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 12:30:13 -26.484697 2.398902 BFGS: 1 12:30:14 -27.038754 2.389726 BFGS: 2 12:30:14 -27.836239 2.352265 BFGS: 3 12:30:14 -28.568552 3.131609 BFGS: 4 12:30:15 -29.159444 4.268532 BFGS: 5 12:30:15 -29.853282 4.582793 BFGS: 6 12:30:16 -30.499283 5.101964 BFGS: 7 12:30:16 -31.502231 3.458225 BFGS: 8 12:30:16 -32.253950 3.012319 BFGS: 9 12:30:17 -32.911249 2.662544 BFGS: 10 12:30:17 -33.458211 2.387526 BFGS: 11 12:30:17 -33.890546 2.201797 BFGS: 12 12:30:18 -34.215448 2.054640 BFGS: 13 12:30:18 -34.445167 1.856672 BFGS: 14 12:30:18 -34.600593 1.509145 BFGS: 15 12:30:19 -34.710478 1.119415 BFGS: 16 12:30:19 -34.805920 0.705306 BFGS: 17 12:30:19 -34.902557 0.991661 BFGS: 18 12:30:20 -35.000531 1.626296 BFGS: 19 12:30:20 -35.073870 1.946173 BFGS: 20 12:30:20 -35.131330 2.104496 BFGS: 21 12:30:21 -35.187903 2.232933 BFGS: 22 12:30:21 -35.248299 2.325716 BFGS: 23 12:30:21 -35.311922 2.407942 BFGS: 24 12:30:22 -35.378492 2.482626 BFGS: 25 12:30:22 -35.446487 2.550503 BFGS: 26 12:30:22 -35.515891 2.610906 BFGS: 27 12:30:23 -35.586204 2.669184 BFGS: 28 12:30:23 -35.656444 2.720087 BFGS: 29 12:30:23 -35.725749 2.769712 BFGS: 30 12:30:24 -35.794478 2.815167 BFGS: 31 12:30:24 -35.862036 2.861844 BFGS: 32 12:30:25 -35.928563 2.907430 BFGS: 33 12:30:25 -35.994236 2.951506 BFGS: 34 12:30:25 -36.058910 2.994813 BFGS: 35 12:30:26 -36.123187 3.032996 BFGS: 36 12:30:26 -36.187650 3.065376 BFGS: 37 12:30:26 -36.251666 3.097138 BFGS: 38 12:30:27 -36.315801 3.124291 BFGS: 39 12:30:27 -36.380407 3.146314 BFGS: 40 12:30:28 -36.445819 3.162966 BFGS: 41 12:30:28 -36.512358 3.174241 BFGS: 42 12:30:28 -36.580336 3.180296 BFGS: 43 12:30:29 -36.650251 3.181406 BFGS: 44 12:30:29 -36.722833 3.173758 BFGS: 45 12:30:30 -36.797446 3.228212 BFGS: 46 12:30:30 -36.874968 3.297592 BFGS: 47 12:30:31 -36.955841 3.364934 BFGS: 48 12:30:31 -37.040557 3.428907 BFGS: 49 12:30:31 -37.128617 3.490646 BFGS: 50 12:30:32 -37.220732 3.548171 BFGS: 51 12:30:32 -37.316943 3.602504 BFGS: 52 12:30:33 -37.417582 3.654148 BFGS: 53 12:30:33 -37.523170 3.709090 BFGS: 54 12:30:34 -37.633898 3.755087 BFGS: 55 12:30:34 -37.750001 3.798746 BFGS: 56 12:30:35 -37.872259 3.842053 BFGS: 57 12:30:35 -38.000633 3.885986 BFGS: 58 12:30:35 -38.135686 3.923302 BFGS: 59 12:30:36 -38.277239 3.962863 BFGS: 60 12:30:36 -38.425967 3.994980 BFGS: 61 12:30:37 -38.581822 4.024821 BFGS: 62 12:30:37 -38.745140 4.052611 BFGS: 63 12:30:38 -38.916273 4.080424 BFGS: 64 12:30:38 -39.095639 4.104663 BFGS: 65 12:30:39 -39.283361 4.127171 BFGS: 66 12:30:40 -39.479725 4.148095 BFGS: 67 12:30:40 -39.685319 4.168529 BFGS: 68 12:30:41 -39.900164 4.186725 BFGS: 69 12:30:41 -40.124446 4.203817 BFGS: 70 12:30:42 -40.358478 4.220087 BFGS: 71 12:30:43 -40.602729 4.235488 BFGS: 72 12:30:43 -40.857131 4.250350 BFGS: 73 12:30:44 -41.122142 4.264880 BFGS: 74 12:30:45 -41.398223 4.279417 BFGS: 75 12:30:45 -41.685225 4.296665 BFGS: 76 12:30:46 -41.983484 4.311508 BFGS: 77 12:30:46 -42.293059 4.328921 BFGS: 78 12:30:47 -42.614540 4.345859 BFGS: 79 12:30:48 -42.948077 4.365389 BFGS: 80 12:30:48 -43.293722 4.384172 BFGS: 81 12:30:49 -43.651583 4.403952 BFGS: 82 12:30:50 -44.022151 4.431139 BFGS: 83 12:30:50 -44.405837 4.451468 BFGS: 84 12:30:51 -44.803075 4.476411 BFGS: 85 12:30:52 -45.214322 4.551525 BFGS: 86 12:30:52 -45.640014 4.680381 BFGS: 87 12:30:53 -46.080599 4.812296 BFGS: 88 12:30:54 -46.536832 4.948140 BFGS: 89 12:30:55 -47.010164 5.086825 BFGS: 90 12:30:55 -47.501064 5.228181 BFGS: 91 12:30:56 -48.010320 5.373491 BFGS: 92 12:30:57 -48.539300 5.526363 BFGS: 93 12:30:57 -49.089165 5.677181 BFGS: 94 12:30:58 -49.661801 5.835720 BFGS: 95 12:30:59 -50.259246 5.992925 BFGS: 96 12:31:00 -50.884139 6.153348 BFGS: 97 12:31:01 -51.539511 6.320991 BFGS: 98 12:31:01 -52.228947 6.487984 BFGS: 99 12:31:02 -52.957287 6.658244 BFGS: 100 12:31:03 -53.730761 6.838453 BFGS: 101 12:31:04 -54.555270 7.015424 BFGS: 102 12:31:05 -55.439522 7.203033 BFGS: 103 12:31:06 -56.391039 7.389939 BFGS: 104 12:31:06 -57.418869 7.576821 BFGS: 105 12:31:07 -58.530213 7.766784 BFGS: 106 12:31:08 -59.724070 7.959592 BFGS: 107 12:31:09 -60.979114 8.161952 BFGS: 108 12:31:09 -62.213427 8.373259 BFGS: 109 12:31:10 -63.330819 8.580705 BFGS: 110 12:31:11 -64.312682 8.773821 BFGS: 111 12:31:12 -65.206874 8.965934 BFGS: 112 12:31:13 -66.055493 9.158565 BFGS: 113 12:31:13 -66.882328 9.361148 BFGS: 114 12:31:14 -67.699490 9.560171 BFGS: 115 12:31:15 -68.512450 9.751717 BFGS: 116 12:31:16 -69.324398 9.942108 BFGS: 117 12:31:17 -70.136585 10.130613 BFGS: 118 12:31:18 -70.917815 10.320335 BFGS: 119 12:31:18 -71.647625 10.497268 BFGS: 120 12:31:19 -72.477391 10.679918 BFGS: 121 12:31:20 -73.373392 10.860729 BFGS: 122 12:31:21 -74.274893 11.033133 BFGS: 123 12:31:21 -75.190361 11.196255 BFGS: 124 12:31:22 -76.122322 11.350576 BFGS: 125 12:31:23 -77.073275 11.494662 BFGS: 126 12:31:24 -78.044537 11.621594 BFGS: 127 12:31:24 -79.040879 11.732740 BFGS: 128 12:31:25 -80.063422 11.833961 BFGS: 129 12:31:26 -81.114923 11.907348 BFGS: 130 12:31:27 -82.202755 11.963961 BFGS: 131 12:31:28 -83.329031 11.988971 BFGS: 132 12:31:29 -84.506540 11.990043 BFGS: 133 12:31:30 -85.741625 11.957647 BFGS: 134 12:31:31 -87.052433 11.881644 BFGS: 135 12:31:32 -88.462761 11.775173 BFGS: 136 12:31:33 -89.992659 11.608209 BFGS: 137 12:31:34 -91.630215 11.402997 BFGS: 138 12:31:35 -93.319705 11.159711 BFGS: 139 12:31:36 -95.071307 10.898946 BFGS: 140 12:31:37 -96.879860 10.614769 BFGS: 141 12:31:38 -98.666134 10.336367 BFGS: 142 12:31:39 -100.414795 10.093521 BFGS: 143 12:31:40 -102.002333 9.867209 BFGS: 144 12:31:41 -103.362922 9.476434 BFGS: 145 12:31:42 -104.585759 8.847662 BFGS: 146 12:31:43 -105.437316 8.115828 BFGS: 147 12:31:44 -106.249556 8.109342 BFGS: 148 12:31:46 -106.799858 8.141233 BFGS: 149 12:31:47 -107.517820 8.184491 BFGS: 150 12:31:48 -107.980024 8.194136 BFGS: 151 12:31:49 -108.489187 8.185798 BFGS: 152 12:31:50 -108.957369 8.139342 BFGS: 153 12:31:51 -109.456519 8.045835 BFGS: 154 12:31:52 -109.971533 7.906007 BFGS: 155 12:31:53 -110.519530 7.711268 BFGS: 156 12:31:55 -111.078781 7.474072 BFGS: 157 12:31:56 -111.669350 7.201786 BFGS: 158 12:31:57 -112.313348 7.585080 BFGS: 159 12:31:58 -113.056109 7.982781 BFGS: 160 12:31:59 -113.914596 8.340389 BFGS: 161 12:32:00 -114.939997 8.597990 BFGS: 162 12:32:01 -116.103395 8.950955 BFGS: 163 12:32:02 -117.463594 9.377534 BFGS: 164 12:32:03 -118.911723 9.497553 BFGS: 165 12:32:04 -120.567247 9.788231 BFGS: 166 12:32:05 -122.178783 9.612400 BFGS: 167 12:32:07 -124.142629 9.986494 BFGS: 168 12:32:08 -126.289252 11.560899 BFGS: 169 12:32:09 -127.960452 9.676721 BFGS: 170 12:32:11 -129.723126 8.899172 BFGS: 171 12:32:12 -131.497546 8.142791 BFGS: 172 12:32:14 -133.257927 7.346365 BFGS: 173 12:32:15 -135.004345 6.918466 BFGS: 174 12:32:16 -136.733527 6.553914 BFGS: 175 12:32:18 -138.447518 6.177282 BFGS: 176 12:32:20 -140.148546 5.774813 BFGS: 177 12:32:21 -141.836795 5.499621 BFGS: 178 12:32:23 -143.503980 5.593123 BFGS: 179 12:32:24 -145.141948 5.624064 BFGS: 180 12:32:25 -146.595753 5.586452 BFGS: 181 12:32:27 -147.836243 5.466505 BFGS: 182 12:32:29 -148.863254 5.271401 BFGS: 183 12:32:30 -149.692073 5.024256 BFGS: 184 12:32:31 -150.356683 4.746581 BFGS: 185 12:32:33 -150.903801 4.891125 BFGS: 186 12:32:35 -151.375574 5.000303 BFGS: 187 12:32:36 -151.803376 5.052502 BFGS: 188 12:32:37 -152.205134 5.074042 BFGS: 189 12:32:39 -152.593247 5.076551 BFGS: 190 12:32:41 -152.954983 5.073037 BFGS: 191 12:32:42 -153.283673 5.083190 BFGS: 192 12:32:44 -153.585904 5.091838 BFGS: 193 12:32:45 -153.864284 5.062448 BFGS: 194 12:32:47 -154.122742 5.000476 BFGS: 195 12:32:48 -154.363066 4.939650 BFGS: 196 12:32:50 -154.589504 4.858541 BFGS: 197 12:32:51 -154.804727 4.800718 BFGS: 198 12:32:53 -155.013561 4.713981 BFGS: 199 12:32:54 -155.217867 4.671245 BFGS: 200 12:32:56 -155.422039 4.924976 BFGS: 201 12:32:57 -155.627444 5.451257 BFGS: 202 12:32:59 -155.834510 5.974948 BFGS: 203 12:33:00 -156.048296 6.488637 BFGS: 204 12:33:02 -156.272328 6.974548 BFGS: 205 12:33:03 -156.511776 7.454615 BFGS: 206 12:33:04 -156.770369 7.910989 BFGS: 207 12:33:06 -157.053325 8.356739 BFGS: 208 12:33:07 -157.366162 8.791089 BFGS: 209 12:33:08 -157.715041 9.218347 BFGS: 210 12:33:10 -158.107325 9.637201 BFGS: 211 12:33:11 -158.551101 10.061777 BFGS: 212 12:33:12 -159.055369 10.484428 BFGS: 213 12:33:13 -159.631904 10.915385 BFGS: 214 12:33:15 -160.293458 11.351889 BFGS: 215 12:33:16 -161.057128 11.800101 BFGS: 216 12:33:17 -161.939144 12.261925 BFGS: 217 12:33:18 -162.962240 12.752416 BFGS: 218 12:33:19 -164.152412 13.271193 BFGS: 219 12:33:21 -165.536980 13.804215 BFGS: 220 12:33:22 -167.144358 14.341518 BFGS: 221 12:33:24 -168.893578 14.842152 BFGS: 222 12:33:25 -170.772247 15.293932 BFGS: 223 12:33:27 -172.747387 15.646258 BFGS: 224 12:33:28 -174.770317 15.870670 BFGS: 225 12:33:30 -176.764709 15.896137 BFGS: 226 12:33:31 -178.650846 15.635258 BFGS: 227 12:33:32 -180.261687 15.005626 BFGS: 228 12:33:33 -181.455353 14.025078 BFGS: 229 12:33:34 -182.212951 12.782321 BFGS: 230 12:33:36 -182.610948 11.451127 BFGS: 231 12:33:37 -182.837959 11.089489 BFGS: 232 12:33:38 -183.364157 10.785565 BFGS: 233 12:33:40 -183.983614 10.827526 BFGS: 234 12:33:41 -184.677278 11.004265 BFGS: 235 12:33:42 -185.425751 11.215439 BFGS: 236 12:33:44 -186.206267 11.368659 BFGS: 237 12:33:45 -187.010820 11.508514 BFGS: 238 12:33:47 -187.822978 11.472054 BFGS: 239 12:33:48 -188.652766 11.327153 BFGS: 240 12:33:50 -189.496987 11.056048 BFGS: 241 12:33:51 -190.352661 10.642071 BFGS: 242 12:33:52 -191.217393 10.076745 BFGS: 243 12:33:54 -192.084594 9.301425 BFGS: 244 12:33:55 -192.952587 8.313466 BFGS: 245 12:33:56 -193.809938 7.088210 BFGS: 246 12:33:58 -194.634407 5.807996 BFGS: 247 12:33:59 -195.397749 5.132597 BFGS: 248 12:34:01 -195.874068 4.318681 BFGS: 249 12:34:02 -196.149636 4.390511 BFGS: 250 12:34:03 -196.519463 4.682222 BFGS: 251 12:34:05 -196.854661 4.376933 BFGS: 252 12:34:06 -197.061240 3.777054 BFGS: 253 12:34:08 -197.243466 3.849394 BFGS: 254 12:34:09 -197.538652 4.273482 BFGS: 255 12:34:10 -197.897551 4.467122 BFGS: 256 12:34:11 -198.417519 4.532250 BFGS: 257 12:34:12 -198.964628 4.213171 BFGS: 258 12:34:14 -199.493576 3.887948 BFGS: 259 12:34:15 -199.973527 3.778197 BFGS: 260 12:34:16 -200.404208 2.741344 BFGS: 261 12:34:18 -200.739229 2.182603 BFGS: 262 12:34:19 -200.948560 2.042722 BFGS: 263 12:34:20 -201.102352 2.330522 BFGS: 264 12:34:22 -201.181488 2.541435 BFGS: 265 12:34:23 -201.198357 2.478522 BFGS: 266 12:34:24 -201.213932 2.414051 BFGS: 267 12:34:26 -201.245873 2.095293 BFGS: 268 12:34:27 -201.291962 1.503475 BFGS: 269 12:34:28 -201.327168 1.021156 BFGS: 270 12:34:29 -201.342627 0.706917 BFGS: 271 12:34:31 -201.344793 0.720294 BFGS: 272 12:34:32 -201.345257 0.755850 BFGS: 273 12:34:33 -201.345418 0.787291 BFGS: 274 12:34:34 -201.345478 0.794278 BFGS: 275 12:34:35 -201.345493 0.799216 BFGS: 276 12:34:36 -201.345494 0.798584 BFGS: 277 12:34:38 -201.345494 0.797270 BFGS: 278 12:34:39 -201.345495 0.796321 BFGS: 279 12:34:41 -201.345499 0.793896 BFGS: 280 12:34:42 -201.345506 0.790430 BFGS: 281 12:34:43 -201.345526 0.784373 BFGS: 282 12:34:45 -201.345579 0.774526 BFGS: 283 12:34:46 -201.345717 0.757825 BFGS: 284 12:34:47 -201.346077 0.729330 BFGS: 285 12:34:49 -201.347008 0.679499 BFGS: 286 12:34:50 -201.349363 0.734261 BFGS: 287 12:34:52 -201.355017 0.808315 BFGS: 288 12:34:53 -201.366941 0.838683 BFGS: 289 12:34:54 -201.385881 0.681733 BFGS: 290 12:34:55 -201.402985 0.341423 BFGS: 291 12:34:57 -201.409587 0.110737 BFGS: 292 12:34:58 -201.410396 0.019811 BFGS: 293 12:34:59 -201.410430 0.001589 BFGS: 294 12:35:00 -201.410430 0.000323 BFGS: 295 12:35:02 -201.410430 0.000050 BFGS: 296 12:35:03 -201.410430 0.000007 BFGS: 297 12:35:04 -201.410430 0.000001 BFGS: 298 12:35:05 -201.410430 0.000000 BFGS: 299 12:35:07 -201.410430 0.000000 BFGS: 300 12:35:08 -201.410430 0.000000 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.