element(s): ['F', 'I'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.752', '1.5132576', '2.2066498', '0.3772821', '0.526946', '0.047678561', '0.63287572', '0.083643218', '0.52324267', '0.63297546'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'I'] representative atom coordinates = [[0.3772821 0.25 0.526946 ] [0.08364322 0.52324267 0.63297546] [0.04767856 0.25 0.63287572]] spacegroup = 62 cell = [[4.752, 0, 0], [0, 7.191, 0], [0, 0, 10.486]] ========================================= Step Time Energy fmax BFGS: 0 13:01:15 201.191461 36.251359 BFGS: 1 13:01:15 176.651697 30.144668 BFGS: 2 13:01:15 160.661983 27.973469 BFGS: 3 13:01:16 147.295126 26.171672 BFGS: 4 13:01:16 135.597888 24.534262 BFGS: 5 13:01:16 124.748927 22.942525 BFGS: 6 13:01:16 115.039713 21.436881 BFGS: 7 13:01:16 106.582604 20.057311 BFGS: 8 13:01:16 98.922525 18.768585 BFGS: 9 13:01:16 91.798296 17.844496 BFGS: 10 13:01:16 85.309218 16.894145 BFGS: 11 13:01:16 79.619819 15.974798 BFGS: 12 13:01:16 74.608301 15.105999 BFGS: 13 13:01:16 70.155445 14.300308 BFGS: 14 13:01:16 66.157315 13.554137 BFGS: 15 13:01:17 62.528968 12.868464 BFGS: 16 13:01:17 59.202883 12.235265 BFGS: 17 13:01:17 56.124879 11.659986 BFGS: 18 13:01:17 53.256102 11.125405 BFGS: 19 13:01:17 50.566926 10.832050 BFGS: 20 13:01:17 48.034105 10.581331 BFGS: 21 13:01:17 45.636746 10.331472 BFGS: 22 13:01:17 43.360374 10.078221 BFGS: 23 13:01:18 41.191761 9.825395 BFGS: 24 13:01:18 39.119600 9.573225 BFGS: 25 13:01:18 37.137885 9.324051 BFGS: 26 13:01:18 35.239666 9.076626 BFGS: 27 13:01:18 33.420746 8.834731 BFGS: 28 13:01:18 31.676287 8.593614 BFGS: 29 13:01:18 30.002230 8.356522 BFGS: 30 13:01:18 28.394869 8.123717 BFGS: 31 13:01:18 26.850865 7.895426 BFGS: 32 13:01:18 25.367031 7.677645 BFGS: 33 13:01:18 23.942080 7.458470 BFGS: 34 13:01:18 22.571675 7.244336 BFGS: 35 13:01:19 21.253332 7.035358 BFGS: 36 13:01:19 19.984683 6.831627 BFGS: 37 13:01:19 18.763453 6.633206 BFGS: 38 13:01:19 17.587456 6.440130 BFGS: 39 13:01:19 16.454591 6.252416 BFGS: 40 13:01:19 15.362728 6.067556 BFGS: 41 13:01:19 14.308624 5.895556 BFGS: 42 13:01:19 13.292538 5.723736 BFGS: 43 13:01:19 12.311129 5.555715 BFGS: 44 13:01:19 11.363778 5.392705 BFGS: 45 13:01:19 10.448931 5.234522 BFGS: 46 13:01:19 9.565122 5.080973 BFGS: 47 13:01:20 8.709292 4.935816 BFGS: 48 13:01:20 7.888664 4.790807 BFGS: 49 13:01:20 7.101770 4.651186 BFGS: 50 13:01:20 6.346567 4.516550 BFGS: 51 13:01:20 5.621229 4.386543 BFGS: 52 13:01:20 4.924113 4.260847 BFGS: 53 13:01:20 4.253729 4.139185 BFGS: 54 13:01:20 3.608722 4.021317 BFGS: 55 13:01:20 2.987844 3.907032 BFGS: 56 13:01:20 2.389938 3.796149 BFGS: 57 13:01:20 1.813922 3.688512 BFGS: 58 13:01:20 1.258777 3.583985 BFGS: 59 13:01:20 0.723370 3.482449 BFGS: 60 13:01:21 0.207524 3.383961 BFGS: 61 13:01:21 -0.290438 3.289985 BFGS: 62 13:01:21 -0.771305 3.196714 BFGS: 63 13:01:21 -1.235750 3.107569 BFGS: 64 13:01:21 -1.684525 3.045438 BFGS: 65 13:01:21 -2.118408 2.989552 BFGS: 66 13:01:21 -2.538771 2.928021 BFGS: 67 13:01:21 -2.945309 2.867880 BFGS: 68 13:01:21 -3.338676 2.808733 BFGS: 69 13:01:21 -3.719480 2.752377 BFGS: 70 13:01:21 -4.088857 2.698407 BFGS: 71 13:01:21 -4.447141 2.642613 BFGS: 72 13:01:21 -4.794764 2.585938 BFGS: 73 13:01:22 -5.131559 2.529995 BFGS: 74 13:01:22 -5.457977 2.474735 BFGS: 75 13:01:22 -5.774424 2.420114 BFGS: 76 13:01:22 -6.081267 2.366100 BFGS: 77 13:01:22 -6.378841 2.312665 BFGS: 78 13:01:22 -6.667446 2.259756 BFGS: 79 13:01:22 -6.947587 2.209167 BFGS: 80 13:01:22 -7.219355 2.157231 BFGS: 81 13:01:22 -7.482881 2.105843 BFGS: 82 13:01:22 -7.738380 2.055003 BFGS: 83 13:01:22 -7.986067 2.004901 BFGS: 84 13:01:22 -8.226524 1.955122 BFGS: 85 13:01:22 -8.459546 1.906091 BFGS: 86 13:01:23 -8.685984 1.858859 BFGS: 87 13:01:23 -8.905400 1.810471 BFGS: 88 13:01:23 -9.118001 1.765630 BFGS: 89 13:01:23 -9.323579 1.717731 BFGS: 90 13:01:23 -9.522290 1.670550 BFGS: 91 13:01:23 -9.714304 1.624063 BFGS: 92 13:01:23 -9.899803 1.578247 BFGS: 93 13:01:23 -10.079448 1.533065 BFGS: 94 13:01:23 -10.252876 1.488509 BFGS: 95 13:01:23 -10.420185 1.444573 BFGS: 96 13:01:23 -10.581523 1.401242 BFGS: 97 13:01:24 -10.737321 1.363856 BFGS: 98 13:01:24 -10.887630 1.321133 BFGS: 99 13:01:24 -11.032315 1.279040 BFGS: 100 13:01:24 -11.171525 1.237566 BFGS: 101 13:01:24 -11.305406 1.196704 BFGS: 102 13:01:24 -11.434099 1.156451 BFGS: 103 13:01:24 -11.557737 1.116805 BFGS: 104 13:01:24 -11.676453 1.077765 BFGS: 105 13:01:24 -11.790375 1.039336 BFGS: 106 13:01:24 -11.899626 1.001521 BFGS: 107 13:01:25 -12.004328 0.964326 BFGS: 108 13:01:25 -12.104639 0.928756 BFGS: 109 13:01:25 -12.200849 0.892695 BFGS: 110 13:01:25 -12.292819 0.857024 BFGS: 111 13:01:25 -12.380867 0.825021 BFGS: 112 13:01:25 -12.464904 0.790786 BFGS: 113 13:01:25 -12.545027 0.757258 BFGS: 114 13:01:25 -12.621348 0.724446 BFGS: 115 13:01:25 -12.693974 0.692150 BFGS: 116 13:01:25 -12.763160 0.663538 BFGS: 117 13:01:25 -12.828978 0.632778 BFGS: 118 13:01:25 -12.891403 0.602778 BFGS: 119 13:01:25 -12.950538 0.573548 BFGS: 120 13:01:26 -13.006481 0.545095 BFGS: 121 13:01:26 -13.059344 0.519636 BFGS: 122 13:01:26 -13.109402 0.497167 BFGS: 123 13:01:26 -13.156636 0.470498 BFGS: 124 13:01:26 -13.201040 0.444666 BFGS: 125 13:01:26 -13.242711 0.419670 BFGS: 126 13:01:26 -13.281742 0.395507 BFGS: 127 13:01:26 -13.318226 0.372173 BFGS: 128 13:01:26 -13.352257 0.349662 BFGS: 129 13:01:26 -13.383927 0.327969 BFGS: 130 13:01:26 -13.413328 0.307084 BFGS: 131 13:01:27 -13.440551 0.286999 BFGS: 132 13:01:27 -13.465687 0.267703 BFGS: 133 13:01:27 -13.488830 0.251127 BFGS: 134 13:01:27 -13.510074 0.247158 BFGS: 135 13:01:27 -13.529815 0.242773 BFGS: 136 13:01:27 -13.547736 0.237952 BFGS: 137 13:01:28 -13.564003 0.232684 BFGS: 138 13:01:28 -13.578716 0.226944 BFGS: 139 13:01:28 -13.591984 0.220706 BFGS: 140 13:01:28 -13.603918 0.213940 BFGS: 141 13:01:28 -13.614638 0.206607 BFGS: 142 13:01:28 -13.624273 0.198660 BFGS: 143 13:01:28 -13.632970 0.190037 BFGS: 144 13:01:29 -13.640898 0.180654 BFGS: 145 13:01:29 -13.648255 0.170395 BFGS: 146 13:01:29 -13.655287 0.159102 BFGS: 147 13:01:29 -13.662489 0.150730 BFGS: 148 13:01:29 -13.669730 0.167332 BFGS: 149 13:01:29 -13.677796 0.183152 BFGS: 150 13:01:29 -13.687415 0.197968 BFGS: 151 13:01:30 -13.699740 0.211281 BFGS: 152 13:01:30 -13.717136 0.221516 BFGS: 153 13:01:30 -13.734819 0.218877 BFGS: 154 13:01:30 -13.746837 0.204854 BFGS: 155 13:01:30 -13.756886 0.184036 BFGS: 156 13:01:30 -13.764491 0.172552 BFGS: 157 13:01:30 -13.770201 0.167020 BFGS: 158 13:01:30 -13.774806 0.156537 BFGS: 159 13:01:30 -13.779024 0.136759 BFGS: 160 13:01:30 -13.783595 0.136426 BFGS: 161 13:01:30 -13.790717 0.141285 BFGS: 162 13:01:30 -13.801990 0.134708 BFGS: 163 13:01:31 -13.808931 0.125477 BFGS: 164 13:01:31 -13.814565 0.116396 BFGS: 165 13:01:31 -13.819495 0.109107 BFGS: 166 13:01:31 -13.823935 0.110167 BFGS: 167 13:01:31 -13.828034 0.117472 BFGS: 168 13:01:31 -13.831922 0.125297 BFGS: 169 13:01:32 -13.835772 0.128600 BFGS: 170 13:01:32 -13.839530 0.134963 BFGS: 171 13:01:32 -13.843366 0.138579 BFGS: 172 13:01:32 -13.847363 0.139979 BFGS: 173 13:01:32 -13.851576 0.139366 BFGS: 174 13:01:32 -13.856043 0.136807 BFGS: 175 13:01:32 -13.860782 0.132317 BFGS: 176 13:01:32 -13.865792 0.125942 BFGS: 177 13:01:32 -13.871037 0.117955 BFGS: 178 13:01:33 -13.876405 0.109719 BFGS: 179 13:01:33 -13.880145 0.106064 BFGS: 180 13:01:33 -13.882615 0.102232 BFGS: 181 13:01:33 -13.885984 0.092116 BFGS: 182 13:01:33 -13.889016 0.090316 BFGS: 183 13:01:33 -13.892783 0.094353 BFGS: 184 13:01:33 -13.898264 0.091740 BFGS: 185 13:01:33 -13.902909 0.085372 BFGS: 186 13:01:33 -13.906197 0.079822 BFGS: 187 13:01:33 -13.908971 0.074709 BFGS: 188 13:01:33 -13.911399 0.069890 BFGS: 189 13:01:33 -13.913541 0.065288 BFGS: 190 13:01:33 -13.915433 0.065102 BFGS: 191 13:01:33 -13.917103 0.068874 BFGS: 192 13:01:34 -13.918581 0.074613 BFGS: 193 13:01:34 -13.919898 0.080260 BFGS: 194 13:01:34 -13.921089 0.085804 BFGS: 195 13:01:34 -13.922194 0.091235 BFGS: 196 13:01:34 -13.923258 0.096538 BFGS: 197 13:01:34 -13.924332 0.101693 BFGS: 198 13:01:34 -13.925467 0.106681 BFGS: 199 13:01:34 -13.926716 0.111477 BFGS: 200 13:01:34 -13.928131 0.116056 BFGS: 201 13:01:34 -13.929759 0.120389 BFGS: 202 13:01:34 -13.931646 0.124444 BFGS: 203 13:01:34 -13.933836 0.128180 BFGS: 204 13:01:34 -13.936373 0.131550 BFGS: 205 13:01:35 -13.939305 0.134492 BFGS: 206 13:01:35 -13.942689 0.136930 BFGS: 207 13:01:35 -13.946604 0.138758 BFGS: 208 13:01:35 -13.951192 0.139819 BFGS: 209 13:01:35 -13.956443 0.157876 BFGS: 210 13:01:35 -13.961533 0.182864 BFGS: 211 13:01:35 -13.966996 0.204208 BFGS: 212 13:01:35 -13.973095 0.222121 BFGS: 213 13:01:35 -13.979939 0.236839 BFGS: 214 13:01:35 -13.987565 0.248495 BFGS: 215 13:01:35 -13.995968 0.257090 BFGS: 216 13:01:35 -14.005183 0.261519 BFGS: 217 13:01:35 -14.014836 0.263186 BFGS: 218 13:01:36 -14.025134 0.259634 BFGS: 219 13:01:36 -14.035749 0.257610 BFGS: 220 13:01:36 -14.046640 0.247553 BFGS: 221 13:01:36 -14.057705 0.228161 BFGS: 222 13:01:36 -14.068852 0.213499 BFGS: 223 13:01:36 -14.078321 0.234963 BFGS: 224 13:01:36 -14.085235 0.241249 BFGS: 225 13:01:36 -14.091619 0.241081 BFGS: 226 13:01:36 -14.098076 0.238469 BFGS: 227 13:01:36 -14.104748 0.234821 BFGS: 228 13:01:36 -14.111728 0.230670 BFGS: 229 13:01:37 -14.119074 0.226247 BFGS: 230 13:01:37 -14.126860 0.221651 BFGS: 231 13:01:37 -14.135037 0.216418 BFGS: 232 13:01:37 -14.142957 0.212327 BFGS: 233 13:01:37 -14.151664 0.207510 BFGS: 234 13:01:37 -14.160803 0.202614 BFGS: 235 13:01:37 -14.170400 0.197557 BFGS: 236 13:01:37 -14.180392 0.192395 BFGS: 237 13:01:37 -14.190748 0.187128 BFGS: 238 13:01:37 -14.201430 0.181761 BFGS: 239 13:01:37 -14.212400 0.176295 BFGS: 240 13:01:38 -14.223616 0.170729 BFGS: 241 13:01:38 -14.234700 0.165218 BFGS: 242 13:01:38 -14.245519 0.156314 BFGS: 243 13:01:38 -14.255236 0.153895 BFGS: 244 13:01:38 -14.264978 0.150699 BFGS: 245 13:01:38 -14.274425 0.147016 BFGS: 246 13:01:38 -14.283581 0.143004 BFGS: 247 13:01:38 -14.292439 0.138777 BFGS: 248 13:01:39 -14.300991 0.134412 BFGS: 249 13:01:39 -14.309229 0.129961 BFGS: 250 13:01:39 -14.317149 0.125456 BFGS: 251 13:01:39 -14.324744 0.120916 BFGS: 252 13:01:39 -14.332009 0.117807 BFGS: 253 13:01:39 -14.338937 0.116421 BFGS: 254 13:01:39 -14.345522 0.115021 BFGS: 255 13:01:39 -14.351757 0.113607 BFGS: 256 13:01:39 -14.357633 0.112179 BFGS: 257 13:01:39 -14.363142 0.110735 BFGS: 258 13:01:39 -14.368274 0.109271 BFGS: 259 13:01:40 -14.373020 0.107786 BFGS: 260 13:01:40 -14.377368 0.106274 BFGS: 261 13:01:40 -14.381308 0.104734 BFGS: 262 13:01:40 -14.384829 0.103159 BFGS: 263 13:01:40 -14.387921 0.101545 BFGS: 264 13:01:40 -14.390575 0.099884 BFGS: 265 13:01:40 -14.392782 0.098165 BFGS: 266 13:01:40 -14.394538 0.096372 BFGS: 267 13:01:40 -14.395847 0.094468 BFGS: 268 13:01:40 -14.397030 0.092380 BFGS: 269 13:01:40 -14.397939 0.090459 BFGS: 270 13:01:40 -14.398521 0.088284 BFGS: 271 13:01:40 -14.398922 0.086445 BFGS: 272 13:01:41 -14.399852 0.082554 BFGS: 273 13:01:41 -14.401711 0.075552 BFGS: 274 13:01:41 -14.405301 0.061988 BFGS: 275 13:01:41 -14.408687 0.055718 BFGS: 276 13:01:41 -14.410269 0.060354 BFGS: 277 13:01:41 -14.410947 0.061555 BFGS: 278 13:01:41 -14.411180 0.061089 BFGS: 279 13:01:41 -14.411391 0.060309 BFGS: 280 13:01:41 -14.411699 0.059343 BFGS: 281 13:01:41 -14.411919 0.059231 BFGS: 282 13:01:41 -14.412088 0.059747 BFGS: 283 13:01:41 -14.412293 0.060427 BFGS: 284 13:01:41 -14.412736 0.061057 BFGS: 285 13:01:41 -14.413736 0.060502 BFGS: 286 13:01:42 -14.415888 0.055715 BFGS: 287 13:01:42 -14.419535 0.041731 BFGS: 288 13:01:42 -14.422510 0.027051 BFGS: 289 13:01:42 -14.424722 0.025715 BFGS: 290 13:01:42 -14.425994 0.020096 BFGS: 291 13:01:42 -14.426189 0.022421 BFGS: 292 13:01:42 -14.426240 0.022086 BFGS: 293 13:01:42 -14.426273 0.021235 BFGS: 294 13:01:42 -14.426284 0.020896 BFGS: 295 13:01:42 -14.426292 0.020689 BFGS: 296 13:01:42 -14.426293 0.020791 BFGS: 297 13:01:42 -14.426298 0.021189 BFGS: 298 13:01:42 -14.426306 0.021553 BFGS: 299 13:01:42 -14.426329 0.022127 BFGS: 300 13:01:43 -14.426381 0.022529 BFGS: 301 13:01:43 -14.426505 0.022172 BFGS: 302 13:01:43 -14.426740 0.021268 BFGS: 303 13:01:43 -14.427046 0.015001 BFGS: 304 13:01:43 -14.427246 0.005640 BFGS: 305 13:01:43 -14.427294 0.001038 BFGS: 306 13:01:43 -14.427298 0.000171 BFGS: 307 13:01:43 -14.427298 0.000020 BFGS: 308 13:01:43 -14.427298 0.000002 BFGS: 309 13:01:43 -14.427298 0.000001 BFGS: 310 13:01:43 -14.427298 0.000000 BFGS: 311 13:01:43 -14.427298 0.000000 BFGS: 312 13:01:43 -14.427298 0.000000 Minimization converged after 312 steps. Maximum force component: 3.0432806084196296e-09 eV/Angstrom Maximum stress component: 3.257563427026837e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I', 'I'] basis = [[0.25 0.25 0.35065767] [0.25 0.75 0.85065767] [0.75 0.75 0.64934233] [0.75 0.25 0.14934233] [0.25 0.47159224 0.69245854] [0.25 0.52840776 0.19245854] [0.75 0.97159224 0.30754146] [0.75 0.02840776 0.80754146] [0.75 0.52840776 0.30754146] [0.75 0.47159224 0.80754146] [0.25 0.02840776 0.69245854] [0.25 0.97159224 0.19245854] [0.75 0.25 0.53992805] [0.75 0.75 0.03992805] [0.25 0.75 0.46007195] [0.25 0.25 0.96007195]] cellpar = Cell([[5.981275522725969, -7.279391569200462e-36, 0.0], [-4.67618303182303e-35, 8.173916734605859, 0.0], [0.0, 0.0, 17.507648039054985]]) forces = [[-8.16737586e-10 -1.00751302e-31 -3.04328061e-09] [ 8.16737586e-10 -9.93994120e-46 -3.04328061e-09] [ 8.16737586e-10 1.00751302e-31 3.04328061e-09] [-8.16737586e-10 9.93994120e-46 3.04328061e-09] [-7.00317781e-11 2.28732334e-09 5.60921469e-10] [ 7.00317781e-11 -2.28732334e-09 5.60921469e-10] [ 7.00317781e-11 2.28732334e-09 -5.60921469e-10] [-7.00317781e-11 -2.28732334e-09 -5.60921469e-10] [ 7.00317781e-11 -2.28732334e-09 -5.60921469e-10] [-7.00317781e-11 2.28732334e-09 -5.60921469e-10] [-7.00317781e-11 -2.28732334e-09 5.60921469e-10] [ 7.00317781e-11 2.28732334e-09 5.60921469e-10] [-2.58897826e-09 -4.03005210e-31 -1.51632087e-09] [ 2.58897826e-09 -2.01502605e-31 -1.51632087e-09] [ 2.58897826e-09 -3.15086413e-45 1.51632087e-09] [-2.58897826e-09 2.01502605e-31 1.51632087e-09]] stress = [-1.64400479e-11 1.09420656e-11 -3.25756343e-11 0.00000000e+00 0.00000000e+00 -1.26056849e-34] energy per atom = -0.9017061102071937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_oP16_62_cd_c, while relaxed is A3B_oC16_63_cg_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.