element(s): ['Cl', 'F'] AFLOW prototype label: AB3_mP32_14_2e_6e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['16.527', '0.27864101', '0.9660616', '151.5305', '0.3880282', '0.99836384', '0.26061872', '0.77383685', '0.40242903', '0.69353711', '0.19087194', '0.89359378', '0.066550978', '0.36680105', '0.25506557', '0.16449655', '0.4056596', '0.71173765', '0.35843066', '0.89415674', '0.48800096', '0.7224931', '0.86480358', '0.67578592', '0.83513801', '0.67879102', '0.11262006', '0.54209872'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'F', 'F', 'F', 'F', 'F', 'F'] representative atom coordinates = [[0.6119718 0.99836384 0.12740948] [0.22616315 0.40242903 0.08029974] [0.80912806 0.89359378 0.12432096] [0.63319895 0.25506557 0.2023045 ] [0.5943404 0.71173765 0.04722894] [0.10584326 0.48800096 0.17166364] [0.13519642 0.67578592 0.02966557] [0.32120898 0.11262006 0.1366923 ]] spacegroup = 14 cell = [[8.0084, 0, 0], [0, 4.6051, 0], [2.866288435624, 0, 15.706710025139]] ========================================= Step Time Energy fmax BFGS: 0 09:09:00 315.027713 34.2045 BFGS: 1 09:09:01 284.396738 29.2292 BFGS: 2 09:09:01 258.411096 26.1784 BFGS: 3 09:09:01 235.776776 23.7507 BFGS: 4 09:09:01 216.933155 21.7609 BFGS: 5 09:09:01 200.902995 20.0915 BFGS: 6 09:09:01 186.895669 18.6260 BFGS: 7 09:09:01 174.308688 17.2968 BFGS: 8 09:09:01 162.753590 16.0638 BFGS: 9 09:09:02 152.018628 14.8950 BFGS: 10 09:09:02 142.480927 13.8309 BFGS: 11 09:09:02 133.829169 12.8348 BFGS: 12 09:09:03 125.777687 11.8760 BFGS: 13 09:09:03 118.313152 10.9565 BFGS: 14 09:09:03 111.700377 10.1072 BFGS: 15 09:09:03 105.884285 9.3361 BFGS: 16 09:09:03 100.778061 9.0415 BFGS: 17 09:09:04 96.282349 8.8494 BFGS: 18 09:09:04 92.295776 8.7379 BFGS: 19 09:09:04 88.728170 8.6325 BFGS: 20 09:09:05 85.504095 8.5262 BFGS: 21 09:09:05 82.558495 8.4216 BFGS: 22 09:09:06 79.841175 8.3167 BFGS: 23 09:09:06 77.310045 8.2126 BFGS: 24 09:09:06 74.932121 8.1072 BFGS: 25 09:09:07 72.680793 8.0007 BFGS: 26 09:09:07 70.534909 7.8951 BFGS: 27 09:09:08 68.478869 7.7867 BFGS: 28 09:09:08 66.497194 7.6780 BFGS: 29 09:09:08 64.582167 7.5692 BFGS: 30 09:09:08 62.725635 7.4592 BFGS: 31 09:09:09 60.922153 7.3486 BFGS: 32 09:09:09 59.166847 7.2405 BFGS: 33 09:09:09 57.457240 7.1295 BFGS: 34 09:09:10 55.790149 7.0188 BFGS: 35 09:09:10 54.163657 6.9087 BFGS: 36 09:09:10 52.576186 6.7990 BFGS: 37 09:09:11 51.027095 6.6901 BFGS: 38 09:09:11 49.515576 6.5820 BFGS: 39 09:09:11 48.040654 6.4756 BFGS: 40 09:09:11 46.601693 6.3713 BFGS: 41 09:09:12 45.197064 6.2680 BFGS: 42 09:09:12 43.827173 6.1665 BFGS: 43 09:09:12 42.491542 6.0669 BFGS: 44 09:09:12 41.188966 5.9699 BFGS: 45 09:09:12 39.918548 5.8740 BFGS: 46 09:09:12 38.678571 5.7853 BFGS: 47 09:09:12 37.469440 5.6934 BFGS: 48 09:09:12 36.289272 5.6038 BFGS: 49 09:09:13 35.136893 5.5149 BFGS: 50 09:09:13 34.010534 5.4295 BFGS: 51 09:09:13 32.909456 5.3471 BFGS: 52 09:09:13 31.832390 5.2659 BFGS: 53 09:09:13 30.778442 5.1872 BFGS: 54 09:09:14 29.746033 5.1100 BFGS: 55 09:09:14 28.734875 5.0349 BFGS: 56 09:09:14 27.746355 4.9618 BFGS: 57 09:09:14 26.781091 4.8892 BFGS: 58 09:09:14 25.837472 4.8209 BFGS: 59 09:09:14 24.914787 4.7537 BFGS: 60 09:09:15 24.011882 4.6884 BFGS: 61 09:09:15 23.127708 4.6248 BFGS: 62 09:09:15 22.261557 4.5630 BFGS: 63 09:09:16 21.412208 4.5023 BFGS: 64 09:09:17 20.579189 4.4433 BFGS: 65 09:09:17 19.761820 4.3926 BFGS: 66 09:09:18 18.959661 4.3439 BFGS: 67 09:09:18 18.171773 4.2956 BFGS: 68 09:09:19 17.397940 4.2477 BFGS: 69 09:09:19 16.637641 4.1998 BFGS: 70 09:09:19 15.890672 4.1535 BFGS: 71 09:09:20 15.156512 4.1061 BFGS: 72 09:09:20 14.435034 4.0584 BFGS: 73 09:09:21 13.725936 4.0108 BFGS: 74 09:09:21 13.028891 3.9634 BFGS: 75 09:09:21 12.343499 3.9174 BFGS: 76 09:09:22 11.669154 3.8731 BFGS: 77 09:09:23 11.006460 3.8256 BFGS: 78 09:09:23 10.355000 3.7783 BFGS: 79 09:09:23 9.714602 3.7311 BFGS: 80 09:09:24 9.085103 3.6846 BFGS: 81 09:09:24 8.465934 3.6378 BFGS: 82 09:09:25 7.856677 3.5920 BFGS: 83 09:09:25 7.257390 3.5487 BFGS: 84 09:09:25 6.668305 3.5030 BFGS: 85 09:09:26 6.088837 3.4575 BFGS: 86 09:09:26 5.519235 3.4106 BFGS: 87 09:09:27 4.959071 3.3649 BFGS: 88 09:09:27 4.407688 3.3196 BFGS: 89 09:09:27 3.865431 3.2773 BFGS: 90 09:09:28 3.332265 3.2369 BFGS: 91 09:09:28 2.808094 3.1975 BFGS: 92 09:09:29 2.292551 3.1588 BFGS: 93 09:09:29 1.785271 3.1201 BFGS: 94 09:09:30 1.286167 3.0820 BFGS: 95 09:09:30 0.795001 3.0445 BFGS: 96 09:09:31 0.311287 3.0074 BFGS: 97 09:09:31 -0.164993 2.9710 BFGS: 98 09:09:32 -0.633863 2.9354 BFGS: 99 09:09:33 -1.095005 2.8998 BFGS: 100 09:09:33 -1.548384 2.8648 BFGS: 101 09:09:34 -1.994462 2.8304 BFGS: 102 09:09:34 -2.433692 2.7985 BFGS: 103 09:09:35 -2.866132 2.7662 BFGS: 104 09:09:36 -3.292020 2.7355 BFGS: 105 09:09:36 -3.711241 2.7028 BFGS: 106 09:09:37 -4.123958 2.6707 BFGS: 107 09:09:38 -4.530311 2.6390 BFGS: 108 09:09:38 -4.930479 2.6077 BFGS: 109 09:09:39 -5.324855 2.5792 BFGS: 110 09:09:40 -5.713419 2.5506 BFGS: 111 09:09:40 -6.096233 2.5207 BFGS: 112 09:09:41 -6.473511 2.4910 BFGS: 113 09:09:42 -6.845332 2.4616 BFGS: 114 09:09:42 -7.211809 2.4327 BFGS: 115 09:09:43 -7.573051 2.4042 BFGS: 116 09:09:43 -7.929160 2.3760 BFGS: 117 09:09:44 -8.280227 2.3482 BFGS: 118 09:09:45 -8.626342 2.3209 BFGS: 119 09:09:45 -8.967627 2.2967 BFGS: 120 09:09:46 -9.304463 2.2706 BFGS: 121 09:09:47 -9.637127 2.2455 BFGS: 122 09:09:47 -9.965290 2.2194 BFGS: 123 09:09:48 -10.288899 2.1935 BFGS: 124 09:09:49 -10.608248 2.1682 BFGS: 125 09:09:49 -10.922934 2.1425 BFGS: 126 09:09:50 -11.233032 2.1172 BFGS: 127 09:09:50 -11.538599 2.0922 BFGS: 128 09:09:51 -11.839686 2.0675 BFGS: 129 09:09:51 -12.136344 2.0430 BFGS: 130 09:09:52 -12.428620 2.0188 BFGS: 131 09:09:53 -12.716570 1.9949 BFGS: 132 09:09:53 -13.000356 1.9712 BFGS: 133 09:09:54 -13.279896 1.9478 BFGS: 134 09:09:54 -13.555223 1.9246 BFGS: 135 09:09:55 -13.826394 1.9021 BFGS: 136 09:09:56 -14.093637 1.8800 BFGS: 137 09:09:56 -14.357237 1.8575 BFGS: 138 09:09:57 -14.616743 1.8354 BFGS: 139 09:09:58 -14.872319 1.8134 BFGS: 140 09:09:58 -15.123863 1.7916 BFGS: 141 09:09:59 -15.371422 1.7700 BFGS: 142 09:10:00 -15.615153 1.7498 BFGS: 143 09:10:00 -15.854988 1.7287 BFGS: 144 09:10:01 -16.091176 1.7093 BFGS: 145 09:10:02 -16.323641 1.6885 BFGS: 146 09:10:02 -16.552302 1.6680 BFGS: 147 09:10:03 -16.777201 1.6477 BFGS: 148 09:10:04 -16.998530 1.6277 BFGS: 149 09:10:04 -17.216235 1.6078 BFGS: 150 09:10:05 -17.430294 1.5882 BFGS: 151 09:10:06 -17.640787 1.5692 BFGS: 152 09:10:06 -17.847735 1.5508 BFGS: 153 09:10:07 -18.051256 1.5327 BFGS: 154 09:10:07 -18.251418 1.5138 BFGS: 155 09:10:08 -18.448117 1.4951 BFGS: 156 09:10:08 -18.641399 1.4766 BFGS: 157 09:10:09 -18.831308 1.4584 BFGS: 158 09:10:10 -19.017891 1.4404 BFGS: 159 09:10:10 -19.201191 1.4226 BFGS: 160 09:10:11 -19.381252 1.4051 BFGS: 161 09:10:12 -19.558120 1.3877 BFGS: 162 09:10:12 -19.731836 1.3705 BFGS: 163 09:10:13 -19.902581 1.3542 BFGS: 164 09:10:13 -20.070423 1.3375 BFGS: 165 09:10:14 -20.235294 1.3224 BFGS: 166 09:10:14 -20.397242 1.3059 BFGS: 167 09:10:15 -20.556330 1.2905 BFGS: 168 09:10:16 -20.712725 1.2767 BFGS: 169 09:10:16 -20.866405 1.2605 BFGS: 170 09:10:17 -21.017218 1.2450 BFGS: 171 09:10:18 -21.165373 1.2295 BFGS: 172 09:10:18 -21.310826 1.2140 BFGS: 173 09:10:19 -21.453591 1.1999 BFGS: 174 09:10:19 -21.593801 1.1845 BFGS: 175 09:10:20 -21.731335 1.1694 BFGS: 176 09:10:20 -21.866263 1.1560 BFGS: 177 09:10:21 -21.998671 1.1410 BFGS: 178 09:10:21 -22.128547 1.1264 BFGS: 179 09:10:22 -22.255936 1.1120 BFGS: 180 09:10:22 -22.380887 1.0978 BFGS: 181 09:10:23 -22.503446 1.0838 BFGS: 182 09:10:23 -22.623716 1.0701 BFGS: 183 09:10:24 -22.741712 1.0563 BFGS: 184 09:10:24 -22.857508 1.0430 BFGS: 185 09:10:25 -22.971129 1.0297 BFGS: 186 09:10:25 -23.082568 1.0164 BFGS: 187 09:10:26 -23.191866 1.0034 BFGS: 188 09:10:26 -23.299157 0.9905 BFGS: 189 09:10:27 -23.404501 0.9777 BFGS: 190 09:10:28 -23.507815 0.9651 BFGS: 191 09:10:28 -23.609138 0.9526 BFGS: 192 09:10:29 -23.708510 0.9403 BFGS: 193 09:10:29 -23.805971 0.9281 BFGS: 194 09:10:30 -23.901557 0.9160 BFGS: 195 09:10:30 -23.995306 0.9041 BFGS: 196 09:10:31 -24.087284 0.8930 BFGS: 197 09:10:32 -24.177625 0.8811 BFGS: 198 09:10:32 -24.266415 0.8798 BFGS: 199 09:10:33 -24.353655 0.8675 BFGS: 200 09:10:33 -24.439248 0.8560 BFGS: 201 09:10:34 -24.523267 0.8443 BFGS: 202 09:10:34 -24.605649 0.8326 BFGS: 203 09:10:35 -24.686508 0.8214 BFGS: 204 09:10:36 -24.765890 0.8101 BFGS: 205 09:10:36 -24.843768 0.7988 BFGS: 206 09:10:37 -24.920109 0.7875 BFGS: 207 09:10:38 -24.994970 0.7778 BFGS: 208 09:10:38 -25.068422 0.7668 BFGS: 209 09:10:39 -25.140465 0.7561 BFGS: 210 09:10:39 -25.211106 0.7451 BFGS: 211 09:10:40 -25.280333 0.7342 BFGS: 212 09:10:40 -25.348168 0.7234 BFGS: 213 09:10:41 -25.414633 0.7127 BFGS: 214 09:10:41 -25.479752 0.7020 BFGS: 215 09:10:42 -25.543607 0.6915 BFGS: 216 09:10:42 -25.606230 0.6810 BFGS: 217 09:10:43 -25.667554 0.6705 BFGS: 218 09:10:43 -25.727597 0.6601 BFGS: 219 09:10:44 -25.786375 0.6498 BFGS: 220 09:10:44 -25.843910 0.6395 BFGS: 221 09:10:45 -25.900309 0.6293 BFGS: 222 09:10:45 -25.955490 0.6191 BFGS: 223 09:10:46 -26.009458 0.6090 BFGS: 224 09:10:46 -26.062225 0.5989 BFGS: 225 09:10:47 -26.113803 0.5889 BFGS: 226 09:10:48 -26.164203 0.5789 BFGS: 227 09:10:48 -26.213503 0.5701 BFGS: 228 09:10:49 -26.261716 0.5600 BFGS: 229 09:10:49 -26.308766 0.5500 BFGS: 230 09:10:50 -26.354661 0.5401 BFGS: 231 09:10:50 -26.399411 0.5302 BFGS: 232 09:10:51 -26.443049 0.5207 BFGS: 233 09:10:51 -26.485566 0.5108 BFGS: 234 09:10:52 -26.526960 0.5010 BFGS: 235 09:10:52 -26.567236 0.4912 BFGS: 236 09:10:52 -26.606400 0.4814 BFGS: 237 09:10:53 -26.644458 0.4717 BFGS: 238 09:10:53 -26.681415 0.4620 BFGS: 239 09:10:54 -26.717277 0.4523 BFGS: 240 09:10:55 -26.752049 0.4427 BFGS: 241 09:10:55 -26.785736 0.4331 BFGS: 242 09:10:56 -26.818343 0.4235 BFGS: 243 09:10:56 -26.849877 0.4139 BFGS: 244 09:10:57 -26.880345 0.4044 BFGS: 245 09:10:58 -26.909812 0.3950 BFGS: 246 09:10:58 -26.938209 0.3856 BFGS: 247 09:10:59 -26.965557 0.3762 BFGS: 248 09:10:59 -26.991895 0.3679 BFGS: 249 09:11:00 -27.017254 0.3586 BFGS: 250 09:11:00 -27.041583 0.3492 BFGS: 251 09:11:01 -27.064938 0.3402 BFGS: 252 09:11:01 -27.087474 0.3325 BFGS: 253 09:11:02 -27.109039 0.3231 BFGS: 254 09:11:02 -27.129596 0.3138 BFGS: 255 09:11:03 -27.149162 0.3046 BFGS: 256 09:11:03 -27.167759 0.2954 BFGS: 257 09:11:03 -27.185407 0.2863 BFGS: 258 09:11:03 -27.202131 0.2773 BFGS: 259 09:11:03 -27.217954 0.2683 BFGS: 260 09:11:03 -27.232906 0.2595 BFGS: 261 09:11:04 -27.247103 0.2507 BFGS: 262 09:11:05 -27.260461 0.2420 BFGS: 263 09:11:05 -27.273036 0.2334 BFGS: 264 09:11:06 -27.284866 0.2249 BFGS: 265 09:11:06 -27.295993 0.2165 BFGS: 266 09:11:07 -27.306465 0.2082 BFGS: 267 09:11:08 -27.316332 0.2010 BFGS: 268 09:11:08 -27.325650 0.1988 BFGS: 269 09:11:09 -27.334481 0.1966 BFGS: 270 09:11:10 -27.342890 0.1944 BFGS: 271 09:11:10 -27.350951 0.1931 BFGS: 272 09:11:11 -27.358741 0.1926 BFGS: 273 09:11:12 -27.366343 0.1920 BFGS: 274 09:11:12 -27.373843 0.1915 BFGS: 275 09:11:13 -27.381342 0.1908 BFGS: 276 09:11:14 -27.389119 0.1902 BFGS: 277 09:11:14 -27.396810 0.1896 BFGS: 278 09:11:15 -27.404634 0.1910 BFGS: 279 09:11:15 -27.412763 0.1943 BFGS: 280 09:11:16 -27.421279 0.1975 BFGS: 281 09:11:16 -27.430257 0.2006 BFGS: 282 09:11:17 -27.439767 0.2037 BFGS: 283 09:11:17 -27.449856 0.2066 BFGS: 284 09:11:18 -27.460443 0.2094 BFGS: 285 09:11:19 -27.471733 0.2122 BFGS: 286 09:11:19 -27.483755 0.2147 BFGS: 287 09:11:19 -27.496536 0.2171 BFGS: 288 09:11:20 -27.510105 0.2193 BFGS: 289 09:11:20 -27.524467 0.2214 BFGS: 290 09:11:21 -27.539817 0.2232 BFGS: 291 09:11:21 -27.556086 0.2248 BFGS: 292 09:11:22 -27.573239 0.2255 BFGS: 293 09:11:22 -27.591162 0.2265 BFGS: 294 09:11:23 -27.609971 0.2272 BFGS: 295 09:11:23 -27.629814 0.2275 BFGS: 296 09:11:23 -27.650338 0.2275 BFGS: 297 09:11:24 -27.672011 0.2271 BFGS: 298 09:11:24 -27.694509 0.2277 BFGS: 299 09:11:25 -27.718268 0.2263 BFGS: 300 09:11:25 -27.743628 0.2240 BFGS: 301 09:11:25 -27.768486 0.2209 BFGS: 302 09:11:26 -27.790976 0.2169 BFGS: 303 09:11:26 -27.811642 0.2130 BFGS: 304 09:11:27 -27.830751 0.2087 BFGS: 305 09:11:27 -27.848705 0.2041 BFGS: 306 09:11:28 -27.865828 0.1992 BFGS: 307 09:11:28 -27.882428 0.1955 BFGS: 308 09:11:28 -27.898505 0.1904 BFGS: 309 09:11:29 -27.914300 0.1851 BFGS: 310 09:11:29 -27.929903 0.1796 BFGS: 311 09:11:30 -27.945421 0.1742 BFGS: 312 09:11:30 -27.960666 0.1707 BFGS: 313 09:11:31 -27.975987 0.1710 BFGS: 314 09:11:31 -27.990992 0.1730 BFGS: 315 09:11:32 -28.006003 0.1741 BFGS: 316 09:11:32 -28.021006 0.1740 BFGS: 317 09:11:33 -28.036007 0.1728 BFGS: 318 09:11:33 -28.051022 0.1704 BFGS: 319 09:11:34 -28.066086 0.1724 BFGS: 320 09:11:34 -28.081259 0.1793 BFGS: 321 09:11:35 -28.096635 0.1858 BFGS: 322 09:11:35 -28.112527 0.1915 BFGS: 323 09:11:36 -28.128445 0.1967 BFGS: 324 09:11:36 -28.145163 0.2009 BFGS: 325 09:11:37 -28.163098 0.2035 BFGS: 326 09:11:37 -28.182848 0.2035 BFGS: 327 09:11:38 -28.200143 0.2004 BFGS: 328 09:11:38 -28.213197 0.1961 BFGS: 329 09:11:39 -28.224572 0.1907 BFGS: 330 09:11:39 -28.234926 0.1849 BFGS: 331 09:11:40 -28.244609 0.1789 BFGS: 332 09:11:40 -28.253785 0.1727 BFGS: 333 09:11:41 -28.262543 0.1665 BFGS: 334 09:11:42 -28.270935 0.1603 BFGS: 335 09:11:42 -28.279000 0.1541 BFGS: 336 09:11:43 -28.286773 0.1480 BFGS: 337 09:11:43 -28.294283 0.1420 BFGS: 338 09:11:44 -28.301563 0.1360 BFGS: 339 09:11:44 -28.308641 0.1301 BFGS: 340 09:11:45 -28.315551 0.1277 BFGS: 341 09:11:45 -28.322322 0.1301 BFGS: 342 09:11:46 -28.328985 0.1324 BFGS: 343 09:11:46 -28.335573 0.1345 BFGS: 344 09:11:47 -28.342116 0.1365 BFGS: 345 09:11:47 -28.348645 0.1383 BFGS: 346 09:11:48 -28.355188 0.1399 BFGS: 347 09:11:48 -28.361774 0.1414 BFGS: 348 09:11:48 -28.368431 0.1426 BFGS: 349 09:11:49 -28.375183 0.1437 BFGS: 350 09:11:49 -28.382056 0.1445 BFGS: 351 09:11:49 -28.389070 0.1451 BFGS: 352 09:11:50 -28.396246 0.1455 BFGS: 353 09:11:50 -28.403601 0.1456 BFGS: 354 09:11:51 -28.411150 0.1455 BFGS: 355 09:11:51 -28.418906 0.1450 BFGS: 356 09:11:51 -28.427032 0.1455 BFGS: 357 09:11:52 -28.435161 0.1445 BFGS: 358 09:11:52 -28.443543 0.1432 BFGS: 359 09:11:52 -28.452172 0.1416 BFGS: 360 09:11:53 -28.461105 0.1413 BFGS: 361 09:11:53 -28.470126 0.1414 BFGS: 362 09:11:54 -28.479386 0.1413 BFGS: 363 09:11:54 -28.488864 0.1409 BFGS: 364 09:11:55 -28.498536 0.1402 BFGS: 365 09:11:55 -28.508376 0.1392 BFGS: 366 09:11:55 -28.517967 0.1380 BFGS: 367 09:11:56 -28.527329 0.1361 BFGS: 368 09:11:56 -28.536279 0.1347 BFGS: 369 09:11:56 -28.545132 0.1329 BFGS: 370 09:11:57 -28.553829 0.1310 BFGS: 371 09:11:57 -28.562363 0.1289 BFGS: 372 09:11:58 -28.570730 0.1267 BFGS: 373 09:11:58 -28.578931 0.1243 BFGS: 374 09:11:58 -28.586972 0.1218 BFGS: 375 09:11:58 -28.594859 0.1192 BFGS: 376 09:11:58 -28.602599 0.1166 BFGS: 377 09:11:59 -28.610264 0.1135 BFGS: 378 09:11:59 -28.617824 0.1113 BFGS: 379 09:11:59 -28.625224 0.1160 BFGS: 380 09:11:59 -28.632498 0.1205 BFGS: 381 09:11:59 -28.639675 0.1249 BFGS: 382 09:11:59 -28.646778 0.1291 BFGS: 383 09:11:59 -28.653829 0.1331 BFGS: 384 09:11:59 -28.660851 0.1369 BFGS: 385 09:11:59 -28.667864 0.1404 BFGS: 386 09:11:59 -28.674892 0.1438 BFGS: 387 09:12:00 -28.681963 0.1469 BFGS: 388 09:12:00 -28.689147 0.1497 BFGS: 389 09:12:00 -28.696407 0.1523 BFGS: 390 09:12:00 -28.703784 0.1546 BFGS: 391 09:12:00 -28.711317 0.1566 BFGS: 392 09:12:00 -28.719052 0.1583 BFGS: 393 09:12:00 -28.727040 0.1597 BFGS: 394 09:12:00 -28.735345 0.1608 BFGS: 395 09:12:00 -28.744030 0.1615 BFGS: 396 09:12:00 -28.753137 0.1620 BFGS: 397 09:12:01 -28.762860 0.1621 BFGS: 398 09:12:01 -28.773363 0.1621 BFGS: 399 09:12:01 -28.784813 0.1636 BFGS: 400 09:12:01 -28.797448 0.1644 BFGS: 401 09:12:01 -28.811595 0.1616 BFGS: 402 09:12:01 -28.826974 0.1660 BFGS: 403 09:12:01 -28.844768 0.1737 BFGS: 404 09:12:01 -28.864923 0.1826 BFGS: 405 09:12:02 -28.890716 0.1947 BFGS: 406 09:12:02 -28.919801 0.2089 BFGS: 407 09:12:02 -28.946440 0.2210 BFGS: 408 09:12:02 -28.972128 0.2300 BFGS: 409 09:12:02 -29.001253 0.2365 BFGS: 410 09:12:02 -29.031080 0.2390 BFGS: 411 09:12:02 -29.060295 0.2379 BFGS: 412 09:12:02 -29.087984 0.2342 BFGS: 413 09:12:03 -29.113120 0.2289 BFGS: 414 09:12:03 -29.136842 0.2252 BFGS: 415 09:12:03 -29.158237 0.2235 BFGS: 416 09:12:03 -29.177632 0.2207 BFGS: 417 09:12:04 -29.195385 0.2172 BFGS: 418 09:12:04 -29.211292 0.2136 BFGS: 419 09:12:05 -29.226333 0.2092 BFGS: 420 09:12:05 -29.240560 0.2044 BFGS: 421 09:12:05 -29.253962 0.1992 BFGS: 422 09:12:06 -29.266779 0.1964 BFGS: 423 09:12:06 -29.280665 0.1897 BFGS: 424 09:12:07 -29.292983 0.1817 BFGS: 425 09:12:07 -29.303883 0.1745 BFGS: 426 09:12:07 -29.314095 0.1674 BFGS: 427 09:12:08 -29.323820 0.1600 BFGS: 428 09:12:08 -29.333137 0.1523 BFGS: 429 09:12:09 -29.342087 0.1443 BFGS: 430 09:12:09 -29.350702 0.1359 BFGS: 431 09:12:09 -29.359007 0.1350 BFGS: 432 09:12:10 -29.367030 0.1377 BFGS: 433 09:12:10 -29.374798 0.1403 BFGS: 434 09:12:11 -29.382342 0.1428 BFGS: 435 09:12:11 -29.389727 0.1454 BFGS: 436 09:12:12 -29.396663 0.1475 BFGS: 437 09:12:12 -29.403863 0.1495 BFGS: 438 09:12:12 -29.411223 0.1511 BFGS: 439 09:12:13 -29.419045 0.1534 BFGS: 440 09:12:13 -29.426619 0.1543 BFGS: 441 09:12:13 -29.436709 0.1538 BFGS: 442 09:12:14 -29.446874 0.1511 BFGS: 443 09:12:15 -29.455114 0.1460 BFGS: 444 09:12:15 -29.463300 0.1401 BFGS: 445 09:12:15 -29.469934 0.1346 BFGS: 446 09:12:16 -29.475807 0.1294 BFGS: 447 09:12:16 -29.481130 0.1250 BFGS: 448 09:12:17 -29.486016 0.1205 BFGS: 449 09:12:17 -29.490545 0.1160 BFGS: 450 09:12:17 -29.494860 0.1111 BFGS: 451 09:12:17 -29.499250 0.1058 BFGS: 452 09:12:18 -29.503929 0.1067 BFGS: 453 09:12:18 -29.509552 0.1095 BFGS: 454 09:12:19 -29.517849 0.1072 BFGS: 455 09:12:19 -29.523842 0.1020 BFGS: 456 09:12:20 -29.528602 0.0966 BFGS: 457 09:12:20 -29.532875 0.0945 BFGS: 458 09:12:20 -29.536933 0.0961 BFGS: 459 09:12:21 -29.540693 0.0979 BFGS: 460 09:12:21 -29.544280 0.0996 BFGS: 461 09:12:21 -29.547762 0.1019 BFGS: 462 09:12:22 -29.551204 0.1057 BFGS: 463 09:12:22 -29.554667 0.1093 BFGS: 464 09:12:22 -29.558212 0.1125 BFGS: 465 09:12:23 -29.561899 0.1152 BFGS: 466 09:12:23 -29.565786 0.1173 BFGS: 467 09:12:23 -29.569927 0.1187 BFGS: 468 09:12:23 -29.574372 0.1195 BFGS: 469 09:12:24 -29.579168 0.1194 BFGS: 470 09:12:25 -29.584360 0.1183 BFGS: 471 09:12:25 -29.589988 0.1161 BFGS: 472 09:12:26 -29.596257 0.1163 BFGS: 473 09:12:26 -29.601909 0.1200 BFGS: 474 09:12:26 -29.608922 0.1266 BFGS: 475 09:12:27 -29.615755 0.1327 BFGS: 476 09:12:27 -29.622247 0.1379 BFGS: 477 09:12:27 -29.628504 0.1421 BFGS: 478 09:12:28 -29.634608 0.1509 BFGS: 479 09:12:28 -29.640619 0.1597 BFGS: 480 09:12:29 -29.646585 0.1674 BFGS: 481 09:12:29 -29.652546 0.1740 BFGS: 482 09:12:30 -29.658531 0.1794 BFGS: 483 09:12:30 -29.664566 0.1834 BFGS: 484 09:12:31 -29.670671 0.1859 BFGS: 485 09:12:31 -29.676859 0.1869 BFGS: 486 09:12:31 -29.683143 0.1861 BFGS: 487 09:12:32 -29.689528 0.1834 BFGS: 488 09:12:32 -29.696016 0.1787 BFGS: 489 09:12:33 -29.702604 0.1717 BFGS: 490 09:12:33 -29.709283 0.1624 BFGS: 491 09:12:34 -29.716040 0.1505 BFGS: 492 09:12:34 -29.722850 0.1357 BFGS: 493 09:12:34 -29.729685 0.1177 BFGS: 494 09:12:35 -29.736501 0.1046 BFGS: 495 09:12:35 -29.743334 0.0920 BFGS: 496 09:12:36 -29.748769 0.0840 BFGS: 497 09:12:36 -29.751830 0.0849 BFGS: 498 09:12:36 -29.754299 0.0805 BFGS: 499 09:12:37 -29.756351 0.0730 BFGS: 500 09:12:37 -29.757972 0.0670 BFGS: 501 09:12:38 -29.759187 0.0669 BFGS: 502 09:12:38 -29.760155 0.0655 BFGS: 503 09:12:39 -29.761103 0.0633 BFGS: 504 09:12:39 -29.762967 0.0616 BFGS: 505 09:12:39 -29.764479 0.0553 BFGS: 506 09:12:40 -29.765547 0.0527 BFGS: 507 09:12:40 -29.766352 0.0490 BFGS: 508 09:12:40 -29.767087 0.0509 BFGS: 509 09:12:41 -29.767734 0.0518 BFGS: 510 09:12:41 -29.768700 0.0511 BFGS: 511 09:12:41 -29.769367 0.0483 BFGS: 512 09:12:42 -29.770392 0.0470 BFGS: 513 09:12:42 -29.771514 0.0495 BFGS: 514 09:12:42 -29.772633 0.0492 BFGS: 515 09:12:43 -29.773543 0.0459 BFGS: 516 09:12:43 -29.774483 0.0414 BFGS: 517 09:12:44 -29.775585 0.0402 BFGS: 518 09:12:44 -29.776635 0.0416 BFGS: 519 09:12:45 -29.777323 0.0398 BFGS: 520 09:12:45 -29.777711 0.0382 BFGS: 521 09:12:45 -29.778175 0.0362 BFGS: 522 09:12:46 -29.779074 0.0337 BFGS: 523 09:12:46 -29.780397 0.0321 BFGS: 524 09:12:46 -29.781887 0.0321 BFGS: 525 09:12:47 -29.782852 0.0311 BFGS: 526 09:12:47 -29.783366 0.0283 BFGS: 527 09:12:48 -29.783794 0.0248 BFGS: 528 09:12:48 -29.784373 0.0245 BFGS: 529 09:12:49 -29.785068 0.0333 BFGS: 530 09:12:49 -29.785759 0.0384 BFGS: 531 09:12:49 -29.786404 0.0369 BFGS: 532 09:12:50 -29.787118 0.0316 BFGS: 533 09:12:50 -29.787840 0.0278 BFGS: 534 09:12:50 -29.788380 0.0249 BFGS: 535 09:12:51 -29.789126 0.0249 BFGS: 536 09:12:51 -29.789383 0.0259 BFGS: 537 09:12:51 -29.790091 0.0267 BFGS: 538 09:12:52 -29.790670 0.0240 BFGS: 539 09:12:52 -29.791453 0.0164 BFGS: 540 09:12:53 -29.791990 0.0126 BFGS: 541 09:12:53 -29.792243 0.0131 BFGS: 542 09:12:53 -29.792322 0.0123 BFGS: 543 09:12:54 -29.792376 0.0109 BFGS: 544 09:12:54 -29.792452 0.0085 BFGS: 545 09:12:54 -29.792550 0.0081 BFGS: 546 09:12:55 -29.792636 0.0076 BFGS: 547 09:12:55 -29.792679 0.0075 BFGS: 548 09:12:55 -29.792698 0.0077 BFGS: 549 09:12:56 -29.792714 0.0078 BFGS: 550 09:12:56 -29.792735 0.0078 BFGS: 551 09:12:56 -29.792758 0.0077 BFGS: 552 09:12:57 -29.792777 0.0074 BFGS: 553 09:12:58 -29.792787 0.0072 BFGS: 554 09:12:59 -29.792793 0.0070 BFGS: 555 09:12:59 -29.792801 0.0069 BFGS: 556 09:13:00 -29.792815 0.0067 BFGS: 557 09:13:00 -29.792842 0.0065 BFGS: 558 09:13:01 -29.792882 0.0063 BFGS: 559 09:13:01 -29.792922 0.0069 BFGS: 560 09:13:02 -29.792945 0.0073 BFGS: 561 09:13:02 -29.792958 0.0070 BFGS: 562 09:13:02 -29.792978 0.0065 BFGS: 563 09:13:03 -29.793019 0.0062 BFGS: 564 09:13:03 -29.793098 0.0064 BFGS: 565 09:13:04 -29.793206 0.0066 BFGS: 566 09:13:04 -29.793292 0.0080 BFGS: 567 09:13:05 -29.793330 0.0090 BFGS: 568 09:13:05 -29.793352 0.0093 BFGS: 569 09:13:05 -29.793389 0.0095 BFGS: 570 09:13:05 -29.793467 0.0099 BFGS: 571 09:13:06 -29.793598 0.0096 BFGS: 572 09:13:06 -29.793729 0.0076 BFGS: 573 09:13:06 -29.793791 0.0045 BFGS: 574 09:13:07 -29.793806 0.0042 BFGS: 575 09:13:07 -29.793813 0.0040 BFGS: 576 09:13:07 -29.793826 0.0037 BFGS: 577 09:13:08 -29.793848 0.0035 BFGS: 578 09:13:08 -29.793872 0.0039 BFGS: 579 09:13:08 -29.793886 0.0041 BFGS: 580 09:13:09 -29.793893 0.0037 BFGS: 581 09:13:09 -29.793899 0.0036 BFGS: 582 09:13:10 -29.793912 0.0034 BFGS: 583 09:13:10 -29.793936 0.0030 BFGS: 584 09:13:10 -29.793968 0.0029 BFGS: 585 09:13:11 -29.793990 0.0027 BFGS: 586 09:13:11 -29.793996 0.0023 BFGS: 587 09:13:12 -29.793997 0.0021 BFGS: 588 09:13:12 -29.793999 0.0023 BFGS: 589 09:13:12 -29.794003 0.0024 BFGS: 590 09:13:13 -29.794007 0.0023 BFGS: 591 09:13:13 -29.794011 0.0019 BFGS: 592 09:13:14 -29.794012 0.0019 BFGS: 593 09:13:14 -29.794012 0.0019 BFGS: 594 09:13:14 -29.794013 0.0019 BFGS: 595 09:13:15 -29.794015 0.0018 BFGS: 596 09:13:15 -29.794019 0.0015 BFGS: 597 09:13:16 -29.794023 0.0014 BFGS: 598 09:13:16 -29.794026 0.0012 BFGS: 599 09:13:16 -29.794027 0.0012 BFGS: 600 09:13:17 -29.794028 0.0012 BFGS: 601 09:13:17 -29.794029 0.0013 BFGS: 602 09:13:18 -29.794031 0.0013 BFGS: 603 09:13:18 -29.794034 0.0013 BFGS: 604 09:13:18 -29.794037 0.0010 BFGS: 605 09:13:19 -29.794039 0.0006 BFGS: 606 09:13:19 -29.794039 0.0004 BFGS: 607 09:13:19 -29.794039 0.0004 BFGS: 608 09:13:19 -29.794039 0.0004 BFGS: 609 09:13:19 -29.794039 0.0005 BFGS: 610 09:13:19 -29.794040 0.0004 BFGS: 611 09:13:20 -29.794040 0.0006 BFGS: 612 09:13:20 -29.794041 0.0006 BFGS: 613 09:13:20 -29.794041 0.0006 BFGS: 614 09:13:20 -29.794041 0.0006 BFGS: 615 09:13:20 -29.794041 0.0005 BFGS: 616 09:13:20 -29.794042 0.0005 BFGS: 617 09:13:20 -29.794042 0.0004 BFGS: 618 09:13:20 -29.794043 0.0003 BFGS: 619 09:13:21 -29.794043 0.0002 BFGS: 620 09:13:21 -29.794043 0.0001 BFGS: 621 09:13:21 -29.794043 0.0001 BFGS: 622 09:13:21 -29.794043 0.0001 BFGS: 623 09:13:21 -29.794043 0.0001 BFGS: 624 09:13:22 -29.794043 0.0001 BFGS: 625 09:13:22 -29.794043 0.0000 BFGS: 626 09:13:23 -29.794043 0.0000 BFGS: 627 09:13:23 -29.794043 0.0000 BFGS: 628 09:13:23 -29.794043 0.0000 BFGS: 629 09:13:24 -29.794043 0.0000 BFGS: 630 09:13:24 -29.794043 0.0000 Minimization converged after 630 steps. Maximum force component: 3.729673047698849e-09 eV/Angstrom Maximum stress component: 3.3307171377625477e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.66616622 0.1318341 0.0701663 ] [0.33383378 0.6318341 0.4298337 ] [0.33383378 0.8681659 0.9298337 ] [0.66616622 0.3681659 0.5701663 ] [0.16616622 0.3681659 0.0701663 ] [0.83383378 0.8681659 0.4298337 ] [0.83383378 0.6318341 0.9298337 ] [0.16616622 0.1318341 0.5701663 ] [0.79722032 0.5901172 0.16591604] [0.20277968 0.0901172 0.33408396] [0.20277968 0.4098828 0.83408396] [0.79722032 0.9098828 0.66591604] [0.57713897 0.8882219 0.2675279 ] [0.42286103 0.3882219 0.2324721 ] [0.42286103 0.1117781 0.7324721 ] [0.57713897 0.6117781 0.7675279 ] [0.51931558 0.63606637 0.07636673] [0.48068442 0.13606637 0.42363327] [0.48068442 0.36393363 0.92363327] [0.51931558 0.86393363 0.57636673] [0.07713897 0.6117781 0.2675279 ] [0.92286103 0.1117781 0.2324721 ] [0.92286103 0.3882219 0.7324721 ] [0.07713897 0.8882219 0.7675279 ] [0.01931558 0.86393363 0.07636673] [0.98068442 0.36393363 0.42363327] [0.98068442 0.13606637 0.92363327] [0.01931558 0.63606637 0.57636673] [0.29722032 0.9098828 0.16591604] [0.70277968 0.4098828 0.33408396] [0.70277968 0.0901172 0.83408396] [0.29722032 0.5901172 0.66591604]] cellpar = Cell([[9.953060204875372, -2.867737199598275e-17, -0.45109306690558953], [-1.552480479672245e-17, 7.607851311006564, 4.85927600914063e-17], [2.7342128085696635, 2.1319914538981453e-16, 20.007606849858128]]) forces = [[ 1.53217172e-09 7.97784755e-11 9.70305161e-10] [-1.53217172e-09 7.97784755e-11 -9.70305161e-10] [-1.53217172e-09 -7.97784755e-11 -9.70305161e-10] [ 1.53217172e-09 -7.97784755e-11 9.70305161e-10] [-3.72321987e-09 1.87235064e-10 -3.65135230e-09] [ 3.72321987e-09 1.87235064e-10 3.65135230e-09] [ 3.72321987e-09 -1.87235064e-10 3.65135230e-09] [-3.72321987e-09 -1.87235064e-10 -3.65135230e-09] [-2.08467249e-09 -1.20031809e-09 -4.34097889e-10] [ 2.08467249e-09 -1.20031809e-09 4.34097889e-10] [ 2.08467249e-09 1.20031809e-09 4.34097889e-10] [-2.08467249e-09 1.20031809e-09 -4.34097889e-10] [-2.06386465e-09 -8.38295955e-10 -1.66868228e-11] [ 2.06386465e-09 -8.38295955e-10 1.66868228e-11] [ 2.06386465e-09 8.38295955e-10 1.66868228e-11] [-2.06386465e-09 8.38295955e-10 -1.66868228e-11] [ 2.60450740e-09 -2.31928298e-09 1.57947023e-09] [-2.60450740e-09 -2.31928298e-09 -1.57947023e-09] [-2.60450740e-09 2.31928298e-09 -1.57947023e-09] [ 2.60450740e-09 2.31928298e-09 1.57947023e-09] [ 2.78564552e-10 1.93036397e-09 1.52375738e-09] [-2.78564552e-10 1.93036397e-09 -1.52375738e-09] [-2.78564552e-10 -1.93036397e-09 -1.52375738e-09] [ 2.78564552e-10 -1.93036397e-09 1.52375738e-09] [-1.78447178e-09 -2.01984844e-09 -1.83886924e-09] [ 1.78447178e-09 -2.01984844e-09 1.83886924e-09] [ 1.78447178e-09 2.01984844e-09 1.83886924e-09] [-1.78447178e-09 2.01984844e-09 -1.83886924e-09] [ 1.32891990e-09 1.17061775e-09 3.72967305e-09] [-1.32891990e-09 1.17061775e-09 -3.72967305e-09] [-1.32891990e-09 -1.17061775e-09 -3.72967305e-09] [ 1.32891990e-09 -1.17061775e-09 3.72967305e-09]] stress = [-2.84095474e-12 -1.49243461e-11 -1.91831004e-12 6.59289995e-29 3.33071714e-11 2.61038213e-29] energy per atom = -0.9310638499308755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_mP32_14_2e_6e, while relaxed is AB3_mP16_14_e_3e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.