element(s): ['Br', 'Cs', 'Li'] AFLOW prototype label: A4B3C_oC32_20_2ac_bc_b Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3932', '1.3043394', '0.7205175', '0.48795298', '0.03143749', '0.69973396', '0.10882067', '0.31459894', '0.68973076', '0.15866332', '0.73945537', '0.9225843', '0.22815768'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Br', 'Br', 'Cs', 'Cs', 'Li'] representative atom coordinates = [[0.48795298 0. 0. ] [0.03143749 0. 0. ] [0.31459894 0.68973076 0.15866332] [0. 0.69973396 0.25 ] [0.73945537 0.9225843 0.22815768] [0. 0.10882067 0.25 ]] spacegroup = 20 cell = [[11.3932, 0, 0], [0, 14.8606, 0], [0, 0, 8.209]] ========================================= Step Time Energy fmax BFGS: 0 16:42:36 -144.220500 3.484067 BFGS: 1 16:42:37 -145.393753 3.458694 BFGS: 2 16:42:37 -146.444649 3.423696 BFGS: 3 16:42:38 -147.403348 3.378887 BFGS: 4 16:42:38 -148.286636 3.323773 BFGS: 5 16:42:39 -149.102585 3.260133 BFGS: 6 16:42:39 -149.855044 3.186737 BFGS: 7 16:42:39 -150.546590 3.104249 BFGS: 8 16:42:40 -151.179788 3.014701 BFGS: 9 16:42:40 -151.757560 2.918747 BFGS: 10 16:42:41 -152.283567 2.818185 BFGS: 11 16:42:41 -152.762003 2.713884 BFGS: 12 16:42:42 -153.197424 2.606578 BFGS: 13 16:42:42 -153.594452 2.497604 BFGS: 14 16:42:42 -153.957621 2.388496 BFGS: 15 16:42:43 -154.290676 2.277703 BFGS: 16 16:42:43 -154.597240 2.165761 BFGS: 17 16:42:44 -154.880440 2.053813 BFGS: 18 16:42:44 -155.142937 1.943523 BFGS: 19 16:42:44 -155.386664 1.832212 BFGS: 20 16:42:45 -155.613213 1.719780 BFGS: 21 16:42:45 -155.823672 1.607749 BFGS: 22 16:42:45 -156.018993 1.497055 BFGS: 23 16:42:45 -156.199604 1.387461 BFGS: 24 16:42:46 -156.365658 1.276004 BFGS: 25 16:42:46 -156.517122 1.164830 BFGS: 26 16:42:46 -156.653768 1.054098 BFGS: 27 16:42:46 -156.775461 0.945784 BFGS: 28 16:42:47 -156.881918 0.838124 BFGS: 29 16:42:47 -156.972927 0.734100 BFGS: 30 16:42:48 -157.048405 0.632623 BFGS: 31 16:42:48 -157.108533 0.536391 BFGS: 32 16:42:48 -157.154015 0.450241 BFGS: 33 16:42:49 -157.186609 0.376210 BFGS: 34 16:42:49 -157.210314 0.338939 BFGS: 35 16:42:49 -157.233137 0.385215 BFGS: 36 16:42:50 -157.265408 0.399321 BFGS: 37 16:42:50 -157.307421 0.451796 BFGS: 38 16:42:51 -157.354108 0.559973 BFGS: 39 16:42:51 -157.399455 0.654101 BFGS: 40 16:42:51 -157.441772 0.717258 BFGS: 41 16:42:51 -157.481617 0.743951 BFGS: 42 16:42:52 -157.520425 0.745053 BFGS: 43 16:42:52 -157.558224 0.730401 BFGS: 44 16:42:53 -157.594812 0.705090 BFGS: 45 16:42:53 -157.630405 0.675822 BFGS: 46 16:42:53 -157.664870 0.644480 BFGS: 47 16:42:54 -157.698404 0.611584 BFGS: 48 16:42:54 -157.731340 0.579162 BFGS: 49 16:42:55 -157.763726 0.547937 BFGS: 50 16:42:55 -157.795710 0.518279 BFGS: 51 16:42:55 -157.827449 0.490355 BFGS: 52 16:42:56 -157.859085 0.464206 BFGS: 53 16:42:56 -157.890747 0.439795 BFGS: 54 16:42:57 -157.922543 0.417041 BFGS: 55 16:42:57 -157.954564 0.407664 BFGS: 56 16:42:58 -157.986881 0.443206 BFGS: 57 16:42:58 -158.019554 0.478280 BFGS: 58 16:42:59 -158.052631 0.512081 BFGS: 59 16:42:59 -158.085511 0.546434 BFGS: 60 16:42:59 -158.119361 0.581870 BFGS: 61 16:43:00 -158.153679 0.616022 BFGS: 62 16:43:00 -158.188140 0.650846 BFGS: 63 16:43:00 -158.222922 0.685640 BFGS: 64 16:43:01 -158.257970 0.719859 BFGS: 65 16:43:01 -158.293851 0.755505 BFGS: 66 16:43:02 -158.329750 0.791502 BFGS: 67 16:43:02 -158.366156 0.828128 BFGS: 68 16:43:02 -158.403083 0.864857 BFGS: 69 16:43:03 -158.440823 0.902284 BFGS: 70 16:43:03 -158.479142 0.941266 BFGS: 71 16:43:03 -158.518246 0.979175 BFGS: 72 16:43:03 -158.558143 1.018063 BFGS: 73 16:43:03 -158.598853 1.057117 BFGS: 74 16:43:03 -158.640485 1.096531 BFGS: 75 16:43:04 -158.683120 1.136284 BFGS: 76 16:43:04 -158.726840 1.176350 BFGS: 77 16:43:05 -158.771735 1.216688 BFGS: 78 16:43:05 -158.818163 1.257436 BFGS: 79 16:43:06 -158.866174 1.298490 BFGS: 80 16:43:06 -158.915556 1.339633 BFGS: 81 16:43:06 -158.966526 1.380779 BFGS: 82 16:43:07 -159.019203 1.423135 BFGS: 83 16:43:07 -159.073655 1.465360 BFGS: 84 16:43:07 -159.130044 1.506579 BFGS: 85 16:43:08 -159.188428 1.548004 BFGS: 86 16:43:08 -159.249131 1.589011 BFGS: 87 16:43:08 -159.312077 1.630001 BFGS: 88 16:43:09 -159.377377 1.670841 BFGS: 89 16:43:09 -159.445234 1.711232 BFGS: 90 16:43:09 -159.515794 1.751742 BFGS: 91 16:43:10 -159.589065 1.791959 BFGS: 92 16:43:10 -159.665226 1.831860 BFGS: 93 16:43:10 -159.744388 1.871417 BFGS: 94 16:43:11 -159.826675 1.911171 BFGS: 95 16:43:11 -159.912226 1.949765 BFGS: 96 16:43:12 -160.001169 1.988147 BFGS: 97 16:43:12 -160.093550 2.026025 BFGS: 98 16:43:12 -160.189475 2.063386 BFGS: 99 16:43:12 -160.289086 2.100133 BFGS: 100 16:43:13 -160.392452 2.137186 BFGS: 101 16:43:13 -160.499692 2.173277 BFGS: 102 16:43:14 -160.610814 2.206947 BFGS: 103 16:43:14 -160.725891 2.241423 BFGS: 104 16:43:14 -160.844868 2.275433 BFGS: 105 16:43:15 -160.967817 2.308408 BFGS: 106 16:43:15 -161.094694 2.340941 BFGS: 107 16:43:15 -161.225523 2.372411 BFGS: 108 16:43:15 -161.360266 2.402865 BFGS: 109 16:43:15 -161.498875 2.432834 BFGS: 110 16:43:16 -161.641567 2.461669 BFGS: 111 16:43:16 -161.787934 2.489831 BFGS: 112 16:43:16 -161.937959 2.517354 BFGS: 113 16:43:16 -162.091474 2.543752 BFGS: 114 16:43:16 -162.248271 2.569275 BFGS: 115 16:43:16 -162.408169 2.593903 BFGS: 116 16:43:16 -162.570958 2.617618 BFGS: 117 16:43:17 -162.736426 2.640410 BFGS: 118 16:43:17 -162.904221 2.662359 BFGS: 119 16:43:17 -163.074173 2.683330 BFGS: 120 16:43:17 -163.245928 2.703332 BFGS: 121 16:43:18 -163.419128 2.722481 BFGS: 122 16:43:18 -163.593437 2.740657 BFGS: 123 16:43:18 -163.768463 2.757888 BFGS: 124 16:43:18 -163.943790 2.774186 BFGS: 125 16:43:18 -164.118987 2.789485 BFGS: 126 16:43:18 -164.293753 2.803995 BFGS: 127 16:43:19 -164.467870 2.817433 BFGS: 128 16:43:19 -164.641021 2.830052 BFGS: 129 16:43:19 -164.812865 2.841484 BFGS: 130 16:43:20 -164.983097 2.851866 BFGS: 131 16:43:20 -165.151441 2.861705 BFGS: 132 16:43:21 -165.317622 2.869925 BFGS: 133 16:43:21 -165.481390 2.876914 BFGS: 134 16:43:21 -165.642474 2.882720 BFGS: 135 16:43:22 -165.800672 2.887188 BFGS: 136 16:43:22 -165.955768 2.890293 BFGS: 137 16:43:22 -166.107625 2.891974 BFGS: 138 16:43:22 -166.255908 2.892411 BFGS: 139 16:43:22 -166.400703 2.891218 BFGS: 140 16:43:22 -166.541853 2.888409 BFGS: 141 16:43:22 -166.679315 2.883950 BFGS: 142 16:43:22 -166.813105 2.878025 BFGS: 143 16:43:22 -166.943202 2.871448 BFGS: 144 16:43:22 -167.069861 2.861615 BFGS: 145 16:43:22 -167.193012 2.851180 BFGS: 146 16:43:22 -167.312997 2.837924 BFGS: 147 16:43:22 -167.429957 2.822659 BFGS: 148 16:43:22 -167.544107 2.805994 BFGS: 149 16:43:22 -167.655914 2.786539 BFGS: 150 16:43:22 -167.765411 2.766919 BFGS: 151 16:43:22 -167.873238 2.745337 BFGS: 152 16:43:23 -167.979724 2.722044 BFGS: 153 16:43:23 -168.085288 2.697084 BFGS: 154 16:43:23 -168.190325 2.671395 BFGS: 155 16:43:23 -168.294874 2.644567 BFGS: 156 16:43:23 -168.399604 2.617914 BFGS: 157 16:43:23 -168.504634 2.588761 BFGS: 158 16:43:23 -168.608381 2.559599 BFGS: 159 16:43:23 -168.710305 2.529902 BFGS: 160 16:43:23 -168.810716 2.501914 BFGS: 161 16:43:23 -168.909801 2.473272 BFGS: 162 16:43:23 -169.007981 2.444745 BFGS: 163 16:43:23 -169.105576 2.416597 BFGS: 164 16:43:23 -169.202884 2.389928 BFGS: 165 16:43:24 -169.300054 2.363745 BFGS: 166 16:43:24 -169.397170 2.336743 BFGS: 167 16:43:24 -169.494429 2.310143 BFGS: 168 16:43:25 -169.591943 2.283847 BFGS: 169 16:43:25 -169.689805 2.258440 BFGS: 170 16:43:25 -169.787916 2.233549 BFGS: 171 16:43:25 -169.886311 2.208875 BFGS: 172 16:43:26 -169.985078 2.184817 BFGS: 173 16:43:26 -170.084151 2.162897 BFGS: 174 16:43:26 -170.183372 2.139451 BFGS: 175 16:43:27 -170.282777 2.117098 BFGS: 176 16:43:27 -170.383131 2.093486 BFGS: 177 16:43:27 -170.485906 2.070208 BFGS: 178 16:43:27 -170.592722 2.049030 BFGS: 179 16:43:27 -170.704419 2.028631 BFGS: 180 16:43:27 -170.822161 2.010471 BFGS: 181 16:43:27 -170.946166 1.994846 BFGS: 182 16:43:28 -171.077122 1.981542 BFGS: 183 16:43:28 -171.214957 1.969633 BFGS: 184 16:43:28 -171.359807 1.959962 BFGS: 185 16:43:29 -171.511197 1.952072 BFGS: 186 16:43:29 -171.669342 1.946248 BFGS: 187 16:43:29 -171.833613 1.941862 BFGS: 188 16:43:29 -172.004297 1.939480 BFGS: 189 16:43:30 -172.180512 1.938210 BFGS: 190 16:43:30 -172.362412 1.938475 BFGS: 191 16:43:30 -172.549385 1.939818 BFGS: 192 16:43:31 -172.741356 1.942299 BFGS: 193 16:43:31 -172.937930 1.945690 BFGS: 194 16:43:31 -173.139023 1.949917 BFGS: 195 16:43:32 -173.344393 1.955710 BFGS: 196 16:43:32 -173.553730 1.961491 BFGS: 197 16:43:33 -173.766711 1.967811 BFGS: 198 16:43:33 -173.983552 1.980108 BFGS: 199 16:43:33 -174.203491 1.987725 BFGS: 200 16:43:34 -174.426728 1.995274 BFGS: 201 16:43:34 -174.652811 2.004130 BFGS: 202 16:43:34 -174.881605 2.013201 BFGS: 203 16:43:34 -175.112752 2.021439 BFGS: 204 16:43:35 -175.346309 2.029989 BFGS: 205 16:43:35 -175.581822 2.040974 BFGS: 206 16:43:35 -175.819320 2.049531 BFGS: 207 16:43:35 -176.058495 2.058073 BFGS: 208 16:43:36 -176.299705 2.066645 BFGS: 209 16:43:36 -176.542192 2.075603 BFGS: 210 16:43:37 -176.785815 2.084588 BFGS: 211 16:43:37 -177.030112 2.092891 BFGS: 212 16:43:38 -177.275204 2.101035 BFGS: 213 16:43:38 -177.520415 2.109912 BFGS: 214 16:43:38 -177.766188 2.117263 BFGS: 215 16:43:39 -178.011738 2.124231 BFGS: 216 16:43:39 -178.257710 2.131319 BFGS: 217 16:43:40 -178.502411 2.137500 BFGS: 218 16:43:40 -178.747483 2.144674 BFGS: 219 16:43:40 -178.998763 2.155534 BFGS: 220 16:43:41 -179.241341 2.159864 BFGS: 221 16:43:41 -179.483718 2.164361 BFGS: 222 16:43:42 -179.724906 2.168610 BFGS: 223 16:43:42 -179.964362 2.171810 BFGS: 224 16:43:42 -180.202608 2.177015 BFGS: 225 16:43:43 -180.438727 2.178946 BFGS: 226 16:43:44 -180.673127 2.180241 BFGS: 227 16:43:44 -180.905652 2.181223 BFGS: 228 16:43:44 -181.136234 2.182484 BFGS: 229 16:43:45 -181.364769 2.182564 BFGS: 230 16:43:45 -181.590890 2.181212 BFGS: 231 16:43:45 -181.814825 2.180341 BFGS: 232 16:43:46 -182.035887 2.178693 BFGS: 233 16:43:46 -182.254254 2.177528 BFGS: 234 16:43:47 -182.470068 2.174728 BFGS: 235 16:43:47 -182.682665 2.172354 BFGS: 236 16:43:47 -182.891821 2.167950 BFGS: 237 16:43:48 -183.097595 2.163321 BFGS: 238 16:43:48 -183.299658 2.157845 BFGS: 239 16:43:48 -183.498008 2.151824 BFGS: 240 16:43:48 -183.692439 2.146191 BFGS: 241 16:43:48 -183.882836 2.140361 BFGS: 242 16:43:49 -184.069633 2.132842 BFGS: 243 16:43:49 -184.251805 2.124206 BFGS: 244 16:43:49 -184.429632 2.114694 BFGS: 245 16:43:50 -184.603141 2.106282 BFGS: 246 16:43:50 -184.771433 2.096208 BFGS: 247 16:43:50 -184.935105 2.086043 BFGS: 248 16:43:51 -185.093899 2.074907 BFGS: 249 16:43:51 -185.247573 2.062387 BFGS: 250 16:43:51 -185.396332 2.048552 BFGS: 251 16:43:51 -185.540032 2.033986 BFGS: 252 16:43:51 -185.678652 2.018636 BFGS: 253 16:43:51 -185.812166 2.002601 BFGS: 254 16:43:51 -185.940507 1.986451 BFGS: 255 16:43:52 -186.063774 1.969446 BFGS: 256 16:43:52 -186.182101 1.951809 BFGS: 257 16:43:52 -186.295297 1.932467 BFGS: 258 16:43:53 -186.403497 1.912252 BFGS: 259 16:43:53 -186.506768 1.891373 BFGS: 260 16:43:53 -186.605098 1.869522 BFGS: 261 16:43:54 -186.698643 1.846833 BFGS: 262 16:43:55 -186.787512 1.823244 BFGS: 263 16:43:55 -186.871992 1.798937 BFGS: 264 16:43:55 -186.952203 1.775677 BFGS: 265 16:43:56 -187.028216 1.749949 BFGS: 266 16:43:56 -187.100198 1.723520 BFGS: 267 16:43:56 -187.168240 1.696552 BFGS: 268 16:43:56 -187.232593 1.669192 BFGS: 269 16:43:56 -187.293489 1.639997 BFGS: 270 16:43:57 -187.351183 1.610119 BFGS: 271 16:43:57 -187.405894 1.579528 BFGS: 272 16:43:57 -187.457880 1.548181 BFGS: 273 16:43:58 -187.507448 1.516764 BFGS: 274 16:43:58 -187.554777 1.484767 BFGS: 275 16:43:59 -187.600171 1.451922 BFGS: 276 16:43:59 -187.643920 1.418647 BFGS: 277 16:43:59 -187.686357 1.386194 BFGS: 278 16:43:59 -187.727664 1.352669 BFGS: 279 16:43:59 -187.768144 1.319099 BFGS: 280 16:43:59 -187.808077 1.285584 BFGS: 281 16:43:59 -187.847708 1.252396 BFGS: 282 16:43:59 -187.887290 1.219551 BFGS: 283 16:43:59 -187.927063 1.187664 BFGS: 284 16:43:59 -187.967188 1.194423 BFGS: 285 16:43:59 -188.007878 1.209309 BFGS: 286 16:43:59 -188.049390 1.218275 BFGS: 287 16:43:59 -188.091745 1.232058 BFGS: 288 16:43:59 -188.134973 1.242978 BFGS: 289 16:43:59 -188.179225 1.252777 BFGS: 290 16:44:00 -188.224534 1.261323 BFGS: 291 16:44:00 -188.270916 1.269134 BFGS: 292 16:44:00 -188.318323 1.276400 BFGS: 293 16:44:00 -188.366659 1.282044 BFGS: 294 16:44:01 -188.414883 1.288578 BFGS: 295 16:44:01 -188.463066 1.293761 BFGS: 296 16:44:01 -188.511288 1.302419 BFGS: 297 16:44:01 -188.559535 1.310051 BFGS: 298 16:44:01 -188.608017 1.315262 BFGS: 299 16:44:01 -188.656789 1.319748 BFGS: 300 16:44:01 -188.705828 1.324570 BFGS: 301 16:44:01 -188.755147 1.328927 BFGS: 302 16:44:01 -188.804684 1.332678 BFGS: 303 16:44:01 -188.854445 1.345394 BFGS: 304 16:44:01 -188.904452 1.375377 BFGS: 305 16:44:01 -188.954833 1.405465 BFGS: 306 16:44:01 -189.005495 1.435500 BFGS: 307 16:44:01 -189.056366 1.465017 BFGS: 308 16:44:01 -189.107431 1.494859 BFGS: 309 16:44:01 -189.158605 1.524476 BFGS: 310 16:44:01 -189.209818 1.553856 BFGS: 311 16:44:01 -189.261020 1.583030 BFGS: 312 16:44:01 -189.312164 1.611930 BFGS: 313 16:44:02 -189.363194 1.640535 BFGS: 314 16:44:02 -189.414086 1.668802 BFGS: 315 16:44:02 -189.464780 1.696683 BFGS: 316 16:44:02 -189.515222 1.724114 BFGS: 317 16:44:03 -189.565296 1.751153 BFGS: 318 16:44:03 -189.614907 1.777749 BFGS: 319 16:44:03 -189.664050 1.803808 BFGS: 320 16:44:03 -189.712721 1.829677 BFGS: 321 16:44:04 -189.760927 1.854370 BFGS: 322 16:44:04 -189.808637 1.878429 BFGS: 323 16:44:05 -189.855921 1.901870 BFGS: 324 16:44:05 -189.902730 1.923970 BFGS: 325 16:44:05 -189.949111 1.944966 BFGS: 326 16:44:06 -189.995055 1.964989 BFGS: 327 16:44:06 -190.040532 1.984058 BFGS: 328 16:44:06 -190.085579 2.001845 BFGS: 329 16:44:07 -190.130232 2.019362 BFGS: 330 16:44:07 -190.174413 2.034329 BFGS: 331 16:44:07 -190.218198 2.048191 BFGS: 332 16:44:07 -190.261611 2.061625 BFGS: 333 16:44:07 -190.304650 2.072513 BFGS: 334 16:44:07 -190.347291 2.082262 BFGS: 335 16:44:08 -190.389581 2.090955 BFGS: 336 16:44:08 -190.431433 2.096940 BFGS: 337 16:44:08 -190.472911 2.101437 BFGS: 338 16:44:08 -190.514028 2.103976 BFGS: 339 16:44:09 -190.554769 2.104715 BFGS: 340 16:44:09 -190.595142 2.103509 BFGS: 341 16:44:10 -190.635137 2.100331 BFGS: 342 16:44:10 -190.674749 2.095106 BFGS: 343 16:44:10 -190.713964 2.087780 BFGS: 344 16:44:11 -190.752767 2.078291 BFGS: 345 16:44:11 -190.791138 2.066584 BFGS: 346 16:44:11 -190.829057 2.052599 BFGS: 347 16:44:12 -190.866487 2.036260 BFGS: 348 16:44:12 -190.903374 2.017567 BFGS: 349 16:44:13 -190.939701 1.997668 BFGS: 350 16:44:13 -190.975405 1.973961 BFGS: 351 16:44:13 -191.010438 1.948030 BFGS: 352 16:44:14 -191.044755 1.919480 BFGS: 353 16:44:14 -191.078277 1.888138 BFGS: 354 16:44:14 -191.110956 1.854160 BFGS: 355 16:44:15 -191.142712 1.817619 BFGS: 356 16:44:15 -191.173489 1.778681 BFGS: 357 16:44:15 -191.203112 1.736868 BFGS: 358 16:44:16 -191.231553 1.692306 BFGS: 359 16:44:16 -191.258710 1.645244 BFGS: 360 16:44:17 -191.284473 1.595529 BFGS: 361 16:44:17 -191.308785 1.543219 BFGS: 362 16:44:17 -191.331578 1.488418 BFGS: 363 16:44:18 -191.352830 1.431209 BFGS: 364 16:44:18 -191.372598 1.371656 BFGS: 365 16:44:19 -191.391070 1.310087 BFGS: 366 16:44:19 -191.409075 1.246117 BFGS: 367 16:44:20 -191.429189 1.258520 BFGS: 368 16:44:20 -191.447868 1.302966 BFGS: 369 16:44:20 -191.487951 1.350667 BFGS: 370 16:44:21 -191.510747 1.349028 BFGS: 371 16:44:21 -191.531123 1.333476 BFGS: 372 16:44:21 -191.550757 1.311564 BFGS: 373 16:44:21 -191.570149 1.285339 BFGS: 374 16:44:22 -191.589379 1.254459 BFGS: 375 16:44:22 -191.608781 1.217805 BFGS: 376 16:44:22 -191.628924 1.193893 BFGS: 377 16:44:22 -191.645397 1.161297 BFGS: 378 16:44:22 -191.662406 1.131253 BFGS: 379 16:44:22 -191.673348 1.150721 BFGS: 380 16:44:22 -191.681895 1.174296 BFGS: 381 16:44:22 -191.688605 1.199013 BFGS: 382 16:44:22 -191.693682 1.222587 BFGS: 383 16:44:22 -191.697152 1.238542 BFGS: 384 16:44:22 -191.699904 1.241901 BFGS: 385 16:44:23 -191.703060 1.233932 BFGS: 386 16:44:23 -191.704686 1.221820 BFGS: 387 16:44:23 -191.705820 1.210373 BFGS: 388 16:44:23 -191.706696 1.204234 BFGS: 389 16:44:23 -191.707577 1.204171 BFGS: 390 16:44:23 -191.708271 1.211369 BFGS: 391 16:44:23 -191.708700 1.221101 BFGS: 392 16:44:23 -191.708937 1.228113 BFGS: 393 16:44:24 -191.709111 1.232677 BFGS: 394 16:44:24 -191.709265 1.234621 BFGS: 395 16:44:24 -191.709420 1.234098 BFGS: 396 16:44:24 -191.709555 1.231929 BFGS: 397 16:44:24 -191.709688 1.229716 BFGS: 398 16:44:24 -191.709846 1.228843 BFGS: 399 16:44:24 -191.710037 1.230692 BFGS: 400 16:44:24 -191.710228 1.235476 BFGS: 401 16:44:24 -191.710385 1.240828 BFGS: 402 16:44:24 -191.710519 1.244331 BFGS: 403 16:44:25 -191.710661 1.245024 BFGS: 404 16:44:25 -191.710817 1.242002 BFGS: 405 16:44:25 -191.710954 1.236014 BFGS: 406 16:44:25 -191.711037 1.230670 BFGS: 407 16:44:26 -191.711075 1.228517 BFGS: 408 16:44:26 -191.711092 1.228491 BFGS: 409 16:44:26 -191.711102 1.229198 BFGS: 410 16:44:26 -191.711106 1.229918 BFGS: 411 16:44:27 -191.711108 1.230522 BFGS: 412 16:44:27 -191.711109 1.230831 BFGS: 413 16:44:27 -191.711109 1.231148 BFGS: 414 16:44:27 -191.711109 1.231148 BFGS: 415 16:44:27 -191.711109 1.231144 BFGS: 416 16:44:27 -191.711109 1.231144 BFGS: 417 16:44:27 -191.711109 1.231140 BFGS: 418 16:44:27 -191.711109 1.231137 BFGS: 419 16:44:27 -191.711109 1.231130 BFGS: 420 16:44:27 -191.711109 1.231119 BFGS: 421 16:44:27 -191.711109 1.231102 BFGS: 422 16:44:28 -191.711109 1.231074 BFGS: 423 16:44:28 -191.711109 1.231027 BFGS: 424 16:44:28 -191.711110 1.230953 BFGS: 425 16:44:28 -191.711112 1.230831 BFGS: 426 16:44:28 -191.711118 1.230633 BFGS: 427 16:44:28 -191.711134 1.230306 BFGS: 428 16:44:28 -191.711174 1.229766 BFGS: 429 16:44:28 -191.711280 1.228858 BFGS: 430 16:44:28 -191.711558 1.227303 BFGS: 431 16:44:28 -191.712284 1.224559 BFGS: 432 16:44:28 -191.714184 1.219468 BFGS: 433 16:44:28 -191.719143 1.209987 BFGS: 434 16:44:28 -191.731923 1.190426 BFGS: 435 16:44:28 -191.764975 1.253196 BFGS: 436 16:44:28 -191.832247 1.422732 BFGS: 437 16:44:28 -191.907213 1.506678 BFGS: 438 16:44:28 -191.989426 1.542168 BFGS: 439 16:44:28 -192.077274 1.547195 BFGS: 440 16:44:28 -192.170605 1.529386 BFGS: 441 16:44:28 -192.266856 1.493523 BFGS: 442 16:44:28 -192.365442 1.442004 BFGS: 443 16:44:28 -192.464663 1.376595 BFGS: 444 16:44:28 -192.563979 1.298226 BFGS: 445 16:44:28 -192.661122 1.207935 BFGS: 446 16:44:28 -192.755349 1.105673 BFGS: 447 16:44:28 -192.844706 0.991984 BFGS: 448 16:44:28 -192.927869 0.866337 BFGS: 449 16:44:28 -193.002852 0.728394 BFGS: 450 16:44:28 -193.068443 0.575287 BFGS: 451 16:44:28 -193.119717 0.410508 BFGS: 452 16:44:28 -193.155637 0.222266 BFGS: 453 16:44:28 -193.169503 0.013651 BFGS: 454 16:44:28 -193.169557 0.008480 BFGS: 455 16:44:28 -193.169578 0.003849 BFGS: 456 16:44:28 -193.169582 0.002176 BFGS: 457 16:44:28 -193.169584 0.000711 BFGS: 458 16:44:28 -193.169584 0.000204 BFGS: 459 16:44:29 -193.169584 0.000047 BFGS: 460 16:44:29 -193.169584 0.000016 BFGS: 461 16:44:29 -193.169584 0.000002 BFGS: 462 16:44:29 -193.169584 0.000000 BFGS: 463 16:44:29 -193.169584 0.000000 BFGS: 464 16:44:29 -193.169584 0.000000 BFGS: 465 16:44:29 -193.169584 0.000000 Minimization converged after 465 steps. Maximum force component: 2.7602811105060555e-09 eV/Angstrom Maximum stress component: 6.211315756251876e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li'] basis = [[5.00000000e-01 6.25150251e-30 6.30626501e-30] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 3.14157693e-30] [2.87166560e-11 5.00000000e-01 5.00000000e-01] [1.73221206e-11 6.31356316e-30 0.00000000e+00] [1.00000000e+00 1.53419021e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.91336122e-01 7.30495862e-01 2.50000000e-01] [7.08663878e-01 2.69504138e-01 7.50000000e-01] [7.08663878e-01 7.30495862e-01 2.50000000e-01] [2.91336122e-01 2.69504138e-01 7.50000000e-01] [7.91336122e-01 2.30495862e-01 2.50000000e-01] [2.08663878e-01 7.69504138e-01 7.50000000e-01] [2.08663878e-01 2.30495862e-01 2.50000000e-01] [7.91336122e-01 7.69504138e-01 7.50000000e-01] [7.79568883e-17 7.17833022e-01 2.50000000e-01] [7.79568883e-17 2.82166978e-01 7.50000000e-01] [5.00000000e-01 2.17833022e-01 2.50000000e-01] [5.00000000e-01 7.82166978e-01 7.50000000e-01] [7.58894248e-01 9.05963773e-01 2.50000000e-01] [2.41105752e-01 9.40362270e-02 7.50000000e-01] [2.41105752e-01 9.05963773e-01 2.50000000e-01] [7.58894248e-01 9.40362270e-02 7.50000000e-01] [2.58894248e-01 4.05963773e-01 2.50000000e-01] [7.41105752e-01 5.94036227e-01 7.50000000e-01] [7.41105752e-01 4.05963773e-01 2.50000000e-01] [2.58894248e-01 5.94036227e-01 7.50000000e-01] [7.79568883e-17 1.15420726e-01 2.50000000e-01] [7.79568883e-17 8.84579274e-01 7.50000000e-01] [5.00000000e-01 6.15420726e-01 2.50000000e-01] [5.00000000e-01 3.84579274e-01 7.50000000e-01]] cellpar = Cell([11.763156595824722, 19.524833380783118, 4.642160699984462]) forces = [[ 7.35992766e-10 0.00000000e+00 0.00000000e+00] [-7.35992766e-10 0.00000000e+00 0.00000000e+00] [ 7.35992766e-10 0.00000000e+00 0.00000000e+00] [-7.35992766e-10 0.00000000e+00 0.00000000e+00] [-2.76028111e-09 0.00000000e+00 0.00000000e+00] [ 2.76028111e-09 0.00000000e+00 0.00000000e+00] [-2.76028111e-09 0.00000000e+00 0.00000000e+00] [ 2.76028111e-09 0.00000000e+00 0.00000000e+00] [-2.02269549e-09 -1.09773768e-09 4.72663570e-10] [ 2.02269549e-09 1.09773768e-09 4.72663570e-10] [ 2.02269549e-09 -1.09773768e-09 -4.72663570e-10] [-2.02269549e-09 1.09773768e-09 -4.72663570e-10] [-2.02269549e-09 -1.09773768e-09 4.72663570e-10] [ 2.02269549e-09 1.09773768e-09 4.72663570e-10] [ 2.02269549e-09 -1.09773768e-09 -4.72663570e-10] [-2.02269549e-09 1.09773768e-09 -4.72663570e-10] [ 0.00000000e+00 -1.30205446e-09 9.15504773e-31] [ 0.00000000e+00 1.30205446e-09 0.00000000e+00] [ 0.00000000e+00 -1.30205446e-09 0.00000000e+00] [ 0.00000000e+00 1.30205446e-09 0.00000000e+00] [ 1.59396305e-09 -4.98074775e-10 -1.25970421e-09] [-1.59396305e-09 4.98074775e-10 -1.25970421e-09] [-1.59396305e-09 -4.98074775e-10 1.25970421e-09] [ 1.59396305e-09 4.98074775e-10 1.25970421e-09] [ 1.59396305e-09 -4.98074775e-10 -1.25970421e-09] [-1.59396305e-09 4.98074775e-10 -1.25970421e-09] [-1.59396305e-09 -4.98074775e-10 1.25970421e-09] [ 1.59396305e-09 4.98074775e-10 1.25970421e-09] [ 0.00000000e+00 -8.20877400e-11 5.72190483e-32] [ 0.00000000e+00 8.20877400e-11 0.00000000e+00] [ 0.00000000e+00 -8.20877400e-11 1.14438097e-31] [ 0.00000000e+00 8.20877400e-11 0.00000000e+00]] stress = [-7.56685833e-12 -1.27291250e-11 -6.21131576e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.036549494000538 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A4B3C_oC32_20_2ac_bc_b, while relaxed is A4B3C_oC32_63_abg_cg_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.