element(s): ['Br', 'F'] AFLOW prototype label: AB3_oC16_36_a_3a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8949', '1.3451458', '1.0505013', '0.84030844', '0.75767489', '0.737769', '0.49831751', '0.63408719', '0.88485547', '0.065199258', '0.58915213'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'F', 'F', 'F'] representative atom coordinates = [[0. 0.84030844 0.75767489] [0. 0.737769 0.49831751] [0. 0.63408719 0.88485547] [0. 0.06519926 0.58915213]] spacegroup = 36 cell = [[5.8949, 0, 0], [0, 7.9295, 0], [0, 0, 6.1926]] ========================================= Step Time Energy fmax BFGS: 0 09:08:59 172.649757 32.3023 BFGS: 1 09:08:59 155.455129 27.5564 BFGS: 2 09:09:00 144.131540 25.1312 BFGS: 3 09:09:00 135.178921 23.3350 BFGS: 4 09:09:00 127.339994 21.9931 BFGS: 5 09:09:00 120.247632 20.9005 BFGS: 6 09:09:00 113.870468 19.8952 BFGS: 7 09:09:00 108.074696 19.0068 BFGS: 8 09:09:00 102.781297 18.1768 BFGS: 9 09:09:00 97.917007 17.5246 BFGS: 10 09:09:00 93.429048 16.9198 BFGS: 11 09:09:00 89.267770 16.4266 BFGS: 12 09:09:00 85.389927 16.0511 BFGS: 13 09:09:00 81.757283 15.7092 BFGS: 14 09:09:01 78.334264 15.3970 BFGS: 15 09:09:01 75.092181 15.1116 BFGS: 16 09:09:01 72.007448 14.8489 BFGS: 17 09:09:01 69.061199 14.6106 BFGS: 18 09:09:01 66.240441 14.3798 BFGS: 19 09:09:01 63.533963 14.1637 BFGS: 20 09:09:01 60.935007 13.9521 BFGS: 21 09:09:01 58.439559 13.7515 BFGS: 22 09:09:01 56.046352 13.5490 BFGS: 23 09:09:02 53.752370 13.3523 BFGS: 24 09:09:02 51.557666 13.1534 BFGS: 25 09:09:02 49.459964 12.9482 BFGS: 26 09:09:02 47.453934 12.7452 BFGS: 27 09:09:02 45.542126 12.5406 BFGS: 28 09:09:02 43.721379 12.3393 BFGS: 29 09:09:03 41.990505 12.1329 BFGS: 30 09:09:03 40.343545 11.9261 BFGS: 31 09:09:03 38.776650 11.7191 BFGS: 32 09:09:03 37.285699 11.5123 BFGS: 33 09:09:03 35.866469 11.3063 BFGS: 34 09:09:03 34.514743 11.1014 BFGS: 35 09:09:03 33.226331 10.9025 BFGS: 36 09:09:04 31.995954 10.7000 BFGS: 37 09:09:04 30.821567 10.5001 BFGS: 38 09:09:04 29.699391 10.3031 BFGS: 39 09:09:04 28.625728 10.1102 BFGS: 40 09:09:04 27.597193 9.9197 BFGS: 41 09:09:05 26.610235 9.7325 BFGS: 42 09:09:05 25.663013 9.5487 BFGS: 43 09:09:06 24.752874 9.3685 BFGS: 44 09:09:06 23.877321 9.1937 BFGS: 45 09:09:06 23.033961 9.0206 BFGS: 46 09:09:06 22.220928 8.8511 BFGS: 47 09:09:06 21.436268 8.6852 BFGS: 48 09:09:07 20.678178 8.5228 BFGS: 49 09:09:07 19.944991 8.3639 BFGS: 50 09:09:07 19.235086 8.2117 BFGS: 51 09:09:07 18.547517 8.0594 BFGS: 52 09:09:08 17.880522 7.9102 BFGS: 53 09:09:08 17.232865 7.7640 BFGS: 54 09:09:08 16.603413 7.6208 BFGS: 55 09:09:08 15.990887 7.4844 BFGS: 56 09:09:08 15.394359 7.3480 BFGS: 57 09:09:09 14.813113 7.2128 BFGS: 58 09:09:09 14.246412 7.0801 BFGS: 59 09:09:09 13.693500 6.9500 BFGS: 60 09:09:09 13.153677 6.8223 BFGS: 61 09:09:09 12.626294 6.6969 BFGS: 62 09:09:10 12.110751 6.5739 BFGS: 63 09:09:10 11.606489 6.4531 BFGS: 64 09:09:10 11.112996 6.3344 BFGS: 65 09:09:10 10.629784 6.2179 BFGS: 66 09:09:10 10.156218 6.1033 BFGS: 67 09:09:10 9.692114 5.9907 BFGS: 68 09:09:11 9.237084 5.8801 BFGS: 69 09:09:11 8.790782 5.7715 BFGS: 70 09:09:11 8.352816 5.6660 BFGS: 71 09:09:11 7.922991 5.5608 BFGS: 72 09:09:11 7.500852 5.4579 BFGS: 73 09:09:11 7.085967 5.3560 BFGS: 74 09:09:11 6.678494 5.2558 BFGS: 75 09:09:12 6.278196 5.1572 BFGS: 76 09:09:12 5.884853 5.0603 BFGS: 77 09:09:12 5.498262 4.9649 BFGS: 78 09:09:12 5.118234 4.8710 BFGS: 79 09:09:13 4.744597 4.7786 BFGS: 80 09:09:13 4.377160 4.6914 BFGS: 81 09:09:13 4.015477 4.6009 BFGS: 82 09:09:13 3.659794 4.5123 BFGS: 83 09:09:14 3.309965 4.4251 BFGS: 84 09:09:14 2.965858 4.3392 BFGS: 85 09:09:14 2.627348 4.2547 BFGS: 86 09:09:14 2.294319 4.1716 BFGS: 87 09:09:14 1.966660 4.0896 BFGS: 88 09:09:15 1.644266 4.0089 BFGS: 89 09:09:15 1.327036 3.9294 BFGS: 90 09:09:15 1.014876 3.8511 BFGS: 91 09:09:15 0.707560 3.7905 BFGS: 92 09:09:15 0.405078 3.7114 BFGS: 93 09:09:15 0.107342 3.6354 BFGS: 94 09:09:15 -0.185657 3.5606 BFGS: 95 09:09:15 -0.473996 3.4868 BFGS: 96 09:09:15 -0.757751 3.4142 BFGS: 97 09:09:15 -1.036996 3.3426 BFGS: 98 09:09:16 -1.311804 3.2720 BFGS: 99 09:09:16 -1.582244 3.2027 BFGS: 100 09:09:16 -1.848699 3.1397 BFGS: 101 09:09:16 -2.110845 3.0714 BFGS: 102 09:09:16 -2.368807 3.0046 BFGS: 103 09:09:16 -2.622642 2.9388 BFGS: 104 09:09:16 -2.872418 2.8741 BFGS: 105 09:09:16 -3.118201 2.8104 BFGS: 106 09:09:16 -3.360053 2.7478 BFGS: 107 09:09:16 -3.598036 2.6861 BFGS: 108 09:09:17 -3.832237 2.6256 BFGS: 109 09:09:17 -4.063133 2.5659 BFGS: 110 09:09:17 -4.290279 2.5073 BFGS: 111 09:09:17 -4.513939 2.4521 BFGS: 112 09:09:17 -4.733994 2.3970 BFGS: 113 09:09:17 -4.950602 2.3407 BFGS: 114 09:09:18 -5.163581 2.2855 BFGS: 115 09:09:18 -5.372977 2.2398 BFGS: 116 09:09:19 -5.579229 2.2064 BFGS: 117 09:09:19 -5.782011 2.1707 BFGS: 118 09:09:20 -5.981239 2.1350 BFGS: 119 09:09:20 -6.176945 2.0993 BFGS: 120 09:09:21 -6.369294 2.0647 BFGS: 121 09:09:21 -6.558677 2.0287 BFGS: 122 09:09:22 -6.744493 1.9926 BFGS: 123 09:09:23 -6.926764 1.9565 BFGS: 124 09:09:23 -7.105510 1.9203 BFGS: 125 09:09:23 -7.280743 1.8840 BFGS: 126 09:09:24 -7.452497 1.8485 BFGS: 127 09:09:24 -7.620870 1.8122 BFGS: 128 09:09:25 -7.785739 1.7758 BFGS: 129 09:09:25 -7.947107 1.7394 BFGS: 130 09:09:26 -8.104978 1.7031 BFGS: 131 09:09:26 -8.259354 1.6669 BFGS: 132 09:09:27 -8.410239 1.6307 BFGS: 133 09:09:27 -8.557637 1.5947 BFGS: 134 09:09:28 -8.701554 1.5588 BFGS: 135 09:09:29 -8.841999 1.5231 BFGS: 136 09:09:29 -8.978984 1.4876 BFGS: 137 09:09:29 -9.112520 1.4523 BFGS: 138 09:09:29 -9.242624 1.4173 BFGS: 139 09:09:30 -9.369369 1.3835 BFGS: 140 09:09:31 -9.492751 1.3490 BFGS: 141 09:09:31 -9.612754 1.3148 BFGS: 142 09:09:32 -9.729405 1.2810 BFGS: 143 09:09:32 -9.842770 1.2490 BFGS: 144 09:09:32 -9.953069 1.2156 BFGS: 145 09:09:33 -10.060036 1.1827 BFGS: 146 09:09:33 -10.163710 1.1501 BFGS: 147 09:09:34 -10.264125 1.1180 BFGS: 148 09:09:34 -10.361312 1.0862 BFGS: 149 09:09:35 -10.455300 1.0548 BFGS: 150 09:09:36 -10.546117 1.0243 BFGS: 151 09:09:36 -10.634200 0.9948 BFGS: 152 09:09:37 -10.719115 0.9640 BFGS: 153 09:09:38 -10.800897 0.9362 BFGS: 154 09:09:38 -10.879566 0.9060 BFGS: 155 09:09:39 -10.955089 0.8761 BFGS: 156 09:09:39 -11.027484 0.8464 BFGS: 157 09:09:40 -11.096823 0.8199 BFGS: 158 09:09:40 -11.163090 0.7905 BFGS: 159 09:09:41 -11.226261 0.7614 BFGS: 160 09:09:42 -11.286350 0.7325 BFGS: 161 09:09:42 -11.343375 0.7040 BFGS: 162 09:09:43 -11.397493 0.6756 BFGS: 163 09:09:43 -11.448611 0.6476 BFGS: 164 09:09:44 -11.496729 0.6199 BFGS: 165 09:09:45 -11.541887 0.5926 BFGS: 166 09:09:45 -11.584133 0.5656 BFGS: 167 09:09:46 -11.623523 0.5390 BFGS: 168 09:09:46 -11.660125 0.5129 BFGS: 169 09:09:47 -11.694017 0.4872 BFGS: 170 09:09:48 -11.725292 0.4621 BFGS: 171 09:09:48 -11.754093 0.4375 BFGS: 172 09:09:49 -11.780489 0.4135 BFGS: 173 09:09:49 -11.804692 0.3931 BFGS: 174 09:09:50 -11.826854 0.3700 BFGS: 175 09:09:50 -11.847007 0.3478 BFGS: 176 09:09:51 -11.865322 0.3264 BFGS: 177 09:09:52 -11.881981 0.3139 BFGS: 178 09:09:52 -11.897492 0.3006 BFGS: 179 09:09:53 -11.911754 0.2864 BFGS: 180 09:09:53 -11.925056 0.2714 BFGS: 181 09:09:54 -11.937369 0.2553 BFGS: 182 09:09:54 -11.948943 0.2380 BFGS: 183 09:09:55 -11.959979 0.2195 BFGS: 184 09:09:56 -11.970658 0.2323 BFGS: 185 09:09:56 -11.981132 0.2474 BFGS: 186 09:09:57 -11.991524 0.2614 BFGS: 187 09:09:57 -12.001921 0.2743 BFGS: 188 09:09:58 -12.012380 0.2862 BFGS: 189 09:09:58 -12.022901 0.2971 BFGS: 190 09:09:59 -12.033376 0.3070 BFGS: 191 09:09:59 -12.043812 0.3160 BFGS: 192 09:10:00 -12.054211 0.3243 BFGS: 193 09:10:00 -12.064571 0.3319 BFGS: 194 09:10:01 -12.074889 0.3388 BFGS: 195 09:10:01 -12.085167 0.3451 BFGS: 196 09:10:02 -12.095410 0.3508 BFGS: 197 09:10:03 -12.105626 0.3558 BFGS: 198 09:10:03 -12.115827 0.3599 BFGS: 199 09:10:04 -12.126028 0.3632 BFGS: 200 09:10:05 -12.136247 0.3654 BFGS: 201 09:10:05 -12.146509 0.3665 BFGS: 202 09:10:06 -12.156845 0.3663 BFGS: 203 09:10:06 -12.167291 0.3647 BFGS: 204 09:10:07 -12.177895 0.3616 BFGS: 205 09:10:08 -12.188713 0.3704 BFGS: 206 09:10:08 -12.199813 0.3893 BFGS: 207 09:10:09 -12.211355 0.4102 BFGS: 208 09:10:10 -12.223329 0.4288 BFGS: 209 09:10:10 -12.235858 0.4474 BFGS: 210 09:10:10 -12.249058 0.4660 BFGS: 211 09:10:11 -12.263051 0.4846 BFGS: 212 09:10:11 -12.277960 0.5034 BFGS: 213 09:10:12 -12.293908 0.5223 BFGS: 214 09:10:12 -12.311328 0.5414 BFGS: 215 09:10:12 -12.327771 0.5591 BFGS: 216 09:10:13 -12.346113 0.5770 BFGS: 217 09:10:14 -12.366243 0.5948 BFGS: 218 09:10:14 -12.387932 0.6119 BFGS: 219 09:10:15 -12.411115 0.6268 BFGS: 220 09:10:15 -12.433760 0.6406 BFGS: 221 09:10:16 -12.455760 0.6516 BFGS: 222 09:10:16 -12.478632 0.6601 BFGS: 223 09:10:16 -12.502493 0.6677 BFGS: 224 09:10:16 -12.523913 0.6709 BFGS: 225 09:10:16 -12.546139 0.6718 BFGS: 226 09:10:16 -12.568695 0.6706 BFGS: 227 09:10:17 -12.591251 0.6675 BFGS: 228 09:10:17 -12.613608 0.6630 BFGS: 229 09:10:17 -12.635673 0.6571 BFGS: 230 09:10:17 -12.657478 0.6503 BFGS: 231 09:10:18 -12.679019 0.6428 BFGS: 232 09:10:19 -12.700300 0.6346 BFGS: 233 09:10:19 -12.721380 0.6258 BFGS: 234 09:10:20 -12.742326 0.6165 BFGS: 235 09:10:20 -12.763209 0.6067 BFGS: 236 09:10:21 -12.784097 0.5965 BFGS: 237 09:10:21 -12.805062 0.5860 BFGS: 238 09:10:22 -12.826180 0.5752 BFGS: 239 09:10:22 -12.847531 0.5641 BFGS: 240 09:10:23 -12.869210 0.5527 BFGS: 241 09:10:23 -12.891322 0.5410 BFGS: 242 09:10:24 -12.913998 0.5290 BFGS: 243 09:10:24 -12.937397 0.5168 BFGS: 244 09:10:25 -12.961720 0.5041 BFGS: 245 09:10:25 -12.987217 0.4909 BFGS: 246 09:10:26 -13.014202 0.4769 BFGS: 247 09:10:26 -13.043073 0.4619 BFGS: 248 09:10:27 -13.073407 0.4460 BFGS: 249 09:10:27 -13.103935 0.4295 BFGS: 250 09:10:28 -13.133477 0.4134 BFGS: 251 09:10:28 -13.162190 0.3973 BFGS: 252 09:10:29 -13.190162 0.4070 BFGS: 253 09:10:29 -13.217433 0.4215 BFGS: 254 09:10:30 -13.244017 0.4363 BFGS: 255 09:10:30 -13.269969 0.4520 BFGS: 256 09:10:31 -13.294995 0.4644 BFGS: 257 09:10:31 -13.319404 0.4756 BFGS: 258 09:10:31 -13.343295 0.4860 BFGS: 259 09:10:32 -13.366660 0.4946 BFGS: 260 09:10:32 -13.389597 0.5008 BFGS: 261 09:10:33 -13.411931 0.5037 BFGS: 262 09:10:33 -13.433956 0.5037 BFGS: 263 09:10:34 -13.455753 0.5001 BFGS: 264 09:10:34 -13.477435 0.4923 BFGS: 265 09:10:35 -13.499143 0.4795 BFGS: 266 09:10:35 -13.521028 0.4612 BFGS: 267 09:10:36 -13.543244 0.4361 BFGS: 268 09:10:36 -13.565919 0.4028 BFGS: 269 09:10:37 -13.589112 0.3588 BFGS: 270 09:10:37 -13.612698 0.2994 BFGS: 271 09:10:37 -13.635812 0.2487 BFGS: 272 09:10:38 -13.647460 0.2216 BFGS: 273 09:10:38 -13.656749 0.1882 BFGS: 274 09:10:39 -13.664525 0.2176 BFGS: 275 09:10:39 -13.668974 0.2305 BFGS: 276 09:10:40 -13.674671 0.2312 BFGS: 277 09:10:40 -13.684047 0.2188 BFGS: 278 09:10:41 -13.693531 0.2023 BFGS: 279 09:10:41 -13.700791 0.1896 BFGS: 280 09:10:42 -13.707054 0.1787 BFGS: 281 09:10:42 -13.712583 0.1692 BFGS: 282 09:10:43 -13.717621 0.1611 BFGS: 283 09:10:43 -13.722539 0.1595 BFGS: 284 09:10:44 -13.727828 0.1689 BFGS: 285 09:10:44 -13.733991 0.1778 BFGS: 286 09:10:45 -13.741418 0.1860 BFGS: 287 09:10:45 -13.750341 0.1932 BFGS: 288 09:10:45 -13.759639 0.1984 BFGS: 289 09:10:46 -13.768898 0.2017 BFGS: 290 09:10:46 -13.778246 0.2082 BFGS: 291 09:10:46 -13.787733 0.2166 BFGS: 292 09:10:47 -13.797521 0.2259 BFGS: 293 09:10:48 -13.807257 0.2267 BFGS: 294 09:10:48 -13.817361 0.2285 BFGS: 295 09:10:49 -13.827271 0.2321 BFGS: 296 09:10:49 -13.836878 0.2310 BFGS: 297 09:10:50 -13.846807 0.2253 BFGS: 298 09:10:50 -13.856933 0.2179 BFGS: 299 09:10:51 -13.867142 0.2084 BFGS: 300 09:10:51 -13.877355 0.1969 BFGS: 301 09:10:51 -13.887497 0.1833 BFGS: 302 09:10:52 -13.897493 0.1755 BFGS: 303 09:10:52 -13.907258 0.1692 BFGS: 304 09:10:53 -13.916696 0.1613 BFGS: 305 09:10:53 -13.925698 0.1622 BFGS: 306 09:10:53 -13.934139 0.1669 BFGS: 307 09:10:53 -13.941883 0.1715 BFGS: 308 09:10:54 -13.948893 0.1758 BFGS: 309 09:10:54 -13.954616 0.1799 BFGS: 310 09:10:54 -13.959499 0.1836 BFGS: 311 09:10:54 -13.963542 0.1867 BFGS: 312 09:10:54 -13.967207 0.1881 BFGS: 313 09:10:54 -13.971452 0.1878 BFGS: 314 09:10:54 -13.981459 0.1943 BFGS: 315 09:10:54 -13.991597 0.2085 BFGS: 316 09:10:54 -14.002562 0.2087 BFGS: 317 09:10:54 -14.013787 0.2018 BFGS: 318 09:10:54 -14.025476 0.1879 BFGS: 319 09:10:54 -14.037000 0.1866 BFGS: 320 09:10:54 -14.048062 0.1839 BFGS: 321 09:10:55 -14.058500 0.1802 BFGS: 322 09:10:55 -14.068229 0.1760 BFGS: 323 09:10:55 -14.076656 0.1717 BFGS: 324 09:10:55 -14.083872 0.1673 BFGS: 325 09:10:56 -14.090226 0.1630 BFGS: 326 09:10:56 -14.095949 0.1585 BFGS: 327 09:10:56 -14.101206 0.1572 BFGS: 328 09:10:57 -14.106114 0.1548 BFGS: 329 09:10:57 -14.110763 0.1509 BFGS: 330 09:10:58 -14.115219 0.1457 BFGS: 331 09:10:58 -14.119538 0.1392 BFGS: 332 09:10:59 -14.123761 0.1313 BFGS: 333 09:10:59 -14.127926 0.1271 BFGS: 334 09:11:00 -14.132062 0.1386 BFGS: 335 09:11:00 -14.136196 0.1485 BFGS: 336 09:11:01 -14.140352 0.1568 BFGS: 337 09:11:01 -14.144554 0.1631 BFGS: 338 09:11:02 -14.148826 0.1668 BFGS: 339 09:11:02 -14.152948 0.1672 BFGS: 340 09:11:02 -14.156841 0.1632 BFGS: 341 09:11:03 -14.160548 0.1535 BFGS: 342 09:11:03 -14.164114 0.1348 BFGS: 343 09:11:03 -14.167477 0.0965 BFGS: 344 09:11:04 -14.169077 0.0975 BFGS: 345 09:11:04 -14.170235 0.0951 BFGS: 346 09:11:04 -14.170937 0.0885 BFGS: 347 09:11:05 -14.171217 0.0823 BFGS: 348 09:11:05 -14.171443 0.0814 BFGS: 349 09:11:06 -14.172148 0.0785 BFGS: 350 09:11:06 -14.173241 0.0750 BFGS: 351 09:11:06 -14.175244 0.0712 BFGS: 352 09:11:07 -14.177243 0.0736 BFGS: 353 09:11:07 -14.179380 0.0772 BFGS: 354 09:11:08 -14.181756 0.0792 BFGS: 355 09:11:08 -14.184471 0.0800 BFGS: 356 09:11:08 -14.187482 0.0800 BFGS: 357 09:11:09 -14.190773 0.0791 BFGS: 358 09:11:09 -14.194306 0.0776 BFGS: 359 09:11:10 -14.198049 0.0762 BFGS: 360 09:11:10 -14.201964 0.0791 BFGS: 361 09:11:10 -14.206014 0.0814 BFGS: 362 09:11:11 -14.210157 0.0830 BFGS: 363 09:11:11 -14.214381 0.0841 BFGS: 364 09:11:11 -14.218400 0.0849 BFGS: 365 09:11:12 -14.222337 0.0856 BFGS: 366 09:11:12 -14.226104 0.0854 BFGS: 367 09:11:12 -14.229720 0.0846 BFGS: 368 09:11:12 -14.233168 0.0840 BFGS: 369 09:11:12 -14.236779 0.0863 BFGS: 370 09:11:13 -14.240409 0.0859 BFGS: 371 09:11:13 -14.243836 0.0871 BFGS: 372 09:11:13 -14.247020 0.0890 BFGS: 373 09:11:13 -14.249932 0.0910 BFGS: 374 09:11:13 -14.252580 0.0928 BFGS: 375 09:11:13 -14.254977 0.0943 BFGS: 376 09:11:13 -14.257142 0.0954 BFGS: 377 09:11:13 -14.259107 0.0960 BFGS: 378 09:11:13 -14.260913 0.0960 BFGS: 379 09:11:13 -14.262620 0.0952 BFGS: 380 09:11:14 -14.264287 0.0932 BFGS: 381 09:11:14 -14.265944 0.0899 BFGS: 382 09:11:14 -14.267712 0.0850 BFGS: 383 09:11:14 -14.269701 0.0782 BFGS: 384 09:11:14 -14.271994 0.0691 BFGS: 385 09:11:14 -14.274646 0.0570 BFGS: 386 09:11:14 -14.277674 0.0470 BFGS: 387 09:11:14 -14.280939 0.0302 BFGS: 388 09:11:14 -14.282430 0.0130 BFGS: 389 09:11:14 -14.282934 0.0072 BFGS: 390 09:11:14 -14.283151 0.0032 BFGS: 391 09:11:15 -14.283163 0.0008 BFGS: 392 09:11:15 -14.283164 0.0005 BFGS: 393 09:11:15 -14.283164 0.0003 BFGS: 394 09:11:15 -14.283164 0.0001 BFGS: 395 09:11:15 -14.283164 0.0001 BFGS: 396 09:11:15 -14.283164 0.0001 BFGS: 397 09:11:16 -14.283164 0.0000 BFGS: 398 09:11:16 -14.283164 0.0000 BFGS: 399 09:11:17 -14.283164 0.0000 BFGS: 400 09:11:17 -14.283164 0.0000 BFGS: 401 09:11:17 -14.283164 0.0000 BFGS: 402 09:11:18 -14.283164 0.0000 BFGS: 403 09:11:18 -14.283164 0.0000 BFGS: 404 09:11:19 -14.283164 0.0000 BFGS: 405 09:11:19 -14.283164 0.0000 Minimization converged after 405 steps. Maximum force component: 3.41561644419397e-09 eV/Angstrom Maximum stress component: 1.985340548297048e-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'] basis = [[0.00000000e+00 9.20531971e-01 4.32500000e-01] [0.00000000e+00 7.94680295e-02 9.32500000e-01] [5.00000000e-01 4.20531971e-01 4.32500000e-01] [5.00000000e-01 5.79468029e-01 9.32500000e-01] [0.00000000e+00 6.30474913e-01 6.35524276e-01] [1.17641271e-36 3.69525087e-01 1.35524276e-01] [5.00000000e-01 1.30474913e-01 6.35524276e-01] [5.00000000e-01 8.69525087e-01 1.35524276e-01] [0.00000000e+00 7.97368631e-01 9.32500000e-01] [2.63750397e-36 2.02631369e-01 4.32500000e-01] [5.00000000e-01 2.97368631e-01 9.32500000e-01] [5.00000000e-01 7.02631369e-01 4.32500000e-01] [1.26696250e-36 3.69525087e-01 7.29475724e-01] [0.00000000e+00 6.30474913e-01 2.29475724e-01] [5.00000000e-01 8.69525087e-01 7.29475724e-01] [5.00000000e-01 1.30474913e-01 2.29475724e-01]] cellpar = Cell([6.2275459680260505, 14.026929967772457, 8.773579610708548]) forces = [[ 0.00000000e+00 -5.70656781e-10 2.53262819e-09] [ 0.00000000e+00 5.70656781e-10 2.53262819e-09] [ 0.00000000e+00 -5.70656781e-10 2.53262819e-09] [ 0.00000000e+00 5.70656781e-10 2.53262819e-09] [ 0.00000000e+00 -5.89594141e-10 -7.36973337e-10] [ 0.00000000e+00 5.89594141e-10 -7.36973337e-10] [ 0.00000000e+00 -5.89594141e-10 -7.36973337e-10] [ 0.00000000e+00 5.89594141e-10 -7.36973337e-10] [ 0.00000000e+00 3.97328993e-10 1.61996160e-09] [ 0.00000000e+00 -3.97328993e-10 1.61996160e-09] [ 0.00000000e+00 3.97328993e-10 1.61996160e-09] [ 0.00000000e+00 -3.97328993e-10 1.61996160e-09] [ 4.79752690e-33 1.08571210e-09 -3.41561644e-09] [ 0.00000000e+00 -1.08571210e-09 -3.41561644e-09] [ 0.00000000e+00 1.08571210e-09 -3.41561644e-09] [ 4.79752690e-33 -1.08571210e-09 -3.41561644e-09]] stress = [ 1.41601653e-11 -1.40877075e-11 -1.98534055e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.892697746323224 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_oC16_36_a_3a, while relaxed is AB3_oC16_63_c_cf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.