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 13:01:15 298.628544 40.444254 BFGS: 1 13:01:15 261.776722 35.622015 BFGS: 2 13:01:16 231.245561 33.165221 BFGS: 3 13:01:16 211.503901 31.659069 BFGS: 4 13:01:16 196.767951 30.592292 BFGS: 5 13:01:16 184.732306 29.674836 BFGS: 6 13:01:16 174.276417 28.745584 BFGS: 7 13:01:16 164.786889 27.714263 BFGS: 8 13:01:16 155.924513 26.534551 BFGS: 9 13:01:16 147.470806 25.196859 BFGS: 10 13:01:16 139.283820 23.695608 BFGS: 11 13:01:16 131.255860 22.046879 BFGS: 12 13:01:16 124.225917 20.493148 BFGS: 13 13:01:16 118.120633 19.103264 BFGS: 14 13:01:17 112.710855 17.863389 BFGS: 15 13:01:17 107.822886 16.762021 BFGS: 16 13:01:17 103.343307 15.773565 BFGS: 17 13:01:17 99.184294 14.885843 BFGS: 18 13:01:17 95.285028 14.080061 BFGS: 19 13:01:17 91.602249 13.344018 BFGS: 20 13:01:17 88.104978 12.667786 BFGS: 21 13:01:18 84.773033 12.043850 BFGS: 22 13:01:18 81.624444 11.471984 BFGS: 23 13:01:18 78.688927 10.954538 BFGS: 24 13:01:18 75.939915 10.480442 BFGS: 25 13:01:18 73.358100 10.045187 BFGS: 26 13:01:18 70.927222 9.643565 BFGS: 27 13:01:18 68.631542 9.272143 BFGS: 28 13:01:18 66.457499 8.957949 BFGS: 29 13:01:18 64.394683 8.774052 BFGS: 30 13:01:18 62.431671 8.594946 BFGS: 31 13:01:19 60.562537 8.423951 BFGS: 32 13:01:19 58.775820 8.277187 BFGS: 33 13:01:19 57.066282 8.151350 BFGS: 34 13:01:19 55.427526 8.026445 BFGS: 35 13:01:19 53.853791 7.902604 BFGS: 36 13:01:19 52.339583 7.779944 BFGS: 37 13:01:19 50.879593 7.658612 BFGS: 38 13:01:19 49.470481 7.541981 BFGS: 39 13:01:20 48.108200 7.422946 BFGS: 40 13:01:20 46.789645 7.306140 BFGS: 41 13:01:20 45.511659 7.190642 BFGS: 42 13:01:20 44.271419 7.076112 BFGS: 43 13:01:20 43.066224 6.963242 BFGS: 44 13:01:20 41.893738 6.852033 BFGS: 45 13:01:20 40.751837 6.742489 BFGS: 46 13:01:20 39.638591 6.634641 BFGS: 47 13:01:20 38.551929 6.528576 BFGS: 48 13:01:20 37.490259 6.424135 BFGS: 49 13:01:21 36.452537 6.321343 BFGS: 50 13:01:21 35.437451 6.220216 BFGS: 51 13:01:21 34.443552 6.123006 BFGS: 52 13:01:21 33.469603 6.024907 BFGS: 53 13:01:21 32.515199 5.928520 BFGS: 54 13:01:21 31.579425 5.833844 BFGS: 55 13:01:21 30.661414 5.745373 BFGS: 56 13:01:21 29.760292 5.667403 BFGS: 57 13:01:21 28.875349 5.589762 BFGS: 58 13:01:21 28.006024 5.517641 BFGS: 59 13:01:21 27.151789 5.442291 BFGS: 60 13:01:22 26.312301 5.368168 BFGS: 61 13:01:22 25.487081 5.295132 BFGS: 62 13:01:22 24.675579 5.223131 BFGS: 63 13:01:22 23.877790 5.152130 BFGS: 64 13:01:22 23.093018 5.081941 BFGS: 65 13:01:22 22.320929 5.012503 BFGS: 66 13:01:22 21.561217 4.943759 BFGS: 67 13:01:22 20.813596 4.875659 BFGS: 68 13:01:23 20.077799 4.808156 BFGS: 69 13:01:23 19.353578 4.741211 BFGS: 70 13:01:23 18.640701 4.675231 BFGS: 71 13:01:23 17.938666 4.613160 BFGS: 72 13:01:23 17.247173 4.544744 BFGS: 73 13:01:23 16.566036 4.479867 BFGS: 74 13:01:23 15.895289 4.414657 BFGS: 75 13:01:23 15.234989 4.349922 BFGS: 76 13:01:23 14.584950 4.285655 BFGS: 77 13:01:23 13.944997 4.221851 BFGS: 78 13:01:23 13.314961 4.158513 BFGS: 79 13:01:23 12.694680 4.094102 BFGS: 80 13:01:24 12.083687 4.029678 BFGS: 81 13:01:24 11.481771 3.966174 BFGS: 82 13:01:24 10.888271 3.903649 BFGS: 83 13:01:24 10.303657 3.843764 BFGS: 84 13:01:24 9.727751 3.782654 BFGS: 85 13:01:24 9.160778 3.722089 BFGS: 86 13:01:25 8.602422 3.663421 BFGS: 87 13:01:25 8.052546 3.603670 BFGS: 88 13:01:25 7.511332 3.544496 BFGS: 89 13:01:25 6.978664 3.485888 BFGS: 90 13:01:25 6.454445 3.427831 BFGS: 91 13:01:25 5.938584 3.370313 BFGS: 92 13:01:25 5.430725 3.317377 BFGS: 93 13:01:26 4.929849 3.261746 BFGS: 94 13:01:26 4.437382 3.212765 BFGS: 95 13:01:26 3.952075 3.157742 BFGS: 96 13:01:26 3.475008 3.102460 BFGS: 97 13:01:26 3.006285 3.057628 BFGS: 98 13:01:27 2.545865 3.013503 BFGS: 99 13:01:27 2.093717 2.970051 BFGS: 100 13:01:27 1.649822 2.927241 BFGS: 101 13:01:27 1.214164 2.885044 BFGS: 102 13:01:27 0.786737 2.843437 BFGS: 103 13:01:28 0.367531 2.802399 BFGS: 104 13:01:28 -0.043460 2.761909 BFGS: 105 13:01:28 -0.446498 2.722839 BFGS: 106 13:01:28 -0.841492 2.683554 BFGS: 107 13:01:28 -1.228604 2.644523 BFGS: 108 13:01:28 -1.607695 2.608863 BFGS: 109 13:01:28 -1.978896 2.570428 BFGS: 110 13:01:28 -2.341936 2.532566 BFGS: 111 13:01:28 -2.696890 2.495274 BFGS: 112 13:01:28 -3.043846 2.458547 BFGS: 113 13:01:28 -3.382916 2.424331 BFGS: 114 13:01:29 -3.714566 2.402737 BFGS: 115 13:01:29 -4.038472 2.364933 BFGS: 116 13:01:29 -4.355234 2.329629 BFGS: 117 13:01:29 -4.664601 2.294895 BFGS: 118 13:01:29 -4.966718 2.260755 BFGS: 119 13:01:29 -5.261730 2.227129 BFGS: 120 13:01:30 -5.549961 2.195431 BFGS: 121 13:01:30 -5.831403 2.162953 BFGS: 122 13:01:30 -6.106383 2.131634 BFGS: 123 13:01:30 -6.375099 2.101040 BFGS: 124 13:01:30 -6.638049 2.069989 BFGS: 125 13:01:31 -6.894648 2.039525 BFGS: 126 13:01:31 -7.145079 2.009635 BFGS: 127 13:01:31 -7.389520 1.980300 BFGS: 128 13:01:31 -7.628143 1.951503 BFGS: 129 13:01:31 -7.861138 1.925226 BFGS: 130 13:01:31 -8.088886 1.897204 BFGS: 131 13:01:31 -8.311261 1.869750 BFGS: 132 13:01:32 -8.528458 1.843002 BFGS: 133 13:01:32 -8.740631 1.817972 BFGS: 134 13:01:32 -8.948005 1.793711 BFGS: 135 13:01:32 -9.150540 1.767691 BFGS: 136 13:01:32 -9.348408 1.742811 BFGS: 137 13:01:32 -9.542086 1.717470 BFGS: 138 13:01:33 -9.731247 1.692609 BFGS: 139 13:01:33 -9.916030 1.668123 BFGS: 140 13:01:33 -10.096555 1.643999 BFGS: 141 13:01:33 -10.272936 1.620220 BFGS: 142 13:01:33 -10.445393 1.596773 BFGS: 143 13:01:33 -10.614220 1.573661 BFGS: 144 13:01:33 -10.779190 1.550856 BFGS: 145 13:01:33 -10.940413 1.528347 BFGS: 146 13:01:34 -11.097993 1.506127 BFGS: 147 13:01:34 -11.252227 1.484710 BFGS: 148 13:01:34 -11.403189 1.462985 BFGS: 149 13:01:34 -11.550766 1.441534 BFGS: 150 13:01:34 -11.695057 1.420353 BFGS: 151 13:01:34 -11.836159 1.399437 BFGS: 152 13:01:34 -11.974169 1.378781 BFGS: 153 13:01:34 -12.109179 1.358382 BFGS: 154 13:01:34 -12.241279 1.338237 BFGS: 155 13:01:34 -12.370556 1.318345 BFGS: 156 13:01:34 -12.497095 1.298703 BFGS: 157 13:01:35 -12.620978 1.279311 BFGS: 158 13:01:35 -12.742285 1.260166 BFGS: 159 13:01:35 -12.861093 1.241270 BFGS: 160 13:01:35 -12.977475 1.222620 BFGS: 161 13:01:35 -13.091505 1.204217 BFGS: 162 13:01:36 -13.203250 1.186062 BFGS: 163 13:01:36 -13.312778 1.168152 BFGS: 164 13:01:36 -13.420153 1.150490 BFGS: 165 13:01:36 -13.525437 1.133074 BFGS: 166 13:01:36 -13.628690 1.115906 BFGS: 167 13:01:36 -13.729987 1.100037 BFGS: 168 13:01:36 -13.829613 1.083462 BFGS: 169 13:01:36 -13.927358 1.066962 BFGS: 170 13:01:36 -14.023339 1.054764 BFGS: 171 13:01:37 -14.117955 1.038252 BFGS: 172 13:01:37 -14.210829 1.022220 BFGS: 173 13:01:37 -14.301989 1.006457 BFGS: 174 13:01:37 -14.391485 0.990962 BFGS: 175 13:01:37 -14.479365 0.975733 BFGS: 176 13:01:37 -14.565676 0.960769 BFGS: 177 13:01:37 -14.650461 0.946068 BFGS: 178 13:01:37 -14.733765 0.931626 BFGS: 179 13:01:37 -14.815629 0.917443 BFGS: 180 13:01:37 -14.896167 0.903955 BFGS: 181 13:01:37 -14.975387 0.890265 BFGS: 182 13:01:38 -15.053279 0.876825 BFGS: 183 13:01:38 -15.129882 0.863633 BFGS: 184 13:01:38 -15.205235 0.850686 BFGS: 185 13:01:38 -15.279376 0.837983 BFGS: 186 13:01:38 -15.352340 0.825520 BFGS: 187 13:01:38 -15.424163 0.813294 BFGS: 188 13:01:39 -15.494881 0.801302 BFGS: 189 13:01:39 -15.564526 0.789541 BFGS: 190 13:01:39 -15.633134 0.778008 BFGS: 191 13:01:39 -15.700735 0.766699 BFGS: 192 13:01:39 -15.767362 0.755597 BFGS: 193 13:01:39 -15.833086 0.746405 BFGS: 194 13:01:39 -15.898040 0.735485 BFGS: 195 13:01:39 -15.962160 0.727932 BFGS: 196 13:01:40 -16.025377 0.717524 BFGS: 197 13:01:40 -16.087745 0.707348 BFGS: 198 13:01:40 -16.149293 0.697373 BFGS: 199 13:01:40 -16.210048 0.687596 BFGS: 200 13:01:40 -16.270036 0.678011 BFGS: 201 13:01:40 -16.329282 0.668615 BFGS: 202 13:01:40 -16.387811 0.659405 BFGS: 203 13:01:40 -16.445737 0.651803 BFGS: 204 13:01:40 -16.503035 0.642842 BFGS: 205 13:01:40 -16.559677 0.634024 BFGS: 206 13:01:40 -16.615681 0.625379 BFGS: 207 13:01:41 -16.671067 0.616899 BFGS: 208 13:01:41 -16.725853 0.608580 BFGS: 209 13:01:41 -16.780055 0.600401 BFGS: 210 13:01:41 -16.833849 0.595728 BFGS: 211 13:01:41 -16.887055 0.588030 BFGS: 212 13:01:42 -16.939968 0.580157 BFGS: 213 13:01:42 -16.992332 0.572386 BFGS: 214 13:01:42 -17.044149 0.564744 BFGS: 215 13:01:42 -17.095431 0.557199 BFGS: 216 13:01:42 -17.146266 0.552129 BFGS: 217 13:01:42 -17.196588 0.544752 BFGS: 218 13:01:43 -17.246400 0.537441 BFGS: 219 13:01:43 -17.295709 0.530236 BFGS: 220 13:01:43 -17.344522 0.523131 BFGS: 221 13:01:43 -17.392845 0.516121 BFGS: 222 13:01:43 -17.440683 0.509197 BFGS: 223 13:01:44 -17.488108 0.502904 BFGS: 224 13:01:44 -17.535382 0.496096 BFGS: 225 13:01:44 -17.582134 0.489363 BFGS: 226 13:01:44 -17.628369 0.482691 BFGS: 227 13:01:44 -17.674086 0.476074 BFGS: 228 13:01:44 -17.719286 0.469505 BFGS: 229 13:01:44 -17.763968 0.462976 BFGS: 230 13:01:44 -17.808130 0.456480 BFGS: 231 13:01:44 -17.851766 0.450011 BFGS: 232 13:01:44 -17.894873 0.443561 BFGS: 233 13:01:45 -17.937501 0.437814 BFGS: 234 13:01:45 -17.979636 0.431341 BFGS: 235 13:01:45 -18.021209 0.424867 BFGS: 236 13:01:45 -18.062212 0.418388 BFGS: 237 13:01:45 -18.102635 0.411897 BFGS: 238 13:01:45 -18.142465 0.405388 BFGS: 239 13:01:45 -18.181690 0.398856 BFGS: 240 13:01:45 -18.220406 0.393690 BFGS: 241 13:01:46 -18.258497 0.388941 BFGS: 242 13:01:46 -18.295954 0.384054 BFGS: 243 13:01:46 -18.332734 0.379383 BFGS: 244 13:01:46 -18.368829 0.387622 BFGS: 245 13:01:46 -18.404228 0.395752 BFGS: 246 13:01:46 -18.438915 0.403772 BFGS: 247 13:01:47 -18.472881 0.411678 BFGS: 248 13:01:47 -18.506111 0.419469 BFGS: 249 13:01:47 -18.538596 0.427142 BFGS: 250 13:01:47 -18.570324 0.434692 BFGS: 251 13:01:47 -18.601287 0.442118 BFGS: 252 13:01:47 -18.631478 0.449415 BFGS: 253 13:01:47 -18.660889 0.456579 BFGS: 254 13:01:47 -18.689517 0.463606 BFGS: 255 13:01:48 -18.717360 0.470490 BFGS: 256 13:01:48 -18.744418 0.477227 BFGS: 257 13:01:48 -18.770694 0.483811 BFGS: 258 13:01:48 -18.796290 0.490236 BFGS: 259 13:01:48 -18.821029 0.496503 BFGS: 260 13:01:48 -18.845009 0.502597 BFGS: 261 13:01:48 -18.868248 0.508512 BFGS: 262 13:01:48 -18.890764 0.514240 BFGS: 263 13:01:48 -18.912583 0.519771 BFGS: 264 13:01:48 -18.933733 0.525097 BFGS: 265 13:01:48 -18.954347 0.529719 BFGS: 266 13:01:48 -18.974413 0.534711 BFGS: 267 13:01:49 -18.993892 0.539463 BFGS: 268 13:01:49 -19.012848 0.543951 BFGS: 269 13:01:49 -19.031346 0.548163 BFGS: 270 13:01:49 -19.049459 0.552083 BFGS: 271 13:01:49 -19.067269 0.555699 BFGS: 272 13:01:49 -19.085132 0.558421 BFGS: 273 13:01:49 -19.102816 0.562191 BFGS: 274 13:01:49 -19.120464 0.564863 BFGS: 275 13:01:49 -19.138187 0.567142 BFGS: 276 13:01:49 -19.156116 0.568985 BFGS: 277 13:01:49 -19.174396 0.570353 BFGS: 278 13:01:49 -19.193259 0.571205 BFGS: 279 13:01:50 -19.212629 0.571526 BFGS: 280 13:01:50 -19.232850 0.571223 BFGS: 281 13:01:50 -19.254120 0.570229 BFGS: 282 13:01:50 -19.276675 0.568459 BFGS: 283 13:01:50 -19.300381 0.565937 BFGS: 284 13:01:50 -19.325797 0.562450 BFGS: 285 13:01:50 -19.351505 0.558161 BFGS: 286 13:01:50 -19.376288 0.553357 BFGS: 287 13:01:50 -19.400456 0.548103 BFGS: 288 13:01:50 -19.424218 0.542452 BFGS: 289 13:01:50 -19.447718 0.536447 BFGS: 290 13:01:50 -19.471048 0.530123 BFGS: 291 13:01:50 -19.494264 0.523509 BFGS: 292 13:01:50 -19.517399 0.516627 BFGS: 293 13:01:51 -19.540467 0.509498 BFGS: 294 13:01:51 -19.563469 0.502136 BFGS: 295 13:01:51 -19.586400 0.494555 BFGS: 296 13:01:51 -19.609245 0.486767 BFGS: 297 13:01:51 -19.631990 0.478781 BFGS: 298 13:01:51 -19.654614 0.470538 BFGS: 299 13:01:51 -19.677308 0.462841 BFGS: 300 13:01:51 -19.699560 0.454355 BFGS: 301 13:01:51 -19.721633 0.445699 BFGS: 302 13:01:51 -19.743510 0.436877 BFGS: 303 13:01:51 -19.765173 0.427895 BFGS: 304 13:01:51 -19.786607 0.418760 BFGS: 305 13:01:51 -19.807799 0.409476 BFGS: 306 13:01:51 -19.828737 0.400048 BFGS: 307 13:01:52 -19.849412 0.390483 BFGS: 308 13:01:52 -19.869815 0.380785 BFGS: 309 13:01:52 -19.889941 0.370959 BFGS: 310 13:01:52 -19.909786 0.361011 BFGS: 311 13:01:52 -19.929348 0.350947 BFGS: 312 13:01:52 -19.948625 0.340772 BFGS: 313 13:01:52 -19.967619 0.330491 BFGS: 314 13:01:52 -19.986331 0.320110 BFGS: 315 13:01:52 -20.004765 0.309636 BFGS: 316 13:01:52 -20.022924 0.299075 BFGS: 317 13:01:52 -20.040815 0.288432 BFGS: 318 13:01:52 -20.058442 0.277714 BFGS: 319 13:01:52 -20.075813 0.266928 BFGS: 320 13:01:53 -20.092935 0.256081 BFGS: 321 13:01:53 -20.109815 0.245180 BFGS: 322 13:01:53 -20.126464 0.234233 BFGS: 323 13:01:53 -20.142982 0.223230 BFGS: 324 13:01:53 -20.159330 0.215646 BFGS: 325 13:01:53 -20.175668 0.216059 BFGS: 326 13:01:53 -20.191782 0.215620 BFGS: 327 13:01:53 -20.207680 0.215002 BFGS: 328 13:01:53 -20.223374 0.214191 BFGS: 329 13:01:53 -20.238874 0.213176 BFGS: 330 13:01:53 -20.254193 0.211941 BFGS: 331 13:01:53 -20.269343 0.210471 BFGS: 332 13:01:53 -20.284333 0.208750 BFGS: 333 13:01:53 -20.299177 0.206761 BFGS: 334 13:01:54 -20.313884 0.204483 BFGS: 335 13:01:54 -20.328465 0.201897 BFGS: 336 13:01:54 -20.342931 0.198979 BFGS: 337 13:01:54 -20.357290 0.195704 BFGS: 338 13:01:54 -20.371554 0.192043 BFGS: 339 13:01:54 -20.385730 0.187963 BFGS: 340 13:01:54 -20.399828 0.183428 BFGS: 341 13:01:54 -20.413854 0.178437 BFGS: 342 13:01:54 -20.428130 0.175427 BFGS: 343 13:01:54 -20.442408 0.168734 BFGS: 344 13:01:54 -20.456579 0.178846 BFGS: 345 13:01:54 -20.469352 0.187750 BFGS: 346 13:01:54 -20.480844 0.195267 BFGS: 347 13:01:54 -20.491328 0.198493 BFGS: 348 13:01:55 -20.500935 0.203571 BFGS: 349 13:01:55 -20.509807 0.207452 BFGS: 350 13:01:55 -20.518060 0.210099 BFGS: 351 13:01:55 -20.525782 0.211545 BFGS: 352 13:01:55 -20.533035 0.211814 BFGS: 353 13:01:55 -20.539863 0.210919 BFGS: 354 13:01:55 -20.546296 0.208862 BFGS: 355 13:01:55 -20.552347 0.205631 BFGS: 356 13:01:55 -20.558023 0.201192 BFGS: 357 13:01:55 -20.563322 0.195486 BFGS: 358 13:01:55 -20.568239 0.194831 BFGS: 359 13:01:55 -20.572768 0.194248 BFGS: 360 13:01:55 -20.576905 0.192373 BFGS: 361 13:01:56 -20.580747 0.188886 BFGS: 362 13:01:56 -20.584010 0.184272 BFGS: 363 13:01:56 -20.587160 0.176507 BFGS: 364 13:01:56 -20.590403 0.163675 BFGS: 365 13:01:56 -20.593520 0.150094 BFGS: 366 13:01:56 -20.598123 0.128722 BFGS: 367 13:01:56 -20.601433 0.114633 BFGS: 368 13:01:56 -20.604118 0.108453 BFGS: 369 13:01:56 -20.606380 0.112528 BFGS: 370 13:01:56 -20.608413 0.113405 BFGS: 371 13:01:56 -20.609746 0.112628 BFGS: 372 13:01:56 -20.610643 0.112074 BFGS: 373 13:01:56 -20.611480 0.109678 BFGS: 374 13:01:56 -20.612612 0.105645 BFGS: 375 13:01:57 -20.614884 0.097495 BFGS: 376 13:01:57 -20.618840 0.091880 BFGS: 377 13:01:57 -20.623042 0.108969 BFGS: 378 13:01:57 -20.625904 0.118173 BFGS: 379 13:01:57 -20.627568 0.115486 BFGS: 380 13:01:57 -20.629066 0.105470 BFGS: 381 13:01:57 -20.631295 0.086474 BFGS: 382 13:01:57 -20.633748 0.076831 BFGS: 383 13:01:57 -20.635120 0.069198 BFGS: 384 13:01:57 -20.636101 0.061091 BFGS: 385 13:01:57 -20.636712 0.054873 BFGS: 386 13:01:57 -20.637444 0.049298 BFGS: 387 13:01:57 -20.638960 0.041302 BFGS: 388 13:01:58 -20.640708 0.042496 BFGS: 389 13:01:58 -20.642201 0.037767 BFGS: 390 13:01:58 -20.643406 0.033412 BFGS: 391 13:01:58 -20.644430 0.038008 BFGS: 392 13:01:58 -20.646240 0.043394 BFGS: 393 13:01:58 -20.647968 0.047741 BFGS: 394 13:01:58 -20.649088 0.043770 BFGS: 395 13:01:58 -20.649844 0.034961 BFGS: 396 13:01:58 -20.650129 0.028891 BFGS: 397 13:01:58 -20.650666 0.023526 BFGS: 398 13:01:58 -20.651165 0.021947 BFGS: 399 13:01:58 -20.651452 0.026572 BFGS: 400 13:01:58 -20.651557 0.026548 BFGS: 401 13:01:59 -20.651655 0.024915 BFGS: 402 13:01:59 -20.651844 0.024213 BFGS: 403 13:01:59 -20.651967 0.019081 BFGS: 404 13:01:59 -20.652371 0.014681 BFGS: 405 13:01:59 -20.652563 0.014600 BFGS: 406 13:01:59 -20.652687 0.016121 BFGS: 407 13:01:59 -20.652727 0.018647 BFGS: 408 13:01:59 -20.652776 0.020122 BFGS: 409 13:01:59 -20.652853 0.019762 BFGS: 410 13:01:59 -20.652967 0.016262 BFGS: 411 13:01:59 -20.653073 0.017514 BFGS: 412 13:01:59 -20.653132 0.018432 BFGS: 413 13:01:59 -20.653160 0.017625 BFGS: 414 13:01:59 -20.653193 0.016339 BFGS: 415 13:02:00 -20.653264 0.014284 BFGS: 416 13:02:00 -20.653412 0.014074 BFGS: 417 13:02:00 -20.653676 0.013795 BFGS: 418 13:02:00 -20.653997 0.022554 BFGS: 419 13:02:00 -20.654237 0.027974 BFGS: 420 13:02:00 -20.654388 0.026965 BFGS: 421 13:02:00 -20.654554 0.024366 BFGS: 422 13:02:00 -20.654843 0.021932 BFGS: 423 13:02:00 -20.655255 0.018281 BFGS: 424 13:02:00 -20.655603 0.015138 BFGS: 425 13:02:00 -20.655744 0.013210 BFGS: 426 13:02:00 -20.655789 0.012266 BFGS: 427 13:02:00 -20.655834 0.011147 BFGS: 428 13:02:00 -20.655918 0.009375 BFGS: 429 13:02:01 -20.656016 0.006048 BFGS: 430 13:02:01 -20.656074 0.002954 BFGS: 431 13:02:01 -20.656086 0.000869 BFGS: 432 13:02:01 -20.656087 0.000088 BFGS: 433 13:02:01 -20.656087 0.000007 BFGS: 434 13:02:01 -20.656087 0.000000 BFGS: 435 13:02:01 -20.656087 0.000000 BFGS: 436 13:02:01 -20.656087 0.000000 BFGS: 437 13:02:01 -20.656087 0.000000 Minimization converged after 437 steps. Maximum force component: 1.2482264874491553e-09 eV/Angstrom Maximum stress component: 1.184955850948894e-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 = [[0.00000000e+00 1.37090339e-12 9.26666667e-01] [2.86665962e-35 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] [7.21752957e-36 5.00000000e-01 1.76666667e-01] [5.00000000e-01 1.21074448e-12 6.76666667e-01] [5.00000000e-01 1.00000000e+00 1.76666667e-01] [6.71721553e-36 6.66666667e-01 9.26666667e-01] [1.16010272e-35 3.33333333e-01 4.26666667e-01] [5.00000000e-01 1.66666667e-01 9.26666667e-01] [5.00000000e-01 8.33333333e-01 4.26666667e-01] [2.32747881e-36 6.66666667e-01 4.26666667e-01] [6.84064233e-36 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, 12.783983406931794, 11.893986700896988]) forces = [[ 0.00000000e+00 3.52867052e-10 -4.14283552e-10] [ 0.00000000e+00 -3.52867052e-10 -4.14283552e-10] [ 0.00000000e+00 3.52867052e-10 -4.14283552e-10] [ 0.00000000e+00 -3.52867052e-10 -4.14283552e-10] [ 0.00000000e+00 -9.47563451e-10 6.10194898e-10] [ 0.00000000e+00 9.47563451e-10 6.10194898e-10] [ 0.00000000e+00 -9.47563451e-10 6.10194898e-10] [ 0.00000000e+00 9.47563451e-10 6.10194898e-10] [ 0.00000000e+00 2.40201365e-10 6.68100433e-10] [ 0.00000000e+00 -2.40201365e-10 6.68100433e-10] [ 0.00000000e+00 2.40201365e-10 6.68100433e-10] [ 0.00000000e+00 -2.40201365e-10 6.68100433e-10] [ 0.00000000e+00 8.27759305e-10 1.24822649e-09] [ 0.00000000e+00 -8.27759305e-10 1.24822649e-09] [ 0.00000000e+00 8.27759305e-10 1.24822649e-09] [ 0.00000000e+00 -8.27759305e-10 1.24822649e-09] [ 1.04476114e-09 9.14772775e-10 -1.05611913e-09] [-1.04476114e-09 -9.14772775e-10 -1.05611913e-09] [ 1.04476114e-09 -9.14772775e-10 -1.05611913e-09] [-1.04476114e-09 9.14772775e-10 -1.05611913e-09] [ 1.04476114e-09 9.14772775e-10 -1.05611913e-09] [-1.04476114e-09 -9.14772775e-10 -1.05611913e-09] [ 1.04476114e-09 -9.14772775e-10 -1.05611913e-09] [-1.04476114e-09 9.14772775e-10 -1.05611913e-09]] stress = [-6.58892299e-12 -4.71864100e-12 1.18495585e-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.