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