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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 16:11:25 -38.616677 1.909452 BFGS: 1 16:11:25 -39.224559 1.246271 BFGS: 2 16:11:25 -39.530944 1.024915 BFGS: 3 16:11:25 -39.603956 0.537170 BFGS: 4 16:11:26 -39.625425 0.469811 BFGS: 5 16:11:26 -39.703611 0.810700 BFGS: 6 16:11:26 -39.801775 1.379799 BFGS: 7 16:11:26 -39.908403 1.829615 BFGS: 8 16:11:26 -39.996088 2.404207 BFGS: 9 16:11:26 -40.345103 0.868622 BFGS: 10 16:11:26 -40.579417 0.670229 BFGS: 11 16:11:26 -40.799514 0.795348 BFGS: 12 16:11:26 -41.018400 0.921132 BFGS: 13 16:11:26 -41.236926 1.052277 BFGS: 14 16:11:26 -41.455959 1.185851 BFGS: 15 16:11:26 -41.675874 1.368265 BFGS: 16 16:11:26 -41.877200 1.461772 BFGS: 17 16:11:26 -42.118079 1.579798 BFGS: 18 16:11:26 -42.379869 1.695928 BFGS: 19 16:11:26 -42.670480 1.807534 BFGS: 20 16:11:27 -42.998370 1.913954 BFGS: 21 16:11:27 -43.373240 2.018427 BFGS: 22 16:11:27 -43.807721 2.122649 BFGS: 23 16:11:27 -44.317692 2.228510 BFGS: 24 16:11:27 -44.923914 2.337634 BFGS: 25 16:11:27 -45.654793 2.450321 BFGS: 26 16:11:27 -46.552193 2.569360 BFGS: 27 16:11:27 -47.680922 2.693397 BFGS: 28 16:11:27 -49.156854 2.900994 BFGS: 29 16:11:27 -51.199813 3.713510 BFGS: 30 16:11:27 -53.449708 4.005115 BFGS: 31 16:11:27 -55.291805 2.395753 BFGS: 32 16:11:27 -56.061367 6.341498 BFGS: 33 16:11:27 -57.332499 5.453744 BFGS: 34 16:11:28 -58.537436 5.900635 BFGS: 35 16:11:28 -59.747448 8.756020 BFGS: 36 16:11:28 -60.932924 11.870135 BFGS: 37 16:11:28 -62.099163 14.715997 BFGS: 38 16:11:28 -63.346795 15.885475 BFGS: 39 16:11:28 -65.014950 13.405640 BFGS: 40 16:11:28 -66.411822 11.946487 BFGS: 41 16:11:28 -67.889369 10.574041 BFGS: 42 16:11:29 -69.681912 9.054365 BFGS: 43 16:11:29 -71.325049 7.946352 BFGS: 44 16:11:29 -72.480028 7.051346 BFGS: 45 16:11:29 -73.065281 6.311602 BFGS: 46 16:11:30 -73.618614 5.280198 BFGS: 47 16:11:30 -73.978415 4.589792 BFGS: 48 16:11:30 -74.244180 4.642764 BFGS: 49 16:11:30 -74.660962 4.203654 BFGS: 50 16:11:30 -74.995665 4.115472 BFGS: 51 16:11:30 -75.399527 3.468597 BFGS: 52 16:11:30 -75.858797 2.632035 BFGS: 53 16:11:30 -76.159122 1.913780 BFGS: 54 16:11:31 -76.333454 1.452207 BFGS: 55 16:11:31 -76.422417 1.550029 BFGS: 56 16:11:31 -76.500617 1.657837 BFGS: 57 16:11:31 -76.583172 1.739566 BFGS: 58 16:11:32 -76.674338 1.823790 BFGS: 59 16:11:32 -76.771554 1.904140 BFGS: 60 16:11:32 -76.873398 1.985386 BFGS: 61 16:11:32 -76.977749 2.069333 BFGS: 62 16:11:32 -77.079039 2.175213 BFGS: 63 16:11:32 -77.168646 2.293683 BFGS: 64 16:11:32 -77.400367 2.192684 BFGS: 65 16:11:32 -77.556827 2.230466 BFGS: 66 16:11:33 -77.700286 2.276328 BFGS: 67 16:11:33 -78.000326 2.252547 BFGS: 68 16:11:33 -78.308498 2.229657 BFGS: 69 16:11:33 -78.886790 2.305244 BFGS: 70 16:11:33 -79.562916 2.382310 BFGS: 71 16:11:33 -80.628000 2.800359 BFGS: 72 16:11:34 -81.197949 3.394087 BFGS: 73 16:11:34 -82.386288 2.929509 BFGS: 74 16:11:34 -83.073548 2.817808 BFGS: 75 16:11:34 -83.415736 2.523103 BFGS: 76 16:11:34 -83.594273 2.318676 BFGS: 77 16:11:34 -83.784377 2.330635 BFGS: 78 16:11:34 -83.983063 2.416982 BFGS: 79 16:11:34 -84.193153 2.492186 BFGS: 80 16:11:35 -84.405919 2.535993 BFGS: 81 16:11:35 -84.621773 2.567846 BFGS: 82 16:11:35 -84.838571 2.581084 BFGS: 83 16:11:35 -85.055615 2.579514 BFGS: 84 16:11:35 -85.271838 2.563874 BFGS: 85 16:11:35 -85.486603 2.534891 BFGS: 86 16:11:36 -85.699096 2.492550 BFGS: 87 16:11:36 -85.908952 2.440545 BFGS: 88 16:11:36 -86.115282 2.379513 BFGS: 89 16:11:36 -86.318080 2.310026 BFGS: 90 16:11:36 -86.516892 2.234940 BFGS: 91 16:11:37 -86.711729 2.204885 BFGS: 92 16:11:37 -86.902280 2.203198 BFGS: 93 16:11:37 -87.088976 2.198470 BFGS: 94 16:11:37 -87.271936 2.191402 BFGS: 95 16:11:37 -87.451489 2.182370 BFGS: 96 16:11:37 -87.627951 2.171928 BFGS: 97 16:11:38 -87.801919 2.160432 BFGS: 98 16:11:38 -87.973381 2.148605 BFGS: 99 16:11:38 -88.143197 2.136315 BFGS: 100 16:11:38 -88.311278 2.139144 BFGS: 101 16:11:39 -88.477993 2.301404 BFGS: 102 16:11:39 -88.643644 2.467123 BFGS: 103 16:11:39 -88.808392 2.635923 BFGS: 104 16:11:39 -88.972512 2.807931 BFGS: 105 16:11:39 -89.136070 2.983109 BFGS: 106 16:11:40 -89.299151 3.160730 BFGS: 107 16:11:40 -89.461838 3.343184 BFGS: 108 16:11:40 -89.624226 3.529532 BFGS: 109 16:11:40 -89.786276 3.720063 BFGS: 110 16:11:40 -89.947987 3.914845 BFGS: 111 16:11:41 -90.109464 4.116878 BFGS: 112 16:11:41 -90.271640 4.319377 BFGS: 113 16:11:41 -90.433538 4.526081 BFGS: 114 16:11:41 -90.595464 4.736242 BFGS: 115 16:11:41 -90.757319 4.951443 BFGS: 116 16:11:42 -90.919368 5.173182 BFGS: 117 16:11:42 -91.082396 5.397526 BFGS: 118 16:11:42 -91.245585 5.626821 BFGS: 119 16:11:42 -91.408931 5.856247 BFGS: 120 16:11:42 -91.571880 6.089392 BFGS: 121 16:11:43 -91.734652 6.325321 BFGS: 122 16:11:43 -91.897462 6.563641 BFGS: 123 16:11:43 -92.060270 6.803703 BFGS: 124 16:11:43 -92.222190 7.045223 BFGS: 125 16:11:43 -92.383298 7.287116 BFGS: 126 16:11:43 -92.543475 7.528944 BFGS: 127 16:11:43 -92.703221 7.769057 BFGS: 128 16:11:43 -92.862109 8.005593 BFGS: 129 16:11:44 -93.020346 8.237520 BFGS: 130 16:11:44 -93.178808 8.462869 BFGS: 131 16:11:44 -93.337769 8.679250 BFGS: 132 16:11:44 -93.497212 8.884289 BFGS: 133 16:11:44 -93.657036 9.077137 BFGS: 134 16:11:44 -93.817853 9.254881 BFGS: 135 16:11:44 -93.979922 9.415931 BFGS: 136 16:11:45 -94.143765 9.557904 BFGS: 137 16:11:45 -94.309903 9.679399 BFGS: 138 16:11:45 -94.479253 9.779304 BFGS: 139 16:11:45 -94.651953 9.857021 BFGS: 140 16:11:46 -94.828818 9.912199 BFGS: 141 16:11:46 -95.010839 9.945124 BFGS: 142 16:11:46 -95.197468 9.956848 BFGS: 143 16:11:46 -95.389464 9.948992 BFGS: 144 16:11:46 -95.586656 9.968051 BFGS: 145 16:11:47 -95.789247 9.975106 BFGS: 146 16:11:47 -95.997339 9.968510 BFGS: 147 16:11:47 -96.210955 9.949684 BFGS: 148 16:11:47 -96.430058 9.920002 BFGS: 149 16:11:48 -96.654594 9.880775 BFGS: 150 16:11:48 -96.884550 9.833291 BFGS: 151 16:11:48 -97.120136 9.780308 BFGS: 152 16:11:48 -97.360735 9.719766 BFGS: 153 16:11:49 -97.606311 9.655577 BFGS: 154 16:11:49 -97.856645 9.587673 BFGS: 155 16:11:49 -98.111782 9.514909 BFGS: 156 16:11:49 -98.371202 9.437438 BFGS: 157 16:11:49 -98.634766 9.358803 BFGS: 158 16:11:49 -98.902304 9.278397 BFGS: 159 16:11:50 -99.173962 9.193865 BFGS: 160 16:11:50 -99.449289 9.111530 BFGS: 161 16:11:50 -99.728176 9.028508 BFGS: 162 16:11:50 -100.010707 8.945034 BFGS: 163 16:11:51 -100.296875 8.861676 BFGS: 164 16:11:51 -100.586710 8.778662 BFGS: 165 16:11:51 -100.880270 8.696214 BFGS: 166 16:11:51 -101.177782 8.614517 BFGS: 167 16:11:51 -101.479407 8.533963 BFGS: 168 16:11:51 -101.785112 8.454229 BFGS: 169 16:11:52 -102.095238 8.375565 BFGS: 170 16:11:52 -102.410076 8.300246 BFGS: 171 16:11:52 -102.729794 8.224431 BFGS: 172 16:11:52 -103.054182 8.148868 BFGS: 173 16:11:52 -103.383822 8.073207 BFGS: 174 16:11:53 -103.718809 8.002703 BFGS: 175 16:11:53 -104.059113 7.931015 BFGS: 176 16:11:53 -104.404852 7.859797 BFGS: 177 16:11:53 -104.756194 7.789051 BFGS: 178 16:11:54 -105.113303 7.718730 BFGS: 179 16:11:54 -105.476395 7.648642 BFGS: 180 16:11:54 -105.845949 7.579232 BFGS: 181 16:11:54 -106.221940 7.508623 BFGS: 182 16:11:54 -106.604334 7.439842 BFGS: 183 16:11:54 -106.993336 7.370663 BFGS: 184 16:11:55 -107.389258 7.301388 BFGS: 185 16:11:55 -107.792042 7.231647 BFGS: 186 16:11:55 -108.202123 7.160033 BFGS: 187 16:11:55 -108.620051 7.091464 BFGS: 188 16:11:55 -109.045753 7.021769 BFGS: 189 16:11:55 -109.479573 6.952505 BFGS: 190 16:11:56 -109.921572 6.882264 BFGS: 191 16:11:56 -110.372271 6.814618 BFGS: 192 16:11:56 -110.832719 6.740440 BFGS: 193 16:11:56 -111.301971 6.669038 BFGS: 194 16:11:56 -111.780647 6.596126 BFGS: 195 16:11:56 -112.268506 6.524116 BFGS: 196 16:11:57 -112.766672 6.448550 BFGS: 197 16:11:57 -113.275688 6.374400 BFGS: 198 16:11:57 -113.795719 6.296990 BFGS: 199 16:11:57 -114.328869 6.228111 BFGS: 200 16:11:57 -114.873288 6.153047 BFGS: 201 16:11:57 -115.429777 6.077110 BFGS: 202 16:11:58 -115.999381 5.999994 BFGS: 203 16:11:58 -116.581862 5.919870 BFGS: 204 16:11:58 -117.171571 5.922556 BFGS: 205 16:11:58 -117.767391 5.986288 BFGS: 206 16:11:58 -118.369512 6.052386 BFGS: 207 16:11:58 -118.978211 6.120260 BFGS: 208 16:11:59 -119.593631 6.187485 BFGS: 209 16:11:59 -120.216246 6.255637 BFGS: 210 16:11:59 -120.845887 6.325720 BFGS: 211 16:11:59 -121.482425 6.392026 BFGS: 212 16:11:59 -122.125767 6.460427 BFGS: 213 16:11:59 -122.776611 6.537262 BFGS: 214 16:12:00 -123.435450 6.604469 BFGS: 215 16:12:00 -124.101106 6.717230 BFGS: 216 16:12:00 -124.773834 6.837375 BFGS: 217 16:12:00 -125.454230 6.960842 BFGS: 218 16:12:01 -126.141894 7.084507 BFGS: 219 16:12:01 -126.837056 7.210000 BFGS: 220 16:12:01 -127.539835 7.336858 BFGS: 221 16:12:01 -128.250914 7.470125 BFGS: 222 16:12:02 -128.969429 7.600186 BFGS: 223 16:12:02 -129.695772 7.731730 BFGS: 224 16:12:02 -130.430065 7.864527 BFGS: 225 16:12:03 -131.172638 8.002407 BFGS: 226 16:12:03 -131.923180 8.137509 BFGS: 227 16:12:03 -132.682194 8.280334 BFGS: 228 16:12:03 -133.449763 8.423021 BFGS: 229 16:12:04 -134.225382 8.561327 BFGS: 230 16:12:04 -135.010328 8.700887 BFGS: 231 16:12:04 -135.804250 8.842629 BFGS: 232 16:12:04 -136.606928 8.983802 BFGS: 233 16:12:05 -137.418856 9.123102 BFGS: 234 16:12:05 -138.240175 9.264605 BFGS: 235 16:12:05 -139.069892 9.405083 BFGS: 236 16:12:05 -139.909377 9.542588 BFGS: 237 16:12:06 -140.757792 9.680681 BFGS: 238 16:12:06 -141.615690 9.815981 BFGS: 239 16:12:06 -142.482218 9.956400 BFGS: 240 16:12:07 -143.358807 10.096190 BFGS: 241 16:12:07 -144.243442 10.226176 BFGS: 242 16:12:07 -145.136405 10.354403 BFGS: 243 16:12:07 -146.037991 10.477374 BFGS: 244 16:12:08 -146.947785 10.599628 BFGS: 245 16:12:08 -147.866520 10.713359 BFGS: 246 16:12:08 -148.793696 10.820477 BFGS: 247 16:12:08 -149.728792 10.921792 BFGS: 248 16:12:09 -150.671706 11.014538 BFGS: 249 16:12:09 -151.622515 11.101558 BFGS: 250 16:12:09 -152.581354 11.180308 BFGS: 251 16:12:10 -153.548261 11.246946 BFGS: 252 16:12:10 -154.523327 11.302333 BFGS: 253 16:12:11 -155.507084 11.345938 BFGS: 254 16:12:11 -156.500753 11.369851 BFGS: 255 16:12:11 -157.507744 11.394810 BFGS: 256 16:12:11 -158.513086 11.403283 BFGS: 257 16:12:12 -159.506436 11.397383 BFGS: 258 16:12:12 -160.450062 11.379241 BFGS: 259 16:12:12 -161.403387 11.361604 BFGS: 260 16:12:12 -162.350209 11.287153 BFGS: 261 16:12:13 -163.295214 11.182211 BFGS: 262 16:12:13 -164.242627 11.040615 BFGS: 263 16:12:14 -165.195299 10.878729 BFGS: 264 16:12:14 -166.156362 10.935587 BFGS: 265 16:12:14 -167.128939 11.066514 BFGS: 266 16:12:14 -168.117697 11.205735 BFGS: 267 16:12:15 -169.127391 11.349307 BFGS: 268 16:12:15 -170.163007 11.500005 BFGS: 269 16:12:15 -171.226561 11.662568 BFGS: 270 16:12:15 -172.323311 11.843115 BFGS: 271 16:12:16 -173.436069 12.041827 BFGS: 272 16:12:16 -174.518272 12.226455 BFGS: 273 16:12:16 -175.584493 12.407485 BFGS: 274 16:12:17 -176.649126 12.589138 BFGS: 275 16:12:17 -177.714303 12.769733 BFGS: 276 16:12:17 -178.779963 12.960722 BFGS: 277 16:12:17 -179.846815 13.144815 BFGS: 278 16:12:18 -180.917115 13.334589 BFGS: 279 16:12:18 -181.992148 13.519895 BFGS: 280 16:12:18 -183.076647 13.703577 BFGS: 281 16:12:19 -184.174509 13.890708 BFGS: 282 16:12:19 -185.289150 14.083414 BFGS: 283 16:12:19 -186.425395 14.286175 BFGS: 284 16:12:19 -187.587235 14.488988 BFGS: 285 16:12:20 -188.777190 14.695813 BFGS: 286 16:12:20 -190.001899 14.931455 BFGS: 287 16:12:20 -191.260268 15.151155 BFGS: 288 16:12:21 -192.559896 15.378097 BFGS: 289 16:12:21 -193.901384 15.606775 BFGS: 290 16:12:21 -195.287626 15.840988 BFGS: 291 16:12:22 -196.718692 16.083087 BFGS: 292 16:12:22 -198.194465 16.320337 BFGS: 293 16:12:22 -199.713178 16.568658 BFGS: 294 16:12:23 -201.274715 16.809363 BFGS: 295 16:12:23 -202.877176 17.042222 BFGS: 296 16:12:23 -204.516523 17.269559 BFGS: 297 16:12:23 -206.190984 17.489687 BFGS: 298 16:12:24 -207.893906 17.699164 BFGS: 299 16:12:24 -209.621372 17.892218 BFGS: 300 16:12:25 -211.369911 18.064918 BFGS: 301 16:12:25 -213.130887 18.231851 BFGS: 302 16:12:25 -214.901842 18.366363 BFGS: 303 16:12:26 -216.666198 18.469473 BFGS: 304 16:12:26 -218.422199 18.548405 BFGS: 305 16:12:26 -220.152864 18.620947 BFGS: 306 16:12:27 -221.851776 18.668891 BFGS: 307 16:12:27 -223.563662 18.700643 BFGS: 308 16:12:27 -225.260245 18.707710 BFGS: 309 16:12:27 -226.952251 18.681837 BFGS: 310 16:12:28 -228.633903 18.636292 BFGS: 311 16:12:28 -230.308453 18.574225 BFGS: 312 16:12:28 -231.971169 18.501075 BFGS: 313 16:12:28 -233.624045 18.421578 BFGS: 314 16:12:28 -235.263543 18.330388 BFGS: 315 16:12:28 -236.890560 18.236028 BFGS: 316 16:12:28 -238.504014 18.126668 BFGS: 317 16:12:28 -240.104596 18.025093 BFGS: 318 16:12:28 -241.686393 17.909724 BFGS: 319 16:12:28 -243.250001 17.774162 BFGS: 320 16:12:28 -244.791031 17.621263 BFGS: 321 16:12:29 -246.311740 17.450331 BFGS: 322 16:12:29 -247.803490 17.255675 BFGS: 323 16:12:29 -249.271134 17.033153 BFGS: 324 16:12:29 -250.701209 16.762144 BFGS: 325 16:12:29 -252.109506 16.465610 BFGS: 326 16:12:29 -253.466016 16.112360 BFGS: 327 16:12:30 -254.814794 15.756515 BFGS: 328 16:12:30 -256.079471 15.271721 BFGS: 329 16:12:30 -257.370900 14.815852 BFGS: 330 16:12:30 -258.539659 14.220622 BFGS: 331 16:12:30 -259.660903 13.680645 BFGS: 332 16:12:30 -260.675568 13.053003 BFGS: 333 16:12:30 -261.634703 12.438818 BFGS: 334 16:12:30 -262.520550 11.900962 BFGS: 335 16:12:30 -263.354921 11.755428 BFGS: 336 16:12:31 -264.133648 11.682194 BFGS: 337 16:12:31 -264.866271 11.523524 BFGS: 338 16:12:31 -265.549982 11.387123 BFGS: 339 16:12:31 -266.187983 11.193072 BFGS: 340 16:12:31 -266.777951 10.998368 BFGS: 341 16:12:31 -267.319902 10.748470 BFGS: 342 16:12:31 -267.812160 10.483827 BFGS: 343 16:12:32 -268.253994 10.163831 BFGS: 344 16:12:32 -268.645353 9.816185 BFGS: 345 16:12:32 -268.989224 9.412366 BFGS: 346 16:12:32 -269.292951 9.330410 BFGS: 347 16:12:32 -269.575025 9.204429 BFGS: 348 16:12:32 -269.862500 8.967167 BFGS: 349 16:12:32 -270.161189 8.654738 BFGS: 350 16:12:33 -270.496196 8.230071 BFGS: 351 16:12:33 -270.867746 7.728933 BFGS: 352 16:12:33 -271.268520 7.149515 BFGS: 353 16:12:33 -271.691664 6.511419 BFGS: 354 16:12:33 -272.131934 5.806523 BFGS: 355 16:12:33 -272.586299 6.176490 BFGS: 356 16:12:34 -273.050385 6.592927 BFGS: 357 16:12:34 -273.525874 6.898088 BFGS: 358 16:12:34 -274.011675 7.081554 BFGS: 359 16:12:34 -274.505588 7.108854 BFGS: 360 16:12:34 -274.988505 6.919213 BFGS: 361 16:12:34 -275.407090 6.462462 BFGS: 362 16:12:34 -275.771572 5.740099 BFGS: 363 16:12:35 -276.094903 4.783947 BFGS: 364 16:12:35 -276.379719 3.664275 BFGS: 365 16:12:35 -276.620271 4.089999 BFGS: 366 16:12:35 -276.813875 4.604529 BFGS: 367 16:12:35 -276.950281 4.976658 BFGS: 368 16:12:35 -277.084115 5.291900 BFGS: 369 16:12:35 -277.266038 5.686482 BFGS: 370 16:12:35 -277.464499 5.915950 BFGS: 371 16:12:36 -277.716256 5.875357 BFGS: 372 16:12:36 -278.002296 5.402395 BFGS: 373 16:12:36 -278.282493 4.708310 BFGS: 374 16:12:36 -278.507852 4.083553 BFGS: 375 16:12:36 -278.562970 4.073054 BFGS: 376 16:12:36 -278.579137 4.163497 BFGS: 377 16:12:36 -278.595775 4.385511 BFGS: 378 16:12:36 -278.606379 4.325668 BFGS: 379 16:12:36 -278.614673 4.364003 BFGS: 380 16:12:36 -278.623518 4.172157 BFGS: 381 16:12:36 -278.638144 3.811035 BFGS: 382 16:12:37 -278.655963 3.373542 BFGS: 383 16:12:37 -278.681770 3.099608 BFGS: 384 16:12:37 -278.719078 2.801850 BFGS: 385 16:12:37 -278.780821 2.494336 BFGS: 386 16:12:37 -278.881857 2.374888 BFGS: 387 16:12:37 -278.987706 2.662629 BFGS: 388 16:12:37 -279.101497 3.015967 BFGS: 389 16:12:37 -279.223771 3.403769 BFGS: 390 16:12:37 -279.329999 3.742265 BFGS: 391 16:12:37 -279.413003 4.011718 BFGS: 392 16:12:37 -279.475640 4.203354 BFGS: 393 16:12:37 -279.518852 4.329311 BFGS: 394 16:12:38 -279.542531 4.437832 BFGS: 395 16:12:38 -279.549681 4.525696 BFGS: 396 16:12:38 -279.559046 4.560223 BFGS: 397 16:12:38 -279.577219 4.571853 BFGS: 398 16:12:38 -279.614116 4.490902 BFGS: 399 16:12:38 -279.699441 4.365971 BFGS: 400 16:12:38 -279.905079 4.039577 BFGS: 401 16:12:38 -280.145368 3.808407 BFGS: 402 16:12:38 -280.413479 3.574213 BFGS: 403 16:12:38 -280.703483 3.334776 BFGS: 404 16:12:39 -281.016467 3.042253 BFGS: 405 16:12:39 -281.352686 2.763241 BFGS: 406 16:12:39 -281.692370 2.772651 BFGS: 407 16:12:39 -282.032774 2.718375 BFGS: 408 16:12:39 -282.332286 2.603270 BFGS: 409 16:12:39 -282.500183 2.745553 BFGS: 410 16:12:39 -282.531197 2.828114 BFGS: 411 16:12:39 -282.535774 2.911643 BFGS: 412 16:12:39 -282.548094 2.873941 BFGS: 413 16:12:40 -282.553740 2.868922 BFGS: 414 16:12:40 -282.556983 2.851867 BFGS: 415 16:12:40 -282.558369 2.846050 BFGS: 416 16:12:40 -282.559073 2.833806 BFGS: 417 16:12:40 -282.559365 2.824449 BFGS: 418 16:12:40 -282.559526 2.814638 BFGS: 419 16:12:41 -282.559563 2.810896 BFGS: 420 16:12:41 -282.559637 2.805689 BFGS: 421 16:12:41 -282.559680 2.802124 BFGS: 422 16:12:41 -282.559834 2.799295 BFGS: 423 16:12:41 -282.560147 2.796683 BFGS: 424 16:12:41 -282.560972 2.799349 BFGS: 425 16:12:41 -282.562977 2.812906 BFGS: 426 16:12:41 -282.568096 2.857343 BFGS: 427 16:12:41 -282.581036 2.973335 BFGS: 428 16:12:41 -282.613807 3.242788 BFGS: 429 16:12:41 -282.695046 3.779801 BFGS: 430 16:12:42 -282.884389 4.616366 BFGS: 431 16:12:42 -283.246281 5.425952 BFGS: 432 16:12:42 -283.672678 5.602893 BFGS: 433 16:12:42 -284.158053 5.030490 BFGS: 434 16:12:43 -284.545790 3.956448 BFGS: 435 16:12:43 -284.783134 2.783536 BFGS: 436 16:12:43 -284.928421 1.588451 BFGS: 437 16:12:43 -284.998824 0.386731 BFGS: 438 16:12:44 -285.006164 0.100787 BFGS: 439 16:12:44 -285.006678 0.083322 BFGS: 440 16:12:44 -285.006839 0.024447 BFGS: 441 16:12:44 -285.006881 0.006297 BFGS: 442 16:12:44 -285.006883 0.003271 BFGS: 443 16:12:44 -285.006884 0.001019 BFGS: 444 16:12:45 -285.006884 0.000347 BFGS: 445 16:12:45 -285.006884 0.000114 BFGS: 446 16:12:45 -285.006884 0.000031 BFGS: 447 16:12:45 -285.006884 0.000008 BFGS: 448 16:12:45 -285.006884 0.000001 BFGS: 449 16:12:46 -285.006884 0.000000 BFGS: 450 16:12:46 -285.006884 0.000000 BFGS: 451 16:12:46 -285.006884 0.000000 BFGS: 452 16:12:46 -285.006884 0.000000 Minimization converged after 452 steps. Maximum force component: 2.0362792032055507e-08 eV/Angstrom Maximum stress component: 7.992948002673888e-10 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 9.16949167e-01 9.34737635e-01] [1.91978894e-32 8.30508332e-02 4.34737635e-01] [5.00000000e-01 4.16949167e-01 9.34737635e-01] [5.00000000e-01 5.83050833e-01 4.34737635e-01] [1.13023789e-35 2.01289208e-03 6.86036099e-01] [2.57797668e-34 9.97987108e-01 1.86036099e-01] [5.00000000e-01 5.02012892e-01 6.86036099e-01] [5.00000000e-01 4.97987108e-01 1.86036099e-01] [6.76056189e-36 5.82729317e-01 6.09278420e-01] [0.00000000e+00 4.17270683e-01 1.09278420e-01] [5.00000000e-01 8.27293171e-02 6.09278420e-01] [5.00000000e-01 9.17270683e-01 1.09278420e-01] [0.00000000e+00 4.22057911e-01 7.60006903e-01] [0.00000000e+00 5.77942089e-01 2.60006903e-01] [5.00000000e-01 9.22057911e-01 7.60006903e-01] [5.00000000e-01 7.79420889e-02 2.60006903e-01] [2.64177996e-01 7.88735477e-01 6.59970471e-01] [7.35822004e-01 2.11264523e-01 1.59970471e-01] [2.64177996e-01 2.11264523e-01 1.59970471e-01] [7.35822004e-01 7.88735477e-01 6.59970471e-01] [7.64177996e-01 2.88735477e-01 6.59970471e-01] [2.35822004e-01 7.11264523e-01 1.59970471e-01] [7.64177996e-01 7.11264523e-01 1.59970471e-01] [2.35822004e-01 2.88735477e-01 6.59970471e-01]] cellpar = Cell([3.6292648211749503, 2.4058321576110973, 6.589681565411571]) forces = [[ 0.00000000e+00 5.07683638e-09 9.81437174e-09] [ 0.00000000e+00 -5.07683638e-09 9.81437174e-09] [ 0.00000000e+00 5.07683638e-09 9.81437174e-09] [ 0.00000000e+00 -5.07683638e-09 9.81437174e-09] [ 0.00000000e+00 -2.03627920e-08 -4.31893003e-09] [ 0.00000000e+00 2.03627920e-08 -4.31893003e-09] [ 0.00000000e+00 -2.03627920e-08 -4.31893003e-09] [ 0.00000000e+00 2.03627920e-08 -4.31893003e-09] [ 0.00000000e+00 2.89550816e-09 4.12522488e-09] [ 0.00000000e+00 -2.89550816e-09 4.12522488e-09] [ 0.00000000e+00 2.89550816e-09 4.12522488e-09] [ 0.00000000e+00 -2.89550816e-09 4.12522488e-09] [ 0.00000000e+00 3.52884351e-09 -8.92650544e-09] [ 0.00000000e+00 -3.52884351e-09 -8.92650544e-09] [ 0.00000000e+00 3.52884351e-09 -8.92650544e-09] [ 0.00000000e+00 -3.52884351e-09 -8.92650544e-09] [ 6.88264189e-09 4.13965100e-09 -3.47083618e-10] [-6.88264189e-09 -4.13965100e-09 -3.47083618e-10] [ 6.88264189e-09 -4.13965100e-09 -3.47083618e-10] [-6.88264189e-09 4.13965100e-09 -3.47083618e-10] [ 6.88264189e-09 4.13965100e-09 -3.47083618e-10] [-6.88264189e-09 -4.13965100e-09 -3.47083618e-10] [ 6.88264189e-09 -4.13965100e-09 -3.47083618e-10] [-6.88264189e-09 4.13965100e-09 -3.47083618e-10]] stress = [ 2.68633743e-10 -7.99294800e-10 5.74985757e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -11.875286819219157 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0