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 12:52:52 -38.616677 1.909452 BFGS: 1 12:52:53 -39.224559 1.246271 BFGS: 2 12:52:53 -39.530944 1.024915 BFGS: 3 12:52:54 -39.603956 0.537170 BFGS: 4 12:52:54 -39.625425 0.469811 BFGS: 5 12:52:54 -39.703611 0.810700 BFGS: 6 12:52:55 -39.801775 1.379799 BFGS: 7 12:52:55 -39.908403 1.829615 BFGS: 8 12:52:55 -39.996088 2.404207 BFGS: 9 12:52:55 -40.345103 0.868622 BFGS: 10 12:52:56 -40.579417 0.670229 BFGS: 11 12:52:56 -40.799514 0.795348 BFGS: 12 12:52:56 -41.018400 0.921132 BFGS: 13 12:52:57 -41.236926 1.052277 BFGS: 14 12:52:57 -41.455959 1.185851 BFGS: 15 12:52:57 -41.675874 1.368265 BFGS: 16 12:52:58 -41.877200 1.461772 BFGS: 17 12:52:58 -42.118079 1.579798 BFGS: 18 12:52:58 -42.379869 1.695928 BFGS: 19 12:52:59 -42.670480 1.807534 BFGS: 20 12:52:59 -42.998370 1.913954 BFGS: 21 12:52:59 -43.373240 2.018427 BFGS: 22 12:53:00 -43.807721 2.122649 BFGS: 23 12:53:00 -44.317692 2.228510 BFGS: 24 12:53:00 -44.923914 2.337634 BFGS: 25 12:53:01 -45.654793 2.450321 BFGS: 26 12:53:01 -46.552193 2.569360 BFGS: 27 12:53:01 -47.680922 2.693397 BFGS: 28 12:53:01 -49.156854 2.900994 BFGS: 29 12:53:02 -51.199813 3.713510 BFGS: 30 12:53:02 -53.449708 4.005115 BFGS: 31 12:53:02 -55.291805 2.395753 BFGS: 32 12:53:03 -56.061367 6.341498 BFGS: 33 12:53:03 -57.332499 5.453744 BFGS: 34 12:53:03 -58.537436 5.900635 BFGS: 35 12:53:04 -59.747448 8.756020 BFGS: 36 12:53:04 -60.932924 11.870135 BFGS: 37 12:53:04 -62.099163 14.715997 BFGS: 38 12:53:05 -63.346795 15.885475 BFGS: 39 12:53:05 -65.014950 13.405640 BFGS: 40 12:53:05 -66.411822 11.946487 BFGS: 41 12:53:06 -67.889369 10.574041 BFGS: 42 12:53:06 -69.681912 9.054365 BFGS: 43 12:53:06 -71.325049 7.946352 BFGS: 44 12:53:07 -72.480028 7.051346 BFGS: 45 12:53:07 -73.065281 6.311602 BFGS: 46 12:53:07 -73.618614 5.280198 BFGS: 47 12:53:08 -73.978415 4.589792 BFGS: 48 12:53:08 -74.244180 4.642764 BFGS: 49 12:53:08 -74.660962 4.203654 BFGS: 50 12:53:09 -74.995665 4.115472 BFGS: 51 12:53:09 -75.399527 3.468597 BFGS: 52 12:53:09 -75.858797 2.632035 BFGS: 53 12:53:09 -76.159122 1.913780 BFGS: 54 12:53:10 -76.333454 1.452207 BFGS: 55 12:53:10 -76.422417 1.550029 BFGS: 56 12:53:10 -76.500617 1.657837 BFGS: 57 12:53:11 -76.583172 1.739566 BFGS: 58 12:53:11 -76.674338 1.823790 BFGS: 59 12:53:11 -76.771554 1.904140 BFGS: 60 12:53:12 -76.873398 1.985386 BFGS: 61 12:53:12 -76.977749 2.069333 BFGS: 62 12:53:12 -77.079039 2.175213 BFGS: 63 12:53:12 -77.168646 2.293683 BFGS: 64 12:53:13 -77.400367 2.192684 BFGS: 65 12:53:13 -77.556827 2.230466 BFGS: 66 12:53:13 -77.700286 2.276328 BFGS: 67 12:53:14 -78.000326 2.252547 BFGS: 68 12:53:14 -78.308498 2.229657 BFGS: 69 12:53:14 -78.886790 2.305244 BFGS: 70 12:53:15 -79.562915 2.382310 BFGS: 71 12:53:15 -80.627999 2.800359 BFGS: 72 12:53:15 -81.197949 3.394091 BFGS: 73 12:53:16 -82.386291 2.929508 BFGS: 74 12:53:16 -83.073550 2.817805 BFGS: 75 12:53:16 -83.415738 2.523098 BFGS: 76 12:53:17 -83.594274 2.318673 BFGS: 77 12:53:17 -83.784379 2.330637 BFGS: 78 12:53:17 -83.983065 2.416982 BFGS: 79 12:53:18 -84.193156 2.492185 BFGS: 80 12:53:18 -84.405922 2.535991 BFGS: 81 12:53:18 -84.621776 2.567843 BFGS: 82 12:53:19 -84.838575 2.581080 BFGS: 83 12:53:19 -85.055619 2.579510 BFGS: 84 12:53:19 -85.271842 2.563869 BFGS: 85 12:53:20 -85.486607 2.534885 BFGS: 86 12:53:20 -85.699100 2.492544 BFGS: 87 12:53:20 -85.908957 2.440539 BFGS: 88 12:53:21 -86.115286 2.379506 BFGS: 89 12:53:21 -86.318085 2.310019 BFGS: 90 12:53:22 -86.516896 2.234933 BFGS: 91 12:53:22 -86.711733 2.204877 BFGS: 92 12:53:22 -86.902284 2.203189 BFGS: 93 12:53:23 -87.088980 2.198461 BFGS: 94 12:53:23 -87.271940 2.191393 BFGS: 95 12:53:24 -87.451493 2.182360 BFGS: 96 12:53:24 -87.627955 2.171918 BFGS: 97 12:53:24 -87.801922 2.160422 BFGS: 98 12:53:25 -87.973384 2.148595 BFGS: 99 12:53:25 -88.143200 2.136304 BFGS: 100 12:53:25 -88.311281 2.139152 BFGS: 101 12:53:26 -88.477996 2.301413 BFGS: 102 12:53:26 -88.643646 2.467132 BFGS: 103 12:53:27 -88.808395 2.635932 BFGS: 104 12:53:27 -88.972514 2.807941 BFGS: 105 12:53:27 -89.136072 2.983118 BFGS: 106 12:53:28 -89.299153 3.160740 BFGS: 107 12:53:28 -89.461840 3.343193 BFGS: 108 12:53:28 -89.624228 3.529541 BFGS: 109 12:53:29 -89.786278 3.720073 BFGS: 110 12:53:29 -89.947988 3.914855 BFGS: 111 12:53:30 -90.109465 4.116887 BFGS: 112 12:53:30 -90.271641 4.319386 BFGS: 113 12:53:30 -90.433538 4.526089 BFGS: 114 12:53:31 -90.595465 4.736251 BFGS: 115 12:53:31 -90.757319 4.951451 BFGS: 116 12:53:32 -90.919369 5.173191 BFGS: 117 12:53:32 -91.082396 5.397533 BFGS: 118 12:53:32 -91.245585 5.626828 BFGS: 119 12:53:33 -91.408932 5.856254 BFGS: 120 12:53:33 -91.571880 6.089398 BFGS: 121 12:53:33 -91.734652 6.325327 BFGS: 122 12:53:34 -91.897462 6.563646 BFGS: 123 12:53:34 -92.060270 6.803707 BFGS: 124 12:53:34 -92.222189 7.045227 BFGS: 125 12:53:35 -92.383297 7.287119 BFGS: 126 12:53:35 -92.543474 7.528947 BFGS: 127 12:53:36 -92.703221 7.769059 BFGS: 128 12:53:36 -92.862109 8.005594 BFGS: 129 12:53:36 -93.020346 8.237521 BFGS: 130 12:53:37 -93.178808 8.462870 BFGS: 131 12:53:37 -93.337770 8.679252 BFGS: 132 12:53:38 -93.497214 8.884291 BFGS: 133 12:53:38 -93.657038 9.077141 BFGS: 134 12:53:38 -93.817855 9.254886 BFGS: 135 12:53:39 -93.979925 9.415938 BFGS: 136 12:53:39 -94.143768 9.557914 BFGS: 137 12:53:39 -94.309906 9.679412 BFGS: 138 12:53:40 -94.479256 9.779322 BFGS: 139 12:53:40 -94.651956 9.857043 BFGS: 140 12:53:41 -94.828821 9.912226 BFGS: 141 12:53:41 -95.010841 9.945156 BFGS: 142 12:53:41 -95.197471 9.956884 BFGS: 143 12:53:42 -95.389466 9.949033 BFGS: 144 12:53:42 -95.586657 9.968104 BFGS: 145 12:53:43 -95.789248 9.975162 BFGS: 146 12:53:43 -95.997339 9.968570 BFGS: 147 12:53:44 -96.210955 9.949746 BFGS: 148 12:53:44 -96.430058 9.920067 BFGS: 149 12:53:44 -96.654593 9.880842 BFGS: 150 12:53:45 -96.884549 9.833360 BFGS: 151 12:53:45 -97.120135 9.780378 BFGS: 152 12:53:46 -97.360732 9.719837 BFGS: 153 12:53:46 -97.606309 9.655650 BFGS: 154 12:53:47 -97.856642 9.587745 BFGS: 155 12:53:47 -98.111779 9.514982 BFGS: 156 12:53:47 -98.371199 9.437511 BFGS: 157 12:53:48 -98.634763 9.358875 BFGS: 158 12:53:48 -98.902301 9.278469 BFGS: 159 12:53:49 -99.173959 9.193937 BFGS: 160 12:53:49 -99.449285 9.111600 BFGS: 161 12:53:50 -99.728173 9.028577 BFGS: 162 12:53:50 -100.010704 8.945103 BFGS: 163 12:53:51 -100.296872 8.861743 BFGS: 164 12:53:52 -100.586707 8.778727 BFGS: 165 12:53:52 -100.880267 8.696277 BFGS: 166 12:53:53 -101.177778 8.614578 BFGS: 167 12:53:53 -101.479404 8.534023 BFGS: 168 12:53:54 -101.785109 8.454286 BFGS: 169 12:53:54 -102.095234 8.375620 BFGS: 170 12:53:55 -102.410072 8.300299 BFGS: 171 12:53:55 -102.729790 8.224483 BFGS: 172 12:53:56 -103.054178 8.148917 BFGS: 173 12:53:56 -103.383817 8.073254 BFGS: 174 12:53:57 -103.718805 8.002748 BFGS: 175 12:53:57 -104.059109 7.931058 BFGS: 176 12:53:58 -104.404847 7.859839 BFGS: 177 12:53:58 -104.756189 7.789091 BFGS: 178 12:53:59 -105.113298 7.718768 BFGS: 179 12:53:59 -105.476390 7.648679 BFGS: 180 12:53:59 -105.845944 7.579267 BFGS: 181 12:54:00 -106.221934 7.508658 BFGS: 182 12:54:00 -106.604328 7.439875 BFGS: 183 12:54:01 -106.993331 7.370695 BFGS: 184 12:54:01 -107.389252 7.301419 BFGS: 185 12:54:02 -107.792036 7.231677 BFGS: 186 12:54:02 -108.202117 7.160062 BFGS: 187 12:54:03 -108.620045 7.091492 BFGS: 188 12:54:03 -109.045746 7.021796 BFGS: 189 12:54:04 -109.479567 6.952531 BFGS: 190 12:54:04 -109.921566 6.882290 BFGS: 191 12:54:04 -110.372265 6.814643 BFGS: 192 12:54:05 -110.832713 6.740464 BFGS: 193 12:54:05 -111.301965 6.669061 BFGS: 194 12:54:06 -111.780641 6.596149 BFGS: 195 12:54:07 -112.268500 6.524138 BFGS: 196 12:54:07 -112.766666 6.448571 BFGS: 197 12:54:08 -113.275682 6.374421 BFGS: 198 12:54:08 -113.795713 6.297011 BFGS: 199 12:54:09 -114.328863 6.228131 BFGS: 200 12:54:09 -114.873282 6.153066 BFGS: 201 12:54:10 -115.429772 6.077129 BFGS: 202 12:54:10 -115.999376 6.000013 BFGS: 203 12:54:11 -116.581857 5.919888 BFGS: 204 12:54:11 -117.171566 5.922565 BFGS: 205 12:54:12 -117.767386 5.986297 BFGS: 206 12:54:13 -118.369506 6.052395 BFGS: 207 12:54:13 -118.978206 6.120269 BFGS: 208 12:54:14 -119.593626 6.187493 BFGS: 209 12:54:14 -120.216241 6.255645 BFGS: 210 12:54:15 -120.845881 6.325728 BFGS: 211 12:54:16 -121.482420 6.392035 BFGS: 212 12:54:16 -122.125762 6.460435 BFGS: 213 12:54:17 -122.776605 6.537269 BFGS: 214 12:54:17 -123.435445 6.604477 BFGS: 215 12:54:18 -124.101101 6.717231 BFGS: 216 12:54:19 -124.773829 6.837376 BFGS: 217 12:54:19 -125.454225 6.960844 BFGS: 218 12:54:20 -126.141889 7.084509 BFGS: 219 12:54:20 -126.837051 7.210001 BFGS: 220 12:54:21 -127.539829 7.336860 BFGS: 221 12:54:21 -128.250908 7.470127 BFGS: 222 12:54:22 -128.969423 7.600188 BFGS: 223 12:54:23 -129.695767 7.731732 BFGS: 224 12:54:23 -130.430060 7.864529 BFGS: 225 12:54:24 -131.172632 8.002409 BFGS: 226 12:54:24 -131.923175 8.137511 BFGS: 227 12:54:25 -132.682189 8.280337 BFGS: 228 12:54:25 -133.449758 8.423023 BFGS: 229 12:54:26 -134.225377 8.561330 BFGS: 230 12:54:27 -135.010323 8.700890 BFGS: 231 12:54:27 -135.804245 8.842632 BFGS: 232 12:54:28 -136.606923 8.983804 BFGS: 233 12:54:29 -137.418851 9.123105 BFGS: 234 12:54:29 -138.240170 9.264608 BFGS: 235 12:54:30 -139.069887 9.405086 BFGS: 236 12:54:30 -139.909372 9.542591 BFGS: 237 12:54:31 -140.757788 9.680684 BFGS: 238 12:54:31 -141.615686 9.815984 BFGS: 239 12:54:32 -142.482214 9.956403 BFGS: 240 12:54:33 -143.358804 10.096192 BFGS: 241 12:54:33 -144.243438 10.226179 BFGS: 242 12:54:34 -145.136402 10.354406 BFGS: 243 12:54:35 -146.037988 10.477376 BFGS: 244 12:54:35 -146.947782 10.599630 BFGS: 245 12:54:36 -147.866517 10.713361 BFGS: 246 12:54:37 -148.793693 10.820478 BFGS: 247 12:54:37 -149.728789 10.921793 BFGS: 248 12:54:38 -150.671704 11.014539 BFGS: 249 12:54:39 -151.622513 11.101558 BFGS: 250 12:54:39 -152.581351 11.180308 BFGS: 251 12:54:40 -153.548258 11.246945 BFGS: 252 12:54:41 -154.523325 11.302331 BFGS: 253 12:54:41 -155.507081 11.345936 BFGS: 254 12:54:42 -156.500750 11.369848 BFGS: 255 12:54:42 -157.507741 11.394801 BFGS: 256 12:54:43 -158.513075 11.403283 BFGS: 257 12:54:44 -159.506278 11.397445 BFGS: 258 12:54:44 -160.448648 11.379528 BFGS: 259 12:54:45 -161.415306 11.362805 BFGS: 260 12:54:46 -162.377581 11.290568 BFGS: 261 12:54:47 -163.345622 11.186540 BFGS: 262 12:54:47 -164.321777 11.052659 BFGS: 263 12:54:48 -165.309692 10.896128 BFGS: 264 12:54:49 -166.311422 10.865097 BFGS: 265 12:54:49 -167.329997 10.980281 BFGS: 266 12:54:50 -168.369444 11.107378 BFGS: 267 12:54:51 -169.434018 11.237442 BFGS: 268 12:54:51 -170.526785 11.373604 BFGS: 269 12:54:52 -171.634185 11.514608 BFGS: 270 12:54:53 -172.707742 11.665149 BFGS: 271 12:54:53 -173.750689 11.826075 BFGS: 272 12:54:54 -174.770726 11.969416 BFGS: 273 12:54:55 -175.777704 12.115767 BFGS: 274 12:54:56 -176.777172 12.260514 BFGS: 275 12:54:56 -177.777734 12.408960 BFGS: 276 12:54:57 -178.781738 12.559414 BFGS: 277 12:54:58 -179.791076 12.708009 BFGS: 278 12:54:59 -180.803507 12.854851 BFGS: 279 12:54:59 -181.822234 12.992725 BFGS: 280 12:55:00 -182.848322 13.136722 BFGS: 281 12:55:01 -183.882966 13.277757 BFGS: 282 12:55:01 -184.929125 13.430078 BFGS: 283 12:55:02 -185.988082 13.582406 BFGS: 284 12:55:03 -187.062499 13.732341 BFGS: 285 12:55:04 -188.156025 13.887359 BFGS: 286 12:55:04 -189.272836 14.057288 BFGS: 287 12:55:05 -190.418210 14.239377 BFGS: 288 12:55:06 -191.593743 14.419819 BFGS: 289 12:55:07 -192.807857 14.606017 BFGS: 290 12:55:07 -194.042834 14.801152 BFGS: 291 12:55:08 -195.299927 15.005341 BFGS: 292 12:55:09 -196.587424 15.212378 BFGS: 293 12:55:10 -197.913694 15.435190 BFGS: 294 12:55:10 -199.288311 15.667941 BFGS: 295 12:55:11 -200.720652 15.900734 BFGS: 296 12:55:12 -202.216830 16.138085 BFGS: 297 12:55:13 -203.786094 16.383300 BFGS: 298 12:55:13 -205.436379 16.629350 BFGS: 299 12:55:14 -207.174618 16.870581 BFGS: 300 12:55:15 -209.006091 17.109443 BFGS: 301 12:55:16 -210.937405 17.353584 BFGS: 302 12:55:17 -212.971510 17.577915 BFGS: 303 12:55:17 -215.090633 17.782639 BFGS: 304 12:55:18 -217.246870 17.965168 BFGS: 305 12:55:19 -219.425216 18.127309 BFGS: 306 12:55:20 -221.604392 18.253201 BFGS: 307 12:55:21 -223.769826 18.357882 BFGS: 308 12:55:22 -225.900676 18.437437 BFGS: 309 12:55:22 -227.976868 18.511677 BFGS: 310 12:55:23 -229.984860 18.577145 BFGS: 311 12:55:24 -231.880914 18.671693 BFGS: 312 12:55:25 -233.700782 18.779465 BFGS: 313 12:55:26 -235.532243 18.809695 BFGS: 314 12:55:27 -237.512022 18.713434 BFGS: 315 12:55:28 -239.624476 18.400249 BFGS: 316 12:55:29 -241.592906 18.175331 BFGS: 317 12:55:29 -243.668857 17.778584 BFGS: 318 12:55:30 -245.603878 17.386440 BFGS: 319 12:55:31 -247.547824 16.907811 BFGS: 320 12:55:32 -249.405432 16.361435 BFGS: 321 12:55:32 -251.207876 15.779628 BFGS: 322 12:55:33 -252.929377 15.134941 BFGS: 323 12:55:34 -254.591385 14.449107 BFGS: 324 12:55:35 -256.179097 13.700858 BFGS: 325 12:55:36 -257.710217 12.936100 BFGS: 326 12:55:36 -259.063632 12.173272 BFGS: 327 12:55:37 -260.258576 11.799402 BFGS: 328 12:55:38 -261.325188 11.685076 BFGS: 329 12:55:39 -262.293425 11.822092 BFGS: 330 12:55:40 -263.175848 11.648004 BFGS: 331 12:55:40 -263.989063 11.756868 BFGS: 332 12:55:41 -264.737225 11.535803 BFGS: 333 12:55:42 -265.430437 11.598595 BFGS: 334 12:55:43 -266.068320 11.356389 BFGS: 335 12:55:44 -266.657557 11.354215 BFGS: 336 12:55:45 -267.196532 11.098926 BFGS: 337 12:55:46 -267.689472 11.016282 BFGS: 338 12:55:46 -268.134538 10.745731 BFGS: 339 12:55:47 -268.535433 10.579552 BFGS: 340 12:55:48 -268.891853 10.275958 BFGS: 341 12:55:49 -269.207354 10.023978 BFGS: 342 12:55:50 -269.483887 9.668415 BFGS: 343 12:55:51 -269.725680 9.332415 BFGS: 344 12:55:51 -269.937051 8.914284 BFGS: 345 12:55:52 -270.123840 8.498718 BFGS: 346 12:55:53 -270.292948 8.024483 BFGS: 347 12:55:54 -270.451409 7.565718 BFGS: 348 12:55:55 -270.610069 7.081508 BFGS: 349 12:55:56 -270.782261 6.635995 BFGS: 350 12:55:57 -270.996383 6.180871 BFGS: 351 12:55:58 -271.313142 5.717788 BFGS: 352 12:55:59 -271.657384 5.374511 BFGS: 353 12:56:00 -272.035793 5.402112 BFGS: 354 12:56:01 -272.447301 5.441932 BFGS: 355 12:56:02 -272.879387 5.273413 BFGS: 356 12:56:02 -273.323439 4.949881 BFGS: 357 12:56:03 -273.768210 4.947721 BFGS: 358 12:56:04 -274.196442 4.917209 BFGS: 359 12:56:05 -274.598117 4.833478 BFGS: 360 12:56:06 -274.964248 4.672564 BFGS: 361 12:56:07 -275.291070 4.428404 BFGS: 362 12:56:08 -275.576487 4.068387 BFGS: 363 12:56:09 -275.814546 3.598198 BFGS: 364 12:56:10 -275.995812 3.858519 BFGS: 365 12:56:11 -276.095525 4.075739 BFGS: 366 12:56:12 -276.155299 4.120721 BFGS: 367 12:56:13 -276.226184 4.221469 BFGS: 368 12:56:14 -276.291474 4.224891 BFGS: 369 12:56:15 -276.366711 4.118850 BFGS: 370 12:56:16 -276.444956 3.839428 BFGS: 371 12:56:17 -276.529589 3.618460 BFGS: 372 12:56:18 -276.594059 3.099966 BFGS: 373 12:56:19 -276.668098 2.881006 BFGS: 374 12:56:20 -276.691490 2.729969 BFGS: 375 12:56:21 -276.706598 2.945227 BFGS: 376 12:56:21 -276.715222 3.036685 BFGS: 377 12:56:22 -276.718316 3.102880 BFGS: 378 12:56:24 -276.720798 3.073575 BFGS: 379 12:56:25 -276.722688 3.055011 BFGS: 380 12:56:26 -276.724348 3.044097 BFGS: 381 12:56:27 -276.726762 3.036695 BFGS: 382 12:56:28 -276.731941 3.027943 BFGS: 383 12:56:29 -276.744703 2.994014 BFGS: 384 12:56:30 -276.774177 2.879494 BFGS: 385 12:56:31 -276.837197 2.567013 BFGS: 386 12:56:32 -276.939727 2.447132 BFGS: 387 12:56:33 -277.034620 2.210618 BFGS: 388 12:56:34 -277.116518 1.643401 BFGS: 389 12:56:35 -277.143633 1.182865 BFGS: 390 12:56:36 -277.149776 1.034049 BFGS: 391 12:56:36 -277.151658 0.998275 BFGS: 392 12:56:37 -277.152219 0.990151 BFGS: 393 12:56:38 -277.152494 0.985106 BFGS: 394 12:56:39 -277.152623 0.975270 BFGS: 395 12:56:40 -277.152681 0.965604 BFGS: 396 12:56:41 -277.152705 0.958868 BFGS: 397 12:56:42 -277.152713 0.948206 BFGS: 398 12:56:43 -277.152738 0.952478 BFGS: 399 12:56:43 -277.152750 0.953429 BFGS: 400 12:56:44 -277.152839 0.959170 BFGS: 401 12:56:45 -277.153021 0.962726 BFGS: 402 12:56:46 -277.153288 0.962857 BFGS: 403 12:56:47 -277.156712 0.960137 BFGS: 404 12:56:48 -277.162922 0.950256 BFGS: 405 12:56:49 -277.181683 0.918386 BFGS: 406 12:56:50 -277.224710 0.985016 BFGS: 407 12:56:50 -277.311716 1.052090 BFGS: 408 12:56:51 -277.436215 1.325165 BFGS: 409 12:56:52 -277.576835 1.178828 BFGS: 410 12:56:53 -277.623917 1.187242 BFGS: 411 12:56:54 -277.646611 1.091954 BFGS: 412 12:56:55 -277.659364 1.169691 BFGS: 413 12:56:56 -277.668525 1.186562 BFGS: 414 12:56:57 -277.674795 1.237254 BFGS: 415 12:56:58 -277.678838 1.238769 BFGS: 416 12:56:58 -277.681825 1.247437 BFGS: 417 12:56:59 -277.684217 1.243948 BFGS: 418 12:57:00 -277.687343 1.212591 BFGS: 419 12:57:01 -277.689467 1.244105 BFGS: 420 12:57:02 -277.690356 1.315525 BFGS: 421 12:57:03 -277.691820 1.314800 BFGS: 422 12:57:04 -277.692219 1.329800 BFGS: 423 12:57:04 -277.694035 1.477207 BFGS: 424 12:57:05 -277.695313 1.545674 BFGS: 425 12:57:06 -277.700692 1.716517 BFGS: 426 12:57:07 -277.710332 1.905108 BFGS: 427 12:57:08 -277.741288 2.395724 BFGS: 428 12:57:09 -277.788025 2.721574 BFGS: 429 12:57:09 -277.844639 3.143808 BFGS: 430 12:57:10 -277.961105 3.548008 BFGS: 431 12:57:11 -278.152692 3.809049 BFGS: 432 12:57:12 -278.435008 3.907534 BFGS: 433 12:57:13 -278.790859 3.856385 BFGS: 434 12:57:14 -279.220947 3.665374 BFGS: 435 12:57:15 -279.625211 3.443329 BFGS: 436 12:57:16 -280.102846 3.098207 BFGS: 437 12:57:16 -280.387382 3.005596 BFGS: 438 12:57:17 -280.769278 2.911536 BFGS: 439 12:57:18 -281.086865 3.053492 BFGS: 440 12:57:19 -281.399580 3.133654 BFGS: 441 12:57:20 -281.713201 3.297892 BFGS: 442 12:57:21 -282.032379 4.280017 BFGS: 443 12:57:22 -282.389092 5.510797 BFGS: 444 12:57:23 -282.758842 6.595085 BFGS: 445 12:57:24 -283.126127 8.062951 BFGS: 446 12:57:25 -283.395520 7.885121 BFGS: 447 12:57:26 -283.700214 8.819293 BFGS: 448 12:57:27 -283.980385 9.107056 BFGS: 449 12:57:27 -284.261726 9.203362 BFGS: 450 12:57:28 -284.551160 8.947954 BFGS: 451 12:57:29 -284.838896 8.266930 BFGS: 452 12:57:30 -285.137342 6.697040 BFGS: 453 12:57:31 -285.406146 5.101551 BFGS: 454 12:57:32 -285.831176 1.760658 BFGS: 455 12:57:33 -286.046667 2.245647 BFGS: 456 12:57:34 -286.156870 2.249796 BFGS: 457 12:57:35 -286.202165 2.255929 BFGS: 458 12:57:36 -286.272838 2.378000 BFGS: 459 12:57:37 -286.322704 2.612975 BFGS: 460 12:57:38 -286.353477 2.860962 BFGS: 461 12:57:38 -286.371202 2.975248 BFGS: 462 12:57:39 -286.383133 2.987637 BFGS: 463 12:57:40 -286.391152 2.947948 BFGS: 464 12:57:41 -286.394674 2.924808 BFGS: 465 12:57:42 -286.396327 2.925848 BFGS: 466 12:57:43 -286.397023 2.941252 BFGS: 467 12:57:44 -286.397295 2.956484 BFGS: 468 12:57:45 -286.397400 2.969547 BFGS: 469 12:57:46 -286.397440 2.977885 BFGS: 470 12:57:47 -286.397455 2.985197 BFGS: 471 12:57:47 -286.397459 2.987280 BFGS: 472 12:57:48 -286.397471 2.993247 BFGS: 473 12:57:49 -286.397483 2.997071 BFGS: 474 12:57:50 -286.397535 3.007034 BFGS: 475 12:57:51 -286.397652 3.020919 BFGS: 476 12:57:52 -286.397976 3.044972 BFGS: 477 12:57:53 -286.398806 3.083307 BFGS: 478 12:57:54 -286.400996 3.146684 BFGS: 479 12:57:55 -286.406717 3.250902 BFGS: 480 12:57:56 -286.421767 3.427045 BFGS: 481 12:57:57 -286.461542 3.723329 BFGS: 482 12:57:58 -286.566221 4.244472 BFGS: 483 12:57:59 -286.709160 4.673611 BFGS: 484 12:58:00 -286.887973 5.025113 BFGS: 485 12:58:00 -287.095305 5.338590 BFGS: 486 12:58:01 -287.325739 5.579747 BFGS: 487 12:58:02 -287.574835 5.787082 BFGS: 488 12:58:03 -287.833983 5.944899 BFGS: 489 12:58:04 -288.099308 6.058403 BFGS: 490 12:58:05 -288.374214 6.116918 BFGS: 491 12:58:06 -288.650027 6.134497 BFGS: 492 12:58:07 -288.923913 6.062569 BFGS: 493 12:58:07 -289.197720 5.929952 BFGS: 494 12:58:08 -289.469741 5.720131 BFGS: 495 12:58:09 -289.741853 5.424753 BFGS: 496 12:58:10 -290.012019 5.058339 BFGS: 497 12:58:11 -290.284776 4.611122 BFGS: 498 12:58:12 -290.556864 4.097248 BFGS: 499 12:58:12 -290.848193 3.509329 BFGS: 500 12:58:13 -291.104733 3.061093 BFGS: 501 12:58:14 -291.402168 2.777659 BFGS: 502 12:58:15 -291.665951 2.457301 BFGS: 503 12:58:16 -291.925513 1.921117 BFGS: 504 12:58:17 -292.123331 1.216832 BFGS: 505 12:58:18 -292.213053 0.486206 BFGS: 506 12:58:19 -292.240393 0.367494 BFGS: 507 12:58:20 -292.265986 0.287911 BFGS: 508 12:58:21 -292.271272 0.166750 BFGS: 509 12:58:21 -292.272589 0.041005 BFGS: 510 12:58:22 -292.272672 0.013411 BFGS: 511 12:58:23 -292.272680 0.003627 BFGS: 512 12:58:24 -292.272681 0.002572 BFGS: 513 12:58:25 -292.272681 0.000636 BFGS: 514 12:58:26 -292.272681 0.000109 BFGS: 515 12:58:27 -292.272681 0.000021 BFGS: 516 12:58:27 -292.272681 0.000006 BFGS: 517 12:58:28 -292.272681 0.000002 BFGS: 518 12:58:29 -292.272681 0.000000 BFGS: 519 12:58:30 -292.272681 0.000000 BFGS: 520 12:58:31 -292.272681 0.000000 BFGS: 521 12:58:32 -292.272681 0.000000 Minimization converged after 521 steps. Maximum force component: 4.635336230520218e-09 eV/Angstrom Maximum stress component: 5.12033504137492e-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 = [[3.08148791e-33 1.56628044e-11 9.16361151e-01] [1.38078044e-32 1.00000000e+00 4.16361151e-01] [5.00000000e-01 5.00000000e-01 9.16361151e-01] [5.00000000e-01 5.00000000e-01 4.16361151e-01] [9.80919730e-35 1.66073111e-01 6.66361151e-01] [0.00000000e+00 8.33926889e-01 1.66361151e-01] [5.00000000e-01 6.66073111e-01 6.66361151e-01] [5.00000000e-01 3.33926889e-01 1.66361151e-01] [0.00000000e+00 5.10565839e-01 5.78410786e-01] [1.18018944e-35 4.89434161e-01 7.84107857e-02] [5.00000000e-01 1.05658386e-02 5.78410786e-01] [5.00000000e-01 9.89434161e-01 7.84107857e-02] [8.39206539e-36 5.10565839e-01 7.54311516e-01] [0.00000000e+00 4.89434161e-01 2.54311516e-01] [5.00000000e-01 1.05658386e-02 7.54311516e-01] [5.00000000e-01 9.89434161e-01 2.54311516e-01] [1.82419296e-01 8.19306224e-01 6.66361151e-01] [8.17580704e-01 1.80693776e-01 1.66361151e-01] [1.82419296e-01 1.80693776e-01 1.66361151e-01] [8.17580704e-01 8.19306224e-01 6.66361151e-01] [6.82419296e-01 3.19306224e-01 6.66361151e-01] [3.17580704e-01 6.80693776e-01 1.66361151e-01] [6.82419296e-01 6.80693776e-01 1.66361151e-01] [3.17580704e-01 3.19306224e-01 6.66361151e-01]] cellpar = Cell([3.1171798725466138, 2.873276311913479, 6.199835549393294]) forces = [[ 0.00000000e+00 -3.42773092e-09 2.46153108e-09] [ 0.00000000e+00 3.42773092e-09 2.46153108e-09] [ 0.00000000e+00 -3.42773092e-09 2.46153108e-09] [ 0.00000000e+00 3.42773092e-09 2.46153108e-09] [ 0.00000000e+00 4.63533623e-09 -2.33656743e-09] [ 0.00000000e+00 -4.63533623e-09 -2.33656743e-09] [ 0.00000000e+00 4.63533623e-09 -2.33656743e-09] [ 0.00000000e+00 -4.63533623e-09 -2.33656743e-09] [ 0.00000000e+00 -4.09832748e-09 3.44681349e-09] [ 0.00000000e+00 4.09832748e-09 3.44681349e-09] [ 0.00000000e+00 -4.09832748e-09 3.44681349e-09] [ 0.00000000e+00 4.09832748e-09 3.44681349e-09] [ 0.00000000e+00 -3.13532014e-09 -3.69701339e-10] [ 0.00000000e+00 3.13532014e-09 -3.69701339e-10] [ 0.00000000e+00 -3.13532014e-09 -3.69701339e-10] [ 0.00000000e+00 3.13532014e-09 -3.69701339e-10] [ 3.12526843e-09 -1.39794008e-09 -1.60103976e-09] [-3.12526843e-09 1.39794008e-09 -1.60103976e-09] [ 3.12526843e-09 1.39794008e-09 -1.60103976e-09] [-3.12526843e-09 -1.39794008e-09 -1.60103976e-09] [ 3.12526843e-09 -1.39794008e-09 -1.60103976e-09] [-3.12526843e-09 1.39794008e-09 -1.60103976e-09] [ 3.12526843e-09 1.39794008e-09 -1.60103976e-09] [-3.12526843e-09 -1.39794008e-09 -1.60103976e-09]] stress = [ 3.92805221e-11 -5.12033504e-10 8.34905815e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -12.178028386685213 =============================================== 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_oC24_63_a_cfg. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.