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_001 ==== 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 16:45:04 172.649757 32.302306 BFGS: 1 16:45:05 155.455129 27.556401 BFGS: 2 16:45:05 144.131540 25.131188 BFGS: 3 16:45:05 135.178921 23.334977 BFGS: 4 16:45:05 127.339994 21.993139 BFGS: 5 16:45:05 120.247632 20.900475 BFGS: 6 16:45:05 113.870468 19.895190 BFGS: 7 16:45:05 108.074696 19.006844 BFGS: 8 16:45:05 102.781297 18.176757 BFGS: 9 16:45:05 97.917007 17.524604 BFGS: 10 16:45:06 93.429048 16.919832 BFGS: 11 16:45:06 89.267770 16.426588 BFGS: 12 16:45:06 85.389927 16.051117 BFGS: 13 16:45:06 81.757283 15.709243 BFGS: 14 16:45:06 78.334264 15.397023 BFGS: 15 16:45:06 75.092181 15.111609 BFGS: 16 16:45:06 72.007448 14.848903 BFGS: 17 16:45:06 69.061199 14.610645 BFGS: 18 16:45:06 66.240441 14.379802 BFGS: 19 16:45:06 63.533963 14.163744 BFGS: 20 16:45:07 60.935007 13.952098 BFGS: 21 16:45:07 58.439559 13.751542 BFGS: 22 16:45:07 56.046352 13.548967 BFGS: 23 16:45:07 53.752370 13.352264 BFGS: 24 16:45:07 51.557666 13.153356 BFGS: 25 16:45:07 49.459964 12.948224 BFGS: 26 16:45:07 47.453934 12.745173 BFGS: 27 16:45:07 45.542126 12.540576 BFGS: 28 16:45:07 43.721379 12.339262 BFGS: 29 16:45:07 41.990505 12.132905 BFGS: 30 16:45:07 40.343545 11.926090 BFGS: 31 16:45:07 38.776650 11.719098 BFGS: 32 16:45:08 37.285699 11.512347 BFGS: 33 16:45:08 35.866469 11.306295 BFGS: 34 16:45:08 34.514743 11.101402 BFGS: 35 16:45:08 33.226331 10.902468 BFGS: 36 16:45:08 31.995954 10.699962 BFGS: 37 16:45:08 30.821567 10.500123 BFGS: 38 16:45:08 29.699391 10.303114 BFGS: 39 16:45:08 28.625728 10.110220 BFGS: 40 16:45:08 27.597193 9.919689 BFGS: 41 16:45:08 26.610235 9.732467 BFGS: 42 16:45:08 25.663013 9.548704 BFGS: 43 16:45:09 24.752874 9.368513 BFGS: 44 16:45:09 23.877321 9.193731 BFGS: 45 16:45:09 23.033961 9.020610 BFGS: 46 16:45:09 22.220928 8.851095 BFGS: 47 16:45:09 21.436268 8.685173 BFGS: 48 16:45:09 20.678178 8.522792 BFGS: 49 16:45:09 19.944991 8.363926 BFGS: 50 16:45:09 19.235086 8.211745 BFGS: 51 16:45:10 18.547517 8.059401 BFGS: 52 16:45:10 17.880522 7.910181 BFGS: 53 16:45:10 17.232865 7.764021 BFGS: 54 16:45:10 16.603413 7.620833 BFGS: 55 16:45:10 15.990887 7.484446 BFGS: 56 16:45:10 15.394359 7.347957 BFGS: 57 16:45:11 14.813113 7.212796 BFGS: 58 16:45:11 14.246412 7.080105 BFGS: 59 16:45:11 13.693500 6.949957 BFGS: 60 16:45:11 13.153677 6.822260 BFGS: 61 16:45:11 12.626294 6.696933 BFGS: 62 16:45:11 12.110751 6.573897 BFGS: 63 16:45:11 11.606489 6.453081 BFGS: 64 16:45:11 11.112996 6.334420 BFGS: 65 16:45:11 10.629784 6.217851 BFGS: 66 16:45:11 10.156218 6.103299 BFGS: 67 16:45:11 9.692114 5.990726 BFGS: 68 16:45:12 9.237084 5.880080 BFGS: 69 16:45:12 8.790782 5.771493 BFGS: 70 16:45:12 8.352816 5.665993 BFGS: 71 16:45:12 7.922991 5.560758 BFGS: 72 16:45:12 7.500852 5.457854 BFGS: 73 16:45:12 7.085967 5.355989 BFGS: 74 16:45:12 6.678494 5.255794 BFGS: 75 16:45:12 6.278196 5.157236 BFGS: 76 16:45:12 5.884853 5.060279 BFGS: 77 16:45:12 5.498262 4.964884 BFGS: 78 16:45:12 5.118234 4.871015 BFGS: 79 16:45:12 4.744597 4.778636 BFGS: 80 16:45:13 4.377160 4.691422 BFGS: 81 16:45:13 4.015477 4.600929 BFGS: 82 16:45:13 3.659794 4.512283 BFGS: 83 16:45:13 3.309965 4.425068 BFGS: 84 16:45:13 2.965858 4.339238 BFGS: 85 16:45:13 2.627348 4.254749 BFGS: 86 16:45:13 2.294319 4.171561 BFGS: 87 16:45:13 1.966660 4.089636 BFGS: 88 16:45:13 1.644266 4.008941 BFGS: 89 16:45:13 1.327036 3.929440 BFGS: 90 16:45:13 1.014876 3.851105 BFGS: 91 16:45:13 0.707560 3.790517 BFGS: 92 16:45:14 0.405078 3.711415 BFGS: 93 16:45:14 0.107342 3.635435 BFGS: 94 16:45:14 -0.185657 3.560580 BFGS: 95 16:45:14 -0.473996 3.486827 BFGS: 96 16:45:14 -0.757751 3.414159 BFGS: 97 16:45:14 -1.036996 3.342558 BFGS: 98 16:45:15 -1.311804 3.272009 BFGS: 99 16:45:15 -1.582244 3.202698 BFGS: 100 16:45:15 -1.848699 3.139663 BFGS: 101 16:45:16 -2.110845 3.071384 BFGS: 102 16:45:16 -2.368807 3.004583 BFGS: 103 16:45:17 -2.622642 2.938825 BFGS: 104 16:45:17 -2.872418 2.874103 BFGS: 105 16:45:18 -3.118201 2.810414 BFGS: 106 16:45:18 -3.360053 2.747755 BFGS: 107 16:45:19 -3.598036 2.686123 BFGS: 108 16:45:19 -3.832237 2.625603 BFGS: 109 16:45:20 -4.063133 2.565944 BFGS: 110 16:45:20 -4.290279 2.507348 BFGS: 111 16:45:20 -4.513939 2.452082 BFGS: 112 16:45:21 -4.733994 2.397010 BFGS: 113 16:45:21 -4.950602 2.340707 BFGS: 114 16:45:21 -5.163581 2.285505 BFGS: 115 16:45:21 -5.372977 2.239761 BFGS: 116 16:45:21 -5.579229 2.206417 BFGS: 117 16:45:21 -5.782011 2.170726 BFGS: 118 16:45:21 -5.981239 2.135015 BFGS: 119 16:45:22 -6.176945 2.099268 BFGS: 120 16:45:22 -6.369294 2.064707 BFGS: 121 16:45:22 -6.558677 2.028693 BFGS: 122 16:45:22 -6.744493 1.992617 BFGS: 123 16:45:22 -6.926764 1.956480 BFGS: 124 16:45:22 -7.105510 1.920284 BFGS: 125 16:45:22 -7.280743 1.884037 BFGS: 126 16:45:22 -7.452497 1.848544 BFGS: 127 16:45:22 -7.620870 1.812167 BFGS: 128 16:45:22 -7.785739 1.775795 BFGS: 129 16:45:23 -7.947107 1.739438 BFGS: 130 16:45:23 -8.104978 1.703120 BFGS: 131 16:45:23 -8.259354 1.666866 BFGS: 132 16:45:23 -8.410239 1.630704 BFGS: 133 16:45:23 -8.557637 1.594665 BFGS: 134 16:45:23 -8.701554 1.558777 BFGS: 135 16:45:23 -8.841999 1.523071 BFGS: 136 16:45:24 -8.978984 1.487576 BFGS: 137 16:45:24 -9.112520 1.452320 BFGS: 138 16:45:24 -9.242624 1.417329 BFGS: 139 16:45:24 -9.369369 1.383462 BFGS: 140 16:45:24 -9.492751 1.348963 BFGS: 141 16:45:24 -9.612754 1.314798 BFGS: 142 16:45:24 -9.729405 1.280985 BFGS: 143 16:45:24 -9.842770 1.248954 BFGS: 144 16:45:24 -9.953069 1.215625 BFGS: 145 16:45:25 -10.060036 1.182678 BFGS: 146 16:45:25 -10.163710 1.150133 BFGS: 147 16:45:25 -10.264125 1.117982 BFGS: 148 16:45:25 -10.361312 1.086210 BFGS: 149 16:45:25 -10.455300 1.054804 BFGS: 150 16:45:25 -10.546117 1.024299 BFGS: 151 16:45:25 -10.634200 0.994821 BFGS: 152 16:45:25 -10.719115 0.964020 BFGS: 153 16:45:25 -10.800897 0.936249 BFGS: 154 16:45:25 -10.879566 0.906028 BFGS: 155 16:45:25 -10.955089 0.876081 BFGS: 156 16:45:25 -11.027484 0.846428 BFGS: 157 16:45:25 -11.096823 0.819909 BFGS: 158 16:45:26 -11.163090 0.790523 BFGS: 159 16:45:26 -11.226261 0.761403 BFGS: 160 16:45:26 -11.286350 0.732545 BFGS: 161 16:45:26 -11.343375 0.703954 BFGS: 162 16:45:26 -11.397493 0.675639 BFGS: 163 16:45:26 -11.448611 0.647639 BFGS: 164 16:45:26 -11.496729 0.619949 BFGS: 165 16:45:26 -11.541887 0.592595 BFGS: 166 16:45:26 -11.584133 0.565607 BFGS: 167 16:45:26 -11.623523 0.539019 BFGS: 168 16:45:26 -11.660125 0.512870 BFGS: 169 16:45:26 -11.694017 0.487201 BFGS: 170 16:45:27 -11.725292 0.462056 BFGS: 171 16:45:27 -11.754093 0.437481 BFGS: 172 16:45:27 -11.780489 0.413525 BFGS: 173 16:45:27 -11.804692 0.393064 BFGS: 174 16:45:27 -11.826854 0.370023 BFGS: 175 16:45:27 -11.847007 0.347797 BFGS: 176 16:45:27 -11.865322 0.326433 BFGS: 177 16:45:27 -11.881981 0.313900 BFGS: 178 16:45:27 -11.897492 0.300553 BFGS: 179 16:45:27 -11.911754 0.286439 BFGS: 180 16:45:27 -11.925056 0.271436 BFGS: 181 16:45:27 -11.937369 0.255302 BFGS: 182 16:45:28 -11.948943 0.237976 BFGS: 183 16:45:28 -11.959979 0.219540 BFGS: 184 16:45:28 -11.970658 0.232267 BFGS: 185 16:45:28 -11.981132 0.247420 BFGS: 186 16:45:28 -11.991524 0.261431 BFGS: 187 16:45:28 -12.001921 0.274339 BFGS: 188 16:45:28 -12.012380 0.286209 BFGS: 189 16:45:28 -12.022901 0.297097 BFGS: 190 16:45:28 -12.033376 0.306988 BFGS: 191 16:45:28 -12.043812 0.316011 BFGS: 192 16:45:28 -12.054211 0.324275 BFGS: 193 16:45:28 -12.064571 0.331861 BFGS: 194 16:45:29 -12.074889 0.338812 BFGS: 195 16:45:29 -12.085167 0.345135 BFGS: 196 16:45:29 -12.095410 0.350801 BFGS: 197 16:45:29 -12.105626 0.355752 BFGS: 198 16:45:29 -12.115827 0.359902 BFGS: 199 16:45:29 -12.126028 0.363153 BFGS: 200 16:45:29 -12.136247 0.365388 BFGS: 201 16:45:29 -12.146509 0.366486 BFGS: 202 16:45:29 -12.156845 0.366317 BFGS: 203 16:45:29 -12.167291 0.364749 BFGS: 204 16:45:29 -12.177895 0.361643 BFGS: 205 16:45:29 -12.188713 0.370420 BFGS: 206 16:45:29 -12.199813 0.389303 BFGS: 207 16:45:30 -12.211355 0.410183 BFGS: 208 16:45:30 -12.223329 0.428820 BFGS: 209 16:45:30 -12.235858 0.447391 BFGS: 210 16:45:30 -12.249058 0.465966 BFGS: 211 16:45:30 -12.263051 0.484613 BFGS: 212 16:45:30 -12.277960 0.503389 BFGS: 213 16:45:31 -12.293908 0.522321 BFGS: 214 16:45:31 -12.311328 0.541391 BFGS: 215 16:45:31 -12.327771 0.559132 BFGS: 216 16:45:31 -12.346113 0.577033 BFGS: 217 16:45:32 -12.366243 0.594774 BFGS: 218 16:45:32 -12.387932 0.611863 BFGS: 219 16:45:33 -12.411115 0.626804 BFGS: 220 16:45:33 -12.433760 0.640552 BFGS: 221 16:45:33 -12.455760 0.651561 BFGS: 222 16:45:34 -12.478632 0.660070 BFGS: 223 16:45:34 -12.502493 0.667665 BFGS: 224 16:45:34 -12.523913 0.670896 BFGS: 225 16:45:35 -12.546139 0.671796 BFGS: 226 16:45:35 -12.568695 0.670575 BFGS: 227 16:45:35 -12.591251 0.667524 BFGS: 228 16:45:36 -12.613608 0.662952 BFGS: 229 16:45:36 -12.635673 0.657138 BFGS: 230 16:45:36 -12.657478 0.650318 BFGS: 231 16:45:37 -12.679019 0.642812 BFGS: 232 16:45:37 -12.700300 0.634602 BFGS: 233 16:45:38 -12.721380 0.625797 BFGS: 234 16:45:38 -12.742326 0.616479 BFGS: 235 16:45:38 -12.763209 0.606711 BFGS: 236 16:45:38 -12.784097 0.596546 BFGS: 237 16:45:38 -12.805062 0.586026 BFGS: 238 16:45:38 -12.826180 0.575187 BFGS: 239 16:45:38 -12.847531 0.564058 BFGS: 240 16:45:38 -12.869210 0.552657 BFGS: 241 16:45:38 -12.891322 0.540988 BFGS: 242 16:45:38 -12.913998 0.529035 BFGS: 243 16:45:38 -12.937397 0.516758 BFGS: 244 16:45:38 -12.961720 0.504074 BFGS: 245 16:45:39 -12.987217 0.490851 BFGS: 246 16:45:39 -13.014202 0.476891 BFGS: 247 16:45:39 -13.043073 0.461900 BFGS: 248 16:45:39 -13.073407 0.445959 BFGS: 249 16:45:39 -13.103935 0.429495 BFGS: 250 16:45:40 -13.133477 0.413362 BFGS: 251 16:45:40 -13.162190 0.397340 BFGS: 252 16:45:40 -13.190162 0.406956 BFGS: 253 16:45:41 -13.217433 0.421528 BFGS: 254 16:45:41 -13.244017 0.436337 BFGS: 255 16:45:42 -13.269969 0.452009 BFGS: 256 16:45:42 -13.294995 0.464363 BFGS: 257 16:45:42 -13.319404 0.475637 BFGS: 258 16:45:43 -13.343295 0.486011 BFGS: 259 16:45:43 -13.366660 0.494614 BFGS: 260 16:45:43 -13.389597 0.500831 BFGS: 261 16:45:43 -13.411931 0.503721 BFGS: 262 16:45:44 -13.433956 0.503706 BFGS: 263 16:45:44 -13.455753 0.500089 BFGS: 264 16:45:44 -13.477435 0.492253 BFGS: 265 16:45:44 -13.499143 0.479539 BFGS: 266 16:45:45 -13.521028 0.461157 BFGS: 267 16:45:45 -13.543244 0.436066 BFGS: 268 16:45:45 -13.565919 0.402765 BFGS: 269 16:45:45 -13.589112 0.358805 BFGS: 270 16:45:45 -13.612698 0.299365 BFGS: 271 16:45:45 -13.635812 0.248718 BFGS: 272 16:45:45 -13.647460 0.221550 BFGS: 273 16:45:45 -13.656749 0.188196 BFGS: 274 16:45:45 -13.664525 0.217553 BFGS: 275 16:45:45 -13.668974 0.230494 BFGS: 276 16:45:45 -13.674671 0.231158 BFGS: 277 16:45:45 -13.684047 0.218839 BFGS: 278 16:45:46 -13.693531 0.202286 BFGS: 279 16:45:46 -13.700791 0.189563 BFGS: 280 16:45:46 -13.707054 0.178689 BFGS: 281 16:45:46 -13.712583 0.169195 BFGS: 282 16:45:46 -13.717621 0.161073 BFGS: 283 16:45:46 -13.722539 0.159463 BFGS: 284 16:45:46 -13.727828 0.168890 BFGS: 285 16:45:46 -13.733991 0.177819 BFGS: 286 16:45:46 -13.741418 0.186033 BFGS: 287 16:45:46 -13.750341 0.193242 BFGS: 288 16:45:46 -13.759639 0.198447 BFGS: 289 16:45:46 -13.768898 0.201740 BFGS: 290 16:45:46 -13.778246 0.208171 BFGS: 291 16:45:46 -13.787733 0.216622 BFGS: 292 16:45:46 -13.797521 0.225949 BFGS: 293 16:45:46 -13.807257 0.226668 BFGS: 294 16:45:47 -13.817361 0.228499 BFGS: 295 16:45:47 -13.827271 0.232116 BFGS: 296 16:45:47 -13.836878 0.230955 BFGS: 297 16:45:47 -13.846807 0.225334 BFGS: 298 16:45:47 -13.856933 0.217919 BFGS: 299 16:45:47 -13.867142 0.208446 BFGS: 300 16:45:47 -13.877355 0.196911 BFGS: 301 16:45:47 -13.887497 0.183309 BFGS: 302 16:45:47 -13.897493 0.175479 BFGS: 303 16:45:47 -13.907258 0.169241 BFGS: 304 16:45:47 -13.916696 0.161344 BFGS: 305 16:45:48 -13.925698 0.162223 BFGS: 306 16:45:48 -13.934139 0.166913 BFGS: 307 16:45:48 -13.941883 0.171539 BFGS: 308 16:45:48 -13.948893 0.175790 BFGS: 309 16:45:48 -13.954616 0.179886 BFGS: 310 16:45:48 -13.959499 0.183603 BFGS: 311 16:45:48 -13.963542 0.186745 BFGS: 312 16:45:48 -13.967207 0.188087 BFGS: 313 16:45:48 -13.971452 0.187844 BFGS: 314 16:45:49 -13.981459 0.194314 BFGS: 315 16:45:49 -13.991597 0.208485 BFGS: 316 16:45:49 -14.002562 0.208744 BFGS: 317 16:45:50 -14.013787 0.201759 BFGS: 318 16:45:50 -14.025476 0.187899 BFGS: 319 16:45:51 -14.037000 0.186603 BFGS: 320 16:45:51 -14.048062 0.183863 BFGS: 321 16:45:51 -14.058500 0.180239 BFGS: 322 16:45:52 -14.068229 0.176024 BFGS: 323 16:45:52 -14.076656 0.171672 BFGS: 324 16:45:53 -14.083872 0.167343 BFGS: 325 16:45:53 -14.090226 0.162978 BFGS: 326 16:45:54 -14.095949 0.158509 BFGS: 327 16:45:54 -14.101206 0.157191 BFGS: 328 16:45:54 -14.106114 0.154751 BFGS: 329 16:45:55 -14.110763 0.150919 BFGS: 330 16:45:55 -14.115219 0.145728 BFGS: 331 16:45:55 -14.119538 0.139189 BFGS: 332 16:45:55 -14.123761 0.131296 BFGS: 333 16:45:55 -14.127926 0.127087 BFGS: 334 16:45:56 -14.132062 0.138570 BFGS: 335 16:45:56 -14.136196 0.148549 BFGS: 336 16:45:56 -14.140352 0.156822 BFGS: 337 16:45:57 -14.144554 0.163081 BFGS: 338 16:45:57 -14.148826 0.166835 BFGS: 339 16:45:57 -14.152948 0.167163 BFGS: 340 16:45:58 -14.156841 0.163189 BFGS: 341 16:45:58 -14.160548 0.153478 BFGS: 342 16:45:58 -14.164114 0.134793 BFGS: 343 16:45:58 -14.167477 0.096535 BFGS: 344 16:45:58 -14.169077 0.097547 BFGS: 345 16:45:58 -14.170235 0.095053 BFGS: 346 16:45:58 -14.170937 0.088491 BFGS: 347 16:45:59 -14.171217 0.082286 BFGS: 348 16:45:59 -14.171443 0.081355 BFGS: 349 16:45:59 -14.172148 0.078519 BFGS: 350 16:45:59 -14.173241 0.074975 BFGS: 351 16:46:00 -14.175244 0.071199 BFGS: 352 16:46:00 -14.177243 0.073610 BFGS: 353 16:46:00 -14.179380 0.077216 BFGS: 354 16:46:00 -14.181756 0.079199 BFGS: 355 16:46:01 -14.184471 0.080038 BFGS: 356 16:46:01 -14.187482 0.079980 BFGS: 357 16:46:01 -14.190773 0.079127 BFGS: 358 16:46:01 -14.194306 0.077553 BFGS: 359 16:46:02 -14.198049 0.076240 BFGS: 360 16:46:02 -14.201964 0.079146 BFGS: 361 16:46:02 -14.206014 0.081408 BFGS: 362 16:46:03 -14.210157 0.083044 BFGS: 363 16:46:03 -14.214381 0.084087 BFGS: 364 16:46:03 -14.218400 0.084860 BFGS: 365 16:46:03 -14.222337 0.085579 BFGS: 366 16:46:03 -14.226104 0.085355 BFGS: 367 16:46:03 -14.229720 0.084613 BFGS: 368 16:46:03 -14.233168 0.084034 BFGS: 369 16:46:03 -14.236779 0.086338 BFGS: 370 16:46:03 -14.240409 0.085902 BFGS: 371 16:46:04 -14.243836 0.087122 BFGS: 372 16:46:04 -14.247020 0.089025 BFGS: 373 16:46:04 -14.249932 0.090974 BFGS: 374 16:46:04 -14.252580 0.092775 BFGS: 375 16:46:04 -14.254977 0.094287 BFGS: 376 16:46:04 -14.257142 0.095413 BFGS: 377 16:46:04 -14.259107 0.096040 BFGS: 378 16:46:04 -14.260913 0.096027 BFGS: 379 16:46:04 -14.262620 0.095174 BFGS: 380 16:46:04 -14.264287 0.093205 BFGS: 381 16:46:05 -14.265944 0.089913 BFGS: 382 16:46:05 -14.267712 0.085019 BFGS: 383 16:46:05 -14.269701 0.078217 BFGS: 384 16:46:05 -14.271994 0.069099 BFGS: 385 16:46:05 -14.274646 0.056995 BFGS: 386 16:46:06 -14.277674 0.046957 BFGS: 387 16:46:06 -14.280939 0.030242 BFGS: 388 16:46:07 -14.282430 0.013024 BFGS: 389 16:46:07 -14.282934 0.007204 BFGS: 390 16:46:08 -14.283151 0.003193 BFGS: 391 16:46:09 -14.283163 0.000799 BFGS: 392 16:46:09 -14.283164 0.000511 BFGS: 393 16:46:10 -14.283164 0.000284 BFGS: 394 16:46:10 -14.283164 0.000122 BFGS: 395 16:46:11 -14.283164 0.000081 BFGS: 396 16:46:11 -14.283164 0.000058 BFGS: 397 16:46:12 -14.283164 0.000020 BFGS: 398 16:46:12 -14.283164 0.000006 BFGS: 399 16:46:12 -14.283164 0.000002 BFGS: 400 16:46:13 -14.283164 0.000001 BFGS: 401 16:46:13 -14.283164 0.000000 BFGS: 402 16:46:13 -14.283164 0.000000 BFGS: 403 16:46:14 -14.283164 0.000000 BFGS: 404 16:46:14 -14.283164 0.000000 BFGS: 405 16:46:14 -14.283164 0.000000 Minimization converged after 405 steps. Maximum force component: 3.415615183050003e-09 eV/Angstrom Maximum stress component: 1.9853388823866234e-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] [6.26887520e-35 7.94680295e-02 9.32500000e-01] [5.00000000e-01 4.20531971e-01 4.32500000e-01] [5.00000000e-01 5.79468029e-01 9.32500000e-01] [8.00364716e-36 6.30474913e-01 6.35524276e-01] [1.35475509e-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] [0.00000000e+00 2.02631369e-01 4.32500000e-01] [5.00000000e-01 2.97368631e-01 9.32500000e-01] [5.00000000e-01 7.02631369e-01 4.32500000e-01] [1.51789726e-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([6.227545968026051, 14.026929967772457, 8.773579610708548]) forces = [[ 0.00000000e+00 -5.70653785e-10 2.53262886e-09] [ 0.00000000e+00 5.70653785e-10 2.53262886e-09] [ 0.00000000e+00 -5.70653785e-10 2.53262886e-09] [ 0.00000000e+00 5.70653785e-10 2.53262886e-09] [ 0.00000000e+00 -5.89594488e-10 -7.36975056e-10] [ 0.00000000e+00 5.89594488e-10 -7.36975056e-10] [ 0.00000000e+00 -5.89594488e-10 -7.36975056e-10] [ 0.00000000e+00 5.89594488e-10 -7.36975056e-10] [ 0.00000000e+00 3.97331982e-10 1.61996135e-09] [ 0.00000000e+00 -3.97331982e-10 1.61996135e-09] [ 0.00000000e+00 3.97331982e-10 1.61996135e-09] [ 0.00000000e+00 -3.97331982e-10 1.61996135e-09] [ 0.00000000e+00 1.08571253e-09 -3.41561518e-09] [ 0.00000000e+00 -1.08571253e-09 -3.41561518e-09] [ 0.00000000e+00 1.08571253e-09 -3.41561518e-09] [ 0.00000000e+00 -1.08571253e-09 -3.41561518e-09]] stress = [ 1.41601745e-11 -1.40876961e-11 -1.98533888e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.8926977463232241 =============================================== 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.