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 09:25:42 -38.616677 1.9095 BFGS: 1 09:25:43 -39.224559 1.2463 BFGS: 2 09:25:43 -39.530944 1.0249 BFGS: 3 09:25:43 -39.603956 0.5372 BFGS: 4 09:25:43 -39.625425 0.4698 BFGS: 5 09:25:43 -39.703611 0.8107 BFGS: 6 09:25:43 -39.801775 1.3798 BFGS: 7 09:25:43 -39.908403 1.8296 BFGS: 8 09:25:43 -39.996088 2.4042 BFGS: 9 09:25:43 -40.345103 0.8686 BFGS: 10 09:25:43 -40.579417 0.6702 BFGS: 11 09:25:43 -40.799514 0.7953 BFGS: 12 09:25:43 -41.018400 0.9211 BFGS: 13 09:25:43 -41.236926 1.0523 BFGS: 14 09:25:43 -41.455959 1.1859 BFGS: 15 09:25:43 -41.675874 1.3683 BFGS: 16 09:25:43 -41.877200 1.4618 BFGS: 17 09:25:43 -42.118079 1.5798 BFGS: 18 09:25:43 -42.379869 1.6959 BFGS: 19 09:25:43 -42.670480 1.8075 BFGS: 20 09:25:43 -42.998370 1.9140 BFGS: 21 09:25:43 -43.373240 2.0184 BFGS: 22 09:25:43 -43.807721 2.1226 BFGS: 23 09:25:43 -44.317692 2.2285 BFGS: 24 09:25:43 -44.923914 2.3376 BFGS: 25 09:25:43 -45.654793 2.4503 BFGS: 26 09:25:43 -46.552193 2.5694 BFGS: 27 09:25:43 -47.680922 2.6934 BFGS: 28 09:25:43 -49.156854 2.9010 BFGS: 29 09:25:43 -51.199813 3.7135 BFGS: 30 09:25:43 -53.449708 4.0051 BFGS: 31 09:25:43 -55.291805 2.3958 BFGS: 32 09:25:43 -56.061367 6.3415 BFGS: 33 09:25:43 -57.332499 5.4537 BFGS: 34 09:25:43 -58.537436 5.9006 BFGS: 35 09:25:43 -59.747448 8.7560 BFGS: 36 09:25:43 -60.932924 11.8701 BFGS: 37 09:25:43 -62.099163 14.7160 BFGS: 38 09:25:43 -63.346795 15.8855 BFGS: 39 09:25:43 -65.014950 13.4056 BFGS: 40 09:25:44 -66.411822 11.9465 BFGS: 41 09:25:44 -67.889369 10.5740 BFGS: 42 09:25:44 -69.681912 9.0544 BFGS: 43 09:25:44 -71.325049 7.9464 BFGS: 44 09:25:44 -72.480028 7.0513 BFGS: 45 09:25:44 -73.065281 6.3116 BFGS: 46 09:25:44 -73.618614 5.2802 BFGS: 47 09:25:44 -73.978415 4.5898 BFGS: 48 09:25:44 -74.244180 4.6428 BFGS: 49 09:25:44 -74.660962 4.2037 BFGS: 50 09:25:44 -74.995665 4.1155 BFGS: 51 09:25:44 -75.399527 3.4686 BFGS: 52 09:25:45 -75.858797 2.6320 BFGS: 53 09:25:45 -76.159122 1.9138 BFGS: 54 09:25:45 -76.333454 1.4522 BFGS: 55 09:25:45 -76.422417 1.5500 BFGS: 56 09:25:45 -76.500617 1.6578 BFGS: 57 09:25:45 -76.583172 1.7396 BFGS: 58 09:25:45 -76.674338 1.8238 BFGS: 59 09:25:45 -76.771554 1.9041 BFGS: 60 09:25:45 -76.873398 1.9854 BFGS: 61 09:25:45 -76.977749 2.0693 BFGS: 62 09:25:45 -77.079039 2.1752 BFGS: 63 09:25:45 -77.168646 2.2937 BFGS: 64 09:25:45 -77.400367 2.1927 BFGS: 65 09:25:45 -77.556827 2.2305 BFGS: 66 09:25:45 -77.700286 2.2763 BFGS: 67 09:25:45 -78.000326 2.2525 BFGS: 68 09:25:46 -78.308498 2.2297 BFGS: 69 09:25:46 -78.886790 2.3052 BFGS: 70 09:25:46 -79.562915 2.3823 BFGS: 71 09:25:46 -80.627999 2.8004 BFGS: 72 09:25:46 -81.197949 3.3941 BFGS: 73 09:25:46 -82.386291 2.9295 BFGS: 74 09:25:46 -83.073550 2.8178 BFGS: 75 09:25:46 -83.415738 2.5231 BFGS: 76 09:25:46 -83.594274 2.3187 BFGS: 77 09:25:46 -83.784379 2.3306 BFGS: 78 09:25:46 -83.983065 2.4170 BFGS: 79 09:25:46 -84.193156 2.4922 BFGS: 80 09:25:46 -84.405922 2.5360 BFGS: 81 09:25:47 -84.621776 2.5678 BFGS: 82 09:25:47 -84.838575 2.5811 BFGS: 83 09:25:47 -85.055619 2.5795 BFGS: 84 09:25:47 -85.271842 2.5639 BFGS: 85 09:25:47 -85.486607 2.5349 BFGS: 86 09:25:47 -85.699100 2.4925 BFGS: 87 09:25:47 -85.908957 2.4405 BFGS: 88 09:25:47 -86.115286 2.3795 BFGS: 89 09:25:47 -86.318085 2.3100 BFGS: 90 09:25:47 -86.516896 2.2349 BFGS: 91 09:25:47 -86.711733 2.2049 BFGS: 92 09:25:47 -86.902284 2.2032 BFGS: 93 09:25:47 -87.088980 2.1985 BFGS: 94 09:25:47 -87.271940 2.1914 BFGS: 95 09:25:47 -87.451493 2.1824 BFGS: 96 09:25:47 -87.627955 2.1719 BFGS: 97 09:25:47 -87.801922 2.1604 BFGS: 98 09:25:47 -87.973384 2.1486 BFGS: 99 09:25:47 -88.143200 2.1363 BFGS: 100 09:25:47 -88.311281 2.1392 BFGS: 101 09:25:47 -88.477996 2.3014 BFGS: 102 09:25:47 -88.643646 2.4671 BFGS: 103 09:25:47 -88.808395 2.6359 BFGS: 104 09:25:47 -88.972514 2.8079 BFGS: 105 09:25:48 -89.136072 2.9831 BFGS: 106 09:25:48 -89.299153 3.1607 BFGS: 107 09:25:48 -89.461840 3.3432 BFGS: 108 09:25:48 -89.624228 3.5295 BFGS: 109 09:25:48 -89.786278 3.7201 BFGS: 110 09:25:48 -89.947988 3.9149 BFGS: 111 09:25:48 -90.109465 4.1169 BFGS: 112 09:25:48 -90.271641 4.3194 BFGS: 113 09:25:48 -90.433538 4.5261 BFGS: 114 09:25:48 -90.595465 4.7363 BFGS: 115 09:25:48 -90.757319 4.9515 BFGS: 116 09:25:48 -90.919369 5.1732 BFGS: 117 09:25:48 -91.082396 5.3975 BFGS: 118 09:25:48 -91.245585 5.6268 BFGS: 119 09:25:48 -91.408932 5.8563 BFGS: 120 09:25:48 -91.571880 6.0894 BFGS: 121 09:25:48 -91.734652 6.3253 BFGS: 122 09:25:49 -91.897462 6.5636 BFGS: 123 09:25:49 -92.060270 6.8037 BFGS: 124 09:25:49 -92.222189 7.0452 BFGS: 125 09:25:49 -92.383297 7.2871 BFGS: 126 09:25:49 -92.543474 7.5289 BFGS: 127 09:25:49 -92.703221 7.7691 BFGS: 128 09:25:49 -92.862109 8.0056 BFGS: 129 09:25:49 -93.020346 8.2375 BFGS: 130 09:25:49 -93.178808 8.4629 BFGS: 131 09:25:49 -93.337770 8.6793 BFGS: 132 09:25:49 -93.497214 8.8843 BFGS: 133 09:25:49 -93.657038 9.0771 BFGS: 134 09:25:49 -93.817855 9.2549 BFGS: 135 09:25:49 -93.979925 9.4159 BFGS: 136 09:25:50 -94.143768 9.5579 BFGS: 137 09:25:50 -94.309906 9.6794 BFGS: 138 09:25:50 -94.479256 9.7793 BFGS: 139 09:25:50 -94.651956 9.8570 BFGS: 140 09:25:50 -94.828821 9.9122 BFGS: 141 09:25:50 -95.010841 9.9452 BFGS: 142 09:25:50 -95.197471 9.9569 BFGS: 143 09:25:50 -95.389466 9.9490 BFGS: 144 09:25:50 -95.586657 9.9681 BFGS: 145 09:25:50 -95.789248 9.9752 BFGS: 146 09:25:51 -95.997339 9.9686 BFGS: 147 09:25:51 -96.210955 9.9497 BFGS: 148 09:25:51 -96.430058 9.9201 BFGS: 149 09:25:51 -96.654593 9.8808 BFGS: 150 09:25:51 -96.884549 9.8334 BFGS: 151 09:25:51 -97.120135 9.7804 BFGS: 152 09:25:51 -97.360732 9.7198 BFGS: 153 09:25:51 -97.606309 9.6556 BFGS: 154 09:25:51 -97.856642 9.5877 BFGS: 155 09:25:52 -98.111779 9.5150 BFGS: 156 09:25:52 -98.371199 9.4375 BFGS: 157 09:25:52 -98.634763 9.3589 BFGS: 158 09:25:52 -98.902301 9.2785 BFGS: 159 09:25:52 -99.173959 9.1939 BFGS: 160 09:25:52 -99.449285 9.1116 BFGS: 161 09:25:52 -99.728173 9.0286 BFGS: 162 09:25:52 -100.010704 8.9451 BFGS: 163 09:25:52 -100.296872 8.8617 BFGS: 164 09:25:52 -100.586707 8.7787 BFGS: 165 09:25:53 -100.880267 8.6963 BFGS: 166 09:25:53 -101.177778 8.6146 BFGS: 167 09:25:53 -101.479404 8.5340 BFGS: 168 09:25:53 -101.785109 8.4543 BFGS: 169 09:25:53 -102.095234 8.3756 BFGS: 170 09:25:53 -102.410072 8.3003 BFGS: 171 09:25:53 -102.729790 8.2245 BFGS: 172 09:25:53 -103.054178 8.1489 BFGS: 173 09:25:53 -103.383817 8.0733 BFGS: 174 09:25:53 -103.718805 8.0027 BFGS: 175 09:25:54 -104.059109 7.9311 BFGS: 176 09:25:54 -104.404847 7.8598 BFGS: 177 09:25:54 -104.756189 7.7891 BFGS: 178 09:25:54 -105.113298 7.7188 BFGS: 179 09:25:54 -105.476390 7.6487 BFGS: 180 09:25:54 -105.845944 7.5793 BFGS: 181 09:25:54 -106.221934 7.5087 BFGS: 182 09:25:54 -106.604328 7.4399 BFGS: 183 09:25:54 -106.993331 7.3707 BFGS: 184 09:25:55 -107.389252 7.3014 BFGS: 185 09:25:55 -107.792036 7.2317 BFGS: 186 09:25:55 -108.202117 7.1601 BFGS: 187 09:25:55 -108.620045 7.0915 BFGS: 188 09:25:55 -109.045746 7.0218 BFGS: 189 09:25:55 -109.479567 6.9525 BFGS: 190 09:25:55 -109.921566 6.8823 BFGS: 191 09:25:55 -110.372265 6.8146 BFGS: 192 09:25:56 -110.832713 6.7405 BFGS: 193 09:25:56 -111.301965 6.6691 BFGS: 194 09:25:56 -111.780641 6.5961 BFGS: 195 09:25:56 -112.268500 6.5241 BFGS: 196 09:25:56 -112.766666 6.4486 BFGS: 197 09:25:56 -113.275682 6.3744 BFGS: 198 09:25:56 -113.795713 6.2970 BFGS: 199 09:25:56 -114.328863 6.2281 BFGS: 200 09:25:57 -114.873282 6.1531 BFGS: 201 09:25:57 -115.429772 6.0771 BFGS: 202 09:25:57 -115.999376 6.0000 BFGS: 203 09:25:57 -116.581857 5.9199 BFGS: 204 09:25:57 -117.171566 5.9226 BFGS: 205 09:25:57 -117.767386 5.9863 BFGS: 206 09:25:57 -118.369506 6.0524 BFGS: 207 09:25:57 -118.978206 6.1203 BFGS: 208 09:25:57 -119.593626 6.1875 BFGS: 209 09:25:58 -120.216241 6.2556 BFGS: 210 09:25:58 -120.845881 6.3257 BFGS: 211 09:25:58 -121.482420 6.3920 BFGS: 212 09:25:58 -122.125762 6.4604 BFGS: 213 09:25:58 -122.776605 6.5373 BFGS: 214 09:25:58 -123.435445 6.6045 BFGS: 215 09:25:58 -124.101101 6.7172 BFGS: 216 09:25:58 -124.773829 6.8374 BFGS: 217 09:25:59 -125.454225 6.9608 BFGS: 218 09:25:59 -126.141889 7.0845 BFGS: 219 09:25:59 -126.837051 7.2100 BFGS: 220 09:25:59 -127.539829 7.3369 BFGS: 221 09:25:59 -128.250908 7.4701 BFGS: 222 09:25:59 -128.969423 7.6002 BFGS: 223 09:25:59 -129.695767 7.7317 BFGS: 224 09:26:00 -130.430060 7.8645 BFGS: 225 09:26:00 -131.172632 8.0024 BFGS: 226 09:26:00 -131.923175 8.1375 BFGS: 227 09:26:00 -132.682189 8.2803 BFGS: 228 09:26:00 -133.449758 8.4230 BFGS: 229 09:26:00 -134.225377 8.5613 BFGS: 230 09:26:00 -135.010323 8.7009 BFGS: 231 09:26:01 -135.804245 8.8426 BFGS: 232 09:26:01 -136.606923 8.9838 BFGS: 233 09:26:01 -137.418851 9.1231 BFGS: 234 09:26:01 -138.240170 9.2646 BFGS: 235 09:26:01 -139.069887 9.4051 BFGS: 236 09:26:01 -139.909372 9.5426 BFGS: 237 09:26:01 -140.757788 9.6807 BFGS: 238 09:26:02 -141.615686 9.8160 BFGS: 239 09:26:02 -142.482214 9.9564 BFGS: 240 09:26:02 -143.358804 10.0962 BFGS: 241 09:26:02 -144.243438 10.2262 BFGS: 242 09:26:02 -145.136402 10.3544 BFGS: 243 09:26:02 -146.037988 10.4774 BFGS: 244 09:26:02 -146.947782 10.5996 BFGS: 245 09:26:03 -147.866517 10.7134 BFGS: 246 09:26:03 -148.793693 10.8205 BFGS: 247 09:26:03 -149.728789 10.9218 BFGS: 248 09:26:03 -150.671704 11.0145 BFGS: 249 09:26:03 -151.622513 11.1016 BFGS: 250 09:26:03 -152.581351 11.1803 BFGS: 251 09:26:04 -153.548258 11.2469 BFGS: 252 09:26:04 -154.523325 11.3023 BFGS: 253 09:26:04 -155.507081 11.3459 BFGS: 254 09:26:04 -156.500750 11.3698 BFGS: 255 09:26:04 -157.507741 11.3948 BFGS: 256 09:26:04 -158.513075 11.4033 BFGS: 257 09:26:05 -159.506278 11.3974 BFGS: 258 09:26:05 -160.448648 11.3795 BFGS: 259 09:26:05 -161.415306 11.3628 BFGS: 260 09:26:05 -162.377581 11.2906 BFGS: 261 09:26:05 -163.345622 11.1865 BFGS: 262 09:26:05 -164.321777 11.0527 BFGS: 263 09:26:06 -165.309692 10.8961 BFGS: 264 09:26:06 -166.311422 10.8651 BFGS: 265 09:26:06 -167.329997 10.9803 BFGS: 266 09:26:06 -168.369444 11.1074 BFGS: 267 09:26:06 -169.434018 11.2374 BFGS: 268 09:26:06 -170.526785 11.3736 BFGS: 269 09:26:07 -171.634185 11.5146 BFGS: 270 09:26:07 -172.707742 11.6651 BFGS: 271 09:26:07 -173.750689 11.8261 BFGS: 272 09:26:07 -174.770726 11.9694 BFGS: 273 09:26:08 -175.777704 12.1158 BFGS: 274 09:26:08 -176.777172 12.2605 BFGS: 275 09:26:08 -177.777734 12.4090 BFGS: 276 09:26:08 -178.781738 12.5594 BFGS: 277 09:26:08 -179.791076 12.7080 BFGS: 278 09:26:09 -180.803507 12.8549 BFGS: 279 09:26:09 -181.822234 12.9927 BFGS: 280 09:26:09 -182.848322 13.1367 BFGS: 281 09:26:10 -183.882966 13.2778 BFGS: 282 09:26:10 -184.929125 13.4301 BFGS: 283 09:26:10 -185.988082 13.5824 BFGS: 284 09:26:11 -187.062499 13.7323 BFGS: 285 09:26:11 -188.156025 13.8874 BFGS: 286 09:26:12 -189.272836 14.0573 BFGS: 287 09:26:12 -190.418210 14.2394 BFGS: 288 09:26:12 -191.593743 14.4198 BFGS: 289 09:26:12 -192.807857 14.6060 BFGS: 290 09:26:13 -194.042834 14.8012 BFGS: 291 09:26:13 -195.299927 15.0053 BFGS: 292 09:26:13 -196.587424 15.2124 BFGS: 293 09:26:14 -197.913694 15.4352 BFGS: 294 09:26:14 -199.288311 15.6679 BFGS: 295 09:26:14 -200.720652 15.9007 BFGS: 296 09:26:14 -202.216830 16.1381 BFGS: 297 09:26:14 -203.786094 16.3833 BFGS: 298 09:26:14 -205.436379 16.6293 BFGS: 299 09:26:14 -207.174618 16.8706 BFGS: 300 09:26:14 -209.006091 17.1094 BFGS: 301 09:26:14 -210.937405 17.3536 BFGS: 302 09:26:14 -212.971510 17.5779 BFGS: 303 09:26:14 -215.090633 17.7826 BFGS: 304 09:26:14 -217.246870 17.9652 BFGS: 305 09:26:14 -219.425216 18.1273 BFGS: 306 09:26:15 -221.604392 18.2532 BFGS: 307 09:26:15 -223.769826 18.3579 BFGS: 308 09:26:15 -225.900676 18.4374 BFGS: 309 09:26:15 -227.976868 18.5117 BFGS: 310 09:26:15 -229.984860 18.5771 BFGS: 311 09:26:15 -231.880914 18.6717 BFGS: 312 09:26:15 -233.700782 18.7795 BFGS: 313 09:26:15 -235.532243 18.8097 BFGS: 314 09:26:15 -237.512022 18.7134 BFGS: 315 09:26:15 -239.624476 18.4002 BFGS: 316 09:26:15 -241.592906 18.1753 BFGS: 317 09:26:16 -243.668857 17.7786 BFGS: 318 09:26:16 -245.603878 17.3864 BFGS: 319 09:26:16 -247.547824 16.9078 BFGS: 320 09:26:16 -249.405432 16.3614 BFGS: 321 09:26:16 -251.207876 15.7796 BFGS: 322 09:26:16 -252.929377 15.1349 BFGS: 323 09:26:16 -254.591385 14.4491 BFGS: 324 09:26:16 -256.179097 13.7009 BFGS: 325 09:26:16 -257.710217 12.9361 BFGS: 326 09:26:16 -259.063632 12.1733 BFGS: 327 09:26:16 -260.258576 11.7994 BFGS: 328 09:26:16 -261.325188 11.6851 BFGS: 329 09:26:16 -262.293425 11.8221 BFGS: 330 09:26:16 -263.175848 11.6480 BFGS: 331 09:26:17 -263.989063 11.7569 BFGS: 332 09:26:17 -264.737225 11.5358 BFGS: 333 09:26:17 -265.430437 11.5986 BFGS: 334 09:26:17 -266.068320 11.3564 BFGS: 335 09:26:17 -266.657557 11.3542 BFGS: 336 09:26:17 -267.196532 11.0989 BFGS: 337 09:26:17 -267.689472 11.0163 BFGS: 338 09:26:17 -268.134538 10.7457 BFGS: 339 09:26:17 -268.535433 10.5796 BFGS: 340 09:26:17 -268.891853 10.2760 BFGS: 341 09:26:17 -269.207354 10.0240 BFGS: 342 09:26:18 -269.483887 9.6684 BFGS: 343 09:26:18 -269.725680 9.3324 BFGS: 344 09:26:18 -269.937051 8.9143 BFGS: 345 09:26:18 -270.123840 8.4987 BFGS: 346 09:26:18 -270.292948 8.0245 BFGS: 347 09:26:18 -270.451409 7.5657 BFGS: 348 09:26:18 -270.610069 7.0815 BFGS: 349 09:26:18 -270.782261 6.6360 BFGS: 350 09:26:19 -270.996383 6.1809 BFGS: 351 09:26:19 -271.313142 5.7178 BFGS: 352 09:26:19 -271.657384 5.3745 BFGS: 353 09:26:19 -272.035793 5.4021 BFGS: 354 09:26:19 -272.447301 5.4419 BFGS: 355 09:26:19 -272.879387 5.2734 BFGS: 356 09:26:19 -273.323439 4.9499 BFGS: 357 09:26:19 -273.768210 4.9477 BFGS: 358 09:26:19 -274.196442 4.9172 BFGS: 359 09:26:19 -274.598117 4.8335 BFGS: 360 09:26:19 -274.964248 4.6726 BFGS: 361 09:26:19 -275.291070 4.4284 BFGS: 362 09:26:19 -275.576487 4.0684 BFGS: 363 09:26:20 -275.814546 3.5982 BFGS: 364 09:26:20 -275.995812 3.8585 BFGS: 365 09:26:20 -276.095525 4.0757 BFGS: 366 09:26:20 -276.155299 4.1207 BFGS: 367 09:26:20 -276.226184 4.2215 BFGS: 368 09:26:20 -276.291474 4.2249 BFGS: 369 09:26:20 -276.366711 4.1188 BFGS: 370 09:26:20 -276.444956 3.8394 BFGS: 371 09:26:20 -276.529589 3.6185 BFGS: 372 09:26:20 -276.594059 3.1000 BFGS: 373 09:26:20 -276.668098 2.8810 BFGS: 374 09:26:20 -276.691490 2.7300 BFGS: 375 09:26:20 -276.706598 2.9452 BFGS: 376 09:26:20 -276.715222 3.0367 BFGS: 377 09:26:21 -276.718316 3.1029 BFGS: 378 09:26:21 -276.720798 3.0736 BFGS: 379 09:26:21 -276.722688 3.0550 BFGS: 380 09:26:21 -276.724348 3.0441 BFGS: 381 09:26:21 -276.726762 3.0367 BFGS: 382 09:26:21 -276.731941 3.0279 BFGS: 383 09:26:21 -276.744703 2.9940 BFGS: 384 09:26:21 -276.774177 2.8795 BFGS: 385 09:26:21 -276.837197 2.5670 BFGS: 386 09:26:21 -276.939727 2.4471 BFGS: 387 09:26:21 -277.034620 2.2106 BFGS: 388 09:26:21 -277.116518 1.6434 BFGS: 389 09:26:21 -277.143633 1.1829 BFGS: 390 09:26:22 -277.149776 1.0340 BFGS: 391 09:26:22 -277.151658 0.9983 BFGS: 392 09:26:22 -277.152219 0.9902 BFGS: 393 09:26:22 -277.152494 0.9851 BFGS: 394 09:26:22 -277.152623 0.9753 BFGS: 395 09:26:22 -277.152681 0.9656 BFGS: 396 09:26:22 -277.152705 0.9589 BFGS: 397 09:26:22 -277.152713 0.9482 BFGS: 398 09:26:22 -277.152738 0.9525 BFGS: 399 09:26:22 -277.152750 0.9534 BFGS: 400 09:26:22 -277.152839 0.9592 BFGS: 401 09:26:22 -277.153021 0.9627 BFGS: 402 09:26:22 -277.153288 0.9629 BFGS: 403 09:26:22 -277.156712 0.9601 BFGS: 404 09:26:23 -277.162922 0.9503 BFGS: 405 09:26:23 -277.181683 0.9184 BFGS: 406 09:26:23 -277.224710 0.9850 BFGS: 407 09:26:23 -277.311716 1.0521 BFGS: 408 09:26:23 -277.436215 1.3252 BFGS: 409 09:26:23 -277.576835 1.1788 BFGS: 410 09:26:23 -277.623917 1.1872 BFGS: 411 09:26:23 -277.646611 1.0920 BFGS: 412 09:26:23 -277.659364 1.1697 BFGS: 413 09:26:23 -277.668525 1.1866 BFGS: 414 09:26:23 -277.674795 1.2373 BFGS: 415 09:26:23 -277.678838 1.2388 BFGS: 416 09:26:23 -277.681825 1.2474 BFGS: 417 09:26:24 -277.684217 1.2439 BFGS: 418 09:26:24 -277.687343 1.2126 BFGS: 419 09:26:24 -277.689467 1.2441 BFGS: 420 09:26:24 -277.690356 1.3155 BFGS: 421 09:26:24 -277.691820 1.3148 BFGS: 422 09:26:24 -277.692219 1.3298 BFGS: 423 09:26:24 -277.694035 1.4772 BFGS: 424 09:26:24 -277.695313 1.5457 BFGS: 425 09:26:24 -277.700692 1.7165 BFGS: 426 09:26:24 -277.710332 1.9051 BFGS: 427 09:26:24 -277.741288 2.3957 BFGS: 428 09:26:24 -277.788025 2.7216 BFGS: 429 09:26:24 -277.844639 3.1438 BFGS: 430 09:26:24 -277.961105 3.5480 BFGS: 431 09:26:25 -278.152692 3.8090 BFGS: 432 09:26:25 -278.435008 3.9075 BFGS: 433 09:26:25 -278.790859 3.8564 BFGS: 434 09:26:25 -279.220947 3.6654 BFGS: 435 09:26:25 -279.625211 3.4433 BFGS: 436 09:26:25 -280.102846 3.0982 BFGS: 437 09:26:25 -280.387382 3.0056 BFGS: 438 09:26:25 -280.769278 2.9115 BFGS: 439 09:26:25 -281.086865 3.0535 BFGS: 440 09:26:25 -281.399580 3.1337 BFGS: 441 09:26:25 -281.713201 3.2979 BFGS: 442 09:26:25 -282.032379 4.2800 BFGS: 443 09:26:25 -282.389092 5.5108 BFGS: 444 09:26:26 -282.758842 6.5951 BFGS: 445 09:26:26 -283.126127 8.0630 BFGS: 446 09:26:26 -283.395520 7.8851 BFGS: 447 09:26:26 -283.700214 8.8193 BFGS: 448 09:26:26 -283.980385 9.1071 BFGS: 449 09:26:26 -284.261726 9.2034 BFGS: 450 09:26:26 -284.551160 8.9480 BFGS: 451 09:26:26 -284.838896 8.2669 BFGS: 452 09:26:26 -285.137342 6.6970 BFGS: 453 09:26:26 -285.406146 5.1016 BFGS: 454 09:26:26 -285.831176 1.7607 BFGS: 455 09:26:26 -286.046667 2.2456 BFGS: 456 09:26:26 -286.156870 2.2498 BFGS: 457 09:26:27 -286.202165 2.2559 BFGS: 458 09:26:27 -286.272838 2.3780 BFGS: 459 09:26:27 -286.322704 2.6130 BFGS: 460 09:26:27 -286.353477 2.8610 BFGS: 461 09:26:27 -286.371202 2.9752 BFGS: 462 09:26:27 -286.383133 2.9876 BFGS: 463 09:26:27 -286.391152 2.9479 BFGS: 464 09:26:27 -286.394674 2.9248 BFGS: 465 09:26:27 -286.396327 2.9258 BFGS: 466 09:26:27 -286.397023 2.9413 BFGS: 467 09:26:27 -286.397295 2.9565 BFGS: 468 09:26:27 -286.397400 2.9695 BFGS: 469 09:26:27 -286.397440 2.9779 BFGS: 470 09:26:28 -286.397455 2.9852 BFGS: 471 09:26:28 -286.397459 2.9873 BFGS: 472 09:26:28 -286.397471 2.9932 BFGS: 473 09:26:28 -286.397483 2.9971 BFGS: 474 09:26:28 -286.397535 3.0070 BFGS: 475 09:26:28 -286.397652 3.0209 BFGS: 476 09:26:28 -286.397976 3.0450 BFGS: 477 09:26:28 -286.398806 3.0833 BFGS: 478 09:26:28 -286.400996 3.1467 BFGS: 479 09:26:28 -286.406717 3.2509 BFGS: 480 09:26:28 -286.421767 3.4270 BFGS: 481 09:26:28 -286.461542 3.7233 BFGS: 482 09:26:29 -286.566221 4.2445 BFGS: 483 09:26:29 -286.709160 4.6736 BFGS: 484 09:26:29 -286.887973 5.0251 BFGS: 485 09:26:29 -287.095305 5.3386 BFGS: 486 09:26:29 -287.325739 5.5797 BFGS: 487 09:26:29 -287.574835 5.7871 BFGS: 488 09:26:29 -287.833983 5.9449 BFGS: 489 09:26:29 -288.099308 6.0584 BFGS: 490 09:26:29 -288.374214 6.1169 BFGS: 491 09:26:29 -288.650027 6.1345 BFGS: 492 09:26:29 -288.923913 6.0626 BFGS: 493 09:26:29 -289.197720 5.9300 BFGS: 494 09:26:29 -289.469741 5.7201 BFGS: 495 09:26:30 -289.741853 5.4248 BFGS: 496 09:26:30 -290.012019 5.0583 BFGS: 497 09:26:30 -290.284776 4.6111 BFGS: 498 09:26:30 -290.556864 4.0972 BFGS: 499 09:26:30 -290.848193 3.5093 BFGS: 500 09:26:30 -291.104733 3.0611 BFGS: 501 09:26:30 -291.402168 2.7777 BFGS: 502 09:26:30 -291.665951 2.4573 BFGS: 503 09:26:30 -291.925513 1.9211 BFGS: 504 09:26:30 -292.123331 1.2168 BFGS: 505 09:26:30 -292.213053 0.4862 BFGS: 506 09:26:30 -292.240393 0.3675 BFGS: 507 09:26:30 -292.265986 0.2879 BFGS: 508 09:26:31 -292.271272 0.1667 BFGS: 509 09:26:31 -292.272589 0.0410 BFGS: 510 09:26:31 -292.272672 0.0134 BFGS: 511 09:26:31 -292.272680 0.0036 BFGS: 512 09:26:31 -292.272681 0.0026 BFGS: 513 09:26:31 -292.272681 0.0006 BFGS: 514 09:26:31 -292.272681 0.0001 BFGS: 515 09:26:31 -292.272681 0.0000 BFGS: 516 09:26:31 -292.272681 0.0000 BFGS: 517 09:26:31 -292.272681 0.0000 BFGS: 518 09:26:31 -292.272681 0.0000 BFGS: 519 09:26:31 -292.272681 0.0000 BFGS: 520 09:26:31 -292.272681 0.0000 BFGS: 521 09:26:32 -292.272681 0.0000 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.