element(s): ['F', 'I'] AFLOW prototype label: A7B_oC32_41_a3b_a Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.117', '1.0183503', '0.7047384', '0.70502634', '0.0018732689', '0.91842676', '0.090485193', '0.24200469', '0.88554142', '0.65986473', '0.41050665', '0.83757218', '0.38090861', '0.50178885'] Parameter values for parameter set 1: ['9.6689', '0.81608042', '0.70404079', '0.23339007', '0.51145521', '0.65172109', '0.63898117', '0.44648991', '0.61695349', '0.99828218', '0.23739759', '0.095570975', '0.20345725', '0.47970986'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'F', 'F', 'I'] representative atom coordinates = [[0. 0. 0.70502634] [0.91842676 0.59048519 0.74200469] [0.88554142 0.15986473 0.91050665] [0.83757218 0.88090861 0.00178885] [0. 0. 0.00187327]] spacegroup = 41 cell = [[9.117, 0, 0], [0, 9.2843, 0], [0, 0, 6.4251]] ========================================= Step Time Energy fmax BFGS: 0 17:05:56 525.141911 45.0893 BFGS: 1 17:05:56 468.899705 40.1712 BFGS: 2 17:05:56 416.799102 35.7075 BFGS: 3 17:05:56 375.618466 32.0945 BFGS: 4 17:05:56 345.141826 29.3768 BFGS: 5 17:05:56 321.302702 27.2254 BFGS: 6 17:05:56 301.985543 25.4705 BFGS: 7 17:05:56 285.814648 23.9960 BFGS: 8 17:05:56 271.915924 22.7280 BFGS: 9 17:05:56 259.716004 21.6191 BFGS: 10 17:05:57 248.817215 20.6328 BFGS: 11 17:05:57 238.940499 19.7455 BFGS: 12 17:05:57 229.857372 18.9344 BFGS: 13 17:05:57 221.392539 18.1834 BFGS: 14 17:05:57 213.485510 17.4846 BFGS: 15 17:05:57 206.042337 16.9082 BFGS: 16 17:05:57 198.986942 16.4518 BFGS: 17 17:05:57 192.254070 16.0251 BFGS: 18 17:05:57 185.795799 15.6323 BFGS: 19 17:05:57 179.588550 15.2593 BFGS: 20 17:05:58 173.609115 14.9047 BFGS: 21 17:05:58 167.835265 14.5624 BFGS: 22 17:05:58 162.268666 14.2280 BFGS: 23 17:05:58 156.907661 13.9012 BFGS: 24 17:05:58 151.750017 13.5764 BFGS: 25 17:05:58 146.790772 13.2549 BFGS: 26 17:05:58 142.028286 12.9275 BFGS: 27 17:05:58 137.464243 12.6060 BFGS: 28 17:05:58 133.093929 12.2827 BFGS: 29 17:05:58 128.913849 11.9620 BFGS: 30 17:05:59 124.918370 11.6444 BFGS: 31 17:05:59 121.101895 11.3310 BFGS: 32 17:05:59 117.455459 11.0234 BFGS: 33 17:05:59 113.974473 10.8784 BFGS: 34 17:05:59 110.651177 10.7371 BFGS: 35 17:05:59 107.477445 10.6002 BFGS: 36 17:05:59 104.446169 10.4624 BFGS: 37 17:05:59 101.549349 10.3269 BFGS: 38 17:05:59 98.780707 10.1935 BFGS: 39 17:05:59 96.132314 10.0645 BFGS: 40 17:05:59 93.598373 9.9364 BFGS: 41 17:05:59 91.173228 9.8134 BFGS: 42 17:06:00 88.851004 9.6912 BFGS: 43 17:06:00 86.626867 9.5722 BFGS: 44 17:06:00 84.495489 9.4563 BFGS: 45 17:06:00 82.451718 9.3434 BFGS: 46 17:06:00 80.490617 9.2407 BFGS: 47 17:06:00 78.608444 9.1384 BFGS: 48 17:06:00 76.800111 9.0338 BFGS: 49 17:06:00 75.061632 8.9319 BFGS: 50 17:06:00 73.388746 8.8327 BFGS: 51 17:06:00 71.778264 8.7361 BFGS: 52 17:06:00 70.226744 8.6420 BFGS: 53 17:06:00 68.730936 8.5501 BFGS: 54 17:06:00 67.287558 8.4585 BFGS: 55 17:06:00 65.892344 8.3707 BFGS: 56 17:06:01 64.544157 8.2850 BFGS: 57 17:06:01 63.240246 8.2013 BFGS: 58 17:06:01 61.977772 8.1191 BFGS: 59 17:06:01 60.755190 8.0386 BFGS: 60 17:06:01 59.570334 7.9597 BFGS: 61 17:06:01 58.421176 7.8823 BFGS: 62 17:06:01 57.305814 7.8063 BFGS: 63 17:06:01 56.222386 7.7329 BFGS: 64 17:06:01 55.169399 7.6595 BFGS: 65 17:06:01 54.145165 7.5877 BFGS: 66 17:06:01 53.148271 7.5177 BFGS: 67 17:06:02 52.177467 7.4475 BFGS: 68 17:06:02 51.231191 7.3785 BFGS: 69 17:06:02 50.308272 7.3124 BFGS: 70 17:06:02 49.407678 7.2469 BFGS: 71 17:06:02 48.528460 7.1807 BFGS: 72 17:06:02 47.669376 7.1155 BFGS: 73 17:06:02 46.829280 7.0512 BFGS: 74 17:06:02 46.007065 6.9877 BFGS: 75 17:06:03 45.202433 6.9250 BFGS: 76 17:06:03 44.414609 6.8631 BFGS: 77 17:06:03 43.642865 6.8020 BFGS: 78 17:06:03 42.886518 6.7417 BFGS: 79 17:06:03 42.144924 6.6821 BFGS: 80 17:06:03 41.417348 6.6252 BFGS: 81 17:06:03 40.703346 6.5669 BFGS: 82 17:06:03 40.002189 6.5123 BFGS: 83 17:06:03 39.313447 6.4552 BFGS: 84 17:06:04 38.636847 6.3987 BFGS: 85 17:06:04 37.971797 6.3431 BFGS: 86 17:06:04 37.317656 6.2879 BFGS: 87 17:06:04 36.674373 6.2334 BFGS: 88 17:06:05 36.041565 6.1795 BFGS: 89 17:06:05 35.418696 6.1295 BFGS: 90 17:06:05 34.805289 6.0762 BFGS: 91 17:06:05 34.201251 6.0258 BFGS: 92 17:06:05 33.606536 5.9738 BFGS: 93 17:06:05 33.020669 5.9225 BFGS: 94 17:06:06 32.443372 5.8717 BFGS: 95 17:06:06 31.874380 5.8215 BFGS: 96 17:06:06 31.313436 5.7718 BFGS: 97 17:06:06 30.760299 5.7227 BFGS: 98 17:06:06 30.214735 5.6741 BFGS: 99 17:06:06 29.676522 5.6260 BFGS: 100 17:06:06 29.145446 5.5784 BFGS: 101 17:06:07 28.621302 5.5313 BFGS: 102 17:06:07 28.103894 5.4846 BFGS: 103 17:06:07 27.593032 5.4384 BFGS: 104 17:06:07 27.088518 5.3927 BFGS: 105 17:06:07 26.589846 5.3473 BFGS: 106 17:06:07 26.097186 5.3024 BFGS: 107 17:06:07 25.610399 5.2579 BFGS: 108 17:06:07 25.129325 5.2139 BFGS: 109 17:06:07 24.653757 5.1702 BFGS: 110 17:06:07 24.183399 5.1270 BFGS: 111 17:06:07 23.718336 5.0841 BFGS: 112 17:06:08 23.258419 5.0417 BFGS: 113 17:06:08 22.803507 4.9995 BFGS: 114 17:06:08 22.353456 4.9580 BFGS: 115 17:06:08 21.907869 4.9169 BFGS: 116 17:06:08 21.466796 4.8757 BFGS: 117 17:06:09 21.030199 4.8349 BFGS: 118 17:06:09 20.597955 4.7944 BFGS: 119 17:06:09 20.169937 4.7543 BFGS: 120 17:06:09 19.746022 4.7145 BFGS: 121 17:06:09 19.326089 4.6749 BFGS: 122 17:06:09 18.909955 4.6357 BFGS: 123 17:06:09 18.497020 4.5967 BFGS: 124 17:06:09 18.087737 4.5581 BFGS: 125 17:06:09 17.681981 4.5197 BFGS: 126 17:06:10 17.279632 4.4815 BFGS: 127 17:06:10 16.880575 4.4436 BFGS: 128 17:06:10 16.484690 4.4060 BFGS: 129 17:06:10 16.091862 4.3686 BFGS: 130 17:06:10 15.701973 4.3315 BFGS: 131 17:06:10 15.314907 4.2946 BFGS: 132 17:06:10 14.930545 4.2579 BFGS: 133 17:06:10 14.548621 4.2218 BFGS: 134 17:06:10 14.169082 4.1856 BFGS: 135 17:06:10 13.791917 4.1495 BFGS: 136 17:06:10 13.417004 4.1136 BFGS: 137 17:06:10 13.044226 4.0778 BFGS: 138 17:06:11 12.673465 4.0422 BFGS: 139 17:06:11 12.304602 4.0068 BFGS: 140 17:06:11 11.937521 3.9715 BFGS: 141 17:06:11 11.572105 3.9364 BFGS: 142 17:06:11 11.208239 3.9014 BFGS: 143 17:06:12 10.845810 3.8665 BFGS: 144 17:06:12 10.484704 3.8317 BFGS: 145 17:06:12 10.124813 3.7970 BFGS: 146 17:06:13 9.766014 3.7647 BFGS: 147 17:06:13 9.408117 3.7307 BFGS: 148 17:06:14 9.051154 3.6960 BFGS: 149 17:06:14 8.694987 3.6613 BFGS: 150 17:06:14 8.339525 3.6267 BFGS: 151 17:06:15 7.984589 3.5952 BFGS: 152 17:06:15 7.630160 3.5605 BFGS: 153 17:06:15 7.276185 3.5257 BFGS: 154 17:06:16 6.922599 3.4911 BFGS: 155 17:06:16 6.569340 3.4565 BFGS: 156 17:06:16 6.216354 3.4219 BFGS: 157 17:06:17 5.863593 3.3873 BFGS: 158 17:06:17 5.511015 3.3527 BFGS: 159 17:06:18 5.158587 3.3181 BFGS: 160 17:06:18 4.806168 3.2839 BFGS: 161 17:06:19 4.453557 3.2493 BFGS: 162 17:06:19 4.101097 3.2146 BFGS: 163 17:06:20 3.748787 3.1798 BFGS: 164 17:06:20 3.396635 3.1450 BFGS: 165 17:06:20 3.044655 3.1101 BFGS: 166 17:06:21 2.692874 3.0752 BFGS: 167 17:06:21 2.341325 3.0403 BFGS: 168 17:06:22 1.989976 3.0053 BFGS: 169 17:06:22 1.638941 2.9702 BFGS: 170 17:06:22 1.288296 2.9350 BFGS: 171 17:06:23 0.938110 2.8998 BFGS: 172 17:06:23 0.588460 2.8646 BFGS: 173 17:06:24 0.239430 2.8293 BFGS: 174 17:06:24 -0.109035 2.7940 BFGS: 175 17:06:24 -0.457195 2.7610 BFGS: 176 17:06:25 -0.804587 2.7254 BFGS: 177 17:06:25 -1.150973 2.6929 BFGS: 178 17:06:26 -1.496454 2.6572 BFGS: 179 17:06:26 -1.840658 2.6214 BFGS: 180 17:06:27 -2.183476 2.5856 BFGS: 181 17:06:27 -2.524788 2.5500 BFGS: 182 17:06:28 -2.864496 2.5149 BFGS: 183 17:06:29 -3.202643 2.4794 BFGS: 184 17:06:30 -3.538963 2.4460 BFGS: 185 17:06:30 -3.873590 2.4120 BFGS: 186 17:06:31 -4.206417 2.3766 BFGS: 187 17:06:32 -4.537004 2.3421 BFGS: 188 17:06:32 -4.865612 2.3072 BFGS: 189 17:06:33 -5.191671 2.2726 BFGS: 190 17:06:33 -5.515156 2.2385 BFGS: 191 17:06:34 -5.836160 2.2044 BFGS: 192 17:06:35 -6.154490 2.1715 BFGS: 193 17:06:35 -6.469958 2.1380 BFGS: 194 17:06:36 -6.782472 2.1049 BFGS: 195 17:06:36 -7.091974 2.0721 BFGS: 196 17:06:36 -7.398410 2.0397 BFGS: 197 17:06:37 -7.701820 2.0084 BFGS: 198 17:06:37 -8.002170 1.9768 BFGS: 199 17:06:38 -8.299314 1.9456 BFGS: 200 17:06:38 -8.593221 1.9149 BFGS: 201 17:06:38 -8.883866 1.8847 BFGS: 202 17:06:39 -9.171510 1.8553 BFGS: 203 17:06:39 -9.456166 1.8260 BFGS: 204 17:06:39 -9.737412 1.7972 BFGS: 205 17:06:39 -10.015251 1.7689 BFGS: 206 17:06:39 -10.289982 1.7448 BFGS: 207 17:06:40 -10.561617 1.7172 BFGS: 208 17:06:40 -10.829777 1.6901 BFGS: 209 17:06:41 -11.094476 1.6636 BFGS: 210 17:06:42 -11.355725 1.6376 BFGS: 211 17:06:42 -11.613534 1.6122 BFGS: 212 17:06:42 -11.867912 1.5874 BFGS: 213 17:06:43 -12.118867 1.5631 BFGS: 214 17:06:43 -12.366402 1.5394 BFGS: 215 17:06:44 -12.610521 1.5162 BFGS: 216 17:06:44 -12.851222 1.4935 BFGS: 217 17:06:45 -13.088503 1.4713 BFGS: 218 17:06:45 -13.322358 1.4496 BFGS: 219 17:06:46 -13.552778 1.4284 BFGS: 220 17:06:46 -13.779752 1.4076 BFGS: 221 17:06:47 -14.003265 1.3873 BFGS: 222 17:06:47 -14.223299 1.3756 BFGS: 223 17:06:47 -14.439878 1.3683 BFGS: 224 17:06:48 -14.653178 1.3576 BFGS: 225 17:06:48 -14.862909 1.3473 BFGS: 226 17:06:49 -15.069054 1.3370 BFGS: 227 17:06:49 -15.271736 1.3272 BFGS: 228 17:06:49 -15.470984 1.3170 BFGS: 229 17:06:49 -15.666542 1.3068 BFGS: 230 17:06:50 -15.858390 1.2967 BFGS: 231 17:06:50 -16.046508 1.2866 BFGS: 232 17:06:51 -16.230875 1.2765 BFGS: 233 17:06:51 -16.411477 1.2664 BFGS: 234 17:06:52 -16.588452 1.2572 BFGS: 235 17:06:52 -16.761811 1.2470 BFGS: 236 17:06:52 -16.931406 1.2368 BFGS: 237 17:06:53 -17.097435 1.2274 BFGS: 238 17:06:53 -17.259688 1.2172 BFGS: 239 17:06:54 -17.418121 1.2070 BFGS: 240 17:06:54 -17.572758 1.1968 BFGS: 241 17:06:54 -17.723632 1.1865 BFGS: 242 17:06:55 -17.870779 1.1763 BFGS: 243 17:06:56 -18.014245 1.1660 BFGS: 244 17:06:56 -18.154081 1.1558 BFGS: 245 17:06:56 -18.290558 1.1466 BFGS: 246 17:06:56 -18.423554 1.1362 BFGS: 247 17:06:56 -18.553191 1.1258 BFGS: 248 17:06:56 -18.679470 1.1153 BFGS: 249 17:06:56 -18.802450 1.1048 BFGS: 250 17:06:57 -18.922216 1.0944 BFGS: 251 17:06:57 -19.038886 1.0825 BFGS: 252 17:06:57 -19.152563 1.0718 BFGS: 253 17:06:58 -19.263302 1.0613 BFGS: 254 17:06:58 -19.371204 1.0506 BFGS: 255 17:06:58 -19.476674 1.0425 BFGS: 256 17:06:59 -19.579543 1.0323 BFGS: 257 17:06:59 -19.680200 1.0212 BFGS: 258 17:07:00 -19.778445 1.0102 BFGS: 259 17:07:00 -19.874297 0.9992 BFGS: 260 17:07:00 -19.967994 0.9882 BFGS: 261 17:07:01 -20.059530 0.9771 BFGS: 262 17:07:01 -20.149002 0.9660 BFGS: 263 17:07:02 -20.236517 0.9548 BFGS: 264 17:07:02 -20.322177 0.9436 BFGS: 265 17:07:02 -20.406080 0.9324 BFGS: 266 17:07:03 -20.488319 0.9212 BFGS: 267 17:07:03 -20.569111 0.9104 BFGS: 268 17:07:03 -20.648461 0.8990 BFGS: 269 17:07:03 -20.726375 0.8877 BFGS: 270 17:07:04 -20.802932 0.8762 BFGS: 271 17:07:04 -20.878307 0.8671 BFGS: 272 17:07:04 -20.952571 0.8555 BFGS: 273 17:07:05 -21.025665 0.8439 BFGS: 274 17:07:05 -21.097874 0.8326 BFGS: 275 17:07:06 -21.168974 0.8232 BFGS: 276 17:07:06 -21.239076 0.8108 BFGS: 277 17:07:06 -21.308313 0.8018 BFGS: 278 17:07:06 -21.376646 0.7907 BFGS: 279 17:07:07 -21.444173 0.7785 BFGS: 280 17:07:07 -21.510819 0.7663 BFGS: 281 17:07:07 -21.576809 0.7565 BFGS: 282 17:07:08 -21.641902 0.7439 BFGS: 283 17:07:08 -21.706176 0.7313 BFGS: 284 17:07:08 -21.769653 0.7187 BFGS: 285 17:07:08 -21.832375 0.7070 BFGS: 286 17:07:09 -21.894399 0.6944 BFGS: 287 17:07:09 -21.955668 0.6818 BFGS: 288 17:07:09 -22.016200 0.6691 BFGS: 289 17:07:10 -22.076007 0.6564 BFGS: 290 17:07:11 -22.135094 0.6438 BFGS: 291 17:07:11 -22.193358 0.6311 BFGS: 292 17:07:11 -22.250617 0.6185 BFGS: 293 17:07:12 -22.307171 0.6153 BFGS: 294 17:07:12 -22.362604 0.6163 BFGS: 295 17:07:12 -22.417088 0.6168 BFGS: 296 17:07:13 -22.470645 0.6169 BFGS: 297 17:07:13 -22.523293 0.6167 BFGS: 298 17:07:13 -22.575047 0.6161 BFGS: 299 17:07:14 -22.625925 0.6151 BFGS: 300 17:07:14 -22.675940 0.6137 BFGS: 301 17:07:14 -22.725106 0.6120 BFGS: 302 17:07:15 -22.773437 0.6100 BFGS: 303 17:07:15 -22.820965 0.6077 BFGS: 304 17:07:15 -22.867734 0.6051 BFGS: 305 17:07:15 -22.913704 0.6022 BFGS: 306 17:07:16 -22.958922 0.6006 BFGS: 307 17:07:16 -23.003409 0.5970 BFGS: 308 17:07:16 -23.047250 0.5933 BFGS: 309 17:07:16 -23.090196 0.5894 BFGS: 310 17:07:17 -23.132457 0.5853 BFGS: 311 17:07:17 -23.173863 0.5809 BFGS: 312 17:07:17 -23.214538 0.5764 BFGS: 313 17:07:17 -23.254492 0.5716 BFGS: 314 17:07:17 -23.293729 0.5667 BFGS: 315 17:07:17 -23.332258 0.5615 BFGS: 316 17:07:18 -23.370082 0.5562 BFGS: 317 17:07:18 -23.407320 0.5507 BFGS: 318 17:07:18 -23.443750 0.5452 BFGS: 319 17:07:18 -23.479493 0.5394 BFGS: 320 17:07:19 -23.514554 0.5335 BFGS: 321 17:07:19 -23.548935 0.5275 BFGS: 322 17:07:19 -23.582639 0.5240 BFGS: 323 17:07:20 -23.615668 0.5212 BFGS: 324 17:07:20 -23.648023 0.5183 BFGS: 325 17:07:20 -23.679705 0.5153 BFGS: 326 17:07:20 -23.710715 0.5122 BFGS: 327 17:07:21 -23.741053 0.5091 BFGS: 328 17:07:21 -23.770719 0.5059 BFGS: 329 17:07:21 -23.799713 0.5025 BFGS: 330 17:07:21 -23.828034 0.4991 BFGS: 331 17:07:22 -23.855683 0.4955 BFGS: 332 17:07:22 -23.882658 0.4917 BFGS: 333 17:07:22 -23.908961 0.4878 BFGS: 334 17:07:22 -23.934592 0.4838 BFGS: 335 17:07:23 -23.959554 0.4795 BFGS: 336 17:07:23 -23.983848 0.4751 BFGS: 337 17:07:23 -24.007481 0.4705 BFGS: 338 17:07:23 -24.030459 0.4658 BFGS: 339 17:07:24 -24.052793 0.4608 BFGS: 340 17:07:24 -24.074496 0.4556 BFGS: 341 17:07:24 -24.095587 0.4502 BFGS: 342 17:07:24 -24.116094 0.4446 BFGS: 343 17:07:24 -24.136052 0.4387 BFGS: 344 17:07:25 -24.155508 0.4326 BFGS: 345 17:07:25 -24.174527 0.4262 BFGS: 346 17:07:25 -24.193199 0.4194 BFGS: 347 17:07:25 -24.211650 0.4123 BFGS: 348 17:07:26 -24.230063 0.4047 BFGS: 349 17:07:26 -24.248712 0.3964 BFGS: 350 17:07:26 -24.268043 0.3870 BFGS: 351 17:07:26 -24.288849 0.3759 BFGS: 352 17:07:27 -24.312820 0.3615 BFGS: 353 17:07:27 -24.345373 0.3494 BFGS: 354 17:07:27 -24.374157 0.3342 BFGS: 355 17:07:27 -24.393967 0.3237 BFGS: 356 17:07:27 -24.412579 0.3143 BFGS: 357 17:07:28 -24.430074 0.3051 BFGS: 358 17:07:28 -24.446084 0.2959 BFGS: 359 17:07:28 -24.460946 0.2863 BFGS: 360 17:07:29 -24.474809 0.2760 BFGS: 361 17:07:29 -24.487767 0.2646 BFGS: 362 17:07:29 -24.499907 0.2519 BFGS: 363 17:07:29 -24.511350 0.2424 BFGS: 364 17:07:30 -24.522307 0.2366 BFGS: 365 17:07:30 -24.533219 0.2301 BFGS: 366 17:07:30 -24.545268 0.2220 BFGS: 367 17:07:30 -24.559268 0.2133 BFGS: 368 17:07:30 -24.577658 0.2069 BFGS: 369 17:07:31 -24.592047 0.2046 BFGS: 370 17:07:31 -24.603835 0.2036 BFGS: 371 17:07:31 -24.614366 0.2030 BFGS: 372 17:07:31 -24.623926 0.2027 BFGS: 373 17:07:32 -24.632599 0.2024 BFGS: 374 17:07:32 -24.640421 0.2021 BFGS: 375 17:07:32 -24.647422 0.2017 BFGS: 376 17:07:32 -24.653637 0.2013 BFGS: 377 17:07:32 -24.659124 0.2008 BFGS: 378 17:07:33 -24.663974 0.2001 BFGS: 379 17:07:33 -24.668347 0.1991 BFGS: 380 17:07:33 -24.672531 0.1976 BFGS: 381 17:07:33 -24.677069 0.1954 BFGS: 382 17:07:33 -24.683040 0.1917 BFGS: 383 17:07:33 -24.692950 0.1846 BFGS: 384 17:07:33 -24.712257 0.1688 BFGS: 385 17:07:33 -24.723795 0.1609 BFGS: 386 17:07:33 -24.733685 0.1571 BFGS: 387 17:07:33 -24.742777 0.1618 BFGS: 388 17:07:33 -24.751179 0.1659 BFGS: 389 17:07:34 -24.758903 0.1694 BFGS: 390 17:07:34 -24.765958 0.1723 BFGS: 391 17:07:34 -24.772364 0.1747 BFGS: 392 17:07:34 -24.778158 0.1765 BFGS: 393 17:07:34 -24.783390 0.1777 BFGS: 394 17:07:34 -24.788124 0.1782 BFGS: 395 17:07:34 -24.792448 0.1780 BFGS: 396 17:07:34 -24.796472 0.1770 BFGS: 397 17:07:35 -24.800334 0.1750 BFGS: 398 17:07:35 -24.804208 0.1721 BFGS: 399 17:07:35 -24.808295 0.1680 BFGS: 400 17:07:35 -24.812818 0.1739 BFGS: 401 17:07:36 -24.818003 0.1796 BFGS: 402 17:07:36 -24.824070 0.1848 BFGS: 403 17:07:36 -24.831227 0.1894 BFGS: 404 17:07:37 -24.839666 0.1934 BFGS: 405 17:07:37 -24.849570 0.1966 BFGS: 406 17:07:37 -24.861114 0.1990 BFGS: 407 17:07:37 -24.874810 0.1997 BFGS: 408 17:07:37 -24.888893 0.2004 BFGS: 409 17:07:37 -24.905034 0.1998 BFGS: 410 17:07:37 -24.923289 0.1978 BFGS: 411 17:07:38 -24.939660 0.1949 BFGS: 412 17:07:38 -24.954557 0.1914 BFGS: 413 17:07:38 -24.968460 0.1969 BFGS: 414 17:07:38 -24.981669 0.2030 BFGS: 415 17:07:39 -24.994382 0.2087 BFGS: 416 17:07:39 -25.006732 0.2141 BFGS: 417 17:07:39 -25.018811 0.2192 BFGS: 418 17:07:39 -25.030831 0.2249 BFGS: 419 17:07:40 -25.042354 0.2286 BFGS: 420 17:07:40 -25.053914 0.2321 BFGS: 421 17:07:40 -25.065459 0.2353 BFGS: 422 17:07:40 -25.076974 0.2382 BFGS: 423 17:07:41 -25.088455 0.2408 BFGS: 424 17:07:41 -25.099909 0.2429 BFGS: 425 17:07:41 -25.111519 0.2445 BFGS: 426 17:07:42 -25.122695 0.2456 BFGS: 427 17:07:42 -25.133992 0.2464 BFGS: 428 17:07:42 -25.145359 0.2466 BFGS: 429 17:07:42 -25.156777 0.2463 BFGS: 430 17:07:43 -25.168234 0.2455 BFGS: 431 17:07:43 -25.179725 0.2442 BFGS: 432 17:07:43 -25.191248 0.2423 BFGS: 433 17:07:43 -25.202804 0.2398 BFGS: 434 17:07:44 -25.214395 0.2368 BFGS: 435 17:07:44 -25.226026 0.2332 BFGS: 436 17:07:44 -25.237701 0.2290 BFGS: 437 17:07:44 -25.249426 0.2241 BFGS: 438 17:07:45 -25.261207 0.2187 BFGS: 439 17:07:45 -25.273053 0.2127 BFGS: 440 17:07:45 -25.284972 0.2060 BFGS: 441 17:07:45 -25.296973 0.1986 BFGS: 442 17:07:46 -25.309068 0.1906 BFGS: 443 17:07:46 -25.321267 0.1818 BFGS: 444 17:07:46 -25.333580 0.1722 BFGS: 445 17:07:46 -25.346049 0.1617 BFGS: 446 17:07:46 -25.358093 0.1545 BFGS: 447 17:07:46 -25.370268 0.1600 BFGS: 448 17:07:47 -25.382587 0.1642 BFGS: 449 17:07:47 -25.395064 0.1665 BFGS: 450 17:07:47 -25.407695 0.1664 BFGS: 451 17:07:47 -25.420462 0.1625 BFGS: 452 17:07:47 -25.433331 0.1519 BFGS: 453 17:07:47 -25.446447 0.1373 BFGS: 454 17:07:47 -25.454801 0.1347 BFGS: 455 17:07:48 -25.462523 0.1206 BFGS: 456 17:07:48 -25.468403 0.1051 BFGS: 457 17:07:48 -25.473487 0.0880 BFGS: 458 17:07:48 -25.477780 0.0692 BFGS: 459 17:07:49 -25.481150 0.0543 BFGS: 460 17:07:49 -25.483259 0.0471 BFGS: 461 17:07:49 -25.484400 0.0484 BFGS: 462 17:07:50 -25.487437 0.0411 BFGS: 463 17:07:50 -25.488789 0.0324 BFGS: 464 17:07:50 -25.489545 0.0315 BFGS: 465 17:07:50 -25.489732 0.0323 BFGS: 466 17:07:51 -25.489953 0.0325 BFGS: 467 17:07:51 -25.490137 0.0320 BFGS: 468 17:07:51 -25.490376 0.0308 BFGS: 469 17:07:51 -25.490695 0.0292 BFGS: 470 17:07:52 -25.491209 0.0279 BFGS: 471 17:07:52 -25.491853 0.0287 BFGS: 472 17:07:52 -25.492400 0.0283 BFGS: 473 17:07:52 -25.492703 0.0272 BFGS: 474 17:07:53 -25.492905 0.0261 BFGS: 475 17:07:53 -25.493185 0.0266 BFGS: 476 17:07:53 -25.493608 0.0273 BFGS: 477 17:07:53 -25.494120 0.0276 BFGS: 478 17:07:54 -25.494629 0.0289 BFGS: 479 17:07:54 -25.495161 0.0327 BFGS: 480 17:07:54 -25.495870 0.0366 BFGS: 481 17:07:54 -25.496893 0.0369 BFGS: 482 17:07:55 -25.498103 0.0323 BFGS: 483 17:07:55 -25.499058 0.0343 BFGS: 484 17:07:55 -25.499715 0.0387 BFGS: 485 17:07:55 -25.500150 0.0395 BFGS: 486 17:07:56 -25.500830 0.0389 BFGS: 487 17:07:56 -25.501806 0.0363 BFGS: 488 17:07:56 -25.503049 0.0324 BFGS: 489 17:07:56 -25.504561 0.0275 BFGS: 490 17:07:57 -25.505723 0.0252 BFGS: 491 17:07:57 -25.506573 0.0235 BFGS: 492 17:07:57 -25.507056 0.0241 BFGS: 493 17:07:57 -25.507271 0.0242 BFGS: 494 17:07:58 -25.507757 0.0232 BFGS: 495 17:07:58 -25.508385 0.0206 BFGS: 496 17:07:58 -25.509389 0.0149 BFGS: 497 17:07:58 -25.510135 0.0122 BFGS: 498 17:07:58 -25.510473 0.0110 BFGS: 499 17:07:59 -25.510513 0.0103 BFGS: 500 17:07:59 -25.510520 0.0106 BFGS: 501 17:07:59 -25.510530 0.0107 BFGS: 502 17:07:59 -25.510558 0.0108 BFGS: 503 17:08:00 -25.510624 0.0109 BFGS: 504 17:08:00 -25.510785 0.0106 BFGS: 505 17:08:00 -25.511120 0.0092 BFGS: 506 17:08:00 -25.511651 0.0093 BFGS: 507 17:08:00 -25.512090 0.0072 BFGS: 508 17:08:01 -25.512312 0.0023 BFGS: 509 17:08:01 -25.512337 0.0004 BFGS: 510 17:08:01 -25.512339 0.0002 BFGS: 511 17:08:01 -25.512339 0.0001 BFGS: 512 17:08:01 -25.512339 0.0000 BFGS: 513 17:08:02 -25.512339 0.0000 BFGS: 514 17:08:02 -25.512339 0.0000 BFGS: 515 17:08:02 -25.512339 0.0000 BFGS: 516 17:08:03 -25.512339 0.0000 BFGS: 517 17:08:03 -25.512339 0.0000 BFGS: 518 17:08:03 -25.512339 0.0000 Minimization converged after 518 steps. Maximum force component: 1.7361198381236095e-09 eV/Angstrom Maximum stress component: 2.7127787536842007e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I', 'I'] basis = [[0.00000000e+00 0.00000000e+00 4.39437499e-01] [5.00000000e-01 5.00000000e-01 4.39437499e-01] [0.00000000e+00 5.00000000e-01 9.39437499e-01] [5.00000000e-01 0.00000000e+00 9.39437499e-01] [1.67627023e-10 7.50000000e-01 6.89437499e-01] [1.00000000e+00 2.50000000e-01 6.89437499e-01] [5.00000000e-01 7.50000000e-01 6.89437499e-01] [5.00000000e-01 2.50000000e-01 6.89437499e-01] [1.67627023e-10 2.50000000e-01 1.89437499e-01] [1.00000000e+00 7.50000000e-01 1.89437499e-01] [5.00000000e-01 2.50000000e-01 1.89437499e-01] [5.00000000e-01 7.50000000e-01 1.89437499e-01] [7.50000000e-01 2.50000000e-01 9.39437499e-01] [2.50000000e-01 7.50000000e-01 9.39437499e-01] [2.50000000e-01 2.50000000e-01 9.39437499e-01] [7.50000000e-01 7.50000000e-01 9.39437499e-01] [7.50000000e-01 7.50000000e-01 4.39437499e-01] [2.50000000e-01 2.50000000e-01 4.39437499e-01] [2.50000000e-01 7.50000000e-01 4.39437499e-01] [7.50000000e-01 2.50000000e-01 4.39437499e-01] [7.50000000e-01 1.00000000e+00 1.89437499e-01] [2.50000000e-01 1.18914791e-10 1.89437499e-01] [2.50000000e-01 5.00000000e-01 1.89437499e-01] [7.50000000e-01 5.00000000e-01 1.89437499e-01] [7.50000000e-01 5.00000000e-01 6.89437499e-01] [2.50000000e-01 5.00000000e-01 6.89437499e-01] [2.50000000e-01 1.18914791e-10 6.89437499e-01] [7.50000000e-01 1.00000000e+00 6.89437499e-01] [0.00000000e+00 0.00000000e+00 9.39437499e-01] [5.00000000e-01 5.00000000e-01 9.39437499e-01] [0.00000000e+00 5.00000000e-01 4.39437499e-01] [5.00000000e-01 0.00000000e+00 4.39437499e-01]] cellpar = Cell([13.090584222625417, 13.090584227282394, 9.256440878015368]) forces = [[ 0.00000000e+00 0.00000000e+00 -2.83533256e-10] [ 0.00000000e+00 0.00000000e+00 -2.83533256e-10] [ 0.00000000e+00 0.00000000e+00 -2.83533256e-10] [ 0.00000000e+00 0.00000000e+00 -2.83533256e-10] [-1.73611984e-09 -5.62111987e-10 7.23387602e-10] [ 1.73611984e-09 5.62111987e-10 7.23387602e-10] [-1.73611984e-09 5.62111987e-10 7.23387602e-10] [ 1.73611984e-09 -5.62111987e-10 7.23387602e-10] [-1.73611984e-09 -5.62111987e-10 7.23387602e-10] [ 1.73611984e-09 5.62111987e-10 7.23387602e-10] [-1.73611984e-09 5.62111987e-10 7.23387602e-10] [ 1.73611984e-09 -5.62111987e-10 7.23387602e-10] [-2.52272963e-10 -1.01923291e-10 -4.72558378e-10] [ 2.52272963e-10 1.01923291e-10 -4.72558378e-10] [-2.52272963e-10 1.01923291e-10 -4.72558378e-10] [ 2.52272963e-10 -1.01923291e-10 -4.72558378e-10] [-2.52272963e-10 -1.01923291e-10 -4.72558378e-10] [ 2.52272963e-10 1.01923291e-10 -4.72558378e-10] [-2.52272963e-10 1.01923291e-10 -4.72558378e-10] [ 2.52272963e-10 -1.01923291e-10 -4.72558378e-10] [-1.54838714e-09 5.34823959e-10 5.35993222e-10] [ 1.54838714e-09 -5.34823959e-10 5.35993222e-10] [-1.54838714e-09 -5.34823959e-10 5.35993222e-10] [ 1.54838714e-09 5.34823959e-10 5.35993222e-10] [-1.54838714e-09 5.34823959e-10 5.35993222e-10] [ 1.54838714e-09 -5.34823959e-10 5.35993222e-10] [-1.54838714e-09 -5.34823959e-10 5.35993222e-10] [ 1.54838714e-09 5.34823959e-10 5.35993222e-10] [ 0.00000000e+00 0.00000000e+00 -1.29011162e-09] [ 0.00000000e+00 0.00000000e+00 -1.29011162e-09] [ 0.00000000e+00 0.00000000e+00 -1.29011162e-09] [ 0.00000000e+00 0.00000000e+00 -1.29011162e-09]] stress = [-2.71277875e-11 1.85609849e-11 1.08909930e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7972605869735694 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'F', 'F', 'I'] representative atom coordinates = [[0. 0. 0.23339007] [0.65172109 0.13898117 0.94648991] [0.61695349 0.49828218 0.73739759] [0.09557098 0.70345725 0.97970986] [0. 0. 0.51145521]] spacegroup = 41 cell = [[9.6689, 0, 0], [0, 7.8906, 0], [0, 0, 6.8073]] ========================================= Step Time Energy fmax BFGS: 0 17:08:10 532.949189 43.5713 BFGS: 1 17:08:11 475.561972 38.4629 BFGS: 2 17:08:12 428.765608 35.0449 BFGS: 3 17:08:12 392.307612 31.0201 BFGS: 4 17:08:12 365.877810 29.2875 BFGS: 5 17:08:12 344.822354 26.8945 BFGS: 6 17:08:12 327.526599 25.5555 BFGS: 7 17:08:12 312.635187 24.0463 BFGS: 8 17:08:13 299.762656 22.9490 BFGS: 9 17:08:13 288.443610 22.0180 BFGS: 10 17:08:13 278.247169 21.3004 BFGS: 11 17:08:13 268.875511 20.6876 BFGS: 12 17:08:14 260.084664 20.1463 BFGS: 13 17:08:14 251.669968 19.6603 BFGS: 14 17:08:14 243.477474 19.2071 BFGS: 15 17:08:14 235.386380 18.7740 BFGS: 16 17:08:14 227.313942 18.3468 BFGS: 17 17:08:15 219.222623 17.9144 BFGS: 18 17:08:15 211.107414 17.4702 BFGS: 19 17:08:15 202.973627 17.0038 BFGS: 20 17:08:15 195.011345 16.5268 BFGS: 21 17:08:15 187.337922 16.0439 BFGS: 22 17:08:16 179.984710 15.5544 BFGS: 23 17:08:16 172.969545 15.0658 BFGS: 24 17:08:16 166.298117 14.5812 BFGS: 25 17:08:16 159.964007 14.1028 BFGS: 26 17:08:16 153.952525 13.6335 BFGS: 27 17:08:16 148.243008 13.1734 BFGS: 28 17:08:16 142.816046 12.7240 BFGS: 29 17:08:16 137.651051 12.3251 BFGS: 30 17:08:16 132.729257 12.1829 BFGS: 31 17:08:16 128.031805 12.0373 BFGS: 32 17:08:16 123.536245 11.8916 BFGS: 33 17:08:16 119.232506 11.7437 BFGS: 34 17:08:16 115.108991 11.5936 BFGS: 35 17:08:17 111.154146 11.4460 BFGS: 36 17:08:17 107.360732 11.2909 BFGS: 37 17:08:17 103.720711 11.1396 BFGS: 38 17:08:17 100.230577 10.9874 BFGS: 39 17:08:17 96.884368 10.8298 BFGS: 40 17:08:17 93.672376 10.6718 BFGS: 41 17:08:17 90.594719 10.5144 BFGS: 42 17:08:17 87.647424 10.3580 BFGS: 43 17:08:17 84.826854 10.2032 BFGS: 44 17:08:17 82.129421 10.0504 BFGS: 45 17:08:17 79.551676 9.8996 BFGS: 46 17:08:17 77.089842 9.7512 BFGS: 47 17:08:17 74.739632 9.6067 BFGS: 48 17:08:17 72.497144 9.4637 BFGS: 49 17:08:18 70.358094 9.3229 BFGS: 50 17:08:18 68.316817 9.1860 BFGS: 51 17:08:18 66.369306 9.0528 BFGS: 52 17:08:18 64.510587 8.9227 BFGS: 53 17:08:18 62.735637 8.7949 BFGS: 54 17:08:18 61.039558 8.6701 BFGS: 55 17:08:18 59.416691 8.5485 BFGS: 56 17:08:18 57.863258 8.4299 BFGS: 57 17:08:18 56.374611 8.3143 BFGS: 58 17:08:18 54.946302 8.2015 BFGS: 59 17:08:18 53.573807 8.0917 BFGS: 60 17:08:18 52.252591 7.9866 BFGS: 61 17:08:19 50.980476 7.8815 BFGS: 62 17:08:19 49.753405 7.7787 BFGS: 63 17:08:19 48.567999 7.6786 BFGS: 64 17:08:19 47.420430 7.5802 BFGS: 65 17:08:19 46.309145 7.4839 BFGS: 66 17:08:19 45.231609 7.3896 BFGS: 67 17:08:19 44.185525 7.2972 BFGS: 68 17:08:19 43.168776 7.2068 BFGS: 69 17:08:19 42.179115 7.1180 BFGS: 70 17:08:19 41.214821 7.0310 BFGS: 71 17:08:19 40.273946 6.9452 BFGS: 72 17:08:19 39.355841 6.8610 BFGS: 73 17:08:19 38.458719 6.7789 BFGS: 74 17:08:20 37.581307 6.6975 BFGS: 75 17:08:20 36.722994 6.6175 BFGS: 76 17:08:20 35.882841 6.5388 BFGS: 77 17:08:20 35.059967 6.4612 BFGS: 78 17:08:20 34.253492 6.3849 BFGS: 79 17:08:20 33.462614 6.3098 BFGS: 80 17:08:21 32.686603 6.2358 BFGS: 81 17:08:21 31.924694 6.1650 BFGS: 82 17:08:21 31.176108 6.0932 BFGS: 83 17:08:21 30.440577 6.0221 BFGS: 84 17:08:21 29.717435 5.9523 BFGS: 85 17:08:21 29.005845 5.8832 BFGS: 86 17:08:22 28.305924 5.8150 BFGS: 87 17:08:22 27.617252 5.7479 BFGS: 88 17:08:22 26.939443 5.6816 BFGS: 89 17:08:22 26.271800 5.6172 BFGS: 90 17:08:22 25.613672 5.5527 BFGS: 91 17:08:22 24.965531 5.4891 BFGS: 92 17:08:22 24.327053 5.4263 BFGS: 93 17:08:22 23.697954 5.3643 BFGS: 94 17:08:23 23.077970 5.3031 BFGS: 95 17:08:23 22.466856 5.2427 BFGS: 96 17:08:23 21.864380 5.1831 BFGS: 97 17:08:23 21.270327 5.1243 BFGS: 98 17:08:24 20.684492 5.0662 BFGS: 99 17:08:24 20.106684 5.0088 BFGS: 100 17:08:24 19.536721 4.9522 BFGS: 101 17:08:24 18.974329 4.8963 BFGS: 102 17:08:24 18.419055 4.8411 BFGS: 103 17:08:24 17.871129 4.7876 BFGS: 104 17:08:24 17.330206 4.7361 BFGS: 105 17:08:24 16.796228 4.6827 BFGS: 106 17:08:24 16.269277 4.6301 BFGS: 107 17:08:24 15.749216 4.5780 BFGS: 108 17:08:25 15.235910 4.5267 BFGS: 109 17:08:25 14.729233 4.4759 BFGS: 110 17:08:25 14.229064 4.4258 BFGS: 111 17:08:25 13.735288 4.3763 BFGS: 112 17:08:25 13.247794 4.3274 BFGS: 113 17:08:26 12.766475 4.2791 BFGS: 114 17:08:26 12.291230 4.2314 BFGS: 115 17:08:26 11.821959 4.1843 BFGS: 116 17:08:26 11.358567 4.1378 BFGS: 117 17:08:26 10.900953 4.0924 BFGS: 118 17:08:26 10.448785 4.0474 BFGS: 119 17:08:26 10.002128 4.0027 BFGS: 120 17:08:26 9.560739 3.9592 BFGS: 121 17:08:26 9.124544 3.9153 BFGS: 122 17:08:26 8.693754 3.8741 BFGS: 123 17:08:27 8.268253 3.8314 BFGS: 124 17:08:27 7.848036 3.7890 BFGS: 125 17:08:27 7.433013 3.7471 BFGS: 126 17:08:27 7.023107 3.7057 BFGS: 127 17:08:27 6.618245 3.6649 BFGS: 128 17:08:27 6.218353 3.6245 BFGS: 129 17:08:27 5.823158 3.5846 BFGS: 130 17:08:27 5.430947 3.5452 BFGS: 131 17:08:27 5.043679 3.5062 BFGS: 132 17:08:27 4.661203 3.4678 BFGS: 133 17:08:28 4.283451 3.4298 BFGS: 134 17:08:28 3.910356 3.3923 BFGS: 135 17:08:28 3.541853 3.3552 BFGS: 136 17:08:28 3.177878 3.3186 BFGS: 137 17:08:28 2.818367 3.2824 BFGS: 138 17:08:28 2.463259 3.2467 BFGS: 139 17:08:28 2.112493 3.2115 BFGS: 140 17:08:28 1.766010 3.1766 BFGS: 141 17:08:28 1.423752 3.1422 BFGS: 142 17:08:29 1.085660 3.1083 BFGS: 143 17:08:29 0.751522 3.0780 BFGS: 144 17:08:29 0.421570 3.0446 BFGS: 145 17:08:29 0.095617 3.0117 BFGS: 146 17:08:29 -0.226390 2.9792 BFGS: 147 17:08:29 -0.544504 2.9471 BFGS: 148 17:08:29 -0.858909 2.9155 BFGS: 149 17:08:29 -1.169722 2.8842 BFGS: 150 17:08:29 -1.476764 2.8532 BFGS: 151 17:08:30 -1.780086 2.8227 BFGS: 152 17:08:30 -2.079741 2.7925 BFGS: 153 17:08:30 -2.375778 2.7627 BFGS: 154 17:08:30 -2.668245 2.7332 BFGS: 155 17:08:30 -2.957192 2.7041 BFGS: 156 17:08:30 -3.242682 2.6770 BFGS: 157 17:08:30 -3.524889 2.6524 BFGS: 158 17:08:30 -3.803718 2.6247 BFGS: 159 17:08:30 -4.079271 2.5967 BFGS: 160 17:08:30 -4.351526 2.5691 BFGS: 161 17:08:30 -4.620530 2.5418 BFGS: 162 17:08:30 -4.886325 2.5148 BFGS: 163 17:08:30 -5.148954 2.4882 BFGS: 164 17:08:31 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BFGS: 894 17:09:23 -26.707127 0.3248 BFGS: 895 17:09:24 -26.708700 0.3243 BFGS: 896 17:09:24 -26.710253 0.3238 BFGS: 897 17:09:24 -26.711785 0.3233 BFGS: 898 17:09:24 -26.713297 0.3229 BFGS: 899 17:09:24 -26.714790 0.3225 BFGS: 900 17:09:24 -26.716264 0.3220 BFGS: 901 17:09:24 -26.717721 0.3216 BFGS: 902 17:09:24 -26.719161 0.3211 BFGS: 903 17:09:24 -26.720585 0.3207 BFGS: 904 17:09:24 -26.721995 0.3203 BFGS: 905 17:09:24 -26.723390 0.3198 BFGS: 906 17:09:24 -26.724772 0.3193 BFGS: 907 17:09:24 -26.726142 0.3189 BFGS: 908 17:09:24 -26.727499 0.3184 BFGS: 909 17:09:25 -26.728846 0.3179 BFGS: 910 17:09:25 -26.730182 0.3174 BFGS: 911 17:09:25 -26.731509 0.3169 BFGS: 912 17:09:25 -26.732826 0.3163 BFGS: 913 17:09:25 -26.734135 0.3158 BFGS: 914 17:09:25 -26.735435 0.3152 BFGS: 915 17:09:25 -26.736727 0.3146 BFGS: 916 17:09:25 -26.738013 0.3140 BFGS: 917 17:09:25 -26.739291 0.3134 BFGS: 918 17:09:25 -26.740595 0.3127 BFGS: 919 17:09:25 -26.741923 0.3119 BFGS: 920 17:09:25 -26.743231 0.3106 BFGS: 921 17:09:25 -26.744535 0.3093 BFGS: 922 17:09:25 -26.745840 0.3079 BFGS: 923 17:09:26 -26.747146 0.3067 BFGS: 924 17:09:26 -26.748452 0.3055 BFGS: 925 17:09:26 -26.749758 0.3044 BFGS: 926 17:09:26 -26.751066 0.3034 BFGS: 927 17:09:26 -26.752373 0.3025 BFGS: 928 17:09:26 -26.753681 0.3016 BFGS: 929 17:09:26 -26.754987 0.3008 BFGS: 930 17:09:26 -26.756290 0.3000 BFGS: 931 17:09:26 -26.757588 0.2992 BFGS: 932 17:09:26 -26.758880 0.2984 BFGS: 933 17:09:26 -26.760164 0.2975 BFGS: 934 17:09:26 -26.761440 0.2966 BFGS: 935 17:09:26 -26.762707 0.2956 BFGS: 936 17:09:26 -26.763964 0.2945 BFGS: 937 17:09:27 -26.765212 0.2934 BFGS: 938 17:09:27 -26.766450 0.2922 BFGS: 939 17:09:27 -26.767679 0.2910 BFGS: 940 17:09:27 -26.768898 0.2898 BFGS: 941 17:09:27 -26.770108 0.2885 BFGS: 942 17:09:27 -26.771310 0.2871 BFGS: 943 17:09:27 -26.772502 0.2857 BFGS: 944 17:09:27 -26.773686 0.2843 BFGS: 945 17:09:27 -26.774862 0.2829 BFGS: 946 17:09:27 -26.776029 0.2814 BFGS: 947 17:09:27 -26.777188 0.2799 BFGS: 948 17:09:27 -26.778339 0.2784 BFGS: 949 17:09:27 -26.779482 0.2768 BFGS: 950 17:09:27 -26.780617 0.2753 BFGS: 951 17:09:28 -26.781745 0.2737 BFGS: 952 17:09:28 -26.782865 0.2721 BFGS: 953 17:09:28 -26.783976 0.2704 BFGS: 954 17:09:28 -26.785132 0.2687 BFGS: 955 17:09:28 -26.786757 0.2883 BFGS: 956 17:09:28 -26.789455 0.2747 BFGS: 957 17:09:28 -26.793256 0.2541 BFGS: 958 17:09:28 -26.797587 0.2486 BFGS: 959 17:09:28 -26.802108 0.2490 BFGS: 960 17:09:28 -26.806448 0.2507 BFGS: 961 17:09:28 -26.810676 0.2525 BFGS: 962 17:09:28 -26.814800 0.2540 BFGS: 963 17:09:28 -26.818815 0.2551 BFGS: 964 17:09:28 -26.822717 0.2558 BFGS: 965 17:09:29 -26.826505 0.2560 BFGS: 966 17:09:29 -26.830176 0.2557 BFGS: 967 17:09:29 -26.833730 0.2549 BFGS: 968 17:09:29 -26.837165 0.2537 BFGS: 969 17:09:29 -26.840482 0.2520 BFGS: 970 17:09:29 -26.843676 0.2498 BFGS: 971 17:09:29 -26.846746 0.2472 BFGS: 972 17:09:29 -26.849687 0.2440 BFGS: 973 17:09:29 -26.852494 0.2404 BFGS: 974 17:09:29 -26.855161 0.2361 BFGS: 975 17:09:29 -26.857680 0.2313 BFGS: 976 17:09:29 -26.860042 0.2259 BFGS: 977 17:09:29 -26.862236 0.2210 BFGS: 978 17:09:29 -26.864250 0.2249 BFGS: 979 17:09:30 -26.866049 0.2291 BFGS: 980 17:09:30 -26.867579 0.2335 BFGS: 981 17:09:30 -26.868849 0.2380 BFGS: 982 17:09:30 -26.869878 0.2425 BFGS: 983 17:09:30 -26.870701 0.2467 BFGS: 984 17:09:30 -26.871370 0.2507 BFGS: 985 17:09:30 -26.871933 0.2541 BFGS: 986 17:09:30 -26.872385 0.2561 BFGS: 987 17:09:30 -26.873000 0.2586 BFGS: 988 17:09:30 -26.873821 0.2605 BFGS: 989 17:09:30 -26.874330 0.2614 BFGS: 990 17:09:30 -26.874636 0.2616 BFGS: 991 17:09:30 -26.874837 0.2617 BFGS: 992 17:09:30 -26.875069 0.2617 BFGS: 993 17:09:31 -26.875352 0.2617 BFGS: 994 17:09:31 -26.875709 0.2621 BFGS: 995 17:09:31 -26.875836 0.2622 BFGS: 996 17:09:31 -26.875913 0.2625 BFGS: 997 17:09:31 -26.875948 0.2624 BFGS: 998 17:09:31 -26.875985 0.2619 BFGS: 999 17:09:31 -26.875993 0.2616 BFGS: 1000 17:09:31 -26.876005 0.2608 BFGS: 1001 17:09:31 -26.876010 0.2606 BFGS: 1002 17:09:31 -26.876038 0.2601 BFGS: 1003 17:09:31 -26.876076 0.2597 BFGS: 1004 17:09:31 -26.876172 0.2589 BFGS: 1005 17:09:31 -26.876362 0.2576 BFGS: 1006 17:09:31 -26.876727 0.2551 BFGS: 1007 17:09:32 -26.877141 0.2525 BFGS: 1008 17:09:32 -26.877605 0.2496 BFGS: 1009 17:09:32 -26.878083 0.2465 BFGS: 1010 17:09:32 -26.878516 0.2432 BFGS: 1011 17:09:32 -26.878815 0.2397 BFGS: 1012 17:09:32 -26.878889 0.2390 BFGS: 1013 17:09:32 -26.878929 0.2388 BFGS: 1014 17:09:32 -26.878946 0.2392 BFGS: 1015 17:09:32 -26.878962 0.2401 BFGS: 1016 17:09:32 -26.878968 0.2406 BFGS: 1017 17:09:32 -26.878988 0.2419 BFGS: 1018 17:09:32 -26.879017 0.2431 BFGS: 1019 17:09:32 -26.879102 0.2450 BFGS: 1020 17:09:32 -26.879301 0.2478 BFGS: 1021 17:09:32 -26.879829 0.2519 BFGS: 1022 17:09:33 -26.881164 0.2576 BFGS: 1023 17:09:33 -26.883444 0.2622 BFGS: 1024 17:09:33 -26.886470 0.2648 BFGS: 1025 17:09:33 -26.890210 0.2658 BFGS: 1026 17:09:33 -26.894569 0.2654 BFGS: 1027 17:09:33 -26.899432 0.2637 BFGS: 1028 17:09:33 -26.904667 0.2610 BFGS: 1029 17:09:33 -26.910119 0.2571 BFGS: 1030 17:09:33 -26.915612 0.2523 BFGS: 1031 17:09:33 -26.920951 0.2465 BFGS: 1032 17:09:33 -26.925919 0.2397 BFGS: 1033 17:09:33 -26.930273 0.2321 BFGS: 1034 17:09:33 -26.933846 0.2237 BFGS: 1035 17:09:34 -26.936470 0.2144 BFGS: 1036 17:09:34 -26.937968 0.2037 BFGS: 1037 17:09:34 -26.938328 0.1990 BFGS: 1038 17:09:34 -26.938528 0.1950 BFGS: 1039 17:09:34 -26.938640 0.1937 BFGS: 1040 17:09:34 -26.938725 0.1949 BFGS: 1041 17:09:34 -26.938763 0.1946 BFGS: 1042 17:09:34 -26.938785 0.1936 BFGS: 1043 17:09:34 -26.938792 0.1931 BFGS: 1044 17:09:34 -26.938802 0.1920 BFGS: 1045 17:09:34 -26.938810 0.1917 BFGS: 1046 17:09:34 -26.938843 0.1928 BFGS: 1047 17:09:34 -26.938915 0.1943 BFGS: 1048 17:09:34 -26.939117 0.1970 BFGS: 1049 17:09:35 -26.939632 0.2011 BFGS: 1050 17:09:35 -26.940772 0.2062 BFGS: 1051 17:09:35 -26.942432 0.2103 BFGS: 1052 17:09:35 -26.944640 0.2134 BFGS: 1053 17:09:35 -26.947337 0.2158 BFGS: 1054 17:09:35 -26.950454 0.2176 BFGS: 1055 17:09:35 -26.953926 0.2189 BFGS: 1056 17:09:35 -26.957699 0.2198 BFGS: 1057 17:09:35 -26.961730 0.2203 BFGS: 1058 17:09:35 -26.965983 0.2206 BFGS: 1059 17:09:35 -26.970428 0.2205 BFGS: 1060 17:09:35 -26.975041 0.2203 BFGS: 1061 17:09:35 -26.979802 0.2198 BFGS: 1062 17:09:35 -26.984691 0.2192 BFGS: 1063 17:09:36 -26.989692 0.2184 BFGS: 1064 17:09:36 -26.994792 0.2174 BFGS: 1065 17:09:36 -26.999976 0.2163 BFGS: 1066 17:09:36 -27.005233 0.2150 BFGS: 1067 17:09:36 -27.010551 0.2137 BFGS: 1068 17:09:36 -27.015920 0.2122 BFGS: 1069 17:09:36 -27.021330 0.2107 BFGS: 1070 17:09:36 -27.026771 0.2090 BFGS: 1071 17:09:36 -27.032236 0.2072 BFGS: 1072 17:09:36 -27.037716 0.2054 BFGS: 1073 17:09:36 -27.043203 0.2035 BFGS: 1074 17:09:36 -27.048690 0.2015 BFGS: 1075 17:09:36 -27.054171 0.1994 BFGS: 1076 17:09:36 -27.059638 0.1973 BFGS: 1077 17:09:37 -27.065088 0.1952 BFGS: 1078 17:09:37 -27.070513 0.1929 BFGS: 1079 17:09:37 -27.075908 0.1907 BFGS: 1080 17:09:37 -27.081270 0.1883 BFGS: 1081 17:09:37 -27.086594 0.1860 BFGS: 1082 17:09:37 -27.091876 0.1836 BFGS: 1083 17:09:37 -27.097112 0.1811 BFGS: 1084 17:09:37 -27.102298 0.1786 BFGS: 1085 17:09:37 -27.107432 0.1761 BFGS: 1086 17:09:37 -27.112511 0.1736 BFGS: 1087 17:09:37 -27.117532 0.1710 BFGS: 1088 17:09:37 -27.122493 0.1684 BFGS: 1089 17:09:37 -27.127391 0.1658 BFGS: 1090 17:09:37 -27.132224 0.1631 BFGS: 1091 17:09:38 -27.136992 0.1604 BFGS: 1092 17:09:38 -27.141690 0.1577 BFGS: 1093 17:09:38 -27.146320 0.1550 BFGS: 1094 17:09:38 -27.150878 0.1522 BFGS: 1095 17:09:38 -27.155364 0.1494 BFGS: 1096 17:09:38 -27.159775 0.1466 BFGS: 1097 17:09:38 -27.164112 0.1438 BFGS: 1098 17:09:38 -27.168373 0.1410 BFGS: 1099 17:09:38 -27.172557 0.1381 BFGS: 1100 17:09:38 -27.176663 0.1352 BFGS: 1101 17:09:38 -27.180691 0.1323 BFGS: 1102 17:09:38 -27.184638 0.1294 BFGS: 1103 17:09:38 -27.188505 0.1265 BFGS: 1104 17:09:38 -27.192291 0.1235 BFGS: 1105 17:09:39 -27.195994 0.1206 BFGS: 1106 17:09:39 -27.199614 0.1176 BFGS: 1107 17:09:39 -27.203151 0.1145 BFGS: 1108 17:09:39 -27.206603 0.1115 BFGS: 1109 17:09:39 -27.209970 0.1084 BFGS: 1110 17:09:39 -27.213250 0.1054 BFGS: 1111 17:09:39 -27.216444 0.1023 BFGS: 1112 17:09:39 -27.219480 0.0992 BFGS: 1113 17:09:39 -27.221879 0.0973 BFGS: 1114 17:09:39 -27.224149 0.0954 BFGS: 1115 17:09:39 -27.226348 0.0935 BFGS: 1116 17:09:39 -27.228503 0.0916 BFGS: 1117 17:09:39 -27.230619 0.0896 BFGS: 1118 17:09:39 -27.232698 0.0876 BFGS: 1119 17:09:40 -27.234738 0.0856 BFGS: 1120 17:09:40 -27.236738 0.0835 BFGS: 1121 17:09:40 -27.238697 0.0814 BFGS: 1122 17:09:40 -27.240615 0.0792 BFGS: 1123 17:09:40 -27.242489 0.0770 BFGS: 1124 17:09:40 -27.244318 0.0747 BFGS: 1125 17:09:40 -27.246100 0.0724 BFGS: 1126 17:09:40 -27.247835 0.0701 BFGS: 1127 17:09:40 -27.249520 0.0677 BFGS: 1128 17:09:40 -27.251154 0.0652 BFGS: 1129 17:09:40 -27.252736 0.0627 BFGS: 1130 17:09:40 -27.254262 0.0601 BFGS: 1131 17:09:40 -27.255732 0.0575 BFGS: 1132 17:09:40 -27.257143 0.0548 BFGS: 1133 17:09:41 -27.258493 0.0521 BFGS: 1134 17:09:41 -27.259780 0.0493 BFGS: 1135 17:09:41 -27.261002 0.0464 BFGS: 1136 17:09:41 -27.262157 0.0435 BFGS: 1137 17:09:41 -27.263240 0.0405 BFGS: 1138 17:09:41 -27.264251 0.0374 BFGS: 1139 17:09:41 -27.265184 0.0342 BFGS: 1140 17:09:41 -27.266038 0.0309 BFGS: 1141 17:09:41 -27.266807 0.0275 BFGS: 1142 17:09:41 -27.267488 0.0240 BFGS: 1143 17:09:41 -27.268075 0.0203 BFGS: 1144 17:09:41 -27.268562 0.0164 BFGS: 1145 17:09:41 -27.268940 0.0123 BFGS: 1146 17:09:41 -27.269198 0.0096 BFGS: 1147 17:09:42 -27.269313 0.0068 BFGS: 1148 17:09:42 -27.269338 0.0062 BFGS: 1149 17:09:42 -27.269469 0.0029 BFGS: 1150 17:09:42 -27.269513 0.0012 BFGS: 1151 17:09:42 -27.269522 0.0005 BFGS: 1152 17:09:42 -27.269523 0.0004 BFGS: 1153 17:09:42 -27.269523 0.0004 BFGS: 1154 17:09:42 -27.269523 0.0003 BFGS: 1155 17:09:42 -27.269523 0.0001 BFGS: 1156 17:09:42 -27.269523 0.0000 BFGS: 1157 17:09:42 -27.269523 0.0000 BFGS: 1158 17:09:42 -27.269523 0.0000 BFGS: 1159 17:09:42 -27.269523 0.0000 BFGS: 1160 17:09:42 -27.269523 0.0000 BFGS: 1161 17:09:43 -27.269523 0.0000 Minimization converged after 1161 steps. Maximum force component: 1.231543414783302e-09 eV/Angstrom Maximum stress component: 9.262464898039687e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I', 'I'] basis = [[0.00000000e+00 0.00000000e+00 1.10153116e-01] [5.00000000e-01 5.00000000e-01 1.10153116e-01] [0.00000000e+00 5.00000000e-01 6.10153116e-01] [5.00000000e-01 0.00000000e+00 6.10153116e-01] [6.45409592e-01 2.50000000e-01 8.60153117e-01] [3.54590408e-01 7.50000000e-01 8.60153117e-01] [1.45409592e-01 2.50000000e-01 8.60153117e-01] [8.54590408e-01 7.50000000e-01 8.60153117e-01] [6.45409592e-01 7.50000000e-01 3.60153117e-01] [3.54590408e-01 2.50000000e-01 3.60153117e-01] [1.45409592e-01 7.50000000e-01 3.60153117e-01] [8.54590408e-01 2.50000000e-01 3.60153117e-01] [7.49711859e-01 5.00000000e-01 6.10153117e-01] [2.50288141e-01 5.00000000e-01 6.10153117e-01] [2.49711859e-01 1.10966097e-11 6.10153117e-01] [7.50288141e-01 1.00000000e+00 6.10153117e-01] [7.49711859e-01 1.00000000e+00 1.10153117e-01] [2.50288141e-01 1.10966117e-11 1.10153117e-01] [2.49711859e-01 5.00000000e-01 1.10153117e-01] [7.50288141e-01 5.00000000e-01 1.10153117e-01] [1.45409592e-01 7.50000000e-01 8.60153117e-01] [8.54590408e-01 2.50000000e-01 8.60153117e-01] [6.45409592e-01 7.50000000e-01 8.60153117e-01] [3.54590408e-01 2.50000000e-01 8.60153117e-01] [1.45409592e-01 2.50000000e-01 3.60153117e-01] [8.54590408e-01 7.50000000e-01 3.60153117e-01] [6.45409592e-01 2.50000000e-01 3.60153117e-01] [3.54590408e-01 7.50000000e-01 3.60153117e-01] [0.00000000e+00 0.00000000e+00 6.10153116e-01] [5.00000000e-01 5.00000000e-01 6.10153116e-01] [0.00000000e+00 5.00000000e-01 1.10153116e-01] [5.00000000e-01 0.00000000e+00 1.10153116e-01]] cellpar = Cell([20.23034652955174, 8.713352211223215, 8.713352212077764]) forces = [[ 0.00000000e+00 0.00000000e+00 1.19510929e-10] [ 0.00000000e+00 0.00000000e+00 1.19510929e-10] [ 0.00000000e+00 0.00000000e+00 1.19510929e-10] [ 0.00000000e+00 0.00000000e+00 1.19510929e-10] [ 1.23154341e-09 7.38290276e-10 -1.72520786e-10] [-1.23154341e-09 -7.38290276e-10 -1.72520786e-10] [ 1.23154341e-09 -7.38290276e-10 -1.72520786e-10] [-1.23154341e-09 7.38290276e-10 -1.72520786e-10] [ 1.23154341e-09 7.38290276e-10 -1.72520786e-10] [-1.23154341e-09 -7.38290276e-10 -1.72520786e-10] [ 1.23154341e-09 -7.38290276e-10 -1.72520786e-10] [-1.23154341e-09 7.38290276e-10 -1.72520786e-10] [-1.98451806e-10 -1.40511676e-10 -1.11543109e-11] [ 1.98451806e-10 1.40511676e-10 -1.11543109e-11] [-1.98451806e-10 1.40511676e-10 -1.11543109e-11] [ 1.98451806e-10 -1.40511676e-10 -1.11543109e-11] [-1.98451806e-10 -1.40511676e-10 -1.11543109e-11] [ 1.98451806e-10 1.40511676e-10 -1.11543109e-11] [-1.98451806e-10 1.40511676e-10 -1.11543109e-11] [ 1.98451806e-10 -1.40511676e-10 -1.11543109e-11] [ 1.34383211e-10 4.37892710e-10 -3.02352832e-10] [-1.34383211e-10 -4.37892710e-10 -3.02352832e-10] [ 1.34383211e-10 -4.37892710e-10 -3.02352832e-10] [-1.34383211e-10 4.37892710e-10 -3.02352832e-10] [ 1.34383211e-10 4.37892710e-10 -3.02352832e-10] [-1.34383211e-10 -4.37892710e-10 -3.02352832e-10] [ 1.34383211e-10 -4.37892710e-10 -3.02352832e-10] [-1.34383211e-10 4.37892710e-10 -3.02352832e-10] [ 0.00000000e+00 0.00000000e+00 8.52544934e-10] [ 0.00000000e+00 0.00000000e+00 8.52544934e-10] [ 0.00000000e+00 0.00000000e+00 8.52544934e-10] [ 0.00000000e+00 0.00000000e+00 8.52544934e-10]] stress = [ 1.36028541e-12 -9.26246490e-12 2.14408086e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.8521726022809171 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A7B_oC32_41_a3b_a, while relaxed is A7B_cI16_229_bc_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A7B_oC32_41_a3b_a, while relaxed is A7B_tI16_139_aeg_b. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.