element(s): ['Br', 'F'] AFLOW prototype label: AB5_oC24_36_a_3ab Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7966', '1.1223553', '1.1824295', '0.82586614', '0.74994398', '0.65322213', '0.60542472', '0.65788609', '0.90909632', '0.97166766', '0.56543724', '0.26754173', '0.81270943', '0.74004887'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'F', 'F', 'F', 'F'] representative atom coordinates = [[0. 0.82586614 0.74994398] [0. 0.65322213 0.60542472] [0. 0.65788609 0.90909632] [0. 0.97166766 0.56543724] [0.26754173 0.81270943 0.74004887]] spacegroup = 36 cell = [[6.7966, 0, 0], [0, 7.6282, 0], [0, 0, 8.0365]] ========================================= Step Time Energy fmax BFGS: 0 17:48:02 298.628544 40.444254 BFGS: 1 17:48:03 261.776722 35.622015 BFGS: 2 17:48:04 231.245561 33.165221 BFGS: 3 17:48:06 211.503901 31.659069 BFGS: 4 17:48:06 196.767951 30.592292 BFGS: 5 17:48:07 184.732306 29.674836 BFGS: 6 17:48:08 174.276417 28.745584 BFGS: 7 17:48:10 164.786889 27.714263 BFGS: 8 17:48:11 155.924513 26.534551 BFGS: 9 17:48:11 147.470806 25.196859 BFGS: 10 17:48:12 139.283820 23.695608 BFGS: 11 17:48:13 131.255860 22.046879 BFGS: 12 17:48:14 124.225917 20.493148 BFGS: 13 17:48:15 118.120633 19.103264 BFGS: 14 17:48:15 112.710855 17.863389 BFGS: 15 17:48:16 107.822886 16.762021 BFGS: 16 17:48:18 103.343307 15.773565 BFGS: 17 17:48:19 99.184294 14.885843 BFGS: 18 17:48:20 95.285028 14.080061 BFGS: 19 17:48:21 91.602249 13.344018 BFGS: 20 17:48:22 88.104978 12.667786 BFGS: 21 17:48:23 84.773033 12.043850 BFGS: 22 17:48:24 81.624444 11.471984 BFGS: 23 17:48:24 78.688927 10.954538 BFGS: 24 17:48:25 75.939915 10.480442 BFGS: 25 17:48:25 73.358100 10.045187 BFGS: 26 17:48:26 70.927222 9.643565 BFGS: 27 17:48:26 68.631542 9.272143 BFGS: 28 17:48:26 66.457499 8.957949 BFGS: 29 17:48:26 64.394683 8.774052 BFGS: 30 17:48:27 62.431671 8.594946 BFGS: 31 17:48:27 60.562537 8.423951 BFGS: 32 17:48:28 58.775820 8.277187 BFGS: 33 17:48:28 57.066282 8.151350 BFGS: 34 17:48:29 55.427526 8.026445 BFGS: 35 17:48:29 53.853791 7.902604 BFGS: 36 17:48:30 52.339583 7.779944 BFGS: 37 17:48:30 50.879593 7.658612 BFGS: 38 17:48:31 49.470481 7.541981 BFGS: 39 17:48:32 48.108200 7.422946 BFGS: 40 17:48:33 46.789645 7.306140 BFGS: 41 17:48:33 45.511659 7.190642 BFGS: 42 17:48:34 44.271419 7.076112 BFGS: 43 17:48:35 43.066224 6.963242 BFGS: 44 17:48:35 41.893738 6.852033 BFGS: 45 17:48:36 40.751837 6.742489 BFGS: 46 17:48:36 39.638591 6.634641 BFGS: 47 17:48:37 38.551929 6.528576 BFGS: 48 17:48:38 37.490259 6.424135 BFGS: 49 17:48:38 36.452537 6.321343 BFGS: 50 17:48:39 35.437451 6.220216 BFGS: 51 17:48:39 34.443552 6.123006 BFGS: 52 17:48:40 33.469603 6.024907 BFGS: 53 17:48:41 32.515199 5.928520 BFGS: 54 17:48:41 31.579425 5.833844 BFGS: 55 17:48:42 30.661414 5.745373 BFGS: 56 17:48:42 29.760292 5.667403 BFGS: 57 17:48:43 28.875349 5.589762 BFGS: 58 17:48:43 28.006024 5.517641 BFGS: 59 17:48:44 27.151789 5.442291 BFGS: 60 17:48:44 26.312301 5.368168 BFGS: 61 17:48:45 25.487081 5.295132 BFGS: 62 17:48:45 24.675579 5.223131 BFGS: 63 17:48:46 23.877790 5.152130 BFGS: 64 17:48:46 23.093018 5.081941 BFGS: 65 17:48:47 22.320929 5.012503 BFGS: 66 17:48:47 21.561217 4.943759 BFGS: 67 17:48:48 20.813596 4.875659 BFGS: 68 17:48:49 20.077799 4.808156 BFGS: 69 17:48:49 19.353578 4.741211 BFGS: 70 17:48:49 18.640701 4.675231 BFGS: 71 17:48:50 17.938666 4.613160 BFGS: 72 17:48:50 17.247173 4.544744 BFGS: 73 17:48:50 16.566036 4.479867 BFGS: 74 17:48:51 15.895289 4.414657 BFGS: 75 17:48:51 15.234989 4.349922 BFGS: 76 17:48:52 14.584950 4.285655 BFGS: 77 17:48:52 13.944997 4.221851 BFGS: 78 17:48:52 13.314961 4.158513 BFGS: 79 17:48:53 12.694680 4.094102 BFGS: 80 17:48:53 12.083687 4.029678 BFGS: 81 17:48:54 11.481771 3.966174 BFGS: 82 17:48:54 10.888271 3.903649 BFGS: 83 17:48:55 10.303657 3.843764 BFGS: 84 17:48:55 9.727751 3.782654 BFGS: 85 17:48:56 9.160778 3.722089 BFGS: 86 17:48:56 8.602422 3.663421 BFGS: 87 17:48:57 8.052546 3.603670 BFGS: 88 17:48:57 7.511332 3.544496 BFGS: 89 17:48:57 6.978664 3.485888 BFGS: 90 17:48:58 6.454445 3.427831 BFGS: 91 17:48:58 5.938584 3.370313 BFGS: 92 17:48:59 5.430725 3.317377 BFGS: 93 17:48:59 4.929849 3.261746 BFGS: 94 17:49:00 4.437382 3.212765 BFGS: 95 17:49:00 3.952075 3.157742 BFGS: 96 17:49:01 3.475008 3.102460 BFGS: 97 17:49:01 3.006285 3.057628 BFGS: 98 17:49:01 2.545865 3.013503 BFGS: 99 17:49:02 2.093717 2.970051 BFGS: 100 17:49:02 1.649822 2.927241 BFGS: 101 17:49:03 1.214164 2.885044 BFGS: 102 17:49:03 0.786737 2.843437 BFGS: 103 17:49:04 0.367531 2.802399 BFGS: 104 17:49:04 -0.043460 2.761909 BFGS: 105 17:49:04 -0.446498 2.722839 BFGS: 106 17:49:05 -0.841492 2.683554 BFGS: 107 17:49:05 -1.228604 2.644523 BFGS: 108 17:49:06 -1.607695 2.608863 BFGS: 109 17:49:06 -1.978896 2.570428 BFGS: 110 17:49:07 -2.341936 2.532566 BFGS: 111 17:49:07 -2.696890 2.495274 BFGS: 112 17:49:07 -3.043846 2.458547 BFGS: 113 17:49:08 -3.382916 2.424331 BFGS: 114 17:49:08 -3.714566 2.402737 BFGS: 115 17:49:09 -4.038472 2.364933 BFGS: 116 17:49:09 -4.355234 2.329629 BFGS: 117 17:49:10 -4.664601 2.294895 BFGS: 118 17:49:10 -4.966718 2.260755 BFGS: 119 17:49:10 -5.261730 2.227129 BFGS: 120 17:49:11 -5.549961 2.195431 BFGS: 121 17:49:11 -5.831403 2.162953 BFGS: 122 17:49:12 -6.106383 2.131634 BFGS: 123 17:49:12 -6.375099 2.101040 BFGS: 124 17:49:12 -6.638049 2.069989 BFGS: 125 17:49:13 -6.894648 2.039525 BFGS: 126 17:49:13 -7.145079 2.009635 BFGS: 127 17:49:14 -7.389520 1.980300 BFGS: 128 17:49:14 -7.628143 1.951503 BFGS: 129 17:49:15 -7.861138 1.925226 BFGS: 130 17:49:15 -8.088886 1.897204 BFGS: 131 17:49:15 -8.311261 1.869750 BFGS: 132 17:49:16 -8.528458 1.843002 BFGS: 133 17:49:16 -8.740631 1.817972 BFGS: 134 17:49:17 -8.948005 1.793711 BFGS: 135 17:49:17 -9.150540 1.767691 BFGS: 136 17:49:18 -9.348408 1.742811 BFGS: 137 17:49:18 -9.542086 1.717470 BFGS: 138 17:49:19 -9.731247 1.692609 BFGS: 139 17:49:19 -9.916030 1.668123 BFGS: 140 17:49:19 -10.096555 1.643999 BFGS: 141 17:49:20 -10.272936 1.620220 BFGS: 142 17:49:20 -10.445393 1.596773 BFGS: 143 17:49:21 -10.614220 1.573661 BFGS: 144 17:49:21 -10.779190 1.550856 BFGS: 145 17:49:22 -10.940413 1.528347 BFGS: 146 17:49:22 -11.097993 1.506127 BFGS: 147 17:49:22 -11.252227 1.484710 BFGS: 148 17:49:23 -11.403189 1.462985 BFGS: 149 17:49:23 -11.550766 1.441534 BFGS: 150 17:49:24 -11.695057 1.420353 BFGS: 151 17:49:24 -11.836159 1.399437 BFGS: 152 17:49:25 -11.974169 1.378781 BFGS: 153 17:49:25 -12.109179 1.358382 BFGS: 154 17:49:26 -12.241279 1.338237 BFGS: 155 17:49:26 -12.370556 1.318345 BFGS: 156 17:49:27 -12.497095 1.298703 BFGS: 157 17:49:27 -12.620978 1.279311 BFGS: 158 17:49:27 -12.742285 1.260166 BFGS: 159 17:49:28 -12.861093 1.241270 BFGS: 160 17:49:28 -12.977475 1.222620 BFGS: 161 17:49:29 -13.091505 1.204217 BFGS: 162 17:49:29 -13.203250 1.186062 BFGS: 163 17:49:30 -13.312778 1.168152 BFGS: 164 17:49:30 -13.420153 1.150490 BFGS: 165 17:49:30 -13.525437 1.133074 BFGS: 166 17:49:31 -13.628690 1.115906 BFGS: 167 17:49:31 -13.729987 1.100037 BFGS: 168 17:49:32 -13.829613 1.083462 BFGS: 169 17:49:32 -13.927358 1.066962 BFGS: 170 17:49:33 -14.023339 1.054764 BFGS: 171 17:49:33 -14.117955 1.038252 BFGS: 172 17:49:34 -14.210829 1.022220 BFGS: 173 17:49:34 -14.301989 1.006457 BFGS: 174 17:49:34 -14.391485 0.990962 BFGS: 175 17:49:35 -14.479365 0.975733 BFGS: 176 17:49:35 -14.565676 0.960769 BFGS: 177 17:49:35 -14.650461 0.946068 BFGS: 178 17:49:36 -14.733765 0.931626 BFGS: 179 17:49:36 -14.815629 0.917443 BFGS: 180 17:49:37 -14.896167 0.903955 BFGS: 181 17:49:37 -14.975387 0.890265 BFGS: 182 17:49:37 -15.053279 0.876825 BFGS: 183 17:49:38 -15.129882 0.863633 BFGS: 184 17:49:38 -15.205235 0.850686 BFGS: 185 17:49:39 -15.279376 0.837983 BFGS: 186 17:49:39 -15.352340 0.825520 BFGS: 187 17:49:39 -15.424163 0.813294 BFGS: 188 17:49:40 -15.494881 0.801302 BFGS: 189 17:49:40 -15.564526 0.789541 BFGS: 190 17:49:41 -15.633134 0.778008 BFGS: 191 17:49:41 -15.700735 0.766699 BFGS: 192 17:49:42 -15.767362 0.755597 BFGS: 193 17:49:42 -15.833086 0.746405 BFGS: 194 17:49:42 -15.898040 0.735485 BFGS: 195 17:49:43 -15.962160 0.727932 BFGS: 196 17:49:43 -16.025377 0.717524 BFGS: 197 17:49:44 -16.087745 0.707348 BFGS: 198 17:49:44 -16.149293 0.697373 BFGS: 199 17:49:44 -16.210048 0.687596 BFGS: 200 17:49:45 -16.270036 0.678011 BFGS: 201 17:49:45 -16.329282 0.668615 BFGS: 202 17:49:46 -16.387811 0.659405 BFGS: 203 17:49:46 -16.445737 0.651803 BFGS: 204 17:49:46 -16.503035 0.642842 BFGS: 205 17:49:47 -16.559677 0.634024 BFGS: 206 17:49:48 -16.615681 0.625379 BFGS: 207 17:49:48 -16.671067 0.616899 BFGS: 208 17:49:48 -16.725853 0.608580 BFGS: 209 17:49:49 -16.780055 0.600401 BFGS: 210 17:49:49 -16.833849 0.595728 BFGS: 211 17:49:50 -16.887055 0.588030 BFGS: 212 17:49:50 -16.939968 0.580157 BFGS: 213 17:49:51 -16.992332 0.572386 BFGS: 214 17:49:51 -17.044149 0.564744 BFGS: 215 17:49:51 -17.095431 0.557199 BFGS: 216 17:49:52 -17.146266 0.552129 BFGS: 217 17:49:52 -17.196588 0.544752 BFGS: 218 17:49:53 -17.246400 0.537441 BFGS: 219 17:49:54 -17.295709 0.530236 BFGS: 220 17:49:54 -17.344522 0.523131 BFGS: 221 17:49:54 -17.392845 0.516121 BFGS: 222 17:49:55 -17.440683 0.509197 BFGS: 223 17:49:55 -17.488108 0.502904 BFGS: 224 17:49:55 -17.535382 0.496096 BFGS: 225 17:49:56 -17.582134 0.489363 BFGS: 226 17:49:56 -17.628369 0.482691 BFGS: 227 17:49:56 -17.674086 0.476074 BFGS: 228 17:49:57 -17.719286 0.469505 BFGS: 229 17:49:57 -17.763968 0.462976 BFGS: 230 17:49:57 -17.808130 0.456480 BFGS: 231 17:49:58 -17.851766 0.450011 BFGS: 232 17:49:58 -17.894873 0.443561 BFGS: 233 17:49:59 -17.937501 0.437814 BFGS: 234 17:49:59 -17.979636 0.431341 BFGS: 235 17:49:59 -18.021209 0.424867 BFGS: 236 17:50:00 -18.062212 0.418388 BFGS: 237 17:50:00 -18.102635 0.411897 BFGS: 238 17:50:01 -18.142465 0.405388 BFGS: 239 17:50:01 -18.181690 0.398856 BFGS: 240 17:50:02 -18.220406 0.393690 BFGS: 241 17:50:02 -18.258497 0.388941 BFGS: 242 17:50:03 -18.295954 0.384054 BFGS: 243 17:50:03 -18.332734 0.379383 BFGS: 244 17:50:03 -18.368829 0.387622 BFGS: 245 17:50:04 -18.404228 0.395752 BFGS: 246 17:50:04 -18.438915 0.403772 BFGS: 247 17:50:05 -18.472881 0.411678 BFGS: 248 17:50:05 -18.506111 0.419469 BFGS: 249 17:50:06 -18.538596 0.427142 BFGS: 250 17:50:06 -18.570324 0.434692 BFGS: 251 17:50:07 -18.601287 0.442118 BFGS: 252 17:50:07 -18.631478 0.449415 BFGS: 253 17:50:07 -18.660889 0.456579 BFGS: 254 17:50:08 -18.689517 0.463606 BFGS: 255 17:50:08 -18.717360 0.470490 BFGS: 256 17:50:08 -18.744418 0.477227 BFGS: 257 17:50:09 -18.770694 0.483811 BFGS: 258 17:50:09 -18.796290 0.490236 BFGS: 259 17:50:09 -18.821029 0.496503 BFGS: 260 17:50:10 -18.845009 0.502597 BFGS: 261 17:50:10 -18.868248 0.508512 BFGS: 262 17:50:10 -18.890764 0.514240 BFGS: 263 17:50:11 -18.912583 0.519771 BFGS: 264 17:50:11 -18.933733 0.525097 BFGS: 265 17:50:12 -18.954347 0.529719 BFGS: 266 17:50:12 -18.974413 0.534711 BFGS: 267 17:50:12 -18.993892 0.539463 BFGS: 268 17:50:13 -19.012848 0.543951 BFGS: 269 17:50:13 -19.031346 0.548163 BFGS: 270 17:50:14 -19.049459 0.552083 BFGS: 271 17:50:14 -19.067269 0.555699 BFGS: 272 17:50:14 -19.085132 0.558421 BFGS: 273 17:50:15 -19.102816 0.562191 BFGS: 274 17:50:15 -19.120464 0.564863 BFGS: 275 17:50:16 -19.138187 0.567142 BFGS: 276 17:50:16 -19.156116 0.568985 BFGS: 277 17:50:16 -19.174396 0.570353 BFGS: 278 17:50:17 -19.193259 0.571205 BFGS: 279 17:50:17 -19.212629 0.571526 BFGS: 280 17:50:17 -19.232850 0.571223 BFGS: 281 17:50:18 -19.254120 0.570229 BFGS: 282 17:50:18 -19.276675 0.568459 BFGS: 283 17:50:18 -19.300381 0.565937 BFGS: 284 17:50:19 -19.325797 0.562450 BFGS: 285 17:50:19 -19.351505 0.558161 BFGS: 286 17:50:20 -19.376288 0.553357 BFGS: 287 17:50:20 -19.400456 0.548103 BFGS: 288 17:50:20 -19.424218 0.542452 BFGS: 289 17:50:21 -19.447718 0.536447 BFGS: 290 17:50:21 -19.471048 0.530123 BFGS: 291 17:50:21 -19.494264 0.523509 BFGS: 292 17:50:21 -19.517399 0.516627 BFGS: 293 17:50:22 -19.540467 0.509498 BFGS: 294 17:50:22 -19.563469 0.502136 BFGS: 295 17:50:22 -19.586400 0.494555 BFGS: 296 17:50:23 -19.609245 0.486767 BFGS: 297 17:50:23 -19.631990 0.478781 BFGS: 298 17:50:23 -19.654614 0.470538 BFGS: 299 17:50:24 -19.677308 0.462841 BFGS: 300 17:50:24 -19.699560 0.454355 BFGS: 301 17:50:24 -19.721633 0.445699 BFGS: 302 17:50:25 -19.743510 0.436877 BFGS: 303 17:50:25 -19.765173 0.427895 BFGS: 304 17:50:26 -19.786607 0.418760 BFGS: 305 17:50:26 -19.807799 0.409476 BFGS: 306 17:50:27 -19.828737 0.400048 BFGS: 307 17:50:27 -19.849412 0.390483 BFGS: 308 17:50:27 -19.869815 0.380785 BFGS: 309 17:50:28 -19.889941 0.370959 BFGS: 310 17:50:28 -19.909786 0.361011 BFGS: 311 17:50:28 -19.929348 0.350947 BFGS: 312 17:50:29 -19.948625 0.340772 BFGS: 313 17:50:29 -19.967619 0.330491 BFGS: 314 17:50:29 -19.986331 0.320110 BFGS: 315 17:50:30 -20.004765 0.309636 BFGS: 316 17:50:30 -20.022924 0.299075 BFGS: 317 17:50:30 -20.040815 0.288432 BFGS: 318 17:50:31 -20.058442 0.277714 BFGS: 319 17:50:31 -20.075813 0.266928 BFGS: 320 17:50:32 -20.092935 0.256081 BFGS: 321 17:50:32 -20.109815 0.245180 BFGS: 322 17:50:33 -20.126464 0.234233 BFGS: 323 17:50:33 -20.142982 0.223230 BFGS: 324 17:50:33 -20.159330 0.215646 BFGS: 325 17:50:34 -20.175668 0.216059 BFGS: 326 17:50:34 -20.191782 0.215620 BFGS: 327 17:50:34 -20.207680 0.215002 BFGS: 328 17:50:35 -20.223374 0.214191 BFGS: 329 17:50:35 -20.238874 0.213176 BFGS: 330 17:50:35 -20.254193 0.211941 BFGS: 331 17:50:36 -20.269343 0.210471 BFGS: 332 17:50:36 -20.284333 0.208750 BFGS: 333 17:50:37 -20.299177 0.206761 BFGS: 334 17:50:37 -20.313884 0.204483 BFGS: 335 17:50:37 -20.328465 0.201897 BFGS: 336 17:50:37 -20.342931 0.198979 BFGS: 337 17:50:38 -20.357290 0.195704 BFGS: 338 17:50:38 -20.371554 0.192043 BFGS: 339 17:50:38 -20.385730 0.187963 BFGS: 340 17:50:38 -20.399828 0.183428 BFGS: 341 17:50:39 -20.413854 0.178437 BFGS: 342 17:50:39 -20.428130 0.175427 BFGS: 343 17:50:40 -20.442408 0.168734 BFGS: 344 17:50:40 -20.456579 0.178846 BFGS: 345 17:50:40 -20.469352 0.187750 BFGS: 346 17:50:40 -20.480844 0.195267 BFGS: 347 17:50:41 -20.491328 0.198493 BFGS: 348 17:50:41 -20.500935 0.203571 BFGS: 349 17:50:42 -20.509807 0.207452 BFGS: 350 17:50:42 -20.518060 0.210099 BFGS: 351 17:50:42 -20.525782 0.211545 BFGS: 352 17:50:43 -20.533035 0.211814 BFGS: 353 17:50:43 -20.539863 0.210919 BFGS: 354 17:50:44 -20.546296 0.208862 BFGS: 355 17:50:44 -20.552347 0.205631 BFGS: 356 17:50:44 -20.558023 0.201192 BFGS: 357 17:50:45 -20.563322 0.195486 BFGS: 358 17:50:45 -20.568239 0.194831 BFGS: 359 17:50:45 -20.572768 0.194248 BFGS: 360 17:50:46 -20.576905 0.192373 BFGS: 361 17:50:46 -20.580747 0.188886 BFGS: 362 17:50:47 -20.584010 0.184272 BFGS: 363 17:50:47 -20.587160 0.176507 BFGS: 364 17:50:47 -20.590403 0.163675 BFGS: 365 17:50:47 -20.593520 0.150094 BFGS: 366 17:50:47 -20.598123 0.128722 BFGS: 367 17:50:48 -20.601433 0.114633 BFGS: 368 17:50:48 -20.604118 0.108453 BFGS: 369 17:50:49 -20.606380 0.112528 BFGS: 370 17:50:49 -20.608413 0.113405 BFGS: 371 17:50:49 -20.609746 0.112628 BFGS: 372 17:50:50 -20.610643 0.112074 BFGS: 373 17:50:50 -20.611480 0.109678 BFGS: 374 17:50:50 -20.612612 0.105645 BFGS: 375 17:50:51 -20.614884 0.097495 BFGS: 376 17:50:51 -20.618840 0.091880 BFGS: 377 17:50:51 -20.623042 0.108969 BFGS: 378 17:50:52 -20.625904 0.118173 BFGS: 379 17:50:52 -20.627568 0.115486 BFGS: 380 17:50:52 -20.629066 0.105470 BFGS: 381 17:50:52 -20.631295 0.086474 BFGS: 382 17:50:53 -20.633748 0.076831 BFGS: 383 17:50:53 -20.635120 0.069198 BFGS: 384 17:50:53 -20.636101 0.061091 BFGS: 385 17:50:53 -20.636712 0.054873 BFGS: 386 17:50:53 -20.637444 0.049298 BFGS: 387 17:50:53 -20.638960 0.041302 BFGS: 388 17:50:53 -20.640708 0.042496 BFGS: 389 17:50:54 -20.642201 0.037767 BFGS: 390 17:50:54 -20.643406 0.033412 BFGS: 391 17:50:54 -20.644430 0.038008 BFGS: 392 17:50:54 -20.646240 0.043394 BFGS: 393 17:50:55 -20.647968 0.047741 BFGS: 394 17:50:55 -20.649088 0.043770 BFGS: 395 17:50:55 -20.649844 0.034961 BFGS: 396 17:50:56 -20.650129 0.028891 BFGS: 397 17:50:56 -20.650666 0.023526 BFGS: 398 17:50:57 -20.651165 0.021947 BFGS: 399 17:50:57 -20.651452 0.026572 BFGS: 400 17:50:57 -20.651557 0.026548 BFGS: 401 17:50:58 -20.651655 0.024915 BFGS: 402 17:50:58 -20.651844 0.024213 BFGS: 403 17:50:58 -20.651967 0.019081 BFGS: 404 17:50:59 -20.652371 0.014681 BFGS: 405 17:50:59 -20.652563 0.014600 BFGS: 406 17:51:00 -20.652687 0.016121 BFGS: 407 17:51:00 -20.652727 0.018647 BFGS: 408 17:51:00 -20.652776 0.020122 BFGS: 409 17:51:01 -20.652853 0.019762 BFGS: 410 17:51:01 -20.652967 0.016262 BFGS: 411 17:51:01 -20.653073 0.017514 BFGS: 412 17:51:02 -20.653132 0.018432 BFGS: 413 17:51:02 -20.653160 0.017625 BFGS: 414 17:51:03 -20.653193 0.016339 BFGS: 415 17:51:03 -20.653264 0.014284 BFGS: 416 17:51:03 -20.653412 0.014074 BFGS: 417 17:51:04 -20.653676 0.013795 BFGS: 418 17:51:04 -20.653997 0.022554 BFGS: 419 17:51:05 -20.654237 0.027974 BFGS: 420 17:51:05 -20.654388 0.026965 BFGS: 421 17:51:06 -20.654554 0.024366 BFGS: 422 17:51:06 -20.654843 0.021932 BFGS: 423 17:51:07 -20.655255 0.018281 BFGS: 424 17:51:07 -20.655603 0.015138 BFGS: 425 17:51:07 -20.655744 0.013210 BFGS: 426 17:51:08 -20.655789 0.012266 BFGS: 427 17:51:08 -20.655834 0.011147 BFGS: 428 17:51:09 -20.655918 0.009375 BFGS: 429 17:51:09 -20.656016 0.006048 BFGS: 430 17:51:09 -20.656074 0.002954 BFGS: 431 17:51:09 -20.656086 0.000869 BFGS: 432 17:51:09 -20.656087 0.000088 BFGS: 433 17:51:09 -20.656087 0.000007 BFGS: 434 17:51:10 -20.656087 0.000000 BFGS: 435 17:51:10 -20.656087 0.000000 BFGS: 436 17:51:10 -20.656087 0.000000 BFGS: 437 17:51:11 -20.656087 0.000000 Minimization converged after 437 steps. Maximum force component: 1.2482262723434447e-09 eV/Angstrom Maximum stress component: 1.1849535162924438e-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', 'F', 'F', 'F', 'F'] basis = [[4.83363277e-35 1.37356793e-12 9.26666667e-01] [2.44225882e-34 1.00000000e+00 4.26666667e-01] [5.00000000e-01 5.00000000e-01 9.26666667e-01] [5.00000000e-01 5.00000000e-01 4.26666667e-01] [0.00000000e+00 5.00000000e-01 6.76666667e-01] [2.60871584e-35 5.00000000e-01 1.76666667e-01] [5.00000000e-01 1.21120415e-12 6.76666667e-01] [5.00000000e-01 1.00000000e+00 1.76666667e-01] [0.00000000e+00 6.66666667e-01 9.26666667e-01] [7.43500181e-36 3.33333333e-01 4.26666667e-01] [5.00000000e-01 1.66666667e-01 9.26666667e-01] [5.00000000e-01 8.33333333e-01 4.26666667e-01] [5.35180537e-36 6.66666667e-01 4.26666667e-01] [0.00000000e+00 3.33333333e-01 9.26666667e-01] [5.00000000e-01 1.66666667e-01 4.26666667e-01] [5.00000000e-01 8.33333333e-01 9.26666667e-01] [2.50000000e-01 7.50000000e-01 6.76666667e-01] [7.50000000e-01 2.50000000e-01 1.76666667e-01] [2.50000000e-01 2.50000000e-01 1.76666667e-01] [7.50000000e-01 7.50000000e-01 6.76666667e-01] [7.50000000e-01 2.50000000e-01 6.76666667e-01] [2.50000000e-01 7.50000000e-01 1.76666667e-01] [7.50000000e-01 7.50000000e-01 1.76666667e-01] [2.50000000e-01 2.50000000e-01 6.76666667e-01]] cellpar = Cell([7.380836261261245, 12.783983406931792, 11.893986700896987]) forces = [[ 0.00000000e+00 3.52867487e-10 -4.14284947e-10] [ 0.00000000e+00 -3.52867487e-10 -4.14284947e-10] [ 0.00000000e+00 3.52867487e-10 -4.14284947e-10] [ 0.00000000e+00 -3.52867487e-10 -4.14284947e-10] [ 0.00000000e+00 -9.47562969e-10 6.10193243e-10] [ 0.00000000e+00 9.47562969e-10 6.10193243e-10] [ 0.00000000e+00 -9.47562969e-10 6.10193243e-10] [ 0.00000000e+00 9.47562969e-10 6.10193243e-10] [ 0.00000000e+00 2.40200422e-10 6.68100967e-10] [ 0.00000000e+00 -2.40200422e-10 6.68100967e-10] [ 0.00000000e+00 2.40200422e-10 6.68100967e-10] [ 0.00000000e+00 -2.40200422e-10 6.68100967e-10] [ 0.00000000e+00 8.27758396e-10 1.24822627e-09] [ 0.00000000e+00 -8.27758396e-10 1.24822627e-09] [ 0.00000000e+00 8.27758396e-10 1.24822627e-09] [ 0.00000000e+00 -8.27758396e-10 1.24822627e-09] [ 1.04476010e-09 9.14772371e-10 -1.05611775e-09] [-1.04476010e-09 -9.14772371e-10 -1.05611775e-09] [ 1.04476010e-09 -9.14772371e-10 -1.05611775e-09] [-1.04476010e-09 9.14772371e-10 -1.05611775e-09] [ 1.04476010e-09 9.14772371e-10 -1.05611775e-09] [-1.04476010e-09 -9.14772371e-10 -1.05611775e-09] [ 1.04476010e-09 -9.14772371e-10 -1.05611775e-09] [-1.04476010e-09 9.14772371e-10 -1.05611775e-09]] stress = [-6.58893395e-12 -4.71867627e-12 1.18495352e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.8606702986197394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB5_oC24_36_a_3ab, while relaxed is AB5_hP6_191_a_cg. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.