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_001 ==== 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 14:02:10 315.027713 34.204480 BFGS: 1 14:02:12 284.396738 29.229171 BFGS: 2 14:02:13 258.411096 26.178397 BFGS: 3 14:02:13 235.776776 23.750736 BFGS: 4 14:02:14 216.933155 21.760912 BFGS: 5 14:02:16 200.902995 20.091495 BFGS: 6 14:02:17 186.895669 18.625956 BFGS: 7 14:02:18 174.308688 17.296772 BFGS: 8 14:02:19 162.753590 16.063789 BFGS: 9 14:02:19 152.018628 14.895025 BFGS: 10 14:02:20 142.480927 13.830899 BFGS: 11 14:02:20 133.829169 12.834765 BFGS: 12 14:02:21 125.777687 11.875995 BFGS: 13 14:02:22 118.313152 10.956545 BFGS: 14 14:02:22 111.700377 10.107229 BFGS: 15 14:02:23 105.884285 9.336057 BFGS: 16 14:02:23 100.778061 9.041532 BFGS: 17 14:02:24 96.282349 8.849446 BFGS: 18 14:02:25 92.295776 8.737920 BFGS: 19 14:02:26 88.728170 8.632472 BFGS: 20 14:02:27 85.504095 8.526209 BFGS: 21 14:02:27 82.558495 8.421600 BFGS: 22 14:02:28 79.841175 8.316677 BFGS: 23 14:02:28 77.310045 8.212594 BFGS: 24 14:02:29 74.932121 8.107196 BFGS: 25 14:02:29 72.680793 8.000695 BFGS: 26 14:02:30 70.534909 7.895065 BFGS: 27 14:02:31 68.478869 7.786667 BFGS: 28 14:02:31 66.497194 7.677959 BFGS: 29 14:02:31 64.582167 7.569167 BFGS: 30 14:02:32 62.725635 7.459180 BFGS: 31 14:02:33 60.922153 7.348560 BFGS: 32 14:02:34 59.166847 7.240505 BFGS: 33 14:02:35 57.457240 7.129523 BFGS: 34 14:02:35 55.790149 7.018769 BFGS: 35 14:02:35 54.163657 6.908718 BFGS: 36 14:02:36 52.576186 6.798974 BFGS: 37 14:02:36 51.027095 6.690122 BFGS: 38 14:02:36 49.515576 6.582047 BFGS: 39 14:02:36 48.040654 6.475649 BFGS: 40 14:02:37 46.601693 6.371301 BFGS: 41 14:02:37 45.197064 6.268035 BFGS: 42 14:02:37 43.827173 6.166477 BFGS: 43 14:02:37 42.491542 6.066937 BFGS: 44 14:02:37 41.188966 5.969925 BFGS: 45 14:02:38 39.918548 5.874020 BFGS: 46 14:02:39 38.678571 5.785277 BFGS: 47 14:02:39 37.469440 5.693393 BFGS: 48 14:02:40 36.289272 5.603846 BFGS: 49 14:02:40 35.136893 5.514901 BFGS: 50 14:02:41 34.010534 5.429491 BFGS: 51 14:02:41 32.909456 5.347145 BFGS: 52 14:02:42 31.832390 5.265905 BFGS: 53 14:02:43 30.778442 5.187218 BFGS: 54 14:02:43 29.746033 5.110019 BFGS: 55 14:02:44 28.734875 5.034936 BFGS: 56 14:02:44 27.746355 4.961843 BFGS: 57 14:02:45 26.781091 4.889190 BFGS: 58 14:02:46 25.837472 4.820850 BFGS: 59 14:02:46 24.914787 4.753694 BFGS: 60 14:02:47 24.011882 4.688379 BFGS: 61 14:02:47 23.127708 4.624799 BFGS: 62 14:02:48 22.261557 4.562965 BFGS: 63 14:02:48 21.412208 4.502295 BFGS: 64 14:02:48 20.579189 4.443349 BFGS: 65 14:02:49 19.761820 4.392564 BFGS: 66 14:02:49 18.959661 4.343939 BFGS: 67 14:02:50 18.171773 4.295614 BFGS: 68 14:02:50 17.397940 4.247722 BFGS: 69 14:02:51 16.637641 4.199792 BFGS: 70 14:02:51 15.890672 4.153488 BFGS: 71 14:02:52 15.156512 4.106080 BFGS: 72 14:02:52 14.435034 4.058388 BFGS: 73 14:02:52 13.725936 4.010805 BFGS: 74 14:02:52 13.028891 3.963433 BFGS: 75 14:02:52 12.343499 3.917392 BFGS: 76 14:02:53 11.669154 3.873118 BFGS: 77 14:02:53 11.006460 3.825624 BFGS: 78 14:02:53 10.355000 3.778276 BFGS: 79 14:02:54 9.714602 3.731068 BFGS: 80 14:02:54 9.085103 3.684598 BFGS: 81 14:02:55 8.465934 3.637836 BFGS: 82 14:02:55 7.856677 3.591992 BFGS: 83 14:02:55 7.257390 3.548718 BFGS: 84 14:02:56 6.668305 3.502982 BFGS: 85 14:02:57 6.088837 3.457501 BFGS: 86 14:02:57 5.519235 3.410553 BFGS: 87 14:02:58 4.959071 3.364945 BFGS: 88 14:02:58 4.407688 3.319626 BFGS: 89 14:02:59 3.865431 3.277274 BFGS: 90 14:02:59 3.332265 3.236873 BFGS: 91 14:02:59 2.808094 3.197478 BFGS: 92 14:03:00 2.292551 3.158843 BFGS: 93 14:03:00 1.785271 3.120140 BFGS: 94 14:03:01 1.286167 3.081978 BFGS: 95 14:03:01 0.795001 3.044527 BFGS: 96 14:03:01 0.311287 3.007372 BFGS: 97 14:03:02 -0.164993 2.970969 BFGS: 98 14:03:02 -0.633863 2.935420 BFGS: 99 14:03:03 -1.095005 2.899784 BFGS: 100 14:03:03 -1.548384 2.864754 BFGS: 101 14:03:03 -1.994462 2.830357 BFGS: 102 14:03:04 -2.433692 2.798545 BFGS: 103 14:03:04 -2.866132 2.766244 BFGS: 104 14:03:04 -3.292020 2.735543 BFGS: 105 14:03:04 -3.711241 2.702841 BFGS: 106 14:03:04 -4.123958 2.670669 BFGS: 107 14:03:04 -4.530311 2.638983 BFGS: 108 14:03:05 -4.930479 2.607699 BFGS: 109 14:03:05 -5.324855 2.579185 BFGS: 110 14:03:05 -5.713419 2.550557 BFGS: 111 14:03:05 -6.096233 2.520747 BFGS: 112 14:03:05 -6.473511 2.490964 BFGS: 113 14:03:05 -6.845332 2.461632 BFGS: 114 14:03:05 -7.211809 2.432706 BFGS: 115 14:03:06 -7.573051 2.404173 BFGS: 116 14:03:06 -7.929160 2.376018 BFGS: 117 14:03:06 -8.280227 2.348217 BFGS: 118 14:03:06 -8.626342 2.320863 BFGS: 119 14:03:06 -8.967627 2.296700 BFGS: 120 14:03:06 -9.304463 2.270648 BFGS: 121 14:03:06 -9.637127 2.245466 BFGS: 122 14:03:06 -9.965290 2.219425 BFGS: 123 14:03:07 -10.288899 2.193465 BFGS: 124 14:03:07 -10.608248 2.168153 BFGS: 125 14:03:07 -10.922934 2.142547 BFGS: 126 14:03:07 -11.233032 2.117237 BFGS: 127 14:03:08 -11.538599 2.092216 BFGS: 128 14:03:08 -11.839686 2.067476 BFGS: 129 14:03:08 -12.136344 2.043013 BFGS: 130 14:03:09 -12.428620 2.018819 BFGS: 131 14:03:09 -12.716570 1.994892 BFGS: 132 14:03:10 -13.000356 1.971220 BFGS: 133 14:03:10 -13.279896 1.947803 BFGS: 134 14:03:10 -13.555223 1.924638 BFGS: 135 14:03:11 -13.826394 1.902064 BFGS: 136 14:03:12 -14.093637 1.879999 BFGS: 137 14:03:12 -14.357237 1.857480 BFGS: 138 14:03:13 -14.616743 1.835417 BFGS: 139 14:03:13 -14.872319 1.813354 BFGS: 140 14:03:14 -15.123863 1.791556 BFGS: 141 14:03:14 -15.371422 1.769995 BFGS: 142 14:03:15 -15.615153 1.749836 BFGS: 143 14:03:15 -15.854988 1.728680 BFGS: 144 14:03:16 -16.091176 1.709310 BFGS: 145 14:03:16 -16.323641 1.688536 BFGS: 146 14:03:17 -16.552302 1.667996 BFGS: 147 14:03:17 -16.777201 1.647700 BFGS: 148 14:03:18 -16.998530 1.627668 BFGS: 149 14:03:19 -17.216235 1.607810 BFGS: 150 14:03:19 -17.430294 1.588191 BFGS: 151 14:03:20 -17.640787 1.569214 BFGS: 152 14:03:20 -17.847735 1.550791 BFGS: 153 14:03:21 -18.051256 1.532667 BFGS: 154 14:03:21 -18.251418 1.513760 BFGS: 155 14:03:22 -18.448117 1.495082 BFGS: 156 14:03:22 -18.641399 1.476633 BFGS: 157 14:03:22 -18.831308 1.458410 BFGS: 158 14:03:23 -19.017891 1.440407 BFGS: 159 14:03:23 -19.201191 1.422622 BFGS: 160 14:03:24 -19.381252 1.405052 BFGS: 161 14:03:25 -19.558120 1.387692 BFGS: 162 14:03:25 -19.731836 1.370542 BFGS: 163 14:03:26 -19.902581 1.354231 BFGS: 164 14:03:26 -20.070423 1.337526 BFGS: 165 14:03:27 -20.235294 1.322377 BFGS: 166 14:03:27 -20.397242 1.305860 BFGS: 167 14:03:28 -20.556330 1.290506 BFGS: 168 14:03:28 -20.712725 1.276729 BFGS: 169 14:03:29 -20.866405 1.260541 BFGS: 170 14:03:29 -21.017218 1.244978 BFGS: 171 14:03:30 -21.165373 1.229452 BFGS: 172 14:03:30 -21.310826 1.213999 BFGS: 173 14:03:31 -21.453591 1.199871 BFGS: 174 14:03:31 -21.593801 1.184534 BFGS: 175 14:03:32 -21.731335 1.169427 BFGS: 176 14:03:32 -21.866263 1.155998 BFGS: 177 14:03:32 -21.998671 1.141036 BFGS: 178 14:03:33 -22.128547 1.126436 BFGS: 179 14:03:33 -22.255936 1.112025 BFGS: 180 14:03:34 -22.380887 1.097799 BFGS: 181 14:03:34 -22.503446 1.083756 BFGS: 182 14:03:34 -22.623716 1.070056 BFGS: 183 14:03:35 -22.741712 1.056334 BFGS: 184 14:03:35 -22.857508 1.043048 BFGS: 185 14:03:36 -22.971129 1.029662 BFGS: 186 14:03:37 -23.082568 1.016442 BFGS: 187 14:03:37 -23.191866 1.003381 BFGS: 188 14:03:37 -23.299157 0.990513 BFGS: 189 14:03:38 -23.404501 0.977745 BFGS: 190 14:03:38 -23.507815 0.965124 BFGS: 191 14:03:39 -23.609138 0.952648 BFGS: 192 14:03:39 -23.708510 0.940311 BFGS: 193 14:03:40 -23.805971 0.928110 BFGS: 194 14:03:41 -23.901557 0.916039 BFGS: 195 14:03:41 -23.995306 0.904096 BFGS: 196 14:03:42 -24.087284 0.892954 BFGS: 197 14:03:42 -24.177625 0.881131 BFGS: 198 14:03:43 -24.266415 0.879763 BFGS: 199 14:03:43 -24.353655 0.867483 BFGS: 200 14:03:44 -24.439248 0.856050 BFGS: 201 14:03:44 -24.523267 0.844276 BFGS: 202 14:03:45 -24.605649 0.832610 BFGS: 203 14:03:45 -24.686508 0.821352 BFGS: 204 14:03:45 -24.765890 0.810122 BFGS: 205 14:03:46 -24.843768 0.798776 BFGS: 206 14:03:46 -24.920109 0.787547 BFGS: 207 14:03:47 -24.994970 0.777802 BFGS: 208 14:03:47 -25.068422 0.766753 BFGS: 209 14:03:47 -25.140465 0.756110 BFGS: 210 14:03:48 -25.211106 0.745135 BFGS: 211 14:03:48 -25.280333 0.734242 BFGS: 212 14:03:49 -25.348168 0.723433 BFGS: 213 14:03:49 -25.414633 0.712704 BFGS: 214 14:03:50 -25.479752 0.702049 BFGS: 215 14:03:50 -25.543607 0.691468 BFGS: 216 14:03:51 -25.606230 0.680953 BFGS: 217 14:03:51 -25.667554 0.670503 BFGS: 218 14:03:52 -25.727597 0.660114 BFGS: 219 14:03:52 -25.786375 0.649783 BFGS: 220 14:03:53 -25.843910 0.639530 BFGS: 221 14:03:53 -25.900309 0.629317 BFGS: 222 14:03:53 -25.955490 0.619140 BFGS: 223 14:03:54 -26.009458 0.609009 BFGS: 224 14:03:54 -26.062225 0.598921 BFGS: 225 14:03:55 -26.113803 0.588876 BFGS: 226 14:03:55 -26.164203 0.578870 BFGS: 227 14:03:55 -26.213503 0.570074 BFGS: 228 14:03:56 -26.261716 0.560038 BFGS: 229 14:03:56 -26.308766 0.550044 BFGS: 230 14:03:57 -26.354661 0.540086 BFGS: 231 14:03:57 -26.399411 0.530194 BFGS: 232 14:03:57 -26.443049 0.520704 BFGS: 233 14:03:57 -26.485566 0.510801 BFGS: 234 14:03:57 -26.526960 0.500973 BFGS: 235 14:03:57 -26.567236 0.491177 BFGS: 236 14:03:57 -26.606400 0.481413 BFGS: 237 14:03:57 -26.644458 0.471681 BFGS: 238 14:03:57 -26.681415 0.461980 BFGS: 239 14:03:57 -26.717277 0.452309 BFGS: 240 14:03:58 -26.752049 0.442670 BFGS: 241 14:03:58 -26.785736 0.433060 BFGS: 242 14:03:59 -26.818343 0.423482 BFGS: 243 14:03:59 -26.849877 0.413935 BFGS: 244 14:04:00 -26.880345 0.404440 BFGS: 245 14:04:00 -26.909812 0.395013 BFGS: 246 14:04:01 -26.938209 0.385564 BFGS: 247 14:04:01 -26.965557 0.376154 BFGS: 248 14:04:02 -26.991895 0.367930 BFGS: 249 14:04:02 -27.017254 0.358568 BFGS: 250 14:04:03 -27.041583 0.349224 BFGS: 251 14:04:03 -27.064938 0.340170 BFGS: 252 14:04:04 -27.087474 0.332476 BFGS: 253 14:04:04 -27.109039 0.323083 BFGS: 254 14:04:05 -27.129596 0.313791 BFGS: 255 14:04:05 -27.149162 0.304564 BFGS: 256 14:04:06 -27.167759 0.295402 BFGS: 257 14:04:06 -27.185407 0.286309 BFGS: 258 14:04:07 -27.202131 0.277289 BFGS: 259 14:04:07 -27.217954 0.268344 BFGS: 260 14:04:08 -27.232906 0.259479 BFGS: 261 14:04:08 -27.247103 0.250722 BFGS: 262 14:04:09 -27.260461 0.242025 BFGS: 263 14:04:09 -27.273036 0.233421 BFGS: 264 14:04:09 -27.284866 0.224917 BFGS: 265 14:04:09 -27.295993 0.216519 BFGS: 266 14:04:09 -27.306465 0.208234 BFGS: 267 14:04:09 -27.316332 0.200954 BFGS: 268 14:04:09 -27.325650 0.198802 BFGS: 269 14:04:10 -27.334481 0.196608 BFGS: 270 14:04:10 -27.342890 0.194380 BFGS: 271 14:04:10 -27.350951 0.193110 BFGS: 272 14:04:11 -27.358741 0.192588 BFGS: 273 14:04:11 -27.366343 0.192034 BFGS: 274 14:04:12 -27.373843 0.191451 BFGS: 275 14:04:12 -27.381342 0.190841 BFGS: 276 14:04:13 -27.389119 0.190185 BFGS: 277 14:04:13 -27.396810 0.189586 BFGS: 278 14:04:14 -27.404634 0.190956 BFGS: 279 14:04:14 -27.412763 0.194259 BFGS: 280 14:04:14 -27.421279 0.197492 BFGS: 281 14:04:15 -27.430257 0.200643 BFGS: 282 14:04:15 -27.439767 0.203691 BFGS: 283 14:04:16 -27.449856 0.206594 BFGS: 284 14:04:16 -27.460443 0.209444 BFGS: 285 14:04:16 -27.471733 0.212154 BFGS: 286 14:04:17 -27.483755 0.214714 BFGS: 287 14:04:17 -27.496536 0.217112 BFGS: 288 14:04:18 -27.510105 0.219320 BFGS: 289 14:04:18 -27.524467 0.221400 BFGS: 290 14:04:19 -27.539817 0.223225 BFGS: 291 14:04:20 -27.556086 0.224773 BFGS: 292 14:04:20 -27.573239 0.225496 BFGS: 293 14:04:20 -27.591162 0.226461 BFGS: 294 14:04:21 -27.609971 0.227189 BFGS: 295 14:04:21 -27.629814 0.227465 BFGS: 296 14:04:22 -27.650338 0.227485 BFGS: 297 14:04:22 -27.672011 0.227053 BFGS: 298 14:04:23 -27.694509 0.227693 BFGS: 299 14:04:24 -27.718268 0.226260 BFGS: 300 14:04:24 -27.743628 0.223982 BFGS: 301 14:04:24 -27.768486 0.220912 BFGS: 302 14:04:25 -27.790976 0.216947 BFGS: 303 14:04:25 -27.811642 0.213027 BFGS: 304 14:04:25 -27.830751 0.208715 BFGS: 305 14:04:26 -27.848705 0.204076 BFGS: 306 14:04:26 -27.865828 0.199161 BFGS: 307 14:04:26 -27.882428 0.195529 BFGS: 308 14:04:26 -27.898505 0.190364 BFGS: 309 14:04:26 -27.914300 0.185055 BFGS: 310 14:04:27 -27.929903 0.179641 BFGS: 311 14:04:27 -27.945421 0.174192 BFGS: 312 14:04:28 -27.960666 0.170742 BFGS: 313 14:04:28 -27.975987 0.170984 BFGS: 314 14:04:28 -27.990992 0.173036 BFGS: 315 14:04:28 -28.006003 0.174065 BFGS: 316 14:04:29 -28.021006 0.174025 BFGS: 317 14:04:29 -28.036007 0.172848 BFGS: 318 14:04:30 -28.051022 0.170443 BFGS: 319 14:04:30 -28.066086 0.172395 BFGS: 320 14:04:31 -28.081259 0.179268 BFGS: 321 14:04:31 -28.096635 0.185792 BFGS: 322 14:04:31 -28.112527 0.191460 BFGS: 323 14:04:32 -28.128445 0.196710 BFGS: 324 14:04:32 -28.145163 0.200893 BFGS: 325 14:04:33 -28.163098 0.203466 BFGS: 326 14:04:33 -28.182848 0.203488 BFGS: 327 14:04:33 -28.200143 0.200411 BFGS: 328 14:04:34 -28.213197 0.196091 BFGS: 329 14:04:34 -28.224572 0.190748 BFGS: 330 14:04:35 -28.234926 0.184945 BFGS: 331 14:04:35 -28.244609 0.178907 BFGS: 332 14:04:35 -28.253785 0.172746 BFGS: 333 14:04:35 -28.262543 0.166534 BFGS: 334 14:04:36 -28.270935 0.160319 BFGS: 335 14:04:36 -28.279000 0.154136 BFGS: 336 14:04:37 -28.286773 0.148008 BFGS: 337 14:04:37 -28.294283 0.141955 BFGS: 338 14:04:38 -28.301563 0.135990 BFGS: 339 14:04:38 -28.308641 0.130123 BFGS: 340 14:04:39 -28.315551 0.127673 BFGS: 341 14:04:39 -28.322322 0.130098 BFGS: 342 14:04:40 -28.328985 0.132383 BFGS: 343 14:04:40 -28.335573 0.134519 BFGS: 344 14:04:40 -28.342116 0.136497 BFGS: 345 14:04:40 -28.348645 0.138308 BFGS: 346 14:04:40 -28.355188 0.139942 BFGS: 347 14:04:41 -28.361774 0.141391 BFGS: 348 14:04:41 -28.368431 0.142646 BFGS: 349 14:04:41 -28.375183 0.143695 BFGS: 350 14:04:41 -28.382056 0.144530 BFGS: 351 14:04:41 -28.389070 0.145138 BFGS: 352 14:04:41 -28.396246 0.145508 BFGS: 353 14:04:41 -28.403601 0.145629 BFGS: 354 14:04:41 -28.411150 0.145487 BFGS: 355 14:04:41 -28.418906 0.144954 BFGS: 356 14:04:41 -28.427032 0.145463 BFGS: 357 14:04:41 -28.435161 0.144470 BFGS: 358 14:04:42 -28.443543 0.143201 BFGS: 359 14:04:42 -28.452172 0.141640 BFGS: 360 14:04:42 -28.461105 0.141322 BFGS: 361 14:04:42 -28.470126 0.141420 BFGS: 362 14:04:42 -28.479386 0.141270 BFGS: 363 14:04:42 -28.488864 0.140862 BFGS: 364 14:04:42 -28.498536 0.140184 BFGS: 365 14:04:42 -28.508376 0.139224 BFGS: 366 14:04:42 -28.517967 0.138024 BFGS: 367 14:04:42 -28.527329 0.136139 BFGS: 368 14:04:43 -28.536279 0.134653 BFGS: 369 14:04:43 -28.545132 0.132920 BFGS: 370 14:04:43 -28.553829 0.131008 BFGS: 371 14:04:43 -28.562363 0.128928 BFGS: 372 14:04:43 -28.570730 0.126695 BFGS: 373 14:04:43 -28.578931 0.124326 BFGS: 374 14:04:43 -28.586972 0.121837 BFGS: 375 14:04:43 -28.594859 0.119247 BFGS: 376 14:04:43 -28.602599 0.116578 BFGS: 377 14:04:44 -28.610264 0.113534 BFGS: 378 14:04:44 -28.617824 0.111303 BFGS: 379 14:04:44 -28.625224 0.115981 BFGS: 380 14:04:44 -28.632498 0.120517 BFGS: 381 14:04:44 -28.639675 0.124893 BFGS: 382 14:04:44 -28.646778 0.129090 BFGS: 383 14:04:44 -28.653829 0.133092 BFGS: 384 14:04:44 -28.660851 0.136882 BFGS: 385 14:04:44 -28.667864 0.140447 BFGS: 386 14:04:44 -28.674892 0.143774 BFGS: 387 14:04:44 -28.681963 0.146850 BFGS: 388 14:04:44 -28.689147 0.149718 BFGS: 389 14:04:45 -28.696407 0.152319 BFGS: 390 14:04:45 -28.703784 0.154624 BFGS: 391 14:04:45 -28.711317 0.156627 BFGS: 392 14:04:45 -28.719052 0.158322 BFGS: 393 14:04:45 -28.727040 0.159703 BFGS: 394 14:04:45 -28.735345 0.160766 BFGS: 395 14:04:45 -28.744030 0.161519 BFGS: 396 14:04:45 -28.753137 0.161987 BFGS: 397 14:04:45 -28.762860 0.162138 BFGS: 398 14:04:46 -28.773363 0.162145 BFGS: 399 14:04:46 -28.784813 0.163633 BFGS: 400 14:04:46 -28.797448 0.164389 BFGS: 401 14:04:46 -28.811595 0.161611 BFGS: 402 14:04:46 -28.826974 0.166032 BFGS: 403 14:04:46 -28.844768 0.173656 BFGS: 404 14:04:46 -28.864923 0.182559 BFGS: 405 14:04:46 -28.890716 0.194676 BFGS: 406 14:04:46 -28.919801 0.208920 BFGS: 407 14:04:47 -28.946440 0.220959 BFGS: 408 14:04:47 -28.972128 0.230048 BFGS: 409 14:04:47 -29.001253 0.236463 BFGS: 410 14:04:47 -29.031080 0.238993 BFGS: 411 14:04:48 -29.060295 0.237922 BFGS: 412 14:04:48 -29.087984 0.234153 BFGS: 413 14:04:48 -29.113120 0.228914 BFGS: 414 14:04:49 -29.136842 0.225216 BFGS: 415 14:04:49 -29.158237 0.223472 BFGS: 416 14:04:49 -29.177632 0.220701 BFGS: 417 14:04:49 -29.195385 0.217168 BFGS: 418 14:04:49 -29.211292 0.213566 BFGS: 419 14:04:50 -29.226333 0.209222 BFGS: 420 14:04:50 -29.240560 0.204411 BFGS: 421 14:04:50 -29.253962 0.199194 BFGS: 422 14:04:50 -29.266779 0.196372 BFGS: 423 14:04:50 -29.280665 0.189690 BFGS: 424 14:04:50 -29.292983 0.181652 BFGS: 425 14:04:50 -29.303883 0.174526 BFGS: 426 14:04:51 -29.314095 0.167398 BFGS: 427 14:04:51 -29.323820 0.160029 BFGS: 428 14:04:51 -29.333137 0.152342 BFGS: 429 14:04:51 -29.342087 0.144303 BFGS: 430 14:04:51 -29.350702 0.135883 BFGS: 431 14:04:51 -29.359007 0.135011 BFGS: 432 14:04:51 -29.367030 0.137710 BFGS: 433 14:04:51 -29.374798 0.140330 BFGS: 434 14:04:51 -29.382342 0.142848 BFGS: 435 14:04:52 -29.389727 0.145360 BFGS: 436 14:04:52 -29.396663 0.147484 BFGS: 437 14:04:52 -29.403863 0.149455 BFGS: 438 14:04:52 -29.411223 0.151104 BFGS: 439 14:04:53 -29.419045 0.153389 BFGS: 440 14:04:53 -29.426619 0.154338 BFGS: 441 14:04:53 -29.436709 0.153829 BFGS: 442 14:04:54 -29.446874 0.151129 BFGS: 443 14:04:54 -29.455114 0.145959 BFGS: 444 14:04:54 -29.463300 0.140062 BFGS: 445 14:04:55 -29.469934 0.134579 BFGS: 446 14:04:55 -29.475807 0.129404 BFGS: 447 14:04:55 -29.481130 0.124994 BFGS: 448 14:04:56 -29.486016 0.120523 BFGS: 449 14:04:56 -29.490545 0.115954 BFGS: 450 14:04:56 -29.494860 0.111144 BFGS: 451 14:04:56 -29.499250 0.105823 BFGS: 452 14:04:57 -29.503929 0.106705 BFGS: 453 14:04:57 -29.509552 0.109521 BFGS: 454 14:04:57 -29.517849 0.107167 BFGS: 455 14:04:57 -29.523842 0.101999 BFGS: 456 14:04:58 -29.528602 0.096634 BFGS: 457 14:04:58 -29.532875 0.094507 BFGS: 458 14:04:58 -29.536933 0.096146 BFGS: 459 14:04:58 -29.540693 0.097876 BFGS: 460 14:04:58 -29.544280 0.099566 BFGS: 461 14:04:58 -29.547762 0.101850 BFGS: 462 14:04:59 -29.551204 0.105749 BFGS: 463 14:04:59 -29.554667 0.109316 BFGS: 464 14:04:59 -29.558212 0.112481 BFGS: 465 14:04:59 -29.561899 0.115164 BFGS: 466 14:04:59 -29.565786 0.117280 BFGS: 467 14:04:59 -29.569927 0.118744 BFGS: 468 14:04:59 -29.574372 0.119465 BFGS: 469 14:04:59 -29.579168 0.119350 BFGS: 470 14:05:00 -29.584360 0.118295 BFGS: 471 14:05:00 -29.589988 0.116087 BFGS: 472 14:05:00 -29.596257 0.116293 BFGS: 473 14:05:00 -29.601909 0.119970 BFGS: 474 14:05:00 -29.608922 0.126606 BFGS: 475 14:05:01 -29.615755 0.132724 BFGS: 476 14:05:01 -29.622247 0.137861 BFGS: 477 14:05:01 -29.628504 0.142062 BFGS: 478 14:05:01 -29.634608 0.150930 BFGS: 479 14:05:02 -29.640619 0.159677 BFGS: 480 14:05:02 -29.646585 0.167402 BFGS: 481 14:05:02 -29.652546 0.174004 BFGS: 482 14:05:02 -29.658531 0.179372 BFGS: 483 14:05:03 -29.664566 0.183390 BFGS: 484 14:05:03 -29.670671 0.185934 BFGS: 485 14:05:03 -29.676859 0.186874 BFGS: 486 14:05:03 -29.683143 0.186073 BFGS: 487 14:05:04 -29.689528 0.183387 BFGS: 488 14:05:04 -29.696016 0.178662 BFGS: 489 14:05:04 -29.702604 0.171733 BFGS: 490 14:05:05 -29.709283 0.162413 BFGS: 491 14:05:05 -29.716040 0.150486 BFGS: 492 14:05:05 -29.722850 0.135688 BFGS: 493 14:05:05 -29.729685 0.117674 BFGS: 494 14:05:06 -29.736501 0.104594 BFGS: 495 14:05:06 -29.743334 0.091989 BFGS: 496 14:05:06 -29.748769 0.084017 BFGS: 497 14:05:06 -29.751830 0.084861 BFGS: 498 14:05:07 -29.754299 0.080514 BFGS: 499 14:05:07 -29.756351 0.072987 BFGS: 500 14:05:07 -29.757972 0.066998 BFGS: 501 14:05:07 -29.759187 0.066910 BFGS: 502 14:05:08 -29.760155 0.065540 BFGS: 503 14:05:08 -29.761103 0.063250 BFGS: 504 14:05:08 -29.762967 0.061580 BFGS: 505 14:05:08 -29.764479 0.055267 BFGS: 506 14:05:08 -29.765547 0.052700 BFGS: 507 14:05:09 -29.766352 0.048982 BFGS: 508 14:05:09 -29.767087 0.050885 BFGS: 509 14:05:09 -29.767734 0.051769 BFGS: 510 14:05:09 -29.768700 0.051144 BFGS: 511 14:05:09 -29.769367 0.048337 BFGS: 512 14:05:09 -29.770392 0.047027 BFGS: 513 14:05:09 -29.771514 0.049518 BFGS: 514 14:05:09 -29.772633 0.049169 BFGS: 515 14:05:10 -29.773543 0.045883 BFGS: 516 14:05:10 -29.774483 0.041389 BFGS: 517 14:05:10 -29.775585 0.040190 BFGS: 518 14:05:10 -29.776635 0.041595 BFGS: 519 14:05:10 -29.777323 0.039774 BFGS: 520 14:05:10 -29.777711 0.038194 BFGS: 521 14:05:10 -29.778175 0.036234 BFGS: 522 14:05:10 -29.779074 0.033656 BFGS: 523 14:05:10 -29.780397 0.032121 BFGS: 524 14:05:10 -29.781887 0.032147 BFGS: 525 14:05:11 -29.782852 0.031056 BFGS: 526 14:05:11 -29.783366 0.028267 BFGS: 527 14:05:11 -29.783794 0.024776 BFGS: 528 14:05:11 -29.784373 0.024520 BFGS: 529 14:05:11 -29.785068 0.033252 BFGS: 530 14:05:11 -29.785759 0.038387 BFGS: 531 14:05:12 -29.786404 0.036904 BFGS: 532 14:05:12 -29.787118 0.031637 BFGS: 533 14:05:12 -29.787840 0.027846 BFGS: 534 14:05:13 -29.788380 0.024907 BFGS: 535 14:05:13 -29.789126 0.024891 BFGS: 536 14:05:13 -29.789383 0.025893 BFGS: 537 14:05:13 -29.790091 0.026731 BFGS: 538 14:05:14 -29.790670 0.023952 BFGS: 539 14:05:14 -29.791453 0.016386 BFGS: 540 14:05:14 -29.791990 0.012604 BFGS: 541 14:05:15 -29.792243 0.013145 BFGS: 542 14:05:15 -29.792322 0.012341 BFGS: 543 14:05:15 -29.792376 0.010933 BFGS: 544 14:05:15 -29.792452 0.008491 BFGS: 545 14:05:15 -29.792550 0.008111 BFGS: 546 14:05:16 -29.792636 0.007637 BFGS: 547 14:05:16 -29.792679 0.007486 BFGS: 548 14:05:16 -29.792698 0.007701 BFGS: 549 14:05:17 -29.792714 0.007810 BFGS: 550 14:05:17 -29.792735 0.007829 BFGS: 551 14:05:17 -29.792758 0.007686 BFGS: 552 14:05:18 -29.792777 0.007408 BFGS: 553 14:05:18 -29.792787 0.007155 BFGS: 554 14:05:19 -29.792793 0.006993 BFGS: 555 14:05:19 -29.792801 0.006853 BFGS: 556 14:05:19 -29.792815 0.006689 BFGS: 557 14:05:19 -29.792842 0.006500 BFGS: 558 14:05:19 -29.792882 0.006341 BFGS: 559 14:05:20 -29.792922 0.006871 BFGS: 560 14:05:20 -29.792945 0.007267 BFGS: 561 14:05:20 -29.792958 0.007005 BFGS: 562 14:05:20 -29.792978 0.006476 BFGS: 563 14:05:21 -29.793019 0.006247 BFGS: 564 14:05:21 -29.793098 0.006356 BFGS: 565 14:05:21 -29.793206 0.006633 BFGS: 566 14:05:21 -29.793292 0.008011 BFGS: 567 14:05:21 -29.793330 0.008950 BFGS: 568 14:05:22 -29.793352 0.009266 BFGS: 569 14:05:22 -29.793389 0.009543 BFGS: 570 14:05:22 -29.793467 0.009853 BFGS: 571 14:05:22 -29.793598 0.009624 BFGS: 572 14:05:22 -29.793729 0.007557 BFGS: 573 14:05:22 -29.793791 0.004533 BFGS: 574 14:05:22 -29.793806 0.004155 BFGS: 575 14:05:22 -29.793813 0.003969 BFGS: 576 14:05:22 -29.793826 0.003716 BFGS: 577 14:05:22 -29.793848 0.003522 BFGS: 578 14:05:22 -29.793872 0.003926 BFGS: 579 14:05:22 -29.793886 0.004136 BFGS: 580 14:05:22 -29.793893 0.003730 BFGS: 581 14:05:23 -29.793899 0.003631 BFGS: 582 14:05:23 -29.793912 0.003393 BFGS: 583 14:05:23 -29.793936 0.002953 BFGS: 584 14:05:23 -29.793968 0.002862 BFGS: 585 14:05:23 -29.793990 0.002682 BFGS: 586 14:05:23 -29.793996 0.002292 BFGS: 587 14:05:23 -29.793997 0.002087 BFGS: 588 14:05:23 -29.793999 0.002257 BFGS: 589 14:05:23 -29.794003 0.002375 BFGS: 590 14:05:23 -29.794007 0.002260 BFGS: 591 14:05:23 -29.794011 0.001869 BFGS: 592 14:05:23 -29.794012 0.001946 BFGS: 593 14:05:23 -29.794012 0.001949 BFGS: 594 14:05:24 -29.794013 0.001916 BFGS: 595 14:05:24 -29.794015 0.001797 BFGS: 596 14:05:24 -29.794019 0.001495 BFGS: 597 14:05:25 -29.794023 0.001379 BFGS: 598 14:05:25 -29.794026 0.001242 BFGS: 599 14:05:25 -29.794027 0.001161 BFGS: 600 14:05:26 -29.794028 0.001229 BFGS: 601 14:05:26 -29.794029 0.001277 BFGS: 602 14:05:26 -29.794031 0.001268 BFGS: 603 14:05:27 -29.794034 0.001270 BFGS: 604 14:05:27 -29.794037 0.001038 BFGS: 605 14:05:28 -29.794039 0.000570 BFGS: 606 14:05:28 -29.794039 0.000433 BFGS: 607 14:05:29 -29.794039 0.000437 BFGS: 608 14:05:29 -29.794039 0.000448 BFGS: 609 14:05:30 -29.794039 0.000454 BFGS: 610 14:05:30 -29.794040 0.000448 BFGS: 611 14:05:31 -29.794040 0.000579 BFGS: 612 14:05:31 -29.794041 0.000620 BFGS: 613 14:05:31 -29.794041 0.000598 BFGS: 614 14:05:32 -29.794041 0.000569 BFGS: 615 14:05:32 -29.794041 0.000524 BFGS: 616 14:05:32 -29.794042 0.000459 BFGS: 617 14:05:32 -29.794042 0.000413 BFGS: 618 14:05:32 -29.794043 0.000344 BFGS: 619 14:05:32 -29.794043 0.000178 BFGS: 620 14:05:32 -29.794043 0.000116 BFGS: 621 14:05:32 -29.794043 0.000110 BFGS: 622 14:05:32 -29.794043 0.000101 BFGS: 623 14:05:32 -29.794043 0.000079 BFGS: 624 14:05:32 -29.794043 0.000054 BFGS: 625 14:05:32 -29.794043 0.000027 BFGS: 626 14:05:32 -29.794043 0.000009 BFGS: 627 14:05:32 -29.794043 0.000002 BFGS: 628 14:05:32 -29.794043 0.000000 BFGS: 629 14:05:33 -29.794043 0.000000 BFGS: 630 14:05:33 -29.794043 0.000000 Minimization converged after 630 steps. Maximum force component: 3.729674511914609e-09 eV/Angstrom Maximum stress component: 3.330717418313418e-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([[9.953060204875225, 9.602877161650881e-18, -0.45109306690894413], [9.341807333522706e-18, 7.607851311006563, 5.355625776871282e-18], [2.7342128085764075, 4.353080985216647e-17, 20.007606849857208]]) forces = [[ 1.53217514e-09 7.97750008e-11 9.70307319e-10] [-1.53217514e-09 7.97750008e-11 -9.70307319e-10] [-1.53217514e-09 -7.97750008e-11 -9.70307319e-10] [ 1.53217514e-09 -7.97750008e-11 9.70307319e-10] [-3.72322696e-09 1.87232458e-10 -3.65135612e-09] [ 3.72322696e-09 1.87232458e-10 3.65135612e-09] [ 3.72322696e-09 -1.87232458e-10 3.65135612e-09] [-3.72322696e-09 -1.87232458e-10 -3.65135612e-09] [-2.08466834e-09 -1.20031442e-09 -4.34101849e-10] [ 2.08466834e-09 -1.20031442e-09 4.34101849e-10] [ 2.08466834e-09 1.20031442e-09 4.34101849e-10] [-2.08466834e-09 1.20031442e-09 -4.34101849e-10] [-2.06386568e-09 -8.38295500e-10 -1.66866737e-11] [ 2.06386568e-09 -8.38295500e-10 1.66866737e-11] [ 2.06386568e-09 8.38295500e-10 1.66866737e-11] [-2.06386568e-09 8.38295500e-10 -1.66866737e-11] [ 2.60450848e-09 -2.31928460e-09 1.57946683e-09] [-2.60450848e-09 -2.31928460e-09 -1.57946683e-09] [-2.60450848e-09 2.31928460e-09 -1.57946683e-09] [ 2.60450848e-09 2.31928460e-09 1.57946683e-09] [ 2.78561338e-10 1.93036053e-09 1.52375926e-09] [-2.78561338e-10 1.93036053e-09 -1.52375926e-09] [-2.78561338e-10 -1.93036053e-09 -1.52375926e-09] [ 2.78561338e-10 -1.93036053e-09 1.52375926e-09] [-1.78447892e-09 -2.01985034e-09 -1.83887047e-09] [ 1.78447892e-09 -2.01985034e-09 1.83887047e-09] [ 1.78447892e-09 2.01985034e-09 1.83887047e-09] [-1.78447892e-09 2.01985034e-09 -1.83887047e-09] [ 1.32892083e-09 1.17062337e-09 3.72967451e-09] [-1.32892083e-09 1.17062337e-09 -3.72967451e-09] [-1.32892083e-09 -1.17062337e-09 -3.72967451e-09] [ 1.32892083e-09 -1.17062337e-09 3.72967451e-09]] stress = [-2.84089281e-12 -1.49242959e-11 -1.91824430e-12 -3.96717629e-29 3.33071742e-11 -1.57076064e-29] energy per atom = -0.9310638499308758 =============================================== 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.