element(s): ['Br', 'F', 'K'] AFLOW prototype label: AB4C_tI24_140_d_l_a Parameter names: ['a', 'c/a', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3215', '1.7886261', '0.84649059', '0.12123104'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'F', 'K'] representative atom coordinates = [[0. 0.5 0. ] [0.84649059 0.34649059 0.12123104] [0. 0. 0.25 ]] spacegroup = 140 cell = [[6.3215, 0, 0], [0, 6.3215, 0], [0, 0, 11.3068]] ========================================= Step Time Energy fmax BFGS: 0 17:47:15 137.154349 26.881994 BFGS: 1 17:47:16 116.248651 24.066472 BFGS: 2 17:47:16 97.443000 21.465010 BFGS: 3 17:47:17 80.581442 19.048820 BFGS: 4 17:47:18 65.527636 16.790360 BFGS: 5 17:47:19 54.151189 14.992648 BFGS: 6 17:47:20 45.377332 13.533333 BFGS: 7 17:47:22 38.456086 12.325400 BFGS: 8 17:47:23 32.883518 11.314107 BFGS: 9 17:47:23 28.314859 10.450125 BFGS: 10 17:47:24 24.496642 9.704755 BFGS: 11 17:47:24 21.253636 9.055161 BFGS: 12 17:47:25 18.458232 8.483957 BFGS: 13 17:47:26 16.016169 8.046861 BFGS: 14 17:47:27 13.856836 7.896760 BFGS: 15 17:47:27 11.925309 7.756377 BFGS: 16 17:47:28 10.181718 7.624093 BFGS: 17 17:47:29 8.594420 7.498833 BFGS: 18 17:47:30 7.138242 7.379501 BFGS: 19 17:47:31 5.793184 7.265242 BFGS: 20 17:47:31 4.543191 7.155385 BFGS: 21 17:47:32 3.375258 7.049394 BFGS: 22 17:47:33 2.278757 6.946838 BFGS: 23 17:47:34 1.244925 6.847370 BFGS: 24 17:47:34 0.266459 6.759060 BFGS: 25 17:47:35 -0.661584 6.666970 BFGS: 26 17:47:36 -1.545285 6.574770 BFGS: 27 17:47:36 -2.389435 6.484791 BFGS: 28 17:47:37 -3.197710 6.396899 BFGS: 29 17:47:37 -3.973271 6.310982 BFGS: 30 17:47:38 -4.718850 6.226946 BFGS: 31 17:47:39 -5.436816 6.144615 BFGS: 32 17:47:39 -6.129869 6.072397 BFGS: 33 17:47:40 -6.798936 5.992735 BFGS: 34 17:47:41 -7.446019 5.914691 BFGS: 35 17:47:42 -8.072684 5.842580 BFGS: 36 17:47:43 -8.679941 5.767954 BFGS: 37 17:47:45 -9.268960 5.694791 BFGS: 38 17:47:45 -9.840771 5.623116 BFGS: 39 17:47:46 -10.396302 5.552898 BFGS: 40 17:47:47 -10.936398 5.484106 BFGS: 41 17:47:48 -11.461831 5.416712 BFGS: 42 17:47:49 -11.973306 5.350690 BFGS: 43 17:47:50 -12.471475 5.286014 BFGS: 44 17:47:51 -12.956938 5.222658 BFGS: 45 17:47:51 -13.430251 5.160598 BFGS: 46 17:47:52 -13.891932 5.099809 BFGS: 47 17:47:53 -14.342463 5.040268 BFGS: 48 17:47:54 -14.782295 4.981950 BFGS: 49 17:47:55 -15.211851 4.924831 BFGS: 50 17:47:56 -15.631524 4.868719 BFGS: 51 17:47:57 -16.041697 4.813931 BFGS: 52 17:47:58 -16.442721 4.760268 BFGS: 53 17:47:59 -16.834931 4.707705 BFGS: 54 17:48:00 -17.218645 4.656217 BFGS: 55 17:48:00 -17.594165 4.605778 BFGS: 56 17:48:01 -17.961778 4.556363 BFGS: 57 17:48:02 -18.321758 4.507946 BFGS: 58 17:48:03 -18.674365 4.460501 BFGS: 59 17:48:03 -19.019849 4.414003 BFGS: 60 17:48:04 -19.358435 4.368075 BFGS: 61 17:48:06 -19.690362 4.323407 BFGS: 62 17:48:07 -20.015848 4.279608 BFGS: 63 17:48:08 -20.335101 4.236652 BFGS: 64 17:48:09 -20.648320 4.194513 BFGS: 65 17:48:09 -20.955698 4.153167 BFGS: 66 17:48:10 -21.257592 4.120051 BFGS: 67 17:48:11 -21.554447 4.079991 BFGS: 68 17:48:12 -21.845963 4.040670 BFGS: 69 17:48:13 -22.132302 4.002049 BFGS: 70 17:48:13 -22.413622 3.964105 BFGS: 71 17:48:14 -22.690074 3.926817 BFGS: 72 17:48:16 -22.961804 3.890160 BFGS: 73 17:48:17 -23.228950 3.854114 BFGS: 74 17:48:18 -23.491647 3.818658 BFGS: 75 17:48:19 -23.750024 3.783772 BFGS: 76 17:48:20 -24.004205 3.749434 BFGS: 77 17:48:21 -24.254310 3.715626 BFGS: 78 17:48:22 -24.500454 3.682330 BFGS: 79 17:48:24 -24.742747 3.649527 BFGS: 80 17:48:25 -24.981296 3.617200 BFGS: 81 17:48:27 -25.216203 3.585332 BFGS: 82 17:48:28 -25.447568 3.553907 BFGS: 83 17:48:29 -25.675484 3.522911 BFGS: 84 17:48:29 -25.900045 3.492327 BFGS: 85 17:48:30 -26.121338 3.462142 BFGS: 86 17:48:31 -26.339448 3.432343 BFGS: 87 17:48:31 -26.554459 3.402917 BFGS: 88 17:48:32 -26.766448 3.373852 BFGS: 89 17:48:33 -26.975493 3.345136 BFGS: 90 17:48:34 -27.181667 3.316758 BFGS: 91 17:48:36 -27.385080 3.291565 BFGS: 92 17:48:37 -27.586051 3.263363 BFGS: 93 17:48:39 -27.784316 3.235799 BFGS: 94 17:48:41 -27.979955 3.208540 BFGS: 95 17:48:43 -28.173032 3.181579 BFGS: 96 17:48:45 -28.363610 3.154801 BFGS: 97 17:48:46 -28.551815 3.130013 BFGS: 98 17:48:48 -28.737653 3.103865 BFGS: 99 17:48:49 -28.921161 3.077987 BFGS: 100 17:48:50 -29.102393 3.052372 BFGS: 101 17:48:52 -29.281403 3.027017 BFGS: 102 17:48:53 -29.458242 3.001917 BFGS: 103 17:48:55 -29.632960 2.977069 BFGS: 104 17:48:56 -29.805606 2.953510 BFGS: 105 17:48:56 -29.976324 2.930175 BFGS: 106 17:48:56 -30.145047 2.905888 BFGS: 107 17:48:57 -30.311826 2.881851 BFGS: 108 17:48:57 -30.476704 2.858062 BFGS: 109 17:48:58 -30.639723 2.834518 BFGS: 110 17:48:58 -30.800923 2.811216 BFGS: 111 17:48:59 -30.960344 2.788152 BFGS: 112 17:48:59 -31.118023 2.765327 BFGS: 113 17:49:00 -31.274000 2.742736 BFGS: 114 17:49:00 -31.428308 2.720380 BFGS: 115 17:49:00 -31.580986 2.698255 BFGS: 116 17:49:01 -31.732066 2.676362 BFGS: 117 17:49:01 -31.881582 2.654690 BFGS: 118 17:49:01 -32.029568 2.633255 BFGS: 119 17:49:02 -32.176055 2.612048 BFGS: 120 17:49:02 -32.321098 2.592245 BFGS: 121 17:49:02 -32.464734 2.571402 BFGS: 122 17:49:02 -32.606960 2.550789 BFGS: 123 17:49:02 -32.747805 2.530408 BFGS: 124 17:49:03 -32.887298 2.510256 BFGS: 125 17:49:03 -33.025467 2.490332 BFGS: 126 17:49:04 -33.162339 2.470637 BFGS: 127 17:49:04 -33.297942 2.451170 BFGS: 128 17:49:04 -33.432301 2.431929 BFGS: 129 17:49:04 -33.565443 2.412915 BFGS: 130 17:49:04 -33.697392 2.394126 BFGS: 131 17:49:05 -33.828174 2.375562 BFGS: 132 17:49:05 -33.957812 2.357222 BFGS: 133 17:49:05 -34.086329 2.339106 BFGS: 134 17:49:05 -34.213750 2.321213 BFGS: 135 17:49:05 -34.340096 2.303542 BFGS: 136 17:49:06 -34.465390 2.286093 BFGS: 137 17:49:06 -34.589653 2.268863 BFGS: 138 17:49:07 -34.712906 2.251853 BFGS: 139 17:49:07 -34.835171 2.235061 BFGS: 140 17:49:08 -34.956467 2.218486 BFGS: 141 17:49:08 -35.076814 2.202126 BFGS: 142 17:49:10 -35.196232 2.185981 BFGS: 143 17:49:11 -35.314740 2.170050 BFGS: 144 17:49:12 -35.432356 2.154329 BFGS: 145 17:49:13 -35.549099 2.138819 BFGS: 146 17:49:14 -35.664985 2.123516 BFGS: 147 17:49:15 -35.780033 2.108420 BFGS: 148 17:49:16 -35.894260 2.093526 BFGS: 149 17:49:17 -36.007681 2.078836 BFGS: 150 17:49:18 -36.120312 2.064346 BFGS: 151 17:49:19 -36.232171 2.050054 BFGS: 152 17:49:19 -36.343271 2.035957 BFGS: 153 17:49:21 -36.453629 2.022053 BFGS: 154 17:49:22 -36.563258 2.008339 BFGS: 155 17:49:24 -36.672172 1.994812 BFGS: 156 17:49:25 -36.780385 1.981470 BFGS: 157 17:49:26 -36.887912 1.968310 BFGS: 158 17:49:27 -36.994764 1.955328 BFGS: 159 17:49:28 -37.100954 1.942522 BFGS: 160 17:49:29 -37.206496 1.930079 BFGS: 161 17:49:31 -37.311990 1.929173 BFGS: 162 17:49:33 -37.416851 1.915860 BFGS: 163 17:49:34 -37.521069 1.902733 BFGS: 164 17:49:35 -37.624656 1.889785 BFGS: 165 17:49:36 -37.727623 1.877011 BFGS: 166 17:49:37 -37.829982 1.864404 BFGS: 167 17:49:38 -37.931743 1.851958 BFGS: 168 17:49:39 -38.032917 1.839667 BFGS: 169 17:49:41 -38.133512 1.827524 BFGS: 170 17:49:42 -38.233539 1.815523 BFGS: 171 17:49:43 -38.333006 1.803657 BFGS: 172 17:49:44 -38.431922 1.791920 BFGS: 173 17:49:46 -38.530295 1.780304 BFGS: 174 17:49:47 -38.628133 1.768802 BFGS: 175 17:49:48 -38.725443 1.757406 BFGS: 176 17:49:49 -38.822232 1.746110 BFGS: 177 17:49:50 -38.918507 1.734906 BFGS: 178 17:49:51 -39.014273 1.723755 BFGS: 179 17:49:52 -39.109535 1.712710 BFGS: 180 17:49:53 -39.204299 1.701695 BFGS: 181 17:49:54 -39.298568 1.690776 BFGS: 182 17:49:56 -39.392348 1.679907 BFGS: 183 17:49:56 -39.485642 1.669077 BFGS: 184 17:49:57 -39.578452 1.658277 BFGS: 185 17:49:57 -39.670782 1.647493 BFGS: 186 17:49:58 -39.762632 1.636721 BFGS: 187 17:49:59 -39.854003 1.625946 BFGS: 188 17:50:01 -39.944894 1.615156 BFGS: 189 17:50:02 -40.035306 1.604350 BFGS: 190 17:50:04 -40.125231 1.593402 BFGS: 191 17:50:05 -40.214670 1.582487 BFGS: 192 17:50:06 -40.303617 1.571504 BFGS: 193 17:50:07 -40.392066 1.560433 BFGS: 194 17:50:08 -40.480006 1.549255 BFGS: 195 17:50:09 -40.567427 1.537949 BFGS: 196 17:50:10 -40.654313 1.526465 BFGS: 197 17:50:11 -40.740644 1.514838 BFGS: 198 17:50:12 -40.826398 1.503010 BFGS: 199 17:50:14 -40.911546 1.490951 BFGS: 200 17:50:15 -40.996050 1.478627 BFGS: 201 17:50:16 -41.079864 1.465998 BFGS: 202 17:50:17 -41.162930 1.453019 BFGS: 203 17:50:18 -41.245173 1.439638 BFGS: 204 17:50:19 -41.326497 1.425792 BFGS: 205 17:50:20 -41.406781 1.411407 BFGS: 206 17:50:20 -41.485863 1.396399 BFGS: 207 17:50:21 -41.563534 1.380660 BFGS: 208 17:50:23 -41.639519 1.364068 BFGS: 209 17:50:24 -41.713459 1.346483 BFGS: 210 17:50:25 -41.784914 1.327767 BFGS: 211 17:50:26 -41.853417 1.307845 BFGS: 212 17:50:27 -41.918716 1.286857 BFGS: 213 17:50:27 -41.981342 1.265428 BFGS: 214 17:50:28 -42.042775 1.244548 BFGS: 215 17:50:29 -42.103898 1.228434 BFGS: 216 17:50:30 -42.164778 1.213674 BFGS: 217 17:50:31 -42.225579 1.195056 BFGS: 218 17:50:32 -42.287213 1.177564 BFGS: 219 17:50:33 -42.349563 1.161027 BFGS: 220 17:50:33 -42.412718 1.145395 BFGS: 221 17:50:34 -42.476786 1.130640 BFGS: 222 17:50:35 -42.541868 1.116741 BFGS: 223 17:50:37 -42.608048 1.103678 BFGS: 224 17:50:37 -42.675392 1.091433 BFGS: 225 17:50:38 -42.743945 1.079981 BFGS: 226 17:50:38 -42.813733 1.069302 BFGS: 227 17:50:40 -42.884764 1.083024 BFGS: 228 17:50:41 -42.957026 1.096276 BFGS: 229 17:50:42 -43.030490 1.107232 BFGS: 230 17:50:42 -43.105110 1.115926 BFGS: 231 17:50:43 -43.180826 1.122401 BFGS: 232 17:50:44 -43.257561 1.126694 BFGS: 233 17:50:45 -43.335226 1.128863 BFGS: 234 17:50:46 -43.413717 1.128965 BFGS: 235 17:50:47 -43.492922 1.127070 BFGS: 236 17:50:47 -43.572716 1.123253 BFGS: 237 17:50:49 -43.652969 1.117602 BFGS: 238 17:50:50 -43.733544 1.110212 BFGS: 239 17:50:50 -43.814303 1.101188 BFGS: 240 17:50:51 -43.895104 1.090642 BFGS: 241 17:50:52 -43.975811 1.078693 BFGS: 242 17:50:53 -44.056288 1.065465 BFGS: 243 17:50:54 -44.136409 1.051086 BFGS: 244 17:50:55 -44.216055 1.035684 BFGS: 245 17:50:56 -44.295116 1.019387 BFGS: 246 17:50:56 -44.373496 1.002320 BFGS: 247 17:50:57 -44.451107 0.984604 BFGS: 248 17:50:58 -44.527876 0.966352 BFGS: 249 17:50:58 -44.603742 0.953427 BFGS: 250 17:50:59 -44.678652 0.949970 BFGS: 251 17:51:00 -44.752568 0.946377 BFGS: 252 17:51:00 -44.825460 0.942634 BFGS: 253 17:51:01 -44.897307 0.938730 BFGS: 254 17:51:02 -44.968095 0.934657 BFGS: 255 17:51:03 -45.037819 0.930409 BFGS: 256 17:51:03 -45.106477 0.925982 BFGS: 257 17:51:05 -45.174075 0.921374 BFGS: 258 17:51:06 -45.240621 0.916585 BFGS: 259 17:51:07 -45.306125 0.911614 BFGS: 260 17:51:07 -45.370603 0.906465 BFGS: 261 17:51:08 -45.434069 0.901140 BFGS: 262 17:51:08 -45.496542 0.895642 BFGS: 263 17:51:09 -45.558039 0.889976 BFGS: 264 17:51:09 -45.618578 0.884147 BFGS: 265 17:51:10 -45.678180 0.878160 BFGS: 266 17:51:11 -45.736862 0.872019 BFGS: 267 17:51:12 -45.794644 0.865732 BFGS: 268 17:51:13 -45.851545 0.859303 BFGS: 269 17:51:15 -45.907582 0.852738 BFGS: 270 17:51:16 -45.962838 0.849876 BFGS: 271 17:51:17 -46.017435 0.842664 BFGS: 272 17:51:19 -46.071204 0.835474 BFGS: 273 17:51:20 -46.124162 0.828190 BFGS: 274 17:51:21 -46.176323 0.820816 BFGS: 275 17:51:22 -46.227703 0.813357 BFGS: 276 17:51:23 -46.278317 0.805817 BFGS: 277 17:51:24 -46.328178 0.798202 BFGS: 278 17:51:25 -46.377300 0.790516 BFGS: 279 17:51:27 -46.425695 0.782764 BFGS: 280 17:51:28 -46.473376 0.774949 BFGS: 281 17:51:29 -46.520354 0.767077 BFGS: 282 17:51:30 -46.566641 0.759151 BFGS: 283 17:51:31 -46.612246 0.751176 BFGS: 284 17:51:32 -46.657181 0.743155 BFGS: 285 17:51:32 -46.701453 0.735094 BFGS: 286 17:51:33 -46.745074 0.726995 BFGS: 287 17:51:34 -46.788051 0.718862 BFGS: 288 17:51:35 -46.830393 0.710699 BFGS: 289 17:51:35 -46.872107 0.702510 BFGS: 290 17:51:35 -46.913202 0.694298 BFGS: 291 17:51:36 -46.953684 0.686066 BFGS: 292 17:51:36 -46.993561 0.677817 BFGS: 293 17:51:36 -47.032840 0.669556 BFGS: 294 17:51:37 -47.071525 0.661273 BFGS: 295 17:51:37 -47.109624 0.652993 BFGS: 296 17:51:38 -47.147157 0.648187 BFGS: 297 17:51:38 -47.184261 0.642039 BFGS: 298 17:51:39 -47.220772 0.633415 BFGS: 299 17:51:40 -47.256723 0.624812 BFGS: 300 17:51:40 -47.292118 0.616232 BFGS: 301 17:51:41 -47.326963 0.607677 BFGS: 302 17:51:42 -47.361260 0.599148 BFGS: 303 17:51:43 -47.395014 0.590647 BFGS: 304 17:51:44 -47.428229 0.582174 BFGS: 305 17:51:45 -47.460909 0.573731 BFGS: 306 17:51:45 -47.493059 0.565319 BFGS: 307 17:51:46 -47.524682 0.556939 BFGS: 308 17:51:46 -47.555782 0.548592 BFGS: 309 17:51:46 -47.586364 0.540280 BFGS: 310 17:51:47 -47.616431 0.532004 BFGS: 311 17:51:47 -47.645987 0.523764 BFGS: 312 17:51:47 -47.675037 0.515561 BFGS: 313 17:51:47 -47.703584 0.507396 BFGS: 314 17:51:48 -47.731633 0.499271 BFGS: 315 17:51:48 -47.759186 0.491186 BFGS: 316 17:51:49 -47.786245 0.483764 BFGS: 317 17:51:50 -47.813020 0.480884 BFGS: 318 17:51:50 -47.839311 0.472644 BFGS: 319 17:51:50 -47.865121 0.464407 BFGS: 320 17:51:51 -47.890451 0.456230 BFGS: 321 17:51:51 -47.915307 0.448113 BFGS: 322 17:51:51 -47.939691 0.440056 BFGS: 323 17:51:51 -47.963608 0.432057 BFGS: 324 17:51:51 -47.987061 0.424118 BFGS: 325 17:51:52 -48.010054 0.416238 BFGS: 326 17:51:52 -48.032592 0.408417 BFGS: 327 17:51:52 -48.054677 0.400654 BFGS: 328 17:51:53 -48.076313 0.392949 BFGS: 329 17:51:53 -48.097506 0.385364 BFGS: 330 17:51:53 -48.118286 0.378377 BFGS: 331 17:51:53 -48.138633 0.370828 BFGS: 332 17:51:53 -48.158547 0.363323 BFGS: 333 17:51:53 -48.178032 0.355876 BFGS: 334 17:51:53 -48.197092 0.348487 BFGS: 335 17:51:54 -48.215731 0.341156 BFGS: 336 17:51:54 -48.233954 0.333882 BFGS: 337 17:51:55 -48.251765 0.326665 BFGS: 338 17:51:56 -48.269167 0.319505 BFGS: 339 17:51:57 -48.286166 0.312402 BFGS: 340 17:51:58 -48.302766 0.305354 BFGS: 341 17:51:59 -48.318970 0.298362 BFGS: 342 17:52:00 -48.334784 0.291425 BFGS: 343 17:52:01 -48.350211 0.284543 BFGS: 344 17:52:02 -48.365255 0.277716 BFGS: 345 17:52:03 -48.379922 0.270942 BFGS: 346 17:52:04 -48.394215 0.264222 BFGS: 347 17:52:05 -48.408139 0.257555 BFGS: 348 17:52:05 -48.421698 0.250940 BFGS: 349 17:52:05 -48.434897 0.244378 BFGS: 350 17:52:06 -48.447740 0.237868 BFGS: 351 17:52:07 -48.460231 0.231409 BFGS: 352 17:52:08 -48.472374 0.225000 BFGS: 353 17:52:09 -48.484175 0.218642 BFGS: 354 17:52:10 -48.495637 0.212334 BFGS: 355 17:52:11 -48.506764 0.206075 BFGS: 356 17:52:12 -48.517562 0.199863 BFGS: 357 17:52:14 -48.528034 0.193698 BFGS: 358 17:52:15 -48.538185 0.187584 BFGS: 359 17:52:15 -48.548018 0.185007 BFGS: 360 17:52:16 -48.557539 0.184986 BFGS: 361 17:52:16 -48.566752 0.184904 BFGS: 362 17:52:16 -48.575660 0.184755 BFGS: 363 17:52:16 -48.584269 0.184539 BFGS: 364 17:52:16 -48.592581 0.184251 BFGS: 365 17:52:16 -48.600602 0.183889 BFGS: 366 17:52:17 -48.608336 0.183450 BFGS: 367 17:52:17 -48.615786 0.182929 BFGS: 368 17:52:17 -48.622956 0.182325 BFGS: 369 17:52:17 -48.629851 0.181633 BFGS: 370 17:52:17 -48.636474 0.180849 BFGS: 371 17:52:17 -48.642830 0.179971 BFGS: 372 17:52:17 -48.648921 0.178994 BFGS: 373 17:52:17 -48.654752 0.177914 BFGS: 374 17:52:18 -48.660326 0.176726 BFGS: 375 17:52:18 -48.665647 0.175427 BFGS: 376 17:52:18 -48.670718 0.174012 BFGS: 377 17:52:18 -48.675542 0.172475 BFGS: 378 17:52:18 -48.680123 0.170813 BFGS: 379 17:52:18 -48.684463 0.169018 BFGS: 380 17:52:18 -48.688566 0.167086 BFGS: 381 17:52:19 -48.692435 0.165011 BFGS: 382 17:52:19 -48.696072 0.162784 BFGS: 383 17:52:20 -48.699480 0.160401 BFGS: 384 17:52:20 -48.702661 0.157852 BFGS: 385 17:52:21 -48.705617 0.155128 BFGS: 386 17:52:21 -48.708352 0.152221 BFGS: 387 17:52:22 -48.710867 0.149119 BFGS: 388 17:52:22 -48.713164 0.145810 BFGS: 389 17:52:23 -48.715245 0.142279 BFGS: 390 17:52:23 -48.717114 0.138510 BFGS: 391 17:52:24 -48.718771 0.134480 BFGS: 392 17:52:25 -48.720222 0.130165 BFGS: 393 17:52:25 -48.721471 0.125529 BFGS: 394 17:52:25 -48.722526 0.120525 BFGS: 395 17:52:26 -48.723400 0.115080 BFGS: 396 17:52:26 -48.724121 0.109076 BFGS: 397 17:52:27 -48.724750 0.102287 BFGS: 398 17:52:27 -48.725433 0.094201 BFGS: 399 17:52:27 -48.726515 0.083573 BFGS: 400 17:52:28 -48.728706 0.067225 BFGS: 401 17:52:28 -48.734396 0.051637 BFGS: 402 17:52:28 -48.742590 0.040521 BFGS: 403 17:52:29 -48.745808 0.036965 BFGS: 404 17:52:29 -48.748377 0.034571 BFGS: 405 17:52:29 -48.750599 0.032521 BFGS: 406 17:52:29 -48.752540 0.030538 BFGS: 407 17:52:30 -48.754223 0.028506 BFGS: 408 17:52:30 -48.755654 0.027888 BFGS: 409 17:52:30 -48.756836 0.027911 BFGS: 410 17:52:30 -48.757771 0.027807 BFGS: 411 17:52:30 -48.758461 0.027573 BFGS: 412 17:52:31 -48.758914 0.027184 BFGS: 413 17:52:31 -48.759149 0.026588 BFGS: 414 17:52:32 -48.759218 0.026364 BFGS: 415 17:52:32 -48.759346 0.025981 BFGS: 416 17:52:33 -48.759462 0.025465 BFGS: 417 17:52:34 -48.759890 0.022518 BFGS: 418 17:52:34 -48.760535 0.043222 BFGS: 419 17:52:35 -48.761448 0.070937 BFGS: 420 17:52:35 -48.762112 0.082628 BFGS: 421 17:52:36 -48.762642 0.083348 BFGS: 422 17:52:36 -48.763195 0.076567 BFGS: 423 17:52:37 -48.763976 0.061092 BFGS: 424 17:52:37 -48.765143 0.034857 BFGS: 425 17:52:38 -48.766363 0.009786 BFGS: 426 17:52:38 -48.766931 0.003860 BFGS: 427 17:52:38 -48.767010 0.002025 BFGS: 428 17:52:38 -48.767013 0.000393 BFGS: 429 17:52:38 -48.767013 0.000022 BFGS: 430 17:52:38 -48.767013 0.000002 BFGS: 431 17:52:39 -48.767013 0.000001 BFGS: 432 17:52:39 -48.767013 0.000000 BFGS: 433 17:52:39 -48.767013 0.000000 BFGS: 434 17:52:39 -48.767013 0.000000 Minimization converged after 434 steps. Maximum force component: 5.558447986044794e-10 eV/Angstrom Maximum stress component: 2.120379782799609e-11 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', 'F', 'F', 'F', 'F', 'K', 'K', 'K', 'K'] basis = [[2.58215789e-51 5.00000000e-01 0.00000000e+00] [5.00000000e-01 7.02506066e-17 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.02506066e-17 5.00000000e-01] [7.50000000e-01 2.50000000e-01 1.78619374e-01] [2.50000000e-01 7.50000000e-01 1.78619374e-01] [7.50000000e-01 7.50000000e-01 1.78619374e-01] [2.50000000e-01 2.50000000e-01 1.78619374e-01] [2.50000000e-01 2.50000000e-01 3.21380626e-01] [7.50000000e-01 7.50000000e-01 3.21380626e-01] [2.50000000e-01 7.50000000e-01 3.21380626e-01] [7.50000000e-01 2.50000000e-01 3.21380626e-01] [2.50000000e-01 7.50000000e-01 6.78619374e-01] [7.50000000e-01 2.50000000e-01 6.78619374e-01] [2.50000000e-01 2.50000000e-01 6.78619374e-01] [7.50000000e-01 7.50000000e-01 6.78619374e-01] [7.50000000e-01 7.50000000e-01 8.21380626e-01] [2.50000000e-01 2.50000000e-01 8.21380626e-01] [7.50000000e-01 2.50000000e-01 8.21380626e-01] [2.50000000e-01 7.50000000e-01 8.21380626e-01] [0.00000000e+00 7.02506066e-17 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [5.31734810e-33 7.02506066e-17 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[6.210537448415492, 1.3370741396959397e-35, -8.950148053799751e-31], [4.2327539300421233e-35, 6.2105374484155735, -6.739945739706411e-16], [-1.360857612791945e-30, -1.3653069150434046e-15, 20.500594453927736]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.63429386e-11 -6.63429386e-11 5.55844799e-10] [ 6.63429386e-11 6.63429386e-11 5.55844799e-10] [ 6.63429386e-11 -6.63429386e-11 5.55844799e-10] [-6.63429386e-11 6.63429386e-11 5.55844799e-10] [ 6.63429386e-11 -6.63429386e-11 -5.55844799e-10] [-6.63429386e-11 6.63429386e-11 -5.55844799e-10] [-6.63429386e-11 -6.63429386e-11 -5.55844799e-10] [ 6.63429386e-11 6.63429386e-11 -5.55844799e-10] [-6.63429386e-11 -6.63429386e-11 5.55844799e-10] [ 6.63429386e-11 6.63429386e-11 5.55844799e-10] [ 6.63429386e-11 -6.63429386e-11 5.55844799e-10] [-6.63429386e-11 6.63429386e-11 5.55844799e-10] [ 6.63429386e-11 -6.63429386e-11 -5.55844799e-10] [-6.63429386e-11 6.63429386e-11 -5.55844799e-10] [-6.63429386e-11 -6.63429386e-11 -5.55844799e-10] [ 6.63429386e-11 6.63429386e-11 -5.55844799e-10] [ 2.76768775e-61 2.77673666e-46 -4.16937404e-30] [ 7.17663603e-32 4.03888968e-46 -6.06454406e-30] [-2.68378712e-61 4.59304706e-31 4.04302937e-30] [-7.65507843e-32 6.12406274e-31 7.32799074e-30]] stress = [ 6.22174423e-12 6.22174423e-12 2.12037978e-11 1.60406117e-26 -9.68110404e-35 -7.41926952e-50] energy per atom = -2.031958880756011 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB4C_tI24_140_d_l_a, while relaxed is AB4C_tP6_123_a_i_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.