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_001 ==== 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 14:05:59 139.385651 48.059500 BFGS: 1 14:06:00 132.731832 45.870972 BFGS: 2 14:06:01 127.856181 44.298909 BFGS: 3 14:06:02 123.239163 42.818968 BFGS: 4 14:06:02 118.696093 41.363467 BFGS: 5 14:06:02 114.185505 39.917152 BFGS: 6 14:06:03 109.697248 38.476490 BFGS: 7 14:06:03 105.229757 37.041173 BFGS: 8 14:06:03 100.784101 35.612056 BFGS: 9 14:06:04 96.842126 34.345302 BFGS: 10 14:06:04 93.307262 33.209670 BFGS: 11 14:06:05 90.099984 32.180043 BFGS: 12 14:06:05 87.161270 31.237679 BFGS: 13 14:06:06 84.446316 30.368271 BFGS: 14 14:06:06 81.920439 29.560685 BFGS: 15 14:06:06 79.556331 28.806106 BFGS: 16 14:06:07 77.332161 28.097454 BFGS: 17 14:06:07 75.230243 27.428964 BFGS: 18 14:06:07 73.236072 26.795892 BFGS: 19 14:06:08 71.337626 26.194287 BFGS: 20 14:06:08 69.524840 25.620831 BFGS: 21 14:06:08 67.789213 25.072714 BFGS: 22 14:06:08 66.123504 24.547534 BFGS: 23 14:06:08 64.521502 24.043228 BFGS: 24 14:06:09 62.977840 23.558008 BFGS: 25 14:06:09 61.487852 23.090318 BFGS: 26 14:06:09 60.047458 22.638797 BFGS: 27 14:06:09 58.653067 22.202243 BFGS: 28 14:06:09 57.301510 21.779598 BFGS: 29 14:06:09 55.989967 21.369918 BFGS: 30 14:06:10 54.715928 20.972363 BFGS: 31 14:06:10 53.477139 20.586181 BFGS: 32 14:06:10 52.271578 20.210694 BFGS: 33 14:06:11 51.097416 19.845293 BFGS: 34 14:06:11 49.952999 19.489425 BFGS: 35 14:06:11 48.836821 19.142587 BFGS: 36 14:06:12 47.747512 18.804325 BFGS: 37 14:06:12 46.683816 18.474220 BFGS: 38 14:06:13 45.644584 18.151891 BFGS: 39 14:06:13 44.628757 17.836986 BFGS: 40 14:06:14 43.635361 17.529184 BFGS: 41 14:06:14 42.663493 17.228185 BFGS: 42 14:06:15 41.712317 16.933714 BFGS: 43 14:06:15 40.781059 16.645516 BFGS: 44 14:06:15 39.868994 16.363354 BFGS: 45 14:06:15 38.975450 16.087005 BFGS: 46 14:06:15 38.099795 15.816263 BFGS: 47 14:06:16 37.241440 15.550936 BFGS: 48 14:06:16 36.399829 15.290841 BFGS: 49 14:06:17 35.574442 15.035810 BFGS: 50 14:06:17 34.764787 14.785682 BFGS: 51 14:06:17 33.970070 14.542004 BFGS: 52 14:06:18 33.191785 14.302032 BFGS: 53 14:06:18 32.427621 14.066345 BFGS: 54 14:06:18 31.677229 13.834854 BFGS: 55 14:06:19 30.940276 13.607464 BFGS: 56 14:06:19 30.216438 13.384083 BFGS: 57 14:06:19 29.505406 13.164619 BFGS: 58 14:06:19 28.806882 12.948982 BFGS: 59 14:06:20 28.120575 12.737084 BFGS: 60 14:06:20 27.446208 12.528839 BFGS: 61 14:06:20 26.783511 12.324165 BFGS: 62 14:06:20 26.132224 12.122979 BFGS: 63 14:06:20 25.492095 11.925204 BFGS: 64 14:06:21 24.862881 11.730762 BFGS: 65 14:06:21 24.244347 11.539579 BFGS: 66 14:06:21 23.636265 11.351582 BFGS: 67 14:06:21 23.038413 11.166701 BFGS: 68 14:06:21 22.450579 10.984867 BFGS: 69 14:06:22 21.872556 10.806012 BFGS: 70 14:06:22 21.304143 10.630071 BFGS: 71 14:06:22 20.745145 10.456981 BFGS: 72 14:06:22 20.195375 10.286679 BFGS: 73 14:06:22 19.654650 10.119105 BFGS: 74 14:06:22 19.122793 9.954198 BFGS: 75 14:06:22 18.599632 9.791902 BFGS: 76 14:06:22 18.085002 9.632160 BFGS: 77 14:06:22 17.578741 9.474916 BFGS: 78 14:06:23 17.080693 9.320116 BFGS: 79 14:06:23 16.590706 9.167707 BFGS: 80 14:06:23 16.108636 9.017637 BFGS: 81 14:06:23 15.634339 8.869856 BFGS: 82 14:06:23 15.167678 8.724314 BFGS: 83 14:06:23 14.708520 8.580962 BFGS: 84 14:06:23 14.256738 8.439754 BFGS: 85 14:06:23 13.812205 8.300642 BFGS: 86 14:06:24 13.374804 8.163581 BFGS: 87 14:06:24 12.944416 8.028528 BFGS: 88 14:06:24 12.520931 7.895438 BFGS: 89 14:06:24 12.104239 7.764268 BFGS: 90 14:06:24 11.694237 7.634979 BFGS: 91 14:06:24 11.290824 7.507529 BFGS: 92 14:06:24 10.893903 7.381879 BFGS: 93 14:06:24 10.503379 7.257991 BFGS: 94 14:06:24 10.119164 7.135828 BFGS: 95 14:06:24 9.741169 7.015353 BFGS: 96 14:06:24 9.369312 6.896531 BFGS: 97 14:06:24 9.003511 6.779328 BFGS: 98 14:06:25 8.643690 6.663711 BFGS: 99 14:06:25 8.289773 6.549649 BFGS: 100 14:06:25 7.941688 6.437109 BFGS: 101 14:06:25 7.599366 6.326064 BFGS: 102 14:06:25 7.262740 6.216483 BFGS: 103 14:06:25 6.931745 6.108340 BFGS: 104 14:06:25 6.606318 6.001609 BFGS: 105 14:06:25 6.286399 5.896263 BFGS: 106 14:06:25 5.971930 5.792280 BFGS: 107 14:06:25 5.662853 5.689636 BFGS: 108 14:06:25 5.359112 5.588309 BFGS: 109 14:06:25 5.060655 5.488280 BFGS: 110 14:06:25 4.767427 5.389527 BFGS: 111 14:06:25 4.479378 5.292034 BFGS: 112 14:06:26 4.196457 5.195783 BFGS: 113 14:06:26 3.918614 5.100757 BFGS: 114 14:06:26 3.645800 5.006941 BFGS: 115 14:06:26 3.377966 4.914321 BFGS: 116 14:06:26 3.115063 4.822884 BFGS: 117 14:06:26 2.857044 4.732618 BFGS: 118 14:06:26 2.603861 4.643510 BFGS: 119 14:06:26 2.355466 4.555552 BFGS: 120 14:06:26 2.111811 4.468732 BFGS: 121 14:06:26 1.872847 4.383042 BFGS: 122 14:06:26 1.638527 4.298474 BFGS: 123 14:06:26 1.408801 4.215019 BFGS: 124 14:06:26 1.183620 4.132672 BFGS: 125 14:06:27 0.962935 4.051425 BFGS: 126 14:06:27 0.746695 3.971273 BFGS: 127 14:06:27 0.534848 3.892210 BFGS: 128 14:06:27 0.327344 3.814231 BFGS: 129 14:06:27 0.124130 3.737331 BFGS: 130 14:06:27 -0.074847 3.661506 BFGS: 131 14:06:27 -0.269642 3.586751 BFGS: 132 14:06:27 -0.460307 3.513062 BFGS: 133 14:06:27 -0.646900 3.440435 BFGS: 134 14:06:27 -0.829475 3.368866 BFGS: 135 14:06:27 -1.008090 3.298351 BFGS: 136 14:06:27 -1.182802 3.228886 BFGS: 137 14:06:27 -1.353669 3.160467 BFGS: 138 14:06:27 -1.520749 3.093089 BFGS: 139 14:06:28 -1.684103 3.026748 BFGS: 140 14:06:28 -1.843789 2.961439 BFGS: 141 14:06:28 -1.999869 2.897157 BFGS: 142 14:06:28 -2.152402 2.833897 BFGS: 143 14:06:28 -2.301450 2.771653 BFGS: 144 14:06:28 -2.447073 2.710420 BFGS: 145 14:06:28 -2.589335 2.650269 BFGS: 146 14:06:28 -2.728781 2.596415 BFGS: 147 14:06:28 -2.865098 2.537598 BFGS: 148 14:06:29 -2.998188 2.490140 BFGS: 149 14:06:29 -3.128690 2.445051 BFGS: 150 14:06:29 -3.256204 2.388298 BFGS: 151 14:06:29 -3.380647 2.332565 BFGS: 152 14:06:29 -3.502083 2.277842 BFGS: 153 14:06:29 -3.620578 2.224117 BFGS: 154 14:06:29 -3.736197 2.171378 BFGS: 155 14:06:29 -3.849003 2.119612 BFGS: 156 14:06:29 -3.959060 2.068807 BFGS: 157 14:06:29 -4.066428 2.018949 BFGS: 158 14:06:29 -4.171170 1.970024 BFGS: 159 14:06:29 -4.273346 1.922020 BFGS: 160 14:06:29 -4.373022 1.880166 BFGS: 161 14:06:29 -4.470582 1.839633 BFGS: 162 14:06:30 -4.565723 1.793686 BFGS: 163 14:06:30 -4.658509 1.748625 BFGS: 164 14:06:30 -4.748995 1.704434 BFGS: 165 14:06:30 -4.837237 1.661099 BFGS: 166 14:06:30 -4.923287 1.618605 BFGS: 167 14:06:30 -5.007196 1.576936 BFGS: 168 14:06:30 -5.089015 1.536078 BFGS: 169 14:06:30 -5.168793 1.496015 BFGS: 170 14:06:30 -5.246579 1.456731 BFGS: 171 14:06:30 -5.322417 1.418212 BFGS: 172 14:06:30 -5.396355 1.380441 BFGS: 173 14:06:30 -5.468434 1.343406 BFGS: 174 14:06:30 -5.538699 1.307089 BFGS: 175 14:06:30 -5.607190 1.271477 BFGS: 176 14:06:30 -5.673947 1.236555 BFGS: 177 14:06:31 -5.739008 1.202310 BFGS: 178 14:06:31 -5.802411 1.168726 BFGS: 179 14:06:31 -5.864193 1.135791 BFGS: 180 14:06:31 -5.924386 1.103491 BFGS: 181 14:06:31 -5.983026 1.071813 BFGS: 182 14:06:31 -6.040144 1.040743 BFGS: 183 14:06:31 -6.095771 1.010271 BFGS: 184 14:06:31 -6.149936 0.980382 BFGS: 185 14:06:31 -6.202669 0.951066 BFGS: 186 14:06:31 -6.253996 0.922311 BFGS: 187 14:06:31 -6.303943 0.894106 BFGS: 188 14:06:31 -6.352535 0.866440 BFGS: 189 14:06:31 -6.399796 0.839301 BFGS: 190 14:06:31 -6.445748 0.812680 BFGS: 191 14:06:32 -6.490412 0.786567 BFGS: 192 14:06:32 -6.533810 0.760951 BFGS: 193 14:06:32 -6.575959 0.735823 BFGS: 194 14:06:32 -6.616878 0.711174 BFGS: 195 14:06:32 -6.656584 0.686994 BFGS: 196 14:06:32 -6.695093 0.663275 BFGS: 197 14:06:32 -6.732419 0.640007 BFGS: 198 14:06:32 -6.768578 0.617183 BFGS: 199 14:06:32 -6.803580 0.594794 BFGS: 200 14:06:32 -6.837439 0.572831 BFGS: 201 14:06:32 -6.870166 0.551287 BFGS: 202 14:06:32 -6.901771 0.530154 BFGS: 203 14:06:32 -6.932263 0.509423 BFGS: 204 14:06:32 -6.961650 0.489088 BFGS: 205 14:06:32 -6.989941 0.469140 BFGS: 206 14:06:33 -7.017143 0.449572 BFGS: 207 14:06:33 -7.043262 0.430376 BFGS: 208 14:06:33 -7.068302 0.411545 BFGS: 209 14:06:33 -7.092271 0.393073 BFGS: 210 14:06:33 -7.115171 0.374950 BFGS: 211 14:06:33 -7.137007 0.357170 BFGS: 212 14:06:33 -7.157781 0.339726 BFGS: 213 14:06:33 -7.177498 0.322611 BFGS: 214 14:06:33 -7.196159 0.305817 BFGS: 215 14:06:33 -7.213766 0.289336 BFGS: 216 14:06:33 -7.230320 0.273161 BFGS: 217 14:06:33 -7.245824 0.257285 BFGS: 218 14:06:34 -7.260277 0.241700 BFGS: 219 14:06:34 -7.273681 0.226398 BFGS: 220 14:06:34 -7.286035 0.211370 BFGS: 221 14:06:34 -7.297340 0.196608 BFGS: 222 14:06:34 -7.307596 0.182103 BFGS: 223 14:06:34 -7.316801 0.167845 BFGS: 224 14:06:34 -7.324956 0.153823 BFGS: 225 14:06:34 -7.332060 0.139940 BFGS: 226 14:06:34 -7.338111 0.125486 BFGS: 227 14:06:34 -7.343157 0.113344 BFGS: 228 14:06:34 -7.347185 0.102555 BFGS: 229 14:06:34 -7.350265 0.098912 BFGS: 230 14:06:34 -7.352617 0.086967 BFGS: 231 14:06:35 -7.354043 0.091533 BFGS: 232 14:06:35 -7.354539 0.096057 BFGS: 233 14:06:35 -7.354947 0.097709 BFGS: 234 14:06:35 -7.356814 0.100567 BFGS: 235 14:06:35 -7.359793 0.099694 BFGS: 236 14:06:35 -7.364128 0.094031 BFGS: 237 14:06:35 -7.369764 0.082868 BFGS: 238 14:06:35 -7.373894 0.072297 BFGS: 239 14:06:35 -7.377244 0.061920 BFGS: 240 14:06:35 -7.379997 0.051585 BFGS: 241 14:06:35 -7.382203 0.041218 BFGS: 242 14:06:35 -7.383876 0.030774 BFGS: 243 14:06:35 -7.385017 0.022949 BFGS: 244 14:06:36 -7.385629 0.022937 BFGS: 245 14:06:36 -7.385873 0.021986 BFGS: 246 14:06:36 -7.385955 0.020638 BFGS: 247 14:06:36 -7.386077 0.020009 BFGS: 248 14:06:36 -7.386293 0.017762 BFGS: 249 14:06:36 -7.386586 0.015094 BFGS: 250 14:06:36 -7.386876 0.020640 BFGS: 251 14:06:36 -7.375138 0.086509 BFGS: 252 14:06:36 -7.387136 0.021000 BFGS: 253 14:06:36 -7.387277 0.020429 BFGS: 254 14:06:36 -7.387710 0.017054 BFGS: 255 14:06:36 -7.387747 0.015607 BFGS: 256 14:06:37 -7.387791 0.014256 BFGS: 257 14:06:37 -7.387898 0.013874 BFGS: 258 14:06:37 -7.388077 0.012939 BFGS: 259 14:06:37 -7.388424 0.010624 BFGS: 260 14:06:37 -7.388960 0.013509 BFGS: 261 14:06:37 -7.389552 0.019378 BFGS: 262 14:06:37 -7.389878 0.031764 BFGS: 263 14:06:37 -7.389947 0.035440 BFGS: 264 14:06:37 -7.389962 0.035507 BFGS: 265 14:06:37 -7.389978 0.035232 BFGS: 266 14:06:37 -7.390019 0.034952 BFGS: 267 14:06:37 -7.390129 0.035235 BFGS: 268 14:06:37 -7.390459 0.038015 BFGS: 269 14:06:37 -7.391229 0.046271 BFGS: 270 14:06:37 -7.392100 0.055925 BFGS: 271 14:06:38 -7.393453 0.066727 BFGS: 272 14:06:38 -7.395699 0.079285 BFGS: 273 14:06:38 -7.399112 0.093679 BFGS: 274 14:06:38 -7.403870 0.109612 BFGS: 275 14:06:38 -7.410107 0.126929 BFGS: 276 14:06:38 -7.417943 0.145591 BFGS: 277 14:06:38 -7.427493 0.165603 BFGS: 278 14:06:38 -7.438871 0.186971 BFGS: 279 14:06:38 -7.452194 0.209684 BFGS: 280 14:06:38 -7.467578 0.233701 BFGS: 281 14:06:38 -7.485142 0.258939 BFGS: 282 14:06:38 -7.505000 0.285266 BFGS: 283 14:06:38 -7.527253 0.312501 BFGS: 284 14:06:38 -7.551988 0.340600 BFGS: 285 14:06:38 -7.579262 0.364387 BFGS: 286 14:06:38 -7.609998 0.394621 BFGS: 287 14:06:39 -7.643035 0.423684 BFGS: 288 14:06:39 -7.678355 0.451383 BFGS: 289 14:06:39 -7.715989 0.477704 BFGS: 290 14:06:39 -7.755795 0.502315 BFGS: 291 14:06:39 -7.797548 0.524839 BFGS: 292 14:06:39 -7.840971 0.544924 BFGS: 293 14:06:39 -7.885735 0.562268 BFGS: 294 14:06:39 -7.931476 0.576633 BFGS: 295 14:06:39 -7.977799 0.587853 BFGS: 296 14:06:39 -8.024293 0.595842 BFGS: 297 14:06:39 -8.070545 0.600584 BFGS: 298 14:06:39 -8.116144 0.602133 BFGS: 299 14:06:39 -8.160114 0.600186 BFGS: 300 14:06:39 -8.203329 0.595771 BFGS: 301 14:06:40 -8.245584 0.589055 BFGS: 302 14:06:40 -8.286796 0.580262 BFGS: 303 14:06:40 -8.326882 0.569590 BFGS: 304 14:06:40 -8.365776 0.557221 BFGS: 305 14:06:40 -8.403426 0.543322 BFGS: 306 14:06:40 -8.439787 0.528040 BFGS: 307 14:06:40 -8.474819 0.511505 BFGS: 308 14:06:40 -8.508488 0.493828 BFGS: 309 14:06:40 -8.540762 0.475105 BFGS: 310 14:06:40 -8.571609 0.455412 BFGS: 311 14:06:40 -8.601000 0.434811 BFGS: 312 14:06:40 -8.628903 0.413350 BFGS: 313 14:06:40 -8.655286 0.391061 BFGS: 314 14:06:40 -8.680116 0.367962 BFGS: 315 14:06:41 -8.703358 0.344059 BFGS: 316 14:06:41 -8.724973 0.319347 BFGS: 317 14:06:41 -8.744923 0.293846 BFGS: 318 14:06:41 -8.763143 0.268260 BFGS: 319 14:06:41 -8.779294 0.245160 BFGS: 320 14:06:41 -8.792451 0.216767 BFGS: 321 14:06:41 -8.805893 0.187867 BFGS: 322 14:06:41 -8.817061 0.157838 BFGS: 323 14:06:41 -8.826432 0.126746 BFGS: 324 14:06:41 -8.834039 0.110221 BFGS: 325 14:06:41 -8.839441 0.078182 BFGS: 326 14:06:41 -8.843706 0.044954 BFGS: 327 14:06:41 -8.846448 0.037148 BFGS: 328 14:06:42 -8.847767 0.033703 BFGS: 329 14:06:42 -8.848150 0.032042 BFGS: 330 14:06:42 -8.849177 0.025863 BFGS: 331 14:06:42 -8.849879 0.019583 BFGS: 332 14:06:42 -8.850642 0.012555 BFGS: 333 14:06:42 -8.851016 0.007720 BFGS: 334 14:06:42 -8.851111 0.002099 BFGS: 335 14:06:42 -8.851120 0.000597 BFGS: 336 14:06:42 -8.851120 0.000076 BFGS: 337 14:06:42 -8.851120 0.000009 BFGS: 338 14:06:42 -8.851120 0.000001 BFGS: 339 14:06:42 -8.851120 0.000000 BFGS: 340 14:06:42 -8.851120 0.000000 Minimization converged after 340 steps. Maximum force component: 6.76588474167364e-11 eV/Angstrom Maximum stress component: 3.6736291672089216e-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] [3.59544154e-36 8.75000000e-01 2.50000000e-01] [0.00000000e+00 1.25000000e-01 7.50000000e-01] [3.01293573e-36 8.75000000e-01 7.50000000e-01] [0.00000000e+00 6.25000000e-01 7.50000000e-01] [5.68598919e-35 3.75000000e-01 7.50000000e-01] [0.00000000e+00 6.25000000e-01 2.50000000e-01] [3.54742155e-36 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([[10.317201730923832, -2.1744305370259164e-52, -2.3822016818483866e-36], [-4.478247062745033e-52, 20.634403468402564, -3.986016668108287e-16], [7.256543158257496e-36, -2.775338434858794e-16, 10.317201734401918]]) forces = [[ 4.58506425e-47 6.76588474e-11 6.51894874e-11] [ 4.58506425e-47 -6.76588474e-11 6.51894874e-11] [-4.58506425e-47 6.76588474e-11 -6.51894874e-11] [-4.58506425e-47 -6.76588474e-11 -6.51894874e-11] [ 4.58506425e-47 6.76588474e-11 6.51894874e-11] [ 4.58506425e-47 -6.76588474e-11 6.51894874e-11] [-4.58506425e-47 6.76588474e-11 -6.51894874e-11] [-4.58506425e-47 -6.76588474e-11 -6.51894874e-11] [ 4.58506425e-47 6.76588474e-11 6.51894874e-11] [ 4.58506425e-47 -6.76588474e-11 6.51894874e-11] [-4.58506425e-47 6.76588474e-11 -6.51894874e-11] [-4.58506425e-47 -6.76588474e-11 -6.51894874e-11] [ 4.58506425e-47 6.76588474e-11 6.51894874e-11] [ 4.58506425e-47 -6.76588474e-11 6.51894874e-11] [-4.58506425e-47 6.76588474e-11 -6.51894874e-11] [-4.58506425e-47 -6.76588474e-11 -6.51894874e-11]] stress = [-3.67362917e-11 -1.19505872e-11 -1.04332825e-11 8.53985374e-27 9.04662618e-37 -5.02188634e-53] energy per atom = -0.5531950248918764 =============================================== 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.