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_000 ==== 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 15:23:03 201.191461 36.251359 BFGS: 1 15:23:03 176.651697 30.144668 BFGS: 2 15:23:03 160.661983 27.973469 BFGS: 3 15:23:03 147.295126 26.171672 BFGS: 4 15:23:03 135.597888 24.534262 BFGS: 5 15:23:03 124.748927 22.942525 BFGS: 6 15:23:03 115.039713 21.436881 BFGS: 7 15:23:03 106.582604 20.057311 BFGS: 8 15:23:03 98.922525 18.768585 BFGS: 9 15:23:03 91.798296 17.844496 BFGS: 10 15:23:03 85.309218 16.894145 BFGS: 11 15:23:03 79.619819 15.974798 BFGS: 12 15:23:03 74.608301 15.105999 BFGS: 13 15:23:04 70.155445 14.300308 BFGS: 14 15:23:04 66.157315 13.554137 BFGS: 15 15:23:04 62.528968 12.868464 BFGS: 16 15:23:04 59.202883 12.235265 BFGS: 17 15:23:04 56.124879 11.659986 BFGS: 18 15:23:04 53.256102 11.125405 BFGS: 19 15:23:04 50.566926 10.832050 BFGS: 20 15:23:04 48.034105 10.581331 BFGS: 21 15:23:04 45.636746 10.331472 BFGS: 22 15:23:04 43.360374 10.078221 BFGS: 23 15:23:04 41.191761 9.825395 BFGS: 24 15:23:04 39.119600 9.573225 BFGS: 25 15:23:04 37.137885 9.324051 BFGS: 26 15:23:04 35.239666 9.076626 BFGS: 27 15:23:04 33.420746 8.834731 BFGS: 28 15:23:05 31.676287 8.593614 BFGS: 29 15:23:05 30.002230 8.356522 BFGS: 30 15:23:05 28.394869 8.123717 BFGS: 31 15:23:05 26.850865 7.895426 BFGS: 32 15:23:05 25.367031 7.677645 BFGS: 33 15:23:05 23.942080 7.458470 BFGS: 34 15:23:05 22.571675 7.244336 BFGS: 35 15:23:05 21.253332 7.035358 BFGS: 36 15:23:05 19.984683 6.831627 BFGS: 37 15:23:05 18.763453 6.633206 BFGS: 38 15:23:05 17.587456 6.440130 BFGS: 39 15:23:05 16.454591 6.252416 BFGS: 40 15:23:05 15.362728 6.067556 BFGS: 41 15:23:05 14.308624 5.895556 BFGS: 42 15:23:05 13.292538 5.723736 BFGS: 43 15:23:06 12.311129 5.555715 BFGS: 44 15:23:06 11.363778 5.392705 BFGS: 45 15:23:06 10.448931 5.234522 BFGS: 46 15:23:06 9.565122 5.080973 BFGS: 47 15:23:06 8.709292 4.935816 BFGS: 48 15:23:06 7.888664 4.790807 BFGS: 49 15:23:06 7.101770 4.651186 BFGS: 50 15:23:06 6.346567 4.516550 BFGS: 51 15:23:06 5.621229 4.386543 BFGS: 52 15:23:06 4.924113 4.260847 BFGS: 53 15:23:06 4.253729 4.139185 BFGS: 54 15:23:06 3.608722 4.021317 BFGS: 55 15:23:06 2.987844 3.907032 BFGS: 56 15:23:06 2.389938 3.796149 BFGS: 57 15:23:06 1.813922 3.688512 BFGS: 58 15:23:07 1.258777 3.583985 BFGS: 59 15:23:07 0.723370 3.482449 BFGS: 60 15:23:07 0.207524 3.383961 BFGS: 61 15:23:07 -0.290438 3.289985 BFGS: 62 15:23:07 -0.771305 3.196714 BFGS: 63 15:23:07 -1.235750 3.107569 BFGS: 64 15:23:07 -1.684525 3.045438 BFGS: 65 15:23:07 -2.118408 2.989552 BFGS: 66 15:23:07 -2.538771 2.928021 BFGS: 67 15:23:07 -2.945309 2.867880 BFGS: 68 15:23:07 -3.338676 2.808733 BFGS: 69 15:23:07 -3.719480 2.752377 BFGS: 70 15:23:07 -4.088857 2.698407 BFGS: 71 15:23:07 -4.447141 2.642613 BFGS: 72 15:23:07 -4.794764 2.585938 BFGS: 73 15:23:08 -5.131559 2.529995 BFGS: 74 15:23:08 -5.457977 2.474735 BFGS: 75 15:23:08 -5.774424 2.420114 BFGS: 76 15:23:08 -6.081267 2.366100 BFGS: 77 15:23:08 -6.378841 2.312665 BFGS: 78 15:23:08 -6.667446 2.259756 BFGS: 79 15:23:08 -6.947587 2.209167 BFGS: 80 15:23:08 -7.219355 2.157231 BFGS: 81 15:23:08 -7.482881 2.105843 BFGS: 82 15:23:08 -7.738380 2.055003 BFGS: 83 15:23:08 -7.986067 2.004901 BFGS: 84 15:23:08 -8.226524 1.955122 BFGS: 85 15:23:08 -8.459546 1.906091 BFGS: 86 15:23:08 -8.685984 1.858859 BFGS: 87 15:23:08 -8.905400 1.810471 BFGS: 88 15:23:09 -9.118001 1.765630 BFGS: 89 15:23:09 -9.323579 1.717731 BFGS: 90 15:23:09 -9.522290 1.670550 BFGS: 91 15:23:09 -9.714304 1.624063 BFGS: 92 15:23:09 -9.899803 1.578247 BFGS: 93 15:23:09 -10.079448 1.533065 BFGS: 94 15:23:09 -10.252876 1.488509 BFGS: 95 15:23:09 -10.420185 1.444573 BFGS: 96 15:23:09 -10.581523 1.401242 BFGS: 97 15:23:09 -10.737321 1.363856 BFGS: 98 15:23:09 -10.887630 1.321133 BFGS: 99 15:23:09 -11.032315 1.279040 BFGS: 100 15:23:09 -11.171525 1.237566 BFGS: 101 15:23:09 -11.305406 1.196704 BFGS: 102 15:23:09 -11.434099 1.156451 BFGS: 103 15:23:10 -11.557737 1.116805 BFGS: 104 15:23:10 -11.676453 1.077765 BFGS: 105 15:23:10 -11.790375 1.039336 BFGS: 106 15:23:10 -11.899626 1.001521 BFGS: 107 15:23:10 -12.004328 0.964326 BFGS: 108 15:23:10 -12.104639 0.928756 BFGS: 109 15:23:10 -12.200849 0.892695 BFGS: 110 15:23:10 -12.292819 0.857024 BFGS: 111 15:23:10 -12.380867 0.825021 BFGS: 112 15:23:10 -12.464904 0.790786 BFGS: 113 15:23:10 -12.545027 0.757258 BFGS: 114 15:23:10 -12.621348 0.724446 BFGS: 115 15:23:10 -12.693974 0.692150 BFGS: 116 15:23:10 -12.763160 0.663538 BFGS: 117 15:23:10 -12.828978 0.632778 BFGS: 118 15:23:11 -12.891403 0.602778 BFGS: 119 15:23:11 -12.950538 0.573548 BFGS: 120 15:23:11 -13.006481 0.545095 BFGS: 121 15:23:11 -13.059344 0.519636 BFGS: 122 15:23:11 -13.109402 0.497167 BFGS: 123 15:23:11 -13.156636 0.470498 BFGS: 124 15:23:11 -13.201040 0.444666 BFGS: 125 15:23:11 -13.242711 0.419670 BFGS: 126 15:23:11 -13.281742 0.395507 BFGS: 127 15:23:11 -13.318226 0.372173 BFGS: 128 15:23:11 -13.352257 0.349662 BFGS: 129 15:23:11 -13.383927 0.327969 BFGS: 130 15:23:11 -13.413328 0.307084 BFGS: 131 15:23:11 -13.440551 0.286999 BFGS: 132 15:23:11 -13.465687 0.267703 BFGS: 133 15:23:12 -13.488830 0.251127 BFGS: 134 15:23:12 -13.510074 0.247158 BFGS: 135 15:23:12 -13.529815 0.242773 BFGS: 136 15:23:12 -13.547736 0.237952 BFGS: 137 15:23:12 -13.564003 0.232684 BFGS: 138 15:23:12 -13.578716 0.226944 BFGS: 139 15:23:12 -13.591984 0.220706 BFGS: 140 15:23:12 -13.603918 0.213940 BFGS: 141 15:23:12 -13.614638 0.206607 BFGS: 142 15:23:12 -13.624273 0.198660 BFGS: 143 15:23:12 -13.632970 0.190037 BFGS: 144 15:23:12 -13.640898 0.180654 BFGS: 145 15:23:12 -13.648255 0.170395 BFGS: 146 15:23:12 -13.655287 0.159102 BFGS: 147 15:23:12 -13.662489 0.150730 BFGS: 148 15:23:13 -13.669730 0.167332 BFGS: 149 15:23:13 -13.677796 0.183152 BFGS: 150 15:23:13 -13.687415 0.197968 BFGS: 151 15:23:13 -13.699740 0.211281 BFGS: 152 15:23:13 -13.717136 0.221516 BFGS: 153 15:23:13 -13.734819 0.218877 BFGS: 154 15:23:13 -13.746837 0.204854 BFGS: 155 15:23:13 -13.756886 0.184036 BFGS: 156 15:23:13 -13.764491 0.172552 BFGS: 157 15:23:13 -13.770201 0.167020 BFGS: 158 15:23:13 -13.774806 0.156537 BFGS: 159 15:23:13 -13.779024 0.136759 BFGS: 160 15:23:13 -13.783595 0.136426 BFGS: 161 15:23:13 -13.790717 0.141285 BFGS: 162 15:23:13 -13.801990 0.134708 BFGS: 163 15:23:14 -13.808931 0.125477 BFGS: 164 15:23:14 -13.814565 0.116396 BFGS: 165 15:23:14 -13.819495 0.109107 BFGS: 166 15:23:14 -13.823935 0.110167 BFGS: 167 15:23:14 -13.828034 0.117472 BFGS: 168 15:23:14 -13.831922 0.125297 BFGS: 169 15:23:14 -13.835772 0.128600 BFGS: 170 15:23:14 -13.839530 0.134963 BFGS: 171 15:23:14 -13.843366 0.138579 BFGS: 172 15:23:14 -13.847363 0.139979 BFGS: 173 15:23:14 -13.851576 0.139366 BFGS: 174 15:23:14 -13.856043 0.136807 BFGS: 175 15:23:14 -13.860782 0.132317 BFGS: 176 15:23:14 -13.865792 0.125942 BFGS: 177 15:23:14 -13.871037 0.117955 BFGS: 178 15:23:15 -13.876405 0.109719 BFGS: 179 15:23:15 -13.880145 0.106064 BFGS: 180 15:23:15 -13.882615 0.102232 BFGS: 181 15:23:15 -13.885984 0.092116 BFGS: 182 15:23:15 -13.889016 0.090316 BFGS: 183 15:23:15 -13.892783 0.094353 BFGS: 184 15:23:15 -13.898264 0.091740 BFGS: 185 15:23:15 -13.902909 0.085372 BFGS: 186 15:23:15 -13.906197 0.079822 BFGS: 187 15:23:15 -13.908971 0.074709 BFGS: 188 15:23:15 -13.911399 0.069890 BFGS: 189 15:23:15 -13.913541 0.065288 BFGS: 190 15:23:15 -13.915433 0.065102 BFGS: 191 15:23:15 -13.917103 0.068874 BFGS: 192 15:23:16 -13.918581 0.074613 BFGS: 193 15:23:16 -13.919898 0.080260 BFGS: 194 15:23:16 -13.921089 0.085804 BFGS: 195 15:23:16 -13.922194 0.091235 BFGS: 196 15:23:16 -13.923258 0.096538 BFGS: 197 15:23:16 -13.924332 0.101693 BFGS: 198 15:23:16 -13.925467 0.106681 BFGS: 199 15:23:16 -13.926716 0.111477 BFGS: 200 15:23:16 -13.928131 0.116056 BFGS: 201 15:23:16 -13.929759 0.120389 BFGS: 202 15:23:16 -13.931646 0.124444 BFGS: 203 15:23:16 -13.933836 0.128180 BFGS: 204 15:23:16 -13.936373 0.131550 BFGS: 205 15:23:16 -13.939305 0.134492 BFGS: 206 15:23:17 -13.942689 0.136930 BFGS: 207 15:23:17 -13.946604 0.138758 BFGS: 208 15:23:17 -13.951192 0.139819 BFGS: 209 15:23:17 -13.956443 0.157876 BFGS: 210 15:23:17 -13.961533 0.182864 BFGS: 211 15:23:17 -13.966996 0.204208 BFGS: 212 15:23:17 -13.973095 0.222121 BFGS: 213 15:23:17 -13.979939 0.236839 BFGS: 214 15:23:17 -13.987565 0.248495 BFGS: 215 15:23:17 -13.995968 0.257090 BFGS: 216 15:23:17 -14.005183 0.261519 BFGS: 217 15:23:17 -14.014836 0.263186 BFGS: 218 15:23:17 -14.025134 0.259634 BFGS: 219 15:23:17 -14.035749 0.257610 BFGS: 220 15:23:18 -14.046640 0.247553 BFGS: 221 15:23:18 -14.057705 0.228161 BFGS: 222 15:23:18 -14.068852 0.213499 BFGS: 223 15:23:18 -14.078321 0.234963 BFGS: 224 15:23:18 -14.085235 0.241249 BFGS: 225 15:23:18 -14.091619 0.241081 BFGS: 226 15:23:18 -14.098076 0.238469 BFGS: 227 15:23:18 -14.104748 0.234821 BFGS: 228 15:23:18 -14.111728 0.230670 BFGS: 229 15:23:18 -14.119074 0.226247 BFGS: 230 15:23:18 -14.126860 0.221651 BFGS: 231 15:23:18 -14.135037 0.216418 BFGS: 232 15:23:18 -14.142957 0.212327 BFGS: 233 15:23:18 -14.151664 0.207510 BFGS: 234 15:23:18 -14.160803 0.202614 BFGS: 235 15:23:19 -14.170400 0.197557 BFGS: 236 15:23:19 -14.180392 0.192395 BFGS: 237 15:23:19 -14.190748 0.187128 BFGS: 238 15:23:19 -14.201430 0.181761 BFGS: 239 15:23:19 -14.212400 0.176295 BFGS: 240 15:23:19 -14.223616 0.170729 BFGS: 241 15:23:19 -14.234700 0.165218 BFGS: 242 15:23:19 -14.245519 0.156314 BFGS: 243 15:23:19 -14.255236 0.153895 BFGS: 244 15:23:19 -14.264978 0.150699 BFGS: 245 15:23:19 -14.274425 0.147016 BFGS: 246 15:23:19 -14.283581 0.143004 BFGS: 247 15:23:19 -14.292439 0.138777 BFGS: 248 15:23:19 -14.300991 0.134412 BFGS: 249 15:23:20 -14.309229 0.129961 BFGS: 250 15:23:20 -14.317149 0.125456 BFGS: 251 15:23:20 -14.324744 0.120916 BFGS: 252 15:23:20 -14.332009 0.117807 BFGS: 253 15:23:20 -14.338937 0.116421 BFGS: 254 15:23:20 -14.345522 0.115021 BFGS: 255 15:23:20 -14.351757 0.113607 BFGS: 256 15:23:20 -14.357633 0.112179 BFGS: 257 15:23:20 -14.363142 0.110735 BFGS: 258 15:23:20 -14.368274 0.109271 BFGS: 259 15:23:20 -14.373020 0.107786 BFGS: 260 15:23:20 -14.377368 0.106274 BFGS: 261 15:23:20 -14.381308 0.104734 BFGS: 262 15:23:20 -14.384829 0.103159 BFGS: 263 15:23:21 -14.387921 0.101545 BFGS: 264 15:23:21 -14.390575 0.099884 BFGS: 265 15:23:21 -14.392782 0.098165 BFGS: 266 15:23:21 -14.394538 0.096372 BFGS: 267 15:23:21 -14.395847 0.094468 BFGS: 268 15:23:21 -14.397030 0.092380 BFGS: 269 15:23:21 -14.397939 0.090459 BFGS: 270 15:23:21 -14.398521 0.088284 BFGS: 271 15:23:21 -14.398922 0.086445 BFGS: 272 15:23:21 -14.399852 0.082554 BFGS: 273 15:23:21 -14.401711 0.075552 BFGS: 274 15:23:21 -14.405301 0.061988 BFGS: 275 15:23:22 -14.408687 0.055718 BFGS: 276 15:23:22 -14.410269 0.060354 BFGS: 277 15:23:22 -14.410947 0.061555 BFGS: 278 15:23:22 -14.411180 0.061089 BFGS: 279 15:23:22 -14.411391 0.060309 BFGS: 280 15:23:22 -14.411699 0.059343 BFGS: 281 15:23:22 -14.411919 0.059231 BFGS: 282 15:23:22 -14.412088 0.059747 BFGS: 283 15:23:22 -14.412293 0.060427 BFGS: 284 15:23:22 -14.412736 0.061057 BFGS: 285 15:23:22 -14.413736 0.060502 BFGS: 286 15:23:22 -14.415888 0.055715 BFGS: 287 15:23:22 -14.419535 0.041731 BFGS: 288 15:23:23 -14.422510 0.027051 BFGS: 289 15:23:23 -14.424722 0.025715 BFGS: 290 15:23:23 -14.425994 0.020096 BFGS: 291 15:23:23 -14.426189 0.022421 BFGS: 292 15:23:23 -14.426240 0.022086 BFGS: 293 15:23:23 -14.426273 0.021235 BFGS: 294 15:23:23 -14.426284 0.020896 BFGS: 295 15:23:23 -14.426292 0.020689 BFGS: 296 15:23:23 -14.426293 0.020791 BFGS: 297 15:23:23 -14.426298 0.021189 BFGS: 298 15:23:23 -14.426306 0.021553 BFGS: 299 15:23:23 -14.426329 0.022127 BFGS: 300 15:23:23 -14.426381 0.022529 BFGS: 301 15:23:23 -14.426505 0.022172 BFGS: 302 15:23:23 -14.426740 0.021268 BFGS: 303 15:23:24 -14.427046 0.015001 BFGS: 304 15:23:24 -14.427246 0.005640 BFGS: 305 15:23:24 -14.427294 0.001038 BFGS: 306 15:23:24 -14.427298 0.000171 BFGS: 307 15:23:24 -14.427298 0.000020 BFGS: 308 15:23:24 -14.427298 0.000002 BFGS: 309 15:23:24 -14.427298 0.000001 BFGS: 310 15:23:24 -14.427298 0.000000 BFGS: 311 15:23:24 -14.427298 0.000000 BFGS: 312 15:23:24 -14.427298 0.000000 Minimization converged after 312 steps. Maximum force component: 3.0432807775551685e-09 eV/Angstrom Maximum stress component: 3.257560002801793e-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([[5.981275522725971, 1.7010159218961987e-35, 0.0], [-2.4268248253635495e-35, 8.173916734605857, 0.0], [0.0, 0.0, 17.50764803905499]]) forces = [[-8.16736612e-10 -6.29695640e-32 -3.04328078e-09] [ 8.16736612e-10 2.51878256e-32 -3.04328078e-09] [ 8.16736612e-10 5.03756512e-32 3.04328078e-09] [-8.16736612e-10 -2.53846055e-32 3.04328078e-09] [-7.00310551e-11 2.28732278e-09 5.60920966e-10] [ 7.00310551e-11 -2.28732278e-09 5.60920966e-10] [ 7.00310551e-11 2.28732278e-09 -5.60920966e-10] [-7.00310551e-11 -2.28732278e-09 -5.60920966e-10] [ 7.00310551e-11 -2.28732278e-09 -5.60920966e-10] [-7.00310551e-11 2.28732278e-09 -5.60920966e-10] [-7.00310551e-11 -2.28732278e-09 5.60920966e-10] [ 7.00310551e-11 2.28732278e-09 5.60920966e-10] [-2.58897875e-09 -1.00751302e-31 -1.51631846e-09] [ 2.58897875e-09 -1.00751302e-31 -1.51631846e-09] [ 2.58897875e-09 1.00751302e-31 1.51631846e-09] [-2.58897875e-09 -7.36280089e-45 1.51631846e-09]] stress = [-1.64400091e-11 1.09420540e-11 -3.25756000e-11 0.00000000e+00 0.00000000e+00 1.57571061e-35] energy per atom = -0.901706110207193 =============================================== 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.