767489] [0. 0.737769 0.49831751] [0. 0.63408719 0.88485547] [0. 0.06519926 0.58915213]] spacegroup = 36 cell = [[5.8949, 0, 0], [0, 7.9295, 0], [0, 0, 6.1926]] ========================================= Step Time Energy fmax BFGS: 0 09:09:23 -26.484697 2.3989 BFGS: 1 09:09:23 -27.038754 2.3897 BFGS: 2 09:09:23 -27.836239 2.3523 BFGS: 3 09:09:23 -28.568552 3.1316 BFGS: 4 09:09:23 -29.159444 4.2685 BFGS: 5 09:09:23 -29.853282 4.5828 BFGS: 6 09:09:23 -30.499283 5.1020 BFGS: 7 09:09:23 -31.502231 3.4582 BFGS: 8 09:09:23 -32.253950 3.0123 BFGS: 9 09:09:23 -32.911249 2.6625 BFGS: 10 09:09:23 -33.458211 2.3875 BFGS: 11 09:09:24 -33.890546 2.2018 BFGS: 12 09:09:24 -34.215448 2.0546 BFGS: 13 09:09:24 -34.445167 1.8567 BFGS: 14 09:09:24 -34.600593 1.5091 BFGS: 15 09:09:24 -34.710478 1.1194 BFGS: 16 09:09:24 -34.805920 0.7053 BFGS: 17 09:09:24 -34.902557 0.9917 BFGS: 18 09:09:24 -35.000531 1.6263 BFGS: 19 09:09:24 -35.073870 1.9462 BFGS: 20 09:09:25 -35.131330 2.1045 BFGS: 21 09:09:25 -35.187903 2.2329 BFGS: 22 09:09:25 -35.248299 2.3257 BFGS: 23 09:09:25 -35.311922 2.4079 BFGS: 24 09:09:25 -35.378492 2.4826 BFGS: 25 09:09:25 -35.446487 2.5505 BFGS: 26 09:09:25 -35.515891 2.6109 BFGS: 27 09:09:25 -35.586204 2.6692 BFGS: 28 09:09:26 -35.656444 2.7201 BFGS: 29 09:09:26 -35.725749 2.7697 BFGS: 30 09:09:26 -35.794478 2.8152 BFGS: 31 09:09:26 -35.862036 2.8618 BFGS: 32 09:09:26 -35.928563 2.9074 BFGS: 33 09:09:26 -35.994236 2.9515 BFGS: 34 09:09:26 -36.058910 2.9948 BFGS: 35 09:09:26 -36.123187 3.0330 BFGS: 36 09:09:26 -36.187650 3.0654 BFGS: 37 09:09:27 -36.251666 3.0971 BFGS: 38 09:09:27 -36.315801 3.1243 BFGS: 39 09:09:27 -36.380407 3.1463 BFGS: 40 09:09:27 -36.445819 3.1630 BFGS: 41 09:09:27 -36.512358 3.1742 BFGS: 42 09:09:27 -36.580336 3.1803 BFGS: 43 09:09:27 -36.650251 3.1814 BFGS: 44 09:09:27 -36.722833 3.1738 BFGS: 45 09:09:27 -36.797446 3.2282 BFGS: 46 09:09:27 -36.874968 3.2976 BFGS: 47 09:09:27 -36.955841 3.3649 BFGS: 48 09:09:27 -37.040557 3.4289 BFGS: 49 09:09:27 -37.128617 3.4906 BFGS: 50 09:09:27 -37.220732 3.5482 BFGS: 51 09:09:27 -37.316943 3.6025 BFGS: 52 09:09:27 -37.417582 3.6541 BFGS: 53 09:09:28 -37.523170 3.7091 BFGS: 54 09:09:28 -37.633898 3.7551 BFGS: 55 09:09:28 -37.750001 3.7987 BFGS: 56 09:09:28 -37.872259 3.8421 BFGS: 57 09:09:28 -38.000633 3.8860 BFGS: 58 09:09:28 -38.135686 3.9233 BFGS: 59 09:09:28 -38.277239 3.9629 BFGS: 60 09:09:28 -38.425967 3.9950 BFGS: 61 09:09:29 -38.581822 4.0248 BFGS: 62 09:09:29 -38.745140 4.0526 BFGS: 63 09:09:29 -38.916273 4.0804 BFGS: 64 09:09:29 -39.095639 4.1047 BFGS: 65 09:09:29 -39.283361 4.1272 BFGS: 66 09:09:29 -39.479725 4.1481 BFGS: 67 09:09:30 -39.685319 4.1685 BFGS: 68 09:09:30 -39.900164 4.1867 BFGS: 69 09:09:30 -40.124446 4.2038 BFGS: 70 09:09:30 -40.358478 4.2201 BFGS: 71 09:09:30 -40.602729 4.2355 BFGS: 72 09:09:30 -40.857131 4.2503 BFGS: 73 09:09:30 -41.122142 4.2649 BFGS: 74 09:09:30 -41.398223 4.2794 BFGS: 75 09:09:30 -41.685225 4.2967 BFGS: 76 09:09:31 -41.983484 4.3115 BFGS: 77 09:09:31 -42.293059 4.3289 BFGS: 78 09:09:31 -42.614540 4.3459 BFGS: 79 09:09:31 -42.948077 4.3654 BFGS: 80 09:09:31 -43.293722 4.3842 BFGS: 81 09:09:31 -43.651583 4.4040 BFGS: 82 09:09:31 -44.022151 4.4311 BFGS: 83 09:09:31 -44.405837 4.4515 BFGS: 84 09:09:31 -44.803075 4.4764 BFGS: 85 09:09:31 -45.214322 4.5515 BFGS: 86 09:09:31 -45.640014 4.6804 BFGS: 87 09:09:31 -46.080599 4.8123 BFGS: 88 09:09:31 -46.536832 4.9481 BFGS: 89 09:09:31 -47.010164 5.0868 BFGS: 90 09:09:31 -47.501064 5.2282 BFGS: 91 09:09:31 -48.010320 5.3735 BFGS: 92 09:09:32 -48.539300 5.5264 BFGS: 93 09:09:32 -49.089165 5.6772 BFGS: 94 09:09:32 -49.661801 5.8357 BFGS: 95 09:09:32 -50.259246 5.9929 BFGS: 96 09:09:32 -50.884139 6.1533 BFGS: 97 09:09:32 -51.539511 6.3210 BFGS: 98 09:09:32 -52.228947 6.4880 BFGS: 99 09:09:32 -52.957287 6.6582 BFGS: 100 09:09:32 -53.730761 6.8385 BFGS: 101 09:09:32 -54.555270 7.0154 BFGS: 102 09:09:32 -55.439522 7.2030 BFGS: 103 09:09:32 -56.391039 7.3899 BFGS: 104 09:09:33 -57.418869 7.5768 BFGS: 105 09:09:33 -58.530213 7.7668 BFGS: 106 09:09:33 -59.724070 7.9596 BFGS: 107 09:09:33 -60.979114 8.1620 BFGS: 108 09:09:33 -62.213427 8.3733 BFGS: 109 09:09:33 -63.330819 8.5807 BFGS: 110 09:09:33 -64.312682 8.7738 BFGS: 111 09:09:33 -65.206874 8.9659 BFGS: 112 09:09:33 -66.055493 9.1586 BFGS: 113 09:09:33 -66.882328 9.3611 BFGS: 114 09:09:33 -67.699490 9.5602 BFGS: 115 09:09:34 -68.512450 9.7517 BFGS: 116 09:09:34 -69.324398 9.9421 BFGS: 117 09:09:34 -70.136585 10.1306 BFGS: 118 09:09:35 -70.917815 10.3203 BFGS: 119 09:09:35 -71.647625 10.4973 BFGS: 120 09:09:35 -72.477391 10.6799 BFGS: 121 09:09:35 -73.373392 10.8607 BFGS: 122 09:09:36 -74.274893 11.0331 BFGS: 123 09:09:36 -75.190361 11.1963 BFGS: 124 09:09:36 -76.122322 11.3506 BFGS: 125 09:09:36 -77.073275 11.4947 BFGS: 126 09:09:36 -78.044537 11.6216 BFGS: 127 09:09:36 -79.040879 11.7327 BFGS: 128 09:09:36 -80.063422 11.8340 BFGS: 129 09:09:36 -81.114923 11.9073 BFGS: 130 09:09:37 -82.202755 11.9640 BFGS: 131 09:09:37 -83.329031 11.9890 BFGS: 132 09:09:37 -84.506540 11.9900 BFGS: 133 09:09:37 -85.741625 11.9576 BFGS: 134 09:09:37 -87.052433 11.8816 BFGS: 135 09:09:37 -88.462761 11.7752 BFGS: 136 09:09:37 -89.992659 11.6082 BFGS: 137 09:09:37 -91.630215 11.4030 BFGS: 138 09:09:37 -93.319705 11.1597 BFGS: 139 09:09:38 -95.071307 10.8989 BFGS: 140 09:09:38 -96.879860 10.6148 BFGS: 141 09:09:38 -98.666134 10.3364 BFGS: 142 09:09:38 -100.414795 10.0935 BFGS: 143 09:09:38 -102.002333 9.8672 BFGS: 144 09:09:38 -103.362922 9.4764 BFGS: 145 09:09:39 -104.585759 8.8477 BFGS: 146 09:09:39 -105.437316 8.1158 BFGS: 147 09:09:39 -106.249556 8.1093 BFGS: 148 09:09:39 -106.799858 8.1412 BFGS: 149 09:09:39 -107.517820 8.1845 BFGS: 150 09:09:40 -107.980024 8.1941 BFGS: 151 09:09:40 -108.489187 8.1858 BFGS: 152 09:09:40 -108.957369 8.1393 BFGS: 153 09:09:40 -109.456519 8.0458 BFGS: 154 09:09:41 -109.971533 7.9060 BFGS: 155 09:09:41 -110.519530 7.7113 BFGS: 156 09:09:41 -111.078781 7.4741 BFGS: 157 09:09:41 -111.669350 7.2018 BFGS: 158 09:09:42 -112.313348 7.5851 BFGS: 159 09:09:42 -113.056109 7.9828 BFGS: 160 09:09:42 -113.914596 8.3404 BFGS: 161 09:09:42 -114.939997 8.5980 BFGS: 162 09:09:42 -116.103395 8.9510 BFGS: 163 09:09:42 -117.463594 9.3775 BFGS: 164 09:09:43 -118.911723 9.4976 BFGS: 165 09:09:43 -120.567247 9.7882 BFGS: 166 09:09:43 -122.178783 9.6124 BFGS: 167 09:09:43 -124.142629 9.9865 BFGS: 168 09:09:44 -126.289252 11.5609 BFGS: 169 09:09:44 -127.960452 9.6767 BFGS: 170 09:09:44 -129.723126 8.8992 BFGS: 171 09:09:45 -131.497546 8.1428 BFGS: 172 09:09:45 -133.257927 7.3464 BFGS: 173 09:09:45 -135.004345 6.9185 BFGS: 174 09:09:45 -136.733527 6.5539 BFGS: 175 09:09:46 -138.447518 6.1773 BFGS: 176 09:09:46 -140.148546 5.7748 BFGS: 177 09:09:47 -141.836795 5.4996 BFGS: 178 09:09:47 -143.503980 5.5931 BFGS: 179 09:09:47 -145.141948 5.6241 BFGS: 180 09:09:48 -146.595753 5.5865 BFGS: 181 09:09:48 -147.836243 5.4665 BFGS: 182 09:09:49 -148.863254 5.2714 BFGS: 183 09:09:49 -149.692073 5.0243 BFGS: 184 09:09:49 -150.356683 4.7466 BFGS: 185 09:09:50 -150.903801 4.8911 BFGS: 186 09:09:50 -151.375574 5.0003 BFGS: 187 09:09:50 -151.803376 5.0525 BFGS: 188 09:09:51 -152.205134 5.0740 BFGS: 189 09:09:51 -152.593247 5.0766 BFGS: 190 09:09:51 -152.954983 5.0730 BFGS: 191 09:09:52 -153.283673 5.0832 BFGS: 192 09:09:52 -153.585904 5.0918 BFGS: 193 09:09:52 -153.864284 5.0624 BFGS: 194 09:09:53 -154.122742 5.0005 BFGS: 195 09:09:53 -154.363066 4.9396 BFGS: 196 09:09:54 -154.589504 4.8585 BFGS: 197 09:09:54 -154.804727 4.8007 BFGS: 198 09:09:55 -155.013561 4.7140 BFGS: 199 09:09:55 -155.217867 4.6712 BFGS: 200 09:09:55 -155.422039 4.9250 BFGS: 201 09:09:55 -155.627444 5.4513 BFGS: 202 09:09:55 -155.834510 5.9749 BFGS: 203 09:09:56 -156.048296 6.4886 BFGS: 204 09:09:57 -156.272328 6.9745 BFGS: 205 09:09:57 -156.511776 7.4546 BFGS: 206 09:09:57 -156.770369 7.9110 BFGS: 207 09:09:58 -157.053325 8.3567 BFGS: 208 09:09:58 -157.366162 8.7911 BFGS: 209 09:09:59 -157.715041 9.2183 BFGS: 210 09:09:59 -158.107325 9.6372 BFGS: 211 09:10:00 -158.551101 10.0618 BFGS: 212 09:10:00 -159.055369 10.4844 BFGS: 213 09:10:00 -159.631904 10.9154 BFGS: 214 09:10:01 -160.293458 11.3519 BFGS: 215 09:10:01 -161.057128 11.8001 BFGS: 216 09:10:01 -161.939144 12.2619 BFGS: 217 09:10:02 -162.962240 12.7524 BFGS: 218 09:10:02 -164.152412 13.2712 BFGS: 219 09:10:03 -165.536980 13.8042 BFGS: 220 09:10:03 -167.144358 14.3415 BFGS: 221 09:10:04 -168.893578 14.8422 BFGS: 222 09:10:04 -170.772247 15.2939 BFGS: 223 09:10:04 -172.747387 15.6463 BFGS: 224 09:10:04 -174.770317 15.8707 BFGS: 225 09:10:04 -176.764709 15.8961 BFGS: 226 09:10:04 -178.650846 15.6353 BFGS: 227 09:10:05 -180.261687 15.0056 BFGS: 228 09:10:05 -181.455353 14.0251 BFGS: 229 09:10:05 -182.212951 12.7823 BFGS: 230 09:10:06 -182.610948 11.4511 BFGS: 231 09:10:06 -182.837959 11.0895 BFGS: 232 09:10:06 -183.364157 10.7856 BFGS: 233 09:10:07 -183.983614 10.8275 BFGS: 234 09:10:07 -184.677278 11.0043 BFGS: 235 09:10:07 -185.425751 11.2154 BFGS: 236 09:10:08 -186.206267 11.3687 BFGS: 237 09:10:08 -187.010820 11.5085 BFGS: 238 09:10:09 -187.822978 11.4721 BFGS: 239 09:10:09 -188.652766 11.3272 BFGS: 240 09:10:09 -189.496987 11.0560 BFGS: 241 09:10:10 -190.352661 10.6421 BFGS: 242 09:10:10 -191.217393 10.0767 BFGS: 243 09:10:11 -192.084594 9.3014 BFGS: 244 09:10:11 -192.952587 8.3135 BFGS: 245 09:10:12 -193.809938 7.0882 BFGS: 246 09:10:12 -194.634407 5.8080 BFGS: 247 09:10:13 -195.397749 5.1326 BFGS: 248 09:10:13 -195.874068 4.3187 BFGS: 249 09:10:14 -196.149636 4.3905 BFGS: 250 09:10:14 -196.519463 4.6822 BFGS: 251 09:10:15 -196.854661 4.3769 BFGS: 252 09:10:15 -197.061240 3.7771 BFGS: 253 09:10:16 -197.243466 3.8494 BFGS: 254 09:10:16 -197.538652 4.2735 BFGS: 255 09:10:17 -197.897551 4.4671 BFGS: 256 09:10:17 -198.417519 4.5322 BFGS: 257 09:10:18 -198.964628 4.2132 BFGS: 258 09:10:18 -199.493576 3.8879 BFGS: 259 09:10:19 -199.973527 3.7782 BFGS: 260 09:10:19 -200.404208 2.7413 BFGS: 261 09:10:19 -200.739229 2.1826 BFGS: 262 09:10:20 -200.948560 2.0427 BFGS: 263 09:10:21 -201.102352 2.3305 BFGS: 264 09:10:21 -201.181488 2.5414 BFGS: 265 09:10:22 -201.198357 2.4785 BFGS: 266 09:10:22 -201.213932 2.4141 BFGS: 267 09:10:22 -201.245873 2.0953 BFGS: 268 09:10:23 -201.291962 1.5035 BFGS: 269 09:10:23 -201.327168 1.0212 BFGS: 270 09:10:24 -201.342627 0.7069 BFGS: 271 09:10:24 -201.344793 0.7203 BFGS: 272 09:10:25 -201.345257 0.7559 BFGS: 273 09:10:25 -201.345418 0.7873 BFGS: 274 09:10:25 -201.345478 0.7943 BFGS: 275 09:10:26 -201.345493 0.7992 BFGS: 276 09:10:27 -201.345494 0.7986 BFGS: 277 09:10:27 -201.345494 0.7973 BFGS: 278 09:10:28 -201.345495 0.7963 BFGS: 279 09:10:28 -201.345499 0.7939 BFGS: 280 09:10:29 -201.345506 0.7904 BFGS: 281 09:10:29 -201.345526 0.7844 BFGS: 282 09:10:29 -201.345579 0.7745 BFGS: 283 09:10:30 -201.345717 0.7578 BFGS: 284 09:10:30 -201.346077 0.7293 BFGS: 285 09:10:31 -201.347008 0.6795 BFGS: 286 09:10:31 -201.349363 0.7343 BFGS: 287 09:10:31 -201.355017 0.8083 BFGS: 288 09:10:31 -201.366941 0.8387 BFGS: 289 09:10:32 -201.385881 0.6817 BFGS: 290 09:10:32 -201.402985 0.3414 BFGS: 291 09:10:33 -201.409587 0.1107 BFGS: 292 09:10:33 -201.410396 0.0198 BFGS: 293 09:10:34 -201.410430 0.0016 BFGS: 294 09:10:34 -201.410430 0.0003 BFGS: 295 09:10:34 -201.410430 0.0000 BFGS: 296 09:10:35 -201.410430 0.0000 BFGS: 297 09:10:35 -201.410430 0.0000 BFGS: 298 09:10:36 -201.410430 0.0000 BFGS: 299 09:10:36 -201.410430 0.0000 BFGS: 300 09:10:36 -201.410430 0.0000 Minimization converged after 300 steps. Maximum force component: 4.218711296742433e-09 eV/Angstrom Maximum stress component: 1.548249988798027e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[3.07847865e-33 9.20016714e-01 9.95000000e-01] [1.99426286e-33 7.99832857e-02 4.95000000e-01] [5.00000000e-01 4.20016714e-01 9.95000000e-01] [5.00000000e-01 5.79983286e-01 4.95000000e-01] [6.62758409e-36 5.00000000e-01 2.45000000e-01] [0.00000000e+00 5.00000000e-01 7.45000000e-01] [5.00000000e-01 1.12296793e-11 2.45000000e-01] [5.00000000e-01 1.00000000e+00 7.45000000e-01] [0.00000000e+00 7.69088281e-01 7.06683293e-01] [1.29949774e-35 2.30911719e-01 2.06683293e-01] [5.00000000e-01 2.69088281e-01 7.06683293e-01] [5.00000000e-01 7.30911719e-01 2.06683293e-01] [0.00000000e+00 2.30911719e-01 7.83316708e-01] [1.76101260e-36 7.69088281e-01 2.83316708e-01] [5.00000000e-01 7.30911719e-01 7.83316708e-01] [5.00000000e-01 2.69088281e-01 2.83316708e-01]] cellpar = Cell([2.18133488676651, 4.031150633656497, 5.365149315374253]) forces = [[ 0.00000000e+00 1.11221402e-09 4.21871130e-09] [ 0.00000000e+00 -1.11221402e-09 4.21871130e-09] [ 0.00000000e+00 1.11221402e-09 4.21871130e-09] [ 0.00000000e+00 -1.11221402e-09 4.21871130e-09] [ 0.00000000e+00 -1.41184757e-09 -2.14694375e-09] [ 0.00000000e+00 1.41184757e-09 -2.14694375e-09] [-4.70522996e-32 -1.41184757e-09 -2.14694375e-09] [ 0.00000000e+00 1.41184757e-09 -2.14694375e-09] [ 0.00000000e+00 8.49874643e-10 -6.64446167e-11] [ 0.00000000e+00 -8.49874643e-10 -6.64446167e-11] [ 0.00000000e+00 8.49874643e-10 -6.64446167e-11] [ 0.00000000e+00 -8.49874643e-10 -6.64446167e-11] [ 0.00000000e+00 3.53616369e-09 -2.00532292e-09] [ 0.00000000e+00 -3.53616369e-09 -2.00532292e-09] [ 0.00000000e+00 3.53616369e-09 -2.00532292e-09] [ 0.00000000e+00 -3.53616369e-09 -2.00532292e-09]] stress = [ 5.63404967e-11 1.54824999e-10 -1.44869079e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -12.588151881149486 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_oC16_36_a_3a, while relaxed is AB3_oC16_63_c_af. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.