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 15:45:50 -26.484697 2.398902 BFGS: 1 15:45:50 -27.038754 2.389726 BFGS: 2 15:45:50 -27.836239 2.352265 BFGS: 3 15:45:50 -28.568552 3.131609 BFGS: 4 15:45:50 -29.159444 4.268532 BFGS: 5 15:45:50 -29.853282 4.582793 BFGS: 6 15:45:50 -30.499283 5.101964 BFGS: 7 15:45:50 -31.502231 3.458225 BFGS: 8 15:45:50 -32.253950 3.012319 BFGS: 9 15:45:50 -32.911249 2.662544 BFGS: 10 15:45:50 -33.458211 2.387526 BFGS: 11 15:45:50 -33.890546 2.201797 BFGS: 12 15:45:50 -34.215448 2.054640 BFGS: 13 15:45:50 -34.445167 1.856672 BFGS: 14 15:45:50 -34.600593 1.509145 BFGS: 15 15:45:50 -34.710478 1.119415 BFGS: 16 15:45:50 -34.805920 0.705306 BFGS: 17 15:45:50 -34.902557 0.991661 BFGS: 18 15:45:50 -35.000531 1.626296 BFGS: 19 15:45:50 -35.073870 1.946173 BFGS: 20 15:45:50 -35.131330 2.104496 BFGS: 21 15:45:50 -35.187903 2.232933 BFGS: 22 15:45:50 -35.248299 2.325716 BFGS: 23 15:45:50 -35.311922 2.407942 BFGS: 24 15:45:50 -35.378492 2.482626 BFGS: 25 15:45:50 -35.446487 2.550503 BFGS: 26 15:45:50 -35.515891 2.610906 BFGS: 27 15:45:50 -35.586204 2.669184 BFGS: 28 15:45:50 -35.656444 2.720087 BFGS: 29 15:45:51 -35.725749 2.769712 BFGS: 30 15:45:51 -35.794478 2.815167 BFGS: 31 15:45:51 -35.862036 2.861844 BFGS: 32 15:45:51 -35.928563 2.907430 BFGS: 33 15:45:51 -35.994236 2.951506 BFGS: 34 15:45:51 -36.058910 2.994813 BFGS: 35 15:45:51 -36.123187 3.032996 BFGS: 36 15:45:51 -36.187650 3.065376 BFGS: 37 15:45:51 -36.251666 3.097138 BFGS: 38 15:45:51 -36.315801 3.124291 BFGS: 39 15:45:51 -36.380407 3.146314 BFGS: 40 15:45:51 -36.445819 3.162966 BFGS: 41 15:45:51 -36.512358 3.174241 BFGS: 42 15:45:51 -36.580336 3.180296 BFGS: 43 15:45:51 -36.650251 3.181406 BFGS: 44 15:45:51 -36.722833 3.173758 BFGS: 45 15:45:51 -36.797446 3.228212 BFGS: 46 15:45:51 -36.874968 3.297592 BFGS: 47 15:45:51 -36.955841 3.364934 BFGS: 48 15:45:51 -37.040557 3.428907 BFGS: 49 15:45:51 -37.128617 3.490646 BFGS: 50 15:45:51 -37.220732 3.548171 BFGS: 51 15:45:51 -37.316943 3.602504 BFGS: 52 15:45:51 -37.417582 3.654148 BFGS: 53 15:45:51 -37.523170 3.709090 BFGS: 54 15:45:51 -37.633898 3.755087 BFGS: 55 15:45:51 -37.750001 3.798746 BFGS: 56 15:45:51 -37.872259 3.842053 BFGS: 57 15:45:51 -38.000633 3.885986 BFGS: 58 15:45:51 -38.135686 3.923302 BFGS: 59 15:45:51 -38.277239 3.962863 BFGS: 60 15:45:51 -38.425967 3.994980 BFGS: 61 15:45:51 -38.581822 4.024821 BFGS: 62 15:45:51 -38.745140 4.052611 BFGS: 63 15:45:51 -38.916273 4.080424 BFGS: 64 15:45:51 -39.095639 4.104663 BFGS: 65 15:45:51 -39.283361 4.127171 BFGS: 66 15:45:52 -39.479725 4.148095 BFGS: 67 15:45:52 -39.685319 4.168529 BFGS: 68 15:45:52 -39.900164 4.186725 BFGS: 69 15:45:52 -40.124446 4.203817 BFGS: 70 15:45:52 -40.358478 4.220087 BFGS: 71 15:45:52 -40.602729 4.235488 BFGS: 72 15:45:52 -40.857131 4.250350 BFGS: 73 15:45:52 -41.122142 4.264880 BFGS: 74 15:45:53 -41.398223 4.279417 BFGS: 75 15:45:53 -41.685225 4.296665 BFGS: 76 15:45:53 -41.983484 4.311508 BFGS: 77 15:45:53 -42.293059 4.328921 BFGS: 78 15:45:53 -42.614540 4.345859 BFGS: 79 15:45:53 -42.948077 4.365389 BFGS: 80 15:45:54 -43.293722 4.384172 BFGS: 81 15:45:54 -43.651583 4.403952 BFGS: 82 15:45:54 -44.022151 4.431139 BFGS: 83 15:45:54 -44.405837 4.451468 BFGS: 84 15:45:54 -44.803075 4.476411 BFGS: 85 15:45:54 -45.214322 4.551525 BFGS: 86 15:45:54 -45.640014 4.680381 BFGS: 87 15:45:54 -46.080599 4.812296 BFGS: 88 15:45:54 -46.536832 4.948140 BFGS: 89 15:45:54 -47.010164 5.086825 BFGS: 90 15:45:54 -47.501064 5.228181 BFGS: 91 15:45:54 -48.010320 5.373491 BFGS: 92 15:45:55 -48.539300 5.526363 BFGS: 93 15:45:55 -49.089165 5.677181 BFGS: 94 15:45:55 -49.661801 5.835720 BFGS: 95 15:45:55 -50.259246 5.992925 BFGS: 96 15:45:55 -50.884139 6.153348 BFGS: 97 15:45:55 -51.539511 6.320991 BFGS: 98 15:45:55 -52.228947 6.487984 BFGS: 99 15:45:55 -52.957287 6.658244 BFGS: 100 15:45:55 -53.730761 6.838453 BFGS: 101 15:45:55 -54.555270 7.015424 BFGS: 102 15:45:55 -55.439522 7.203033 BFGS: 103 15:45:55 -56.391039 7.389939 BFGS: 104 15:45:55 -57.418869 7.576821 BFGS: 105 15:45:55 -58.530213 7.766784 BFGS: 106 15:45:55 -59.724070 7.959592 BFGS: 107 15:45:55 -60.979114 8.161952 BFGS: 108 15:45:55 -62.213427 8.373259 BFGS: 109 15:45:55 -63.330819 8.580705 BFGS: 110 15:45:56 -64.312682 8.773821 BFGS: 111 15:45:56 -65.206874 8.965934 BFGS: 112 15:45:56 -66.055493 9.158565 BFGS: 113 15:45:56 -66.882328 9.361148 BFGS: 114 15:45:56 -67.699490 9.560171 BFGS: 115 15:45:56 -68.512450 9.751717 BFGS: 116 15:45:56 -69.324398 9.942108 BFGS: 117 15:45:56 -70.136585 10.130613 BFGS: 118 15:45:57 -70.917815 10.320335 BFGS: 119 15:45:57 -71.647625 10.497268 BFGS: 120 15:45:57 -72.477391 10.679918 BFGS: 121 15:45:57 -73.373392 10.860729 BFGS: 122 15:45:57 -74.274893 11.033133 BFGS: 123 15:45:57 -75.190361 11.196255 BFGS: 124 15:45:57 -76.122322 11.350576 BFGS: 125 15:45:57 -77.073275 11.494662 BFGS: 126 15:45:58 -78.044537 11.621594 BFGS: 127 15:45:58 -79.040879 11.732740 BFGS: 128 15:45:58 -80.063422 11.833961 BFGS: 129 15:45:58 -81.114923 11.907348 BFGS: 130 15:45:58 -82.202755 11.963961 BFGS: 131 15:45:58 -83.329031 11.988971 BFGS: 132 15:45:58 -84.506540 11.990043 BFGS: 133 15:45:58 -85.741625 11.957647 BFGS: 134 15:45:59 -87.052433 11.881644 BFGS: 135 15:45:59 -88.462761 11.775173 BFGS: 136 15:45:59 -89.992659 11.608209 BFGS: 137 15:45:59 -91.630215 11.402997 BFGS: 138 15:45:59 -93.319705 11.159711 BFGS: 139 15:45:59 -95.071307 10.898946 BFGS: 140 15:45:59 -96.879860 10.614769 BFGS: 141 15:45:59 -98.666134 10.336367 BFGS: 142 15:46:00 -100.414795 10.093521 BFGS: 143 15:46:00 -102.002333 9.867209 BFGS: 144 15:46:00 -103.362922 9.476434 BFGS: 145 15:46:00 -104.585759 8.847662 BFGS: 146 15:46:00 -105.437316 8.115828 BFGS: 147 15:46:00 -106.249556 8.109342 BFGS: 148 15:46:01 -106.799858 8.141233 BFGS: 149 15:46:01 -107.517820 8.184491 BFGS: 150 15:46:01 -107.980024 8.194136 BFGS: 151 15:46:01 -108.489187 8.185798 BFGS: 152 15:46:02 -108.957369 8.139342 BFGS: 153 15:46:02 -109.456519 8.045835 BFGS: 154 15:46:02 -109.971533 7.906007 BFGS: 155 15:46:02 -110.519530 7.711268 BFGS: 156 15:46:02 -111.078781 7.474072 BFGS: 157 15:46:03 -111.669350 7.201786 BFGS: 158 15:46:03 -112.313348 7.585080 BFGS: 159 15:46:03 -113.056109 7.982781 BFGS: 160 15:46:03 -113.914596 8.340390 BFGS: 161 15:46:03 -114.939997 8.597990 BFGS: 162 15:46:04 -116.103395 8.950955 BFGS: 163 15:46:04 -117.463594 9.377534 BFGS: 164 15:46:04 -118.911723 9.497553 BFGS: 165 15:46:04 -120.567246 9.788232 BFGS: 166 15:46:04 -122.178783 9.612400 BFGS: 167 15:46:04 -124.142629 9.986496 BFGS: 168 15:46:04 -126.289250 11.560883 BFGS: 169 15:46:05 -127.960447 9.676703 BFGS: 170 15:46:05 -129.723122 8.899161 BFGS: 171 15:46:05 -131.497543 8.142786 BFGS: 172 15:46:05 -133.257926 7.346365 BFGS: 173 15:46:05 -135.004344 6.918428 BFGS: 174 15:46:05 -136.733527 6.553878 BFGS: 175 15:46:06 -138.447519 6.177247 BFGS: 176 15:46:06 -140.148547 5.774778 BFGS: 177 15:46:06 -141.836796 5.499646 BFGS: 178 15:46:06 -143.503982 5.593147 BFGS: 179 15:46:07 -145.141950 5.624087 BFGS: 180 15:46:07 -146.595755 5.586473 BFGS: 181 15:46:07 -147.836244 5.466524 BFGS: 182 15:46:07 -148.863253 5.271418 BFGS: 183 15:46:07 -149.692070 5.024271 BFGS: 184 15:46:08 -150.356678 4.746595 BFGS: 185 15:46:08 -150.903795 4.891120 BFGS: 186 15:46:08 -151.375567 5.000296 BFGS: 187 15:46:08 -151.803368 5.052493 BFGS: 188 15:46:09 -152.205126 5.074032 BFGS: 189 15:46:09 -152.593238 5.076540 BFGS: 190 15:46:09 -152.954976 5.073025 BFGS: 191 15:46:09 -153.283667 5.083194 BFGS: 192 15:46:10 -153.585898 5.091839 BFGS: 193 15:46:10 -153.864279 5.062448 BFGS: 194 15:46:10 -154.122736 5.000472 BFGS: 195 15:46:10 -154.363059 4.939646 BFGS: 196 15:46:10 -154.589496 4.858533 BFGS: 197 15:46:11 -154.804718 4.800711 BFGS: 198 15:46:11 -155.013551 4.713969 BFGS: 199 15:46:11 -155.217855 4.671235 BFGS: 200 15:46:11 -155.422026 4.924976 BFGS: 201 15:46:12 -155.627429 5.451258 BFGS: 202 15:46:12 -155.834494 5.974947 BFGS: 203 15:46:12 -156.048279 6.488631 BFGS: 204 15:46:12 -156.272312 6.974535 BFGS: 205 15:46:12 -156.511761 7.454592 BFGS: 206 15:46:13 -156.770359 7.910958 BFGS: 207 15:46:13 -157.053323 8.356699 BFGS: 208 15:46:13 -157.366172 8.791042 BFGS: 209 15:46:13 -157.715070 9.218294 BFGS: 210 15:46:14 -158.107379 9.637144 BFGS: 211 15:46:14 -158.551189 10.061719 BFGS: 212 15:46:14 -159.055502 10.484371 BFGS: 213 15:46:14 -159.632098 10.915335 BFGS: 214 15:46:14 -160.293731 11.351848 BFGS: 215 15:46:14 -161.057504 11.800074 BFGS: 216 15:46:14 -161.939652 12.261920 BFGS: 217 15:46:14 -162.962916 12.752437 BFGS: 218 15:46:14 -164.153303 13.271246 BFGS: 219 15:46:15 -165.538140 13.804303 BFGS: 220 15:46:15 -167.145849 14.341637 BFGS: 221 15:46:15 -168.895264 14.842232 BFGS: 222 15:46:15 -170.774124 15.293947 BFGS: 223 15:46:15 -172.749436 15.646169 BFGS: 224 15:46:15 -174.772496 15.870426 BFGS: 225 15:46:16 -176.766964 15.895652 BFGS: 226 15:46:16 -178.653092 15.634425 BFGS: 227 15:46:16 -180.263618 15.004454 BFGS: 228 15:46:16 -181.456970 14.023617 BFGS: 229 15:46:16 -182.214300 12.780691 BFGS: 230 15:46:17 -182.612132 11.449590 BFGS: 231 15:46:17 -182.839151 11.088717 BFGS: 232 15:46:17 -183.365668 10.785748 BFGS: 233 15:46:18 -183.985368 10.828459 BFGS: 234 15:46:18 -184.679158 11.005666 BFGS: 235 15:46:18 -185.427682 11.217098 BFGS: 236 15:46:18 -186.208196 11.370430 BFGS: 237 15:46:19 -187.012725 11.510320 BFGS: 238 15:46:19 -187.824843 11.473828 BFGS: 239 15:46:19 -188.654585 11.328852 BFGS: 240 15:46:19 -189.498750 11.057628 BFGS: 241 15:46:20 -190.354358 10.643479 BFGS: 242 15:46:20 -191.219013 10.077925 BFGS: 243 15:46:20 -192.086123 9.302307 BFGS: 244 15:46:20 -192.954004 8.313968 BFGS: 245 15:46:20 -193.811220 7.088230 BFGS: 246 15:46:21 -194.635515 5.807229 BFGS: 247 15:46:21 -195.398624 5.131441 BFGS: 248 15:46:21 -195.874587 4.317124 BFGS: 249 15:46:22 -196.150029 4.391754 BFGS: 250 15:46:22 -196.520519 4.682396 BFGS: 251 15:46:22 -196.855344 4.375685 BFGS: 252 15:46:22 -197.061711 3.775135 BFGS: 253 15:46:22 -197.244044 3.850303 BFGS: 254 15:46:22 -197.539370 4.274232 BFGS: 255 15:46:22 -197.898478 4.467315 BFGS: 256 15:46:22 -198.418848 4.531944 BFGS: 257 15:46:23 -198.965812 4.212097 BFGS: 258 15:46:23 -199.494636 3.887680 BFGS: 259 15:46:23 -199.974431 3.776689 BFGS: 260 15:46:24 -200.405014 2.738422 BFGS: 261 15:46:24 -200.739717 2.181202 BFGS: 262 15:46:24 -200.948957 2.043927 BFGS: 263 15:46:25 -201.102569 2.331425 BFGS: 264 15:46:25 -201.181535 2.541977 BFGS: 265 15:46:25 -201.198352 2.478594 BFGS: 266 15:46:25 -201.213959 2.413598 BFGS: 267 15:46:26 -201.246015 2.093319 BFGS: 268 15:46:26 -201.292059 1.501614 BFGS: 269 15:46:26 -201.327249 1.020660 BFGS: 270 15:46:26 -201.342641 0.705980 BFGS: 271 15:46:27 -201.344792 0.720532 BFGS: 272 15:46:27 -201.345254 0.755978 BFGS: 273 15:46:28 -201.345414 0.787421 BFGS: 274 15:46:29 -201.345473 0.794219 BFGS: 275 15:46:29 -201.345487 0.799065 BFGS: 276 15:46:29 -201.345487 0.798331 BFGS: 277 15:46:29 -201.345488 0.798026 BFGS: 278 15:46:30 -201.345488 0.797392 BFGS: 279 15:46:30 -201.345488 0.797221 BFGS: 280 15:46:31 -201.345488 0.796369 BFGS: 281 15:46:31 -201.345489 0.795337 BFGS: 282 15:46:31 -201.345491 0.793435 BFGS: 283 15:46:31 -201.345497 0.790466 BFGS: 284 15:46:32 -201.345511 0.785505 BFGS: 285 15:46:32 -201.345549 0.777350 BFGS: 286 15:46:32 -201.345649 0.763655 BFGS: 287 15:46:32 -201.345910 0.740354 BFGS: 288 15:46:33 -201.346587 0.699825 BFGS: 289 15:46:33 -201.348315 0.687637 BFGS: 290 15:46:33 -201.352553 0.789314 BFGS: 291 15:46:33 -201.361961 0.880221 BFGS: 292 15:46:34 -201.378727 0.861477 BFGS: 293 15:46:34 -201.398270 0.711618 BFGS: 294 15:46:34 -201.408640 0.298209 BFGS: 295 15:46:35 -201.410339 0.044171 BFGS: 296 15:46:35 -201.410428 0.003546 BFGS: 297 15:46:35 -201.410430 0.000485 BFGS: 298 15:46:36 -201.410430 0.000038 BFGS: 299 15:46:36 -201.410430 0.000009 BFGS: 300 15:46:36 -201.410430 0.000001 BFGS: 301 15:46:36 -201.410430 0.000000 BFGS: 302 15:46:37 -201.410430 0.000000 Minimization converged after 302 steps. Maximum force component: 5.688831297012567e-09 eV/Angstrom Maximum stress component: 3.418751977830446e-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 = [[2.46519033e-32 9.20016714e-01 9.95000002e-01] [2.32401014e-33 7.99832857e-02 4.95000002e-01] [5.00000000e-01 4.20016714e-01 9.95000002e-01] [5.00000000e-01 5.79983286e-01 4.95000002e-01] [0.00000000e+00 5.00000000e-01 2.45000002e-01] [1.70299744e-36 5.00000000e-01 7.45000002e-01] [5.00000000e-01 3.33118832e-12 2.45000002e-01] [5.00000000e-01 1.00000000e+00 7.45000002e-01] [0.00000000e+00 7.69088281e-01 7.06683295e-01] [9.02203394e-37 2.30911719e-01 2.06683295e-01] [5.00000000e-01 2.69088281e-01 7.06683295e-01] [5.00000000e-01 7.30911719e-01 2.06683295e-01] [0.00000000e+00 2.30911719e-01 7.83316710e-01] [9.30735534e-36 7.69088281e-01 2.83316710e-01] [5.00000000e-01 7.30911719e-01 7.83316710e-01] [5.00000000e-01 2.69088281e-01 2.83316710e-01]] cellpar = Cell([2.1813348867776674, 4.031150633685832, 5.365149315325355]) forces = [[ 0.00000000e+00 3.76677674e-10 5.68883130e-09] [ 0.00000000e+00 -3.76677674e-10 5.68883130e-09] [ 0.00000000e+00 3.76677674e-10 5.68883130e-09] [-1.07548113e-31 -3.76677674e-10 5.68883130e-09] [-5.37740567e-32 -7.35131671e-10 -9.33842006e-10] [-6.72175708e-33 7.35131671e-10 -9.33842006e-10] [-2.68870283e-32 -7.35131671e-10 -9.33842006e-10] [ 1.34435142e-32 7.35131671e-10 -9.33842006e-10] [ 0.00000000e+00 -1.43812469e-09 -2.35387234e-09] [-2.15096227e-31 1.43812469e-09 -2.35387234e-09] [ 2.68870283e-32 -1.43812469e-09 -2.35387234e-09] [-5.37740567e-32 1.43812469e-09 -2.35387234e-09] [ 5.37740567e-32 1.45167171e-09 -2.40111857e-09] [ 0.00000000e+00 -1.45167171e-09 -2.40111857e-09] [ 5.37740567e-32 1.45167171e-09 -2.40111857e-09] [-2.68870283e-32 -1.45167171e-09 -2.40111857e-09]] stress = [ 3.41875198e-10 7.14632863e-11 -3.20562892e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -12.588151881149606 =============================================== 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.