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 15:44:57 201.191461 36.2514 BFGS: 1 15:44:57 176.651697 30.1447 BFGS: 2 15:44:57 160.661983 27.9735 BFGS: 3 15:44:57 147.295126 26.1717 BFGS: 4 15:44:57 135.597888 24.5343 BFGS: 5 15:44:57 124.748927 22.9425 BFGS: 6 15:44:57 115.039713 21.4369 BFGS: 7 15:44:57 106.582604 20.0573 BFGS: 8 15:44:58 98.922525 18.7686 BFGS: 9 15:44:58 91.798296 17.8445 BFGS: 10 15:44:58 85.309218 16.8941 BFGS: 11 15:44:58 79.619819 15.9748 BFGS: 12 15:44:58 74.608301 15.1060 BFGS: 13 15:44:58 70.155445 14.3003 BFGS: 14 15:44:58 66.157315 13.5541 BFGS: 15 15:44:58 62.528968 12.8685 BFGS: 16 15:44:58 59.202883 12.2353 BFGS: 17 15:44:58 56.124879 11.6600 BFGS: 18 15:44:58 53.256102 11.1254 BFGS: 19 15:44:58 50.566926 10.8320 BFGS: 20 15:44:58 48.034105 10.5813 BFGS: 21 15:44:59 45.636746 10.3315 BFGS: 22 15:44:59 43.360374 10.0782 BFGS: 23 15:44:59 41.191761 9.8254 BFGS: 24 15:44:59 39.119600 9.5732 BFGS: 25 15:44:59 37.137885 9.3241 BFGS: 26 15:44:59 35.239666 9.0766 BFGS: 27 15:44:59 33.420746 8.8347 BFGS: 28 15:44:59 31.676287 8.5936 BFGS: 29 15:44:59 30.002230 8.3565 BFGS: 30 15:44:59 28.394869 8.1237 BFGS: 31 15:44:59 26.850865 7.8954 BFGS: 32 15:44:59 25.367031 7.6776 BFGS: 33 15:44:59 23.942080 7.4585 BFGS: 34 15:44:59 22.571675 7.2443 BFGS: 35 15:45:00 21.253332 7.0354 BFGS: 36 15:45:00 19.984683 6.8316 BFGS: 37 15:45:00 18.763453 6.6332 BFGS: 38 15:45:00 17.587456 6.4401 BFGS: 39 15:45:00 16.454591 6.2524 BFGS: 40 15:45:00 15.362728 6.0676 BFGS: 41 15:45:00 14.308624 5.8956 BFGS: 42 15:45:00 13.292538 5.7237 BFGS: 43 15:45:00 12.311129 5.5557 BFGS: 44 15:45:00 11.363778 5.3927 BFGS: 45 15:45:00 10.448931 5.2345 BFGS: 46 15:45:00 9.565122 5.0810 BFGS: 47 15:45:00 8.709292 4.9358 BFGS: 48 15:45:01 7.888664 4.7908 BFGS: 49 15:45:01 7.101770 4.6512 BFGS: 50 15:45:01 6.346567 4.5166 BFGS: 51 15:45:01 5.621229 4.3865 BFGS: 52 15:45:01 4.924113 4.2608 BFGS: 53 15:45:01 4.253729 4.1392 BFGS: 54 15:45:01 3.608722 4.0213 BFGS: 55 15:45:01 2.987844 3.9070 BFGS: 56 15:45:01 2.389938 3.7961 BFGS: 57 15:45:01 1.813922 3.6885 BFGS: 58 15:45:01 1.258777 3.5840 BFGS: 59 15:45:01 0.723370 3.4824 BFGS: 60 15:45:01 0.207524 3.3840 BFGS: 61 15:45:02 -0.290438 3.2900 BFGS: 62 15:45:02 -0.771305 3.1967 BFGS: 63 15:45:02 -1.235750 3.1076 BFGS: 64 15:45:02 -1.684525 3.0454 BFGS: 65 15:45:02 -2.118408 2.9896 BFGS: 66 15:45:02 -2.538771 2.9280 BFGS: 67 15:45:02 -2.945309 2.8679 BFGS: 68 15:45:02 -3.338676 2.8087 BFGS: 69 15:45:02 -3.719480 2.7524 BFGS: 70 15:45:02 -4.088857 2.6984 BFGS: 71 15:45:02 -4.447141 2.6426 BFGS: 72 15:45:02 -4.794764 2.5859 BFGS: 73 15:45:02 -5.131559 2.5300 BFGS: 74 15:45:03 -5.457977 2.4747 BFGS: 75 15:45:03 -5.774424 2.4201 BFGS: 76 15:45:03 -6.081267 2.3661 BFGS: 77 15:45:03 -6.378841 2.3127 BFGS: 78 15:45:03 -6.667446 2.2598 BFGS: 79 15:45:03 -6.947587 2.2092 BFGS: 80 15:45:03 -7.219355 2.1572 BFGS: 81 15:45:03 -7.482881 2.1058 BFGS: 82 15:45:03 -7.738380 2.0550 BFGS: 83 15:45:03 -7.986067 2.0049 BFGS: 84 15:45:03 -8.226524 1.9551 BFGS: 85 15:45:03 -8.459546 1.9061 BFGS: 86 15:45:03 -8.685984 1.8589 BFGS: 87 15:45:03 -8.905400 1.8105 BFGS: 88 15:45:04 -9.118001 1.7656 BFGS: 89 15:45:04 -9.323579 1.7177 BFGS: 90 15:45:04 -9.522290 1.6705 BFGS: 91 15:45:04 -9.714304 1.6241 BFGS: 92 15:45:04 -9.899803 1.5782 BFGS: 93 15:45:04 -10.079448 1.5331 BFGS: 94 15:45:04 -10.252876 1.4885 BFGS: 95 15:45:04 -10.420185 1.4446 BFGS: 96 15:45:04 -10.581523 1.4012 BFGS: 97 15:45:04 -10.737321 1.3639 BFGS: 98 15:45:04 -10.887630 1.3211 BFGS: 99 15:45:04 -11.032315 1.2790 BFGS: 100 15:45:05 -11.171525 1.2376 BFGS: 101 15:45:05 -11.305406 1.1967 BFGS: 102 15:45:05 -11.434099 1.1565 BFGS: 103 15:45:05 -11.557737 1.1168 BFGS: 104 15:45:05 -11.676453 1.0778 BFGS: 105 15:45:05 -11.790375 1.0393 BFGS: 106 15:45:05 -11.899626 1.0015 BFGS: 107 15:45:05 -12.004328 0.9643 BFGS: 108 15:45:05 -12.104639 0.9288 BFGS: 109 15:45:05 -12.200849 0.8927 BFGS: 110 15:45:05 -12.292819 0.8570 BFGS: 111 15:45:05 -12.380867 0.8250 BFGS: 112 15:45:05 -12.464904 0.7908 BFGS: 113 15:45:06 -12.545027 0.7573 BFGS: 114 15:45:06 -12.621348 0.7244 BFGS: 115 15:45:06 -12.693974 0.6922 BFGS: 116 15:45:06 -12.763160 0.6635 BFGS: 117 15:45:06 -12.828978 0.6328 BFGS: 118 15:45:06 -12.891403 0.6028 BFGS: 119 15:45:06 -12.950538 0.5735 BFGS: 120 15:45:06 -13.006481 0.5451 BFGS: 121 15:45:06 -13.059344 0.5196 BFGS: 122 15:45:06 -13.109402 0.4972 BFGS: 123 15:45:06 -13.156636 0.4705 BFGS: 124 15:45:06 -13.201040 0.4447 BFGS: 125 15:45:06 -13.242711 0.4197 BFGS: 126 15:45:07 -13.281742 0.3955 BFGS: 127 15:45:07 -13.318226 0.3722 BFGS: 128 15:45:07 -13.352257 0.3497 BFGS: 129 15:45:07 -13.383927 0.3280 BFGS: 130 15:45:07 -13.413328 0.3071 BFGS: 131 15:45:07 -13.440551 0.2870 BFGS: 132 15:45:07 -13.465687 0.2677 BFGS: 133 15:45:07 -13.488830 0.2511 BFGS: 134 15:45:07 -13.510074 0.2472 BFGS: 135 15:45:07 -13.529815 0.2428 BFGS: 136 15:45:07 -13.547736 0.2380 BFGS: 137 15:45:08 -13.564003 0.2327 BFGS: 138 15:45:08 -13.578716 0.2269 BFGS: 139 15:45:08 -13.591984 0.2207 BFGS: 140 15:45:08 -13.603918 0.2139 BFGS: 141 15:45:08 -13.614638 0.2066 BFGS: 142 15:45:08 -13.624273 0.1987 BFGS: 143 15:45:08 -13.632970 0.1900 BFGS: 144 15:45:08 -13.640898 0.1807 BFGS: 145 15:45:08 -13.648255 0.1704 BFGS: 146 15:45:08 -13.655287 0.1591 BFGS: 147 15:45:08 -13.662489 0.1507 BFGS: 148 15:45:08 -13.669730 0.1673 BFGS: 149 15:45:08 -13.677796 0.1832 BFGS: 150 15:45:08 -13.687415 0.1980 BFGS: 151 15:45:09 -13.699740 0.2113 BFGS: 152 15:45:09 -13.717136 0.2215 BFGS: 153 15:45:09 -13.734819 0.2189 BFGS: 154 15:45:09 -13.746837 0.2049 BFGS: 155 15:45:09 -13.756886 0.1840 BFGS: 156 15:45:09 -13.764491 0.1726 BFGS: 157 15:45:09 -13.770201 0.1670 BFGS: 158 15:45:09 -13.774806 0.1565 BFGS: 159 15:45:09 -13.779024 0.1368 BFGS: 160 15:45:09 -13.783595 0.1364 BFGS: 161 15:45:09 -13.790717 0.1413 BFGS: 162 15:45:09 -13.801990 0.1347 BFGS: 163 15:45:10 -13.808931 0.1255 BFGS: 164 15:45:10 -13.814565 0.1164 BFGS: 165 15:45:10 -13.819495 0.1091 BFGS: 166 15:45:10 -13.823935 0.1102 BFGS: 167 15:45:10 -13.828034 0.1175 BFGS: 168 15:45:10 -13.831922 0.1253 BFGS: 169 15:45:10 -13.835772 0.1286 BFGS: 170 15:45:10 -13.839530 0.1350 BFGS: 171 15:45:10 -13.843366 0.1386 BFGS: 172 15:45:10 -13.847363 0.1400 BFGS: 173 15:45:10 -13.851576 0.1394 BFGS: 174 15:45:11 -13.856043 0.1368 BFGS: 175 15:45:11 -13.860782 0.1323 BFGS: 176 15:45:11 -13.865792 0.1259 BFGS: 177 15:45:11 -13.871037 0.1180 BFGS: 178 15:45:11 -13.876405 0.1097 BFGS: 179 15:45:11 -13.880145 0.1061 BFGS: 180 15:45:11 -13.882615 0.1022 BFGS: 181 15:45:11 -13.885984 0.0921 BFGS: 182 15:45:11 -13.889016 0.0903 BFGS: 183 15:45:11 -13.892783 0.0944 BFGS: 184 15:45:11 -13.898264 0.0917 BFGS: 185 15:45:11 -13.902909 0.0854 BFGS: 186 15:45:12 -13.906197 0.0798 BFGS: 187 15:45:12 -13.908971 0.0747 BFGS: 188 15:45:12 -13.911399 0.0699 BFGS: 189 15:45:12 -13.913541 0.0653 BFGS: 190 15:45:12 -13.915433 0.0651 BFGS: 191 15:45:12 -13.917103 0.0689 BFGS: 192 15:45:12 -13.918581 0.0746 BFGS: 193 15:45:12 -13.919898 0.0803 BFGS: 194 15:45:12 -13.921089 0.0858 BFGS: 195 15:45:12 -13.922194 0.0912 BFGS: 196 15:45:12 -13.923258 0.0965 BFGS: 197 15:45:13 -13.924332 0.1017 BFGS: 198 15:45:13 -13.925467 0.1067 BFGS: 199 15:45:13 -13.926716 0.1115 BFGS: 200 15:45:13 -13.928131 0.1161 BFGS: 201 15:45:13 -13.929759 0.1204 BFGS: 202 15:45:13 -13.931646 0.1244 BFGS: 203 15:45:13 -13.933836 0.1282 BFGS: 204 15:45:13 -13.936373 0.1315 BFGS: 205 15:45:13 -13.939305 0.1345 BFGS: 206 15:45:13 -13.942689 0.1369 BFGS: 207 15:45:13 -13.946604 0.1388 BFGS: 208 15:45:14 -13.951192 0.1398 BFGS: 209 15:45:14 -13.956443 0.1579 BFGS: 210 15:45:14 -13.961533 0.1829 BFGS: 211 15:45:14 -13.966996 0.2042 BFGS: 212 15:45:14 -13.973095 0.2221 BFGS: 213 15:45:14 -13.979939 0.2368 BFGS: 214 15:45:14 -13.987565 0.2485 BFGS: 215 15:45:14 -13.995968 0.2571 BFGS: 216 15:45:14 -14.005183 0.2615 BFGS: 217 15:45:14 -14.014836 0.2632 BFGS: 218 15:45:14 -14.025134 0.2596 BFGS: 219 15:45:14 -14.035749 0.2576 BFGS: 220 15:45:14 -14.046640 0.2476 BFGS: 221 15:45:15 -14.057705 0.2282 BFGS: 222 15:45:15 -14.068852 0.2135 BFGS: 223 15:45:15 -14.078321 0.2350 BFGS: 224 15:45:15 -14.085235 0.2412 BFGS: 225 15:45:15 -14.091619 0.2411 BFGS: 226 15:45:15 -14.098076 0.2385 BFGS: 227 15:45:15 -14.104748 0.2348 BFGS: 228 15:45:15 -14.111728 0.2307 BFGS: 229 15:45:15 -14.119074 0.2262 BFGS: 230 15:45:15 -14.126860 0.2217 BFGS: 231 15:45:15 -14.135037 0.2164 BFGS: 232 15:45:15 -14.142957 0.2123 BFGS: 233 15:45:16 -14.151664 0.2075 BFGS: 234 15:45:16 -14.160803 0.2026 BFGS: 235 15:45:16 -14.170400 0.1976 BFGS: 236 15:45:16 -14.180392 0.1924 BFGS: 237 15:45:16 -14.190748 0.1871 BFGS: 238 15:45:16 -14.201430 0.1818 BFGS: 239 15:45:16 -14.212400 0.1763 BFGS: 240 15:45:16 -14.223616 0.1707 BFGS: 241 15:45:16 -14.234700 0.1652 BFGS: 242 15:45:16 -14.245519 0.1563 BFGS: 243 15:45:16 -14.255236 0.1539 BFGS: 244 15:45:17 -14.264978 0.1507 BFGS: 245 15:45:17 -14.274425 0.1470 BFGS: 246 15:45:17 -14.283581 0.1430 BFGS: 247 15:45:17 -14.292439 0.1388 BFGS: 248 15:45:17 -14.300991 0.1344 BFGS: 249 15:45:17 -14.309229 0.1300 BFGS: 250 15:45:17 -14.317149 0.1255 BFGS: 251 15:45:17 -14.324744 0.1209 BFGS: 252 15:45:17 -14.332009 0.1178 BFGS: 253 15:45:18 -14.338937 0.1164 BFGS: 254 15:45:18 -14.345522 0.1150 BFGS: 255 15:45:18 -14.351757 0.1136 BFGS: 256 15:45:18 -14.357633 0.1122 BFGS: 257 15:45:18 -14.363142 0.1107 BFGS: 258 15:45:18 -14.368274 0.1093 BFGS: 259 15:45:18 -14.373020 0.1078 BFGS: 260 15:45:18 -14.377368 0.1063 BFGS: 261 15:45:18 -14.381308 0.1047 BFGS: 262 15:45:18 -14.384829 0.1032 BFGS: 263 15:45:18 -14.387921 0.1015 BFGS: 264 15:45:18 -14.390575 0.0999 BFGS: 265 15:45:19 -14.392782 0.0982 BFGS: 266 15:45:19 -14.394538 0.0964 BFGS: 267 15:45:19 -14.395847 0.0945 BFGS: 268 15:45:19 -14.397030 0.0924 BFGS: 269 15:45:19 -14.397939 0.0905 BFGS: 270 15:45:19 -14.398521 0.0883 BFGS: 271 15:45:19 -14.398922 0.0864 BFGS: 272 15:45:19 -14.399852 0.0826 BFGS: 273 15:45:19 -14.401711 0.0756 BFGS: 274 15:45:19 -14.405301 0.0620 BFGS: 275 15:45:19 -14.408687 0.0557 BFGS: 276 15:45:19 -14.410269 0.0604 BFGS: 277 15:45:19 -14.410947 0.0616 BFGS: 278 15:45:20 -14.411180 0.0611 BFGS: 279 15:45:20 -14.411391 0.0603 BFGS: 280 15:45:20 -14.411699 0.0593 BFGS: 281 15:45:20 -14.411919 0.0592 BFGS: 282 15:45:20 -14.412088 0.0597 BFGS: 283 15:45:20 -14.412293 0.0604 BFGS: 284 15:45:20 -14.412736 0.0611 BFGS: 285 15:45:20 -14.413736 0.0605 BFGS: 286 15:45:20 -14.415888 0.0557 BFGS: 287 15:45:20 -14.419535 0.0417 BFGS: 288 15:45:20 -14.422510 0.0271 BFGS: 289 15:45:20 -14.424722 0.0257 BFGS: 290 15:45:21 -14.425994 0.0201 BFGS: 291 15:45:21 -14.426189 0.0224 BFGS: 292 15:45:21 -14.426240 0.0221 BFGS: 293 15:45:21 -14.426273 0.0212 BFGS: 294 15:45:21 -14.426284 0.0209 BFGS: 295 15:45:21 -14.426292 0.0207 BFGS: 296 15:45:21 -14.426293 0.0208 BFGS: 297 15:45:21 -14.426298 0.0212 BFGS: 298 15:45:21 -14.426306 0.0216 BFGS: 299 15:45:21 -14.426329 0.0221 BFGS: 300 15:45:21 -14.426381 0.0225 BFGS: 301 15:45:22 -14.426505 0.0222 BFGS: 302 15:45:22 -14.426740 0.0213 BFGS: 303 15:45:22 -14.427046 0.0150 BFGS: 304 15:45:22 -14.427246 0.0056 BFGS: 305 15:45:22 -14.427294 0.0010 BFGS: 306 15:45:22 -14.427298 0.0002 BFGS: 307 15:45:22 -14.427298 0.0000 BFGS: 308 15:45:22 -14.427298 0.0000 BFGS: 309 15:45:22 -14.427298 0.0000 BFGS: 310 15:45:22 -14.427298 0.0000 BFGS: 311 15:45:22 -14.427298 0.0000 BFGS: 312 15:45:22 -14.427298 0.0000 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.