element(s): ['I'] AFLOW prototype label: A_oF16_69_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9619', '1.5232671', '1.3446288', '0.67538927', '0.86986093'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['I'] representative atom coordinates = [[0. 0.17538927 0.36986093]] spacegroup = 69 cell = [[7.9619, 0, 0], [0, 12.1281, 0], [0, 0, 10.7058]] ========================================= Step Time Energy fmax BFGS: 0 16:53:20 139.385651 48.0595 BFGS: 1 16:53:20 132.731832 45.8710 BFGS: 2 16:53:20 127.856181 44.2989 BFGS: 3 16:53:20 123.239163 42.8190 BFGS: 4 16:53:20 118.696093 41.3635 BFGS: 5 16:53:20 114.185505 39.9172 BFGS: 6 16:53:20 109.697248 38.4765 BFGS: 7 16:53:20 105.229757 37.0412 BFGS: 8 16:53:20 100.784101 35.6121 BFGS: 9 16:53:20 96.842126 34.3453 BFGS: 10 16:53:20 93.307262 33.2097 BFGS: 11 16:53:20 90.099984 32.1800 BFGS: 12 16:53:20 87.161270 31.2377 BFGS: 13 16:53:20 84.446316 30.3683 BFGS: 14 16:53:20 81.920439 29.5607 BFGS: 15 16:53:21 79.556331 28.8061 BFGS: 16 16:53:21 77.332161 28.0975 BFGS: 17 16:53:21 75.230243 27.4290 BFGS: 18 16:53:21 73.236072 26.7959 BFGS: 19 16:53:21 71.337626 26.1943 BFGS: 20 16:53:21 69.524840 25.6208 BFGS: 21 16:53:21 67.789213 25.0727 BFGS: 22 16:53:21 66.123504 24.5475 BFGS: 23 16:53:21 64.521502 24.0432 BFGS: 24 16:53:21 62.977840 23.5580 BFGS: 25 16:53:21 61.487852 23.0903 BFGS: 26 16:53:21 60.047458 22.6388 BFGS: 27 16:53:21 58.653067 22.2022 BFGS: 28 16:53:21 57.301510 21.7796 BFGS: 29 16:53:22 55.989967 21.3699 BFGS: 30 16:53:22 54.715928 20.9724 BFGS: 31 16:53:22 53.477139 20.5862 BFGS: 32 16:53:22 52.271578 20.2107 BFGS: 33 16:53:22 51.097416 19.8453 BFGS: 34 16:53:22 49.952999 19.4894 BFGS: 35 16:53:22 48.836821 19.1426 BFGS: 36 16:53:22 47.747512 18.8043 BFGS: 37 16:53:22 46.683816 18.4742 BFGS: 38 16:53:22 45.644584 18.1519 BFGS: 39 16:53:22 44.628757 17.8370 BFGS: 40 16:53:22 43.635361 17.5292 BFGS: 41 16:53:22 42.663493 17.2282 BFGS: 42 16:53:23 41.712317 16.9337 BFGS: 43 16:53:23 40.781059 16.6455 BFGS: 44 16:53:23 39.868994 16.3634 BFGS: 45 16:53:23 38.975450 16.0870 BFGS: 46 16:53:23 38.099795 15.8163 BFGS: 47 16:53:23 37.241440 15.5509 BFGS: 48 16:53:23 36.399829 15.2908 BFGS: 49 16:53:23 35.574442 15.0358 BFGS: 50 16:53:23 34.764787 14.7857 BFGS: 51 16:53:23 33.970070 14.5420 BFGS: 52 16:53:23 33.191785 14.3020 BFGS: 53 16:53:23 32.427621 14.0663 BFGS: 54 16:53:23 31.677229 13.8349 BFGS: 55 16:53:23 30.940276 13.6075 BFGS: 56 16:53:24 30.216438 13.3841 BFGS: 57 16:53:24 29.505406 13.1646 BFGS: 58 16:53:24 28.806882 12.9490 BFGS: 59 16:53:24 28.120575 12.7371 BFGS: 60 16:53:24 27.446208 12.5288 BFGS: 61 16:53:24 26.783511 12.3242 BFGS: 62 16:53:24 26.132224 12.1230 BFGS: 63 16:53:24 25.492095 11.9252 BFGS: 64 16:53:24 24.862881 11.7308 BFGS: 65 16:53:24 24.244347 11.5396 BFGS: 66 16:53:24 23.636265 11.3516 BFGS: 67 16:53:24 23.038413 11.1667 BFGS: 68 16:53:24 22.450579 10.9849 BFGS: 69 16:53:24 21.872556 10.8060 BFGS: 70 16:53:24 21.304143 10.6301 BFGS: 71 16:53:25 20.745145 10.4570 BFGS: 72 16:53:25 20.195375 10.2867 BFGS: 73 16:53:25 19.654650 10.1191 BFGS: 74 16:53:25 19.122793 9.9542 BFGS: 75 16:53:25 18.599632 9.7919 BFGS: 76 16:53:25 18.085002 9.6322 BFGS: 77 16:53:25 17.578741 9.4749 BFGS: 78 16:53:25 17.080693 9.3201 BFGS: 79 16:53:25 16.590706 9.1677 BFGS: 80 16:53:25 16.108636 9.0176 BFGS: 81 16:53:25 15.634339 8.8699 BFGS: 82 16:53:25 15.167678 8.7243 BFGS: 83 16:53:25 14.708520 8.5810 BFGS: 84 16:53:25 14.256738 8.4398 BFGS: 85 16:53:26 13.812205 8.3006 BFGS: 86 16:53:26 13.374804 8.1636 BFGS: 87 16:53:26 12.944416 8.0285 BFGS: 88 16:53:26 12.520931 7.8954 BFGS: 89 16:53:26 12.104239 7.7643 BFGS: 90 16:53:26 11.694237 7.6350 BFGS: 91 16:53:26 11.290824 7.5075 BFGS: 92 16:53:26 10.893903 7.3819 BFGS: 93 16:53:26 10.503379 7.2580 BFGS: 94 16:53:26 10.119164 7.1358 BFGS: 95 16:53:26 9.741169 7.0154 BFGS: 96 16:53:26 9.369312 6.8965 BFGS: 97 16:53:26 9.003511 6.7793 BFGS: 98 16:53:26 8.643690 6.6637 BFGS: 99 16:53:27 8.289773 6.5496 BFGS: 100 16:53:27 7.941688 6.4371 BFGS: 101 16:53:27 7.599366 6.3261 BFGS: 102 16:53:27 7.262740 6.2165 BFGS: 103 16:53:27 6.931745 6.1083 BFGS: 104 16:53:27 6.606318 6.0016 BFGS: 105 16:53:27 6.286399 5.8963 BFGS: 106 16:53:27 5.971930 5.7923 BFGS: 107 16:53:27 5.662853 5.6896 BFGS: 108 16:53:27 5.359112 5.5883 BFGS: 109 16:53:27 5.060655 5.4883 BFGS: 110 16:53:27 4.767427 5.3895 BFGS: 111 16:53:27 4.479378 5.2920 BFGS: 112 16:53:27 4.196457 5.1958 BFGS: 113 16:53:28 3.918614 5.1008 BFGS: 114 16:53:28 3.645800 5.0069 BFGS: 115 16:53:28 3.377966 4.9143 BFGS: 116 16:53:28 3.115063 4.8229 BFGS: 117 16:53:28 2.857044 4.7326 BFGS: 118 16:53:28 2.603861 4.6435 BFGS: 119 16:53:28 2.355466 4.5556 BFGS: 120 16:53:28 2.111811 4.4687 BFGS: 121 16:53:28 1.872847 4.3830 BFGS: 122 16:53:28 1.638527 4.2985 BFGS: 123 16:53:28 1.408801 4.2150 BFGS: 124 16:53:28 1.183620 4.1327 BFGS: 125 16:53:28 0.962935 4.0514 BFGS: 126 16:53:28 0.746695 3.9713 BFGS: 127 16:53:28 0.534848 3.8922 BFGS: 128 16:53:29 0.327344 3.8142 BFGS: 129 16:53:29 0.124130 3.7373 BFGS: 130 16:53:29 -0.074847 3.6615 BFGS: 131 16:53:29 -0.269642 3.5868 BFGS: 132 16:53:29 -0.460307 3.5131 BFGS: 133 16:53:29 -0.646900 3.4404 BFGS: 134 16:53:29 -0.829475 3.3689 BFGS: 135 16:53:29 -1.008090 3.2984 BFGS: 136 16:53:29 -1.182802 3.2289 BFGS: 137 16:53:29 -1.353669 3.1605 BFGS: 138 16:53:29 -1.520749 3.0931 BFGS: 139 16:53:29 -1.684103 3.0267 BFGS: 140 16:53:29 -1.843789 2.9614 BFGS: 141 16:53:29 -1.999869 2.8972 BFGS: 142 16:53:29 -2.152402 2.8339 BFGS: 143 16:53:30 -2.301450 2.7717 BFGS: 144 16:53:30 -2.447073 2.7104 BFGS: 145 16:53:30 -2.589335 2.6503 BFGS: 146 16:53:30 -2.728781 2.5964 BFGS: 147 16:53:30 -2.865098 2.5376 BFGS: 148 16:53:30 -2.998188 2.4901 BFGS: 149 16:53:30 -3.128690 2.4451 BFGS: 150 16:53:30 -3.256204 2.3883 BFGS: 151 16:53:30 -3.380647 2.3326 BFGS: 152 16:53:30 -3.502083 2.2778 BFGS: 153 16:53:30 -3.620578 2.2241 BFGS: 154 16:53:30 -3.736197 2.1714 BFGS: 155 16:53:30 -3.849003 2.1196 BFGS: 156 16:53:30 -3.959060 2.0688 BFGS: 157 16:53:30 -4.066428 2.0189 BFGS: 158 16:53:31 -4.171170 1.9700 BFGS: 159 16:53:31 -4.273346 1.9220 BFGS: 160 16:53:31 -4.373022 1.8802 BFGS: 161 16:53:31 -4.470582 1.8396 BFGS: 162 16:53:31 -4.565723 1.7937 BFGS: 163 16:53:31 -4.658509 1.7486 BFGS: 164 16:53:31 -4.748995 1.7044 BFGS: 165 16:53:31 -4.837237 1.6611 BFGS: 166 16:53:31 -4.923287 1.6186 BFGS: 167 16:53:31 -5.007196 1.5769 BFGS: 168 16:53:31 -5.089015 1.5361 BFGS: 169 16:53:31 -5.168793 1.4960 BFGS: 170 16:53:31 -5.246579 1.4567 BFGS: 171 16:53:31 -5.322417 1.4182 BFGS: 172 16:53:31 -5.396355 1.3804 BFGS: 173 16:53:32 -5.468434 1.3434 BFGS: 174 16:53:32 -5.538699 1.3071 BFGS: 175 16:53:32 -5.607190 1.2715 BFGS: 176 16:53:32 -5.673947 1.2366 BFGS: 177 16:53:32 -5.739008 1.2023 BFGS: 178 16:53:32 -5.802411 1.1687 BFGS: 179 16:53:32 -5.864193 1.1358 BFGS: 180 16:53:32 -5.924386 1.1035 BFGS: 181 16:53:32 -5.983026 1.0718 BFGS: 182 16:53:32 -6.040144 1.0407 BFGS: 183 16:53:32 -6.095771 1.0103 BFGS: 184 16:53:32 -6.149936 0.9804 BFGS: 185 16:53:32 -6.202669 0.9511 BFGS: 186 16:53:32 -6.253996 0.9223 BFGS: 187 16:53:33 -6.303943 0.8941 BFGS: 188 16:53:33 -6.352535 0.8664 BFGS: 189 16:53:33 -6.399796 0.8393 BFGS: 190 16:53:33 -6.445748 0.8127 BFGS: 191 16:53:33 -6.490412 0.7866 BFGS: 192 16:53:33 -6.533810 0.7610 BFGS: 193 16:53:33 -6.575959 0.7358 BFGS: 194 16:53:33 -6.616878 0.7112 BFGS: 195 16:53:33 -6.656584 0.6870 BFGS: 196 16:53:33 -6.695093 0.6633 BFGS: 197 16:53:33 -6.732419 0.6400 BFGS: 198 16:53:33 -6.768578 0.6172 BFGS: 199 16:53:33 -6.803580 0.5948 BFGS: 200 16:53:33 -6.837439 0.5728 BFGS: 201 16:53:33 -6.870166 0.5513 BFGS: 202 16:53:34 -6.901771 0.5302 BFGS: 203 16:53:34 -6.932263 0.5094 BFGS: 204 16:53:34 -6.961650 0.4891 BFGS: 205 16:53:34 -6.989941 0.4691 BFGS: 206 16:53:34 -7.017143 0.4496 BFGS: 207 16:53:34 -7.043262 0.4304 BFGS: 208 16:53:34 -7.068302 0.4115 BFGS: 209 16:53:34 -7.092271 0.3931 BFGS: 210 16:53:34 -7.115171 0.3749 BFGS: 211 16:53:34 -7.137007 0.3572 BFGS: 212 16:53:34 -7.157781 0.3397 BFGS: 213 16:53:34 -7.177498 0.3226 BFGS: 214 16:53:34 -7.196159 0.3058 BFGS: 215 16:53:34 -7.213766 0.2893 BFGS: 216 16:53:34 -7.230320 0.2732 BFGS: 217 16:53:35 -7.245824 0.2573 BFGS: 218 16:53:35 -7.260277 0.2417 BFGS: 219 16:53:35 -7.273681 0.2264 BFGS: 220 16:53:35 -7.286035 0.2114 BFGS: 221 16:53:35 -7.297340 0.1966 BFGS: 222 16:53:35 -7.307596 0.1821 BFGS: 223 16:53:35 -7.316801 0.1678 BFGS: 224 16:53:35 -7.324956 0.1538 BFGS: 225 16:53:35 -7.332060 0.1399 BFGS: 226 16:53:35 -7.338111 0.1255 BFGS: 227 16:53:35 -7.343157 0.1133 BFGS: 228 16:53:35 -7.347185 0.1026 BFGS: 229 16:53:35 -7.350265 0.0989 BFGS: 230 16:53:35 -7.352617 0.0870 BFGS: 231 16:53:36 -7.354043 0.0915 BFGS: 232 16:53:36 -7.354539 0.0961 BFGS: 233 16:53:36 -7.354947 0.0977 BFGS: 234 16:53:36 -7.356814 0.1006 BFGS: 235 16:53:36 -7.359793 0.0997 BFGS: 236 16:53:36 -7.364128 0.0940 BFGS: 237 16:53:36 -7.369764 0.0829 BFGS: 238 16:53:36 -7.373894 0.0723 BFGS: 239 16:53:36 -7.377244 0.0619 BFGS: 240 16:53:36 -7.379997 0.0516 BFGS: 241 16:53:36 -7.382203 0.0412 BFGS: 242 16:53:36 -7.383876 0.0308 BFGS: 243 16:53:36 -7.385017 0.0229 BFGS: 244 16:53:36 -7.385629 0.0229 BFGS: 245 16:53:36 -7.385873 0.0220 BFGS: 246 16:53:37 -7.385955 0.0206 BFGS: 247 16:53:37 -7.386077 0.0200 BFGS: 248 16:53:37 -7.386293 0.0178 BFGS: 249 16:53:37 -7.386586 0.0151 BFGS: 250 16:53:37 -7.386876 0.0206 BFGS: 251 16:53:37 -7.375138 0.0865 BFGS: 252 16:53:37 -7.387136 0.0210 BFGS: 253 16:53:37 -7.387277 0.0204 BFGS: 254 16:53:37 -7.387710 0.0171 BFGS: 255 16:53:37 -7.387747 0.0156 BFGS: 256 16:53:37 -7.387791 0.0143 BFGS: 257 16:53:37 -7.387898 0.0139 BFGS: 258 16:53:37 -7.388077 0.0129 BFGS: 259 16:53:37 -7.388424 0.0106 BFGS: 260 16:53:37 -7.388960 0.0135 BFGS: 261 16:53:38 -7.389552 0.0194 BFGS: 262 16:53:38 -7.389878 0.0318 BFGS: 263 16:53:38 -7.389947 0.0354 BFGS: 264 16:53:38 -7.389962 0.0355 BFGS: 265 16:53:38 -7.389978 0.0352 BFGS: 266 16:53:38 -7.390019 0.0350 BFGS: 267 16:53:38 -7.390129 0.0352 BFGS: 268 16:53:38 -7.390459 0.0380 BFGS: 269 16:53:38 -7.391229 0.0463 BFGS: 270 16:53:38 -7.392100 0.0559 BFGS: 271 16:53:38 -7.393453 0.0667 BFGS: 272 16:53:38 -7.395699 0.0793 BFGS: 273 16:53:38 -7.399112 0.0937 BFGS: 274 16:53:38 -7.403870 0.1096 BFGS: 275 16:53:38 -7.410107 0.1269 BFGS: 276 16:53:39 -7.417943 0.1456 BFGS: 277 16:53:39 -7.427493 0.1656 BFGS: 278 16:53:39 -7.438871 0.1870 BFGS: 279 16:53:39 -7.452194 0.2097 BFGS: 280 16:53:39 -7.467578 0.2337 BFGS: 281 16:53:39 -7.485142 0.2589 BFGS: 282 16:53:39 -7.505000 0.2853 BFGS: 283 16:53:39 -7.527253 0.3125 BFGS: 284 16:53:39 -7.551988 0.3406 BFGS: 285 16:53:39 -7.579262 0.3644 BFGS: 286 16:53:39 -7.609998 0.3946 BFGS: 287 16:53:39 -7.643035 0.4237 BFGS: 288 16:53:39 -7.678355 0.4514 BFGS: 289 16:53:39 -7.715989 0.4777 BFGS: 290 16:53:39 -7.755795 0.5023 BFGS: 291 16:53:40 -7.797548 0.5248 BFGS: 292 16:53:40 -7.840971 0.5449 BFGS: 293 16:53:40 -7.885735 0.5623 BFGS: 294 16:53:40 -7.931476 0.5766 BFGS: 295 16:53:40 -7.977799 0.5879 BFGS: 296 16:53:40 -8.024293 0.5958 BFGS: 297 16:53:40 -8.070545 0.6006 BFGS: 298 16:53:40 -8.116144 0.6021 BFGS: 299 16:53:40 -8.160114 0.6002 BFGS: 300 16:53:40 -8.203329 0.5958 BFGS: 301 16:53:40 -8.245584 0.5891 BFGS: 302 16:53:40 -8.286796 0.5803 BFGS: 303 16:53:40 -8.326882 0.5696 BFGS: 304 16:53:40 -8.365776 0.5572 BFGS: 305 16:53:40 -8.403427 0.5433 BFGS: 306 16:53:41 -8.439787 0.5280 BFGS: 307 16:53:41 -8.474819 0.5115 BFGS: 308 16:53:41 -8.508488 0.4938 BFGS: 309 16:53:41 -8.540762 0.4751 BFGS: 310 16:53:41 -8.571609 0.4554 BFGS: 311 16:53:41 -8.601000 0.4348 BFGS: 312 16:53:41 -8.628903 0.4134 BFGS: 313 16:53:41 -8.655286 0.3911 BFGS: 314 16:53:41 -8.680116 0.3680 BFGS: 315 16:53:41 -8.703358 0.3441 BFGS: 316 16:53:41 -8.724973 0.3193 BFGS: 317 16:53:41 -8.744923 0.2938 BFGS: 318 16:53:41 -8.763143 0.2683 BFGS: 319 16:53:41 -8.779294 0.2452 BFGS: 320 16:53:41 -8.792451 0.2168 BFGS: 321 16:53:42 -8.805893 0.1879 BFGS: 322 16:53:42 -8.817061 0.1578 BFGS: 323 16:53:42 -8.826432 0.1267 BFGS: 324 16:53:42 -8.834039 0.1102 BFGS: 325 16:53:42 -8.839441 0.0782 BFGS: 326 16:53:42 -8.843706 0.0450 BFGS: 327 16:53:42 -8.846448 0.0371 BFGS: 328 16:53:42 -8.847767 0.0337 BFGS: 329 16:53:42 -8.848150 0.0320 BFGS: 330 16:53:42 -8.849177 0.0259 BFGS: 331 16:53:42 -8.849879 0.0196 BFGS: 332 16:53:42 -8.850642 0.0126 BFGS: 333 16:53:42 -8.851016 0.0077 BFGS: 334 16:53:42 -8.851111 0.0021 BFGS: 335 16:53:43 -8.851120 0.0006 BFGS: 336 16:53:43 -8.851120 0.0001 BFGS: 337 16:53:43 -8.851120 0.0000 BFGS: 338 16:53:43 -8.851120 0.0000 BFGS: 339 16:53:43 -8.851120 0.0000 BFGS: 340 16:53:43 -8.851120 0.0000 Minimization converged after 340 steps. Maximum force component: 6.774905461154323e-11 eV/Angstrom Maximum stress component: 3.67311923968467e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[0.00000000e+00 1.25000000e-01 2.50000000e-01] [3.48423717e-36 8.75000000e-01 2.50000000e-01] [2.44296155e-35 1.25000000e-01 7.50000000e-01] [0.00000000e+00 8.75000000e-01 7.50000000e-01] [1.40417048e-36 6.25000000e-01 7.50000000e-01] [0.00000000e+00 3.75000000e-01 7.50000000e-01] [4.56047181e-35 6.25000000e-01 2.50000000e-01] [0.00000000e+00 3.75000000e-01 2.50000000e-01] [5.00000000e-01 1.25000000e-01 7.50000000e-01] [5.00000000e-01 8.75000000e-01 7.50000000e-01] [5.00000000e-01 1.25000000e-01 2.50000000e-01] [5.00000000e-01 8.75000000e-01 2.50000000e-01] [5.00000000e-01 6.25000000e-01 2.50000000e-01] [5.00000000e-01 3.75000000e-01 2.50000000e-01] [5.00000000e-01 6.25000000e-01 7.50000000e-01] [5.00000000e-01 3.75000000e-01 7.50000000e-01]] cellpar = Cell([[10.317201730924575, 4.145564329557059e-52, -3.746358452836514e-38], [1.4210061893702112e-51, 20.63440346840319, -4.4303210029379385e-15], [-2.536279360255294e-37, -4.37973183422161e-15, 10.317201734402083]]) forces = [[-1.59930603e-48 6.77490546e-11 6.50573561e-11] [-1.59930603e-48 -6.77490546e-11 6.50573561e-11] [ 1.59930603e-48 6.77490546e-11 -6.50573561e-11] [ 1.59930603e-48 -6.77490546e-11 -6.50573561e-11] [-1.59930603e-48 6.77490546e-11 6.50573561e-11] [-1.59930603e-48 -6.77490546e-11 6.50573561e-11] [ 1.59930603e-48 6.77490546e-11 -6.50573561e-11] [ 1.59930603e-48 -6.77490546e-11 -6.50573561e-11] [-1.59930603e-48 6.77490546e-11 6.50573561e-11] [-1.59930603e-48 -6.77490546e-11 6.50573561e-11] [ 1.59930603e-48 6.77490546e-11 -6.50573561e-11] [ 1.59930603e-48 -6.77490546e-11 -6.50573561e-11] [-1.59930603e-48 6.77490546e-11 6.50573561e-11] [-1.59930603e-48 -6.77490546e-11 6.50573561e-11] [ 1.59930603e-48 6.77490546e-11 -6.50573561e-11] [ 1.59930603e-48 -6.77490546e-11 -6.50573561e-11]] stress = [-3.67311924e-11 -1.19487352e-11 -1.04325400e-11 -7.62279361e-27 -1.80932524e-36 -4.01750907e-52] energy per atom = -0.5531950248918769 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF16_69_m, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.