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_000 ==== 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 10:56:11 137.154349 26.8820 BFGS: 1 10:56:11 116.248651 24.0665 BFGS: 2 10:56:11 97.443000 21.4650 BFGS: 3 10:56:11 80.581442 19.0488 BFGS: 4 10:56:12 65.527636 16.7904 BFGS: 5 10:56:12 54.151189 14.9926 BFGS: 6 10:56:13 45.377332 13.5333 BFGS: 7 10:56:13 38.456086 12.3254 BFGS: 8 10:56:13 32.883518 11.3141 BFGS: 9 10:56:14 28.314859 10.4501 BFGS: 10 10:56:14 24.496642 9.7048 BFGS: 11 10:56:14 21.253636 9.0552 BFGS: 12 10:56:15 18.458232 8.4840 BFGS: 13 10:56:15 16.016169 8.0469 BFGS: 14 10:56:15 13.856836 7.8968 BFGS: 15 10:56:16 11.925309 7.7564 BFGS: 16 10:56:16 10.181718 7.6241 BFGS: 17 10:56:16 8.594420 7.4988 BFGS: 18 10:56:17 7.138242 7.3795 BFGS: 19 10:56:17 5.793184 7.2652 BFGS: 20 10:56:18 4.543191 7.1554 BFGS: 21 10:56:18 3.375258 7.0494 BFGS: 22 10:56:19 2.278757 6.9468 BFGS: 23 10:56:20 1.244925 6.8474 BFGS: 24 10:56:20 0.266459 6.7591 BFGS: 25 10:56:21 -0.661584 6.6670 BFGS: 26 10:56:21 -1.545285 6.5748 BFGS: 27 10:56:22 -2.389435 6.4848 BFGS: 28 10:56:23 -3.197710 6.3969 BFGS: 29 10:56:23 -3.973271 6.3110 BFGS: 30 10:56:23 -4.718850 6.2269 BFGS: 31 10:56:24 -5.436816 6.1446 BFGS: 32 10:56:24 -6.129869 6.0724 BFGS: 33 10:56:25 -6.798936 5.9927 BFGS: 34 10:56:25 -7.446019 5.9147 BFGS: 35 10:56:26 -8.072684 5.8426 BFGS: 36 10:56:26 -8.679941 5.7680 BFGS: 37 10:56:27 -9.268960 5.6948 BFGS: 38 10:56:27 -9.840771 5.6231 BFGS: 39 10:56:28 -10.396302 5.5529 BFGS: 40 10:56:28 -10.936398 5.4841 BFGS: 41 10:56:29 -11.461831 5.4167 BFGS: 42 10:56:30 -11.973306 5.3507 BFGS: 43 10:56:30 -12.471475 5.2860 BFGS: 44 10:56:31 -12.956938 5.2227 BFGS: 45 10:56:31 -13.430251 5.1606 BFGS: 46 10:56:32 -13.891932 5.0998 BFGS: 47 10:56:32 -14.342463 5.0403 BFGS: 48 10:56:33 -14.782295 4.9819 BFGS: 49 10:56:33 -15.211851 4.9248 BFGS: 50 10:56:34 -15.631524 4.8687 BFGS: 51 10:56:35 -16.041697 4.8139 BFGS: 52 10:56:35 -16.442721 4.7603 BFGS: 53 10:56:36 -16.834931 4.7077 BFGS: 54 10:56:36 -17.218645 4.6562 BFGS: 55 10:56:37 -17.594165 4.6058 BFGS: 56 10:56:38 -17.961778 4.5564 BFGS: 57 10:56:39 -18.321758 4.5079 BFGS: 58 10:56:40 -18.674365 4.4605 BFGS: 59 10:56:41 -19.019849 4.4140 BFGS: 60 10:56:41 -19.358435 4.3681 BFGS: 61 10:56:42 -19.690362 4.3234 BFGS: 62 10:56:43 -20.015848 4.2796 BFGS: 63 10:56:44 -20.335101 4.2367 BFGS: 64 10:56:45 -20.648320 4.1945 BFGS: 65 10:56:45 -20.955698 4.1532 BFGS: 66 10:56:46 -21.257592 4.1201 BFGS: 67 10:56:46 -21.554447 4.0800 BFGS: 68 10:56:47 -21.845963 4.0407 BFGS: 69 10:56:48 -22.132302 4.0020 BFGS: 70 10:56:49 -22.413622 3.9641 BFGS: 71 10:56:49 -22.690074 3.9268 BFGS: 72 10:56:50 -22.961804 3.8902 BFGS: 73 10:56:50 -23.228950 3.8541 BFGS: 74 10:56:51 -23.491647 3.8187 BFGS: 75 10:56:52 -23.750024 3.7838 BFGS: 76 10:56:52 -24.004205 3.7494 BFGS: 77 10:56:53 -24.254310 3.7156 BFGS: 78 10:56:54 -24.500454 3.6823 BFGS: 79 10:56:55 -24.742747 3.6495 BFGS: 80 10:56:56 -24.981296 3.6172 BFGS: 81 10:56:56 -25.216203 3.5853 BFGS: 82 10:56:57 -25.447568 3.5539 BFGS: 83 10:56:58 -25.675484 3.5229 BFGS: 84 10:56:59 -25.900045 3.4923 BFGS: 85 10:56:59 -26.121338 3.4621 BFGS: 86 10:57:00 -26.339448 3.4323 BFGS: 87 10:57:01 -26.554459 3.4029 BFGS: 88 10:57:01 -26.766448 3.3739 BFGS: 89 10:57:02 -26.975493 3.3451 BFGS: 90 10:57:03 -27.181667 3.3168 BFGS: 91 10:57:03 -27.385080 3.2916 BFGS: 92 10:57:04 -27.586051 3.2634 BFGS: 93 10:57:05 -27.784316 3.2358 BFGS: 94 10:57:06 -27.979955 3.2085 BFGS: 95 10:57:06 -28.173032 3.1816 BFGS: 96 10:57:07 -28.363610 3.1548 BFGS: 97 10:57:07 -28.551815 3.1300 BFGS: 98 10:57:08 -28.737653 3.1039 BFGS: 99 10:57:09 -28.921161 3.0780 BFGS: 100 10:57:10 -29.102393 3.0524 BFGS: 101 10:57:10 -29.281403 3.0270 BFGS: 102 10:57:11 -29.458242 3.0019 BFGS: 103 10:57:11 -29.632960 2.9771 BFGS: 104 10:57:12 -29.805606 2.9535 BFGS: 105 10:57:13 -29.976324 2.9302 BFGS: 106 10:57:13 -30.145047 2.9059 BFGS: 107 10:57:14 -30.311826 2.8819 BFGS: 108 10:57:15 -30.476704 2.8581 BFGS: 109 10:57:15 -30.639723 2.8345 BFGS: 110 10:57:16 -30.800923 2.8112 BFGS: 111 10:57:17 -30.960344 2.7882 BFGS: 112 10:57:17 -31.118023 2.7653 BFGS: 113 10:57:18 -31.274000 2.7427 BFGS: 114 10:57:19 -31.428308 2.7204 BFGS: 115 10:57:19 -31.580986 2.6983 BFGS: 116 10:57:20 -31.732066 2.6764 BFGS: 117 10:57:21 -31.881582 2.6547 BFGS: 118 10:57:21 -32.029568 2.6333 BFGS: 119 10:57:22 -32.176055 2.6120 BFGS: 120 10:57:22 -32.321098 2.5922 BFGS: 121 10:57:23 -32.464734 2.5714 BFGS: 122 10:57:24 -32.606960 2.5508 BFGS: 123 10:57:24 -32.747805 2.5304 BFGS: 124 10:57:25 -32.887298 2.5103 BFGS: 125 10:57:26 -33.025467 2.4903 BFGS: 126 10:57:27 -33.162339 2.4706 BFGS: 127 10:57:28 -33.297942 2.4512 BFGS: 128 10:57:28 -33.432301 2.4319 BFGS: 129 10:57:28 -33.565443 2.4129 BFGS: 130 10:57:29 -33.697392 2.3941 BFGS: 131 10:57:30 -33.828174 2.3756 BFGS: 132 10:57:30 -33.957812 2.3572 BFGS: 133 10:57:31 -34.086329 2.3391 BFGS: 134 10:57:31 -34.213750 2.3212 BFGS: 135 10:57:31 -34.340096 2.3035 BFGS: 136 10:57:32 -34.465390 2.2861 BFGS: 137 10:57:32 -34.589653 2.2689 BFGS: 138 10:57:33 -34.712906 2.2519 BFGS: 139 10:57:33 -34.835171 2.2351 BFGS: 140 10:57:34 -34.956467 2.2185 BFGS: 141 10:57:34 -35.076814 2.2021 BFGS: 142 10:57:35 -35.196232 2.1860 BFGS: 143 10:57:36 -35.314740 2.1700 BFGS: 144 10:57:36 -35.432356 2.1543 BFGS: 145 10:57:37 -35.549099 2.1388 BFGS: 146 10:57:37 -35.664985 2.1235 BFGS: 147 10:57:38 -35.780033 2.1084 BFGS: 148 10:57:38 -35.894260 2.0935 BFGS: 149 10:57:39 -36.007681 2.0788 BFGS: 150 10:57:39 -36.120312 2.0643 BFGS: 151 10:57:40 -36.232171 2.0501 BFGS: 152 10:57:40 -36.343271 2.0360 BFGS: 153 10:57:40 -36.453629 2.0221 BFGS: 154 10:57:41 -36.563258 2.0083 BFGS: 155 10:57:42 -36.672172 1.9948 BFGS: 156 10:57:42 -36.780385 1.9815 BFGS: 157 10:57:43 -36.887912 1.9683 BFGS: 158 10:57:43 -36.994764 1.9553 BFGS: 159 10:57:44 -37.100954 1.9425 BFGS: 160 10:57:44 -37.206496 1.9301 BFGS: 161 10:57:45 -37.311990 1.9292 BFGS: 162 10:57:45 -37.416851 1.9159 BFGS: 163 10:57:46 -37.521069 1.9027 BFGS: 164 10:57:46 -37.624656 1.8898 BFGS: 165 10:57:47 -37.727623 1.8770 BFGS: 166 10:57:47 -37.829982 1.8644 BFGS: 167 10:57:48 -37.931743 1.8520 BFGS: 168 10:57:48 -38.032917 1.8397 BFGS: 169 10:57:49 -38.133512 1.8275 BFGS: 170 10:57:49 -38.233539 1.8155 BFGS: 171 10:57:50 -38.333006 1.8037 BFGS: 172 10:57:50 -38.431922 1.7919 BFGS: 173 10:57:50 -38.530295 1.7803 BFGS: 174 10:57:50 -38.628133 1.7688 BFGS: 175 10:57:50 -38.725443 1.7574 BFGS: 176 10:57:50 -38.822232 1.7461 BFGS: 177 10:57:50 -38.918507 1.7349 BFGS: 178 10:57:50 -39.014273 1.7238 BFGS: 179 10:57:51 -39.109535 1.7127 BFGS: 180 10:57:51 -39.204299 1.7017 BFGS: 181 10:57:52 -39.298568 1.6908 BFGS: 182 10:57:52 -39.392348 1.6799 BFGS: 183 10:57:52 -39.485642 1.6691 BFGS: 184 10:57:53 -39.578452 1.6583 BFGS: 185 10:57:53 -39.670782 1.6475 BFGS: 186 10:57:53 -39.762632 1.6367 BFGS: 187 10:57:54 -39.854003 1.6259 BFGS: 188 10:57:54 -39.944894 1.6152 BFGS: 189 10:57:55 -40.035306 1.6044 BFGS: 190 10:57:55 -40.125231 1.5934 BFGS: 191 10:57:55 -40.214670 1.5825 BFGS: 192 10:57:56 -40.303617 1.5715 BFGS: 193 10:57:56 -40.392066 1.5604 BFGS: 194 10:57:56 -40.480006 1.5493 BFGS: 195 10:57:57 -40.567427 1.5379 BFGS: 196 10:57:57 -40.654313 1.5265 BFGS: 197 10:57:57 -40.740644 1.5148 BFGS: 198 10:57:58 -40.826398 1.5030 BFGS: 199 10:57:58 -40.911546 1.4910 BFGS: 200 10:57:59 -40.996050 1.4786 BFGS: 201 10:57:59 -41.079864 1.4660 BFGS: 202 10:57:59 -41.162930 1.4530 BFGS: 203 10:57:59 -41.245173 1.4396 BFGS: 204 10:58:00 -41.326497 1.4258 BFGS: 205 10:58:00 -41.406781 1.4114 BFGS: 206 10:58:00 -41.485863 1.3964 BFGS: 207 10:58:01 -41.563534 1.3807 BFGS: 208 10:58:01 -41.639519 1.3641 BFGS: 209 10:58:01 -41.713459 1.3465 BFGS: 210 10:58:02 -41.784914 1.3278 BFGS: 211 10:58:02 -41.853417 1.3078 BFGS: 212 10:58:02 -41.918716 1.2869 BFGS: 213 10:58:03 -41.981342 1.2654 BFGS: 214 10:58:03 -42.042775 1.2445 BFGS: 215 10:58:04 -42.103898 1.2284 BFGS: 216 10:58:04 -42.164778 1.2137 BFGS: 217 10:58:04 -42.225579 1.1951 BFGS: 218 10:58:05 -42.287213 1.1776 BFGS: 219 10:58:05 -42.349563 1.1610 BFGS: 220 10:58:05 -42.412718 1.1454 BFGS: 221 10:58:06 -42.476786 1.1306 BFGS: 222 10:58:06 -42.541868 1.1167 BFGS: 223 10:58:06 -42.608048 1.1037 BFGS: 224 10:58:06 -42.675392 1.0914 BFGS: 225 10:58:07 -42.743945 1.0800 BFGS: 226 10:58:07 -42.813733 1.0693 BFGS: 227 10:58:07 -42.884764 1.0830 BFGS: 228 10:58:08 -42.957026 1.0963 BFGS: 229 10:58:08 -43.030490 1.1072 BFGS: 230 10:58:08 -43.105110 1.1159 BFGS: 231 10:58:09 -43.180826 1.1224 BFGS: 232 10:58:09 -43.257561 1.1267 BFGS: 233 10:58:09 -43.335226 1.1289 BFGS: 234 10:58:10 -43.413717 1.1290 BFGS: 235 10:58:10 -43.492922 1.1271 BFGS: 236 10:58:11 -43.572716 1.1233 BFGS: 237 10:58:11 -43.652969 1.1176 BFGS: 238 10:58:11 -43.733544 1.1102 BFGS: 239 10:58:11 -43.814303 1.1012 BFGS: 240 10:58:11 -43.895104 1.0906 BFGS: 241 10:58:11 -43.975811 1.0787 BFGS: 242 10:58:11 -44.056288 1.0655 BFGS: 243 10:58:12 -44.136409 1.0511 BFGS: 244 10:58:12 -44.216055 1.0357 BFGS: 245 10:58:12 -44.295116 1.0194 BFGS: 246 10:58:13 -44.373496 1.0023 BFGS: 247 10:58:13 -44.451107 0.9846 BFGS: 248 10:58:13 -44.527876 0.9664 BFGS: 249 10:58:14 -44.603742 0.9534 BFGS: 250 10:58:14 -44.678652 0.9500 BFGS: 251 10:58:14 -44.752568 0.9464 BFGS: 252 10:58:14 -44.825460 0.9426 BFGS: 253 10:58:14 -44.897307 0.9387 BFGS: 254 10:58:15 -44.968095 0.9347 BFGS: 255 10:58:15 -45.037819 0.9304 BFGS: 256 10:58:15 -45.106477 0.9260 BFGS: 257 10:58:16 -45.174075 0.9214 BFGS: 258 10:58:16 -45.240621 0.9166 BFGS: 259 10:58:16 -45.306125 0.9116 BFGS: 260 10:58:17 -45.370603 0.9065 BFGS: 261 10:58:17 -45.434069 0.9011 BFGS: 262 10:58:17 -45.496542 0.8956 BFGS: 263 10:58:17 -45.558039 0.8900 BFGS: 264 10:58:18 -45.618578 0.8841 BFGS: 265 10:58:18 -45.678180 0.8782 BFGS: 266 10:58:18 -45.736862 0.8720 BFGS: 267 10:58:19 -45.794644 0.8657 BFGS: 268 10:58:19 -45.851545 0.8593 BFGS: 269 10:58:20 -45.907582 0.8527 BFGS: 270 10:58:20 -45.962838 0.8499 BFGS: 271 10:58:20 -46.017435 0.8427 BFGS: 272 10:58:21 -46.071204 0.8355 BFGS: 273 10:58:21 -46.124162 0.8282 BFGS: 274 10:58:21 -46.176323 0.8208 BFGS: 275 10:58:21 -46.227703 0.8134 BFGS: 276 10:58:22 -46.278317 0.8058 BFGS: 277 10:58:22 -46.328178 0.7982 BFGS: 278 10:58:22 -46.377300 0.7905 BFGS: 279 10:58:23 -46.425695 0.7828 BFGS: 280 10:58:23 -46.473376 0.7749 BFGS: 281 10:58:23 -46.520354 0.7671 BFGS: 282 10:58:23 -46.566641 0.7592 BFGS: 283 10:58:24 -46.612246 0.7512 BFGS: 284 10:58:24 -46.657181 0.7432 BFGS: 285 10:58:24 -46.701453 0.7351 BFGS: 286 10:58:24 -46.745074 0.7270 BFGS: 287 10:58:24 -46.788051 0.7189 BFGS: 288 10:58:24 -46.830393 0.7107 BFGS: 289 10:58:24 -46.872107 0.7025 BFGS: 290 10:58:25 -46.913202 0.6943 BFGS: 291 10:58:25 -46.953684 0.6861 BFGS: 292 10:58:25 -46.993561 0.6778 BFGS: 293 10:58:25 -47.032840 0.6696 BFGS: 294 10:58:25 -47.071525 0.6613 BFGS: 295 10:58:25 -47.109624 0.6530 BFGS: 296 10:58:25 -47.147157 0.6482 BFGS: 297 10:58:25 -47.184261 0.6420 BFGS: 298 10:58:25 -47.220772 0.6334 BFGS: 299 10:58:25 -47.256723 0.6248 BFGS: 300 10:58:25 -47.292118 0.6162 BFGS: 301 10:58:25 -47.326963 0.6077 BFGS: 302 10:58:25 -47.361260 0.5991 BFGS: 303 10:58:26 -47.395014 0.5906 BFGS: 304 10:58:26 -47.428229 0.5822 BFGS: 305 10:58:26 -47.460909 0.5737 BFGS: 306 10:58:26 -47.493059 0.5653 BFGS: 307 10:58:26 -47.524682 0.5569 BFGS: 308 10:58:26 -47.555782 0.5486 BFGS: 309 10:58:26 -47.586364 0.5403 BFGS: 310 10:58:26 -47.616431 0.5320 BFGS: 311 10:58:26 -47.645987 0.5238 BFGS: 312 10:58:26 -47.675037 0.5156 BFGS: 313 10:58:27 -47.703584 0.5074 BFGS: 314 10:58:27 -47.731633 0.4993 BFGS: 315 10:58:27 -47.759186 0.4912 BFGS: 316 10:58:27 -47.786245 0.4838 BFGS: 317 10:58:27 -47.813020 0.4809 BFGS: 318 10:58:27 -47.839311 0.4726 BFGS: 319 10:58:27 -47.865121 0.4644 BFGS: 320 10:58:27 -47.890451 0.4562 BFGS: 321 10:58:27 -47.915307 0.4481 BFGS: 322 10:58:27 -47.939691 0.4401 BFGS: 323 10:58:27 -47.963608 0.4321 BFGS: 324 10:58:28 -47.987061 0.4241 BFGS: 325 10:58:28 -48.010054 0.4162 BFGS: 326 10:58:28 -48.032592 0.4084 BFGS: 327 10:58:28 -48.054677 0.4007 BFGS: 328 10:58:28 -48.076313 0.3929 BFGS: 329 10:58:28 -48.097506 0.3854 BFGS: 330 10:58:28 -48.118286 0.3784 BFGS: 331 10:58:28 -48.138633 0.3708 BFGS: 332 10:58:28 -48.158547 0.3633 BFGS: 333 10:58:28 -48.178032 0.3559 BFGS: 334 10:58:29 -48.197092 0.3485 BFGS: 335 10:58:29 -48.215731 0.3412 BFGS: 336 10:58:29 -48.233954 0.3339 BFGS: 337 10:58:30 -48.251765 0.3267 BFGS: 338 10:58:30 -48.269167 0.3195 BFGS: 339 10:58:30 -48.286166 0.3124 BFGS: 340 10:58:31 -48.302766 0.3054 BFGS: 341 10:58:31 -48.318970 0.2984 BFGS: 342 10:58:31 -48.334784 0.2914 BFGS: 343 10:58:31 -48.350211 0.2845 BFGS: 344 10:58:31 -48.365255 0.2777 BFGS: 345 10:58:31 -48.379922 0.2709 BFGS: 346 10:58:31 -48.394215 0.2642 BFGS: 347 10:58:31 -48.408139 0.2576 BFGS: 348 10:58:32 -48.421698 0.2509 BFGS: 349 10:58:32 -48.434897 0.2444 BFGS: 350 10:58:32 -48.447740 0.2379 BFGS: 351 10:58:32 -48.460231 0.2314 BFGS: 352 10:58:32 -48.472374 0.2250 BFGS: 353 10:58:32 -48.484175 0.2186 BFGS: 354 10:58:33 -48.495637 0.2123 BFGS: 355 10:58:33 -48.506764 0.2061 BFGS: 356 10:58:33 -48.517562 0.1999 BFGS: 357 10:58:34 -48.528034 0.1937 BFGS: 358 10:58:34 -48.538185 0.1876 BFGS: 359 10:58:34 -48.548018 0.1850 BFGS: 360 10:58:35 -48.557539 0.1850 BFGS: 361 10:58:35 -48.566752 0.1849 BFGS: 362 10:58:35 -48.575660 0.1848 BFGS: 363 10:58:36 -48.584269 0.1845 BFGS: 364 10:58:36 -48.592581 0.1843 BFGS: 365 10:58:36 -48.600602 0.1839 BFGS: 366 10:58:37 -48.608336 0.1834 BFGS: 367 10:58:37 -48.615786 0.1829 BFGS: 368 10:58:37 -48.622956 0.1823 BFGS: 369 10:58:37 -48.629851 0.1816 BFGS: 370 10:58:38 -48.636474 0.1808 BFGS: 371 10:58:38 -48.642830 0.1800 BFGS: 372 10:58:38 -48.648921 0.1790 BFGS: 373 10:58:38 -48.654752 0.1779 BFGS: 374 10:58:38 -48.660326 0.1767 BFGS: 375 10:58:39 -48.665647 0.1754 BFGS: 376 10:58:39 -48.670718 0.1740 BFGS: 377 10:58:39 -48.675542 0.1725 BFGS: 378 10:58:40 -48.680123 0.1708 BFGS: 379 10:58:40 -48.684463 0.1690 BFGS: 380 10:58:40 -48.688566 0.1671 BFGS: 381 10:58:40 -48.692435 0.1650 BFGS: 382 10:58:41 -48.696072 0.1628 BFGS: 383 10:58:41 -48.699480 0.1604 BFGS: 384 10:58:41 -48.702661 0.1579 BFGS: 385 10:58:41 -48.705617 0.1551 BFGS: 386 10:58:42 -48.708352 0.1522 BFGS: 387 10:58:42 -48.710867 0.1491 BFGS: 388 10:58:42 -48.713164 0.1458 BFGS: 389 10:58:43 -48.715245 0.1423 BFGS: 390 10:58:43 -48.717114 0.1385 BFGS: 391 10:58:43 -48.718771 0.1345 BFGS: 392 10:58:44 -48.720222 0.1302 BFGS: 393 10:58:44 -48.721471 0.1255 BFGS: 394 10:58:44 -48.722526 0.1205 BFGS: 395 10:58:44 -48.723400 0.1151 BFGS: 396 10:58:44 -48.724121 0.1091 BFGS: 397 10:58:44 -48.724750 0.1023 BFGS: 398 10:58:44 -48.725433 0.0942 BFGS: 399 10:58:44 -48.726515 0.0836 BFGS: 400 10:58:44 -48.728706 0.0672 BFGS: 401 10:58:44 -48.734396 0.0516 BFGS: 402 10:58:45 -48.742590 0.0405 BFGS: 403 10:58:45 -48.745808 0.0370 BFGS: 404 10:58:45 -48.748377 0.0346 BFGS: 405 10:58:45 -48.750599 0.0325 BFGS: 406 10:58:45 -48.752540 0.0305 BFGS: 407 10:58:45 -48.754223 0.0285 BFGS: 408 10:58:45 -48.755654 0.0279 BFGS: 409 10:58:45 -48.756836 0.0279 BFGS: 410 10:58:45 -48.757771 0.0278 BFGS: 411 10:58:45 -48.758461 0.0276 BFGS: 412 10:58:45 -48.758914 0.0272 BFGS: 413 10:58:45 -48.759149 0.0266 BFGS: 414 10:58:46 -48.759218 0.0264 BFGS: 415 10:58:46 -48.759346 0.0260 BFGS: 416 10:58:46 -48.759462 0.0255 BFGS: 417 10:58:46 -48.759890 0.0225 BFGS: 418 10:58:46 -48.760535 0.0432 BFGS: 419 10:58:46 -48.761448 0.0709 BFGS: 420 10:58:46 -48.762112 0.0826 BFGS: 421 10:58:46 -48.762642 0.0833 BFGS: 422 10:58:46 -48.763195 0.0766 BFGS: 423 10:58:46 -48.763976 0.0611 BFGS: 424 10:58:46 -48.765143 0.0349 BFGS: 425 10:58:46 -48.766363 0.0098 BFGS: 426 10:58:47 -48.766931 0.0039 BFGS: 427 10:58:47 -48.767010 0.0020 BFGS: 428 10:58:47 -48.767013 0.0004 BFGS: 429 10:58:47 -48.767013 0.0000 BFGS: 430 10:58:47 -48.767013 0.0000 BFGS: 431 10:58:47 -48.767013 0.0000 BFGS: 432 10:58:47 -48.767013 0.0000 BFGS: 433 10:58:47 -48.767013 0.0000 BFGS: 434 10:58:47 -48.767013 0.0000 Minimization converged after 434 steps. Maximum force component: 5.558396205081245e-10 eV/Angstrom Maximum stress component: 2.1203552027714955e-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 = [[0.00000000e+00 5.00000000e-01 7.21498199e-33] [5.00000000e-01 7.02506066e-17 0.00000000e+00] [3.22195636e-46 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] [3.81939785e-33 7.02506066e-17 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[6.210537448415492, -5.13801194152564e-35, -3.7289770501253374e-31], [-2.285364291174353e-35, 6.2105374484155735, 5.002461961998327e-16], [-3.193822305493115e-30, 1.114562808968689e-15, 20.50059445392773]]) 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] [-6.63429533e-11 -6.63429533e-11 5.55839621e-10] [ 6.63429533e-11 6.63429533e-11 5.55839621e-10] [ 6.63429533e-11 -6.63429533e-11 5.55839621e-10] [-6.63429533e-11 6.63429533e-11 5.55839621e-10] [ 6.63429533e-11 -6.63429533e-11 -5.55839621e-10] [-6.63429533e-11 6.63429533e-11 -5.55839621e-10] [-6.63429533e-11 -6.63429533e-11 -5.55839621e-10] [ 6.63429533e-11 6.63429533e-11 -5.55839621e-10] [-6.63429533e-11 -6.63429533e-11 5.55839621e-10] [ 6.63429533e-11 6.63429533e-11 5.55839621e-10] [ 6.63429533e-11 -6.63429533e-11 5.55839621e-10] [-6.63429533e-11 6.63429533e-11 5.55839621e-10] [ 6.63429533e-11 -6.63429533e-11 -5.55839621e-10] [-6.63429533e-11 6.63429533e-11 -5.55839621e-10] [-6.63429533e-11 -6.63429533e-11 -5.55839621e-10] [ 6.63429533e-11 6.63429533e-11 -5.55839621e-10] [ 1.29910768e-60 -4.53355560e-46 -8.33874809e-30] [-6.29870389e-61 2.19808757e-46 4.04302937e-30] [ 6.29870389e-61 -2.19808757e-46 -4.04302937e-30] [ 1.15148180e-60 -4.01837883e-46 -7.39116308e-30]] stress = [ 6.22163889e-12 6.22163889e-12 2.12035520e-11 -1.83944942e-26 -7.74488239e-34 6.79526965e-49] 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.