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