element(s): ['In', 'P'] AFLOW prototype label: AB3_hR8_166_c_h Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5170726', '1.3430131', '0.72648086', '0.2025264', '0.75734962'] model name: Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['In', 'P'] representative atom coordinates = [[0. 0. 0.72648086] [0.81505893 0.18494107 0.38746747]] spacegroup = 166 cell = [[7.5171, 0, 0], [-3.75855, 6.509999562788, 0], [0, 0, 10.0955]] ========================================= Step Time Energy fmax BFGS: 0 11:33:12 142.808107 29.573790 BFGS: 1 11:33:12 118.026542 23.246462 BFGS: 2 11:33:12 97.922855 18.030355 BFGS: 3 11:33:12 86.730555 15.063519 BFGS: 4 11:33:12 79.468490 13.117791 BFGS: 5 11:33:12 74.193102 11.695946 BFGS: 6 11:33:12 70.083101 10.590299 BFGS: 7 11:33:12 66.726780 9.694847 BFGS: 8 11:33:12 63.890140 8.948342 BFGS: 9 11:33:12 61.429178 8.312419 BFGS: 10 11:33:12 59.249918 7.761565 BFGS: 11 11:33:12 57.288188 7.445328 BFGS: 12 11:33:12 55.498556 7.258179 BFGS: 13 11:33:12 53.847890 7.109948 BFGS: 14 11:33:12 52.311422 6.966612 BFGS: 15 11:33:12 50.870240 6.827541 BFGS: 16 11:33:12 49.510000 6.691270 BFGS: 17 11:33:12 48.221163 6.558319 BFGS: 18 11:33:12 46.994669 6.428668 BFGS: 19 11:33:12 45.822836 6.302042 BFGS: 20 11:33:12 44.699342 6.178214 BFGS: 21 11:33:12 43.618926 6.056991 BFGS: 22 11:33:12 42.577163 5.938211 BFGS: 23 11:33:12 41.570287 5.821735 BFGS: 24 11:33:12 40.595059 5.707443 BFGS: 25 11:33:12 39.648658 5.595230 BFGS: 26 11:33:12 38.728598 5.485002 BFGS: 27 11:33:12 37.832658 5.376678 BFGS: 28 11:33:12 36.958820 5.270184 BFGS: 29 11:33:12 36.105231 5.165451 BFGS: 30 11:33:13 35.270152 5.062416 BFGS: 31 11:33:13 34.451932 4.961020 BFGS: 32 11:33:13 33.648978 4.861204 BFGS: 33 11:33:13 32.859733 4.762907 BFGS: 34 11:33:13 32.082668 4.675885 BFGS: 35 11:33:13 31.316270 4.592577 BFGS: 36 11:33:13 30.559053 4.511077 BFGS: 37 11:33:13 29.809571 4.431320 BFGS: 38 11:33:13 29.066444 4.353242 BFGS: 39 11:33:13 28.328402 4.276767 BFGS: 40 11:33:13 27.594324 4.201812 BFGS: 41 11:33:13 26.863294 4.128280 BFGS: 42 11:33:13 26.134647 4.056061 BFGS: 43 11:33:13 25.408021 3.985029 BFGS: 44 11:33:13 24.683390 3.915054 BFGS: 45 11:33:13 23.960892 3.846006 BFGS: 46 11:33:13 23.241409 3.777813 BFGS: 47 11:33:13 22.526037 3.710420 BFGS: 48 11:33:13 21.816207 3.643884 BFGS: 49 11:33:13 21.113531 3.578468 BFGS: 50 11:33:13 20.419193 3.521354 BFGS: 51 11:33:13 19.733732 3.470030 BFGS: 52 11:33:13 19.057518 3.422790 BFGS: 53 11:33:14 18.389592 3.381124 BFGS: 54 11:33:14 17.728049 3.345864 BFGS: 55 11:33:14 17.071369 3.316331 BFGS: 56 11:33:14 16.421548 3.290774 BFGS: 57 11:33:14 15.779048 3.268011 BFGS: 58 11:33:14 15.144904 3.247795 BFGS: 59 11:33:14 14.519529 3.230016 BFGS: 60 11:33:14 13.904262 3.214477 BFGS: 61 11:33:14 13.300407 3.200925 BFGS: 62 11:33:14 12.709054 3.189063 BFGS: 63 11:33:14 12.131026 3.178564 BFGS: 64 11:33:14 11.566846 3.169082 BFGS: 65 11:33:14 11.016737 3.160272 BFGS: 66 11:33:14 10.480640 3.151800 BFGS: 67 11:33:14 9.958258 3.143359 BFGS: 68 11:33:14 9.449105 3.134675 BFGS: 69 11:33:14 8.952559 3.125515 BFGS: 70 11:33:14 8.467918 3.115688 BFGS: 71 11:33:14 7.994437 3.105046 BFGS: 72 11:33:14 7.531369 3.093477 BFGS: 73 11:33:14 7.077991 3.080908 BFGS: 74 11:33:14 6.633619 3.067294 BFGS: 75 11:33:14 6.197619 3.052615 BFGS: 76 11:33:14 5.769417 3.036876 BFGS: 77 11:33:15 5.348497 3.020094 BFGS: 78 11:33:15 4.934397 3.002303 BFGS: 79 11:33:15 4.526712 2.983546 BFGS: 80 11:33:15 4.125085 2.963873 BFGS: 81 11:33:15 3.729205 2.943341 BFGS: 82 11:33:15 3.338800 2.922007 BFGS: 83 11:33:15 2.953632 2.899932 BFGS: 84 11:33:15 2.573495 2.877177 BFGS: 85 11:33:15 2.198210 2.853804 BFGS: 86 11:33:15 1.827620 2.829871 BFGS: 87 11:33:15 1.461572 2.806291 BFGS: 88 11:33:15 1.099285 2.787357 BFGS: 89 11:33:15 0.740331 2.768293 BFGS: 90 11:33:15 0.384648 2.749113 BFGS: 91 11:33:15 0.032179 2.729835 BFGS: 92 11:33:15 -0.317134 2.710473 BFGS: 93 11:33:15 -0.663340 2.691041 BFGS: 94 11:33:16 -1.006491 2.671555 BFGS: 95 11:33:16 -1.346635 2.652027 BFGS: 96 11:33:16 -1.683815 2.632470 BFGS: 97 11:33:16 -2.018078 2.612895 BFGS: 98 11:33:16 -2.349463 2.593313 BFGS: 99 11:33:16 -2.678059 2.574930 BFGS: 100 11:33:16 -3.004079 2.557483 BFGS: 101 11:33:16 -3.327557 2.540138 BFGS: 102 11:33:16 -3.648525 2.522891 BFGS: 103 11:33:16 -3.967016 2.505740 BFGS: 104 11:33:16 -4.283060 2.488681 BFGS: 105 11:33:16 -4.596687 2.471713 BFGS: 106 11:33:16 -4.907928 2.454834 BFGS: 107 11:33:16 -5.216812 2.438043 BFGS: 108 11:33:16 -5.523368 2.421340 BFGS: 109 11:33:16 -5.827626 2.404723 BFGS: 110 11:33:16 -6.129614 2.388193 BFGS: 111 11:33:16 -6.429359 2.371749 BFGS: 112 11:33:17 -6.726890 2.355391 BFGS: 113 11:33:17 -7.022235 2.339120 BFGS: 114 11:33:17 -7.315421 2.322936 BFGS: 115 11:33:17 -7.606475 2.306839 BFGS: 116 11:33:17 -7.895424 2.290830 BFGS: 117 11:33:17 -8.182296 2.274909 BFGS: 118 11:33:17 -8.467118 2.259077 BFGS: 119 11:33:17 -8.749916 2.243334 BFGS: 120 11:33:17 -9.030717 2.227680 BFGS: 121 11:33:17 -9.309548 2.212117 BFGS: 122 11:33:17 -9.586436 2.196644 BFGS: 123 11:33:17 -9.861409 2.181262 BFGS: 124 11:33:17 -10.134493 2.165971 BFGS: 125 11:33:17 -10.405715 2.150771 BFGS: 126 11:33:17 -10.675103 2.135663 BFGS: 127 11:33:17 -10.942685 2.120646 BFGS: 128 11:33:17 -11.208487 2.105722 BFGS: 129 11:33:18 -11.472539 2.090888 BFGS: 130 11:33:18 -11.734868 2.076146 BFGS: 131 11:33:18 -11.995503 2.061494 BFGS: 132 11:33:18 -12.254473 2.046933 BFGS: 133 11:33:18 -12.511806 2.032462 BFGS: 134 11:33:18 -12.767533 2.018079 BFGS: 135 11:33:18 -13.021682 2.003784 BFGS: 136 11:33:18 -13.274286 1.989576 BFGS: 137 11:33:18 -13.525373 1.975454 BFGS: 138 11:33:18 -13.774975 1.961416 BFGS: 139 11:33:18 -14.023123 1.947460 BFGS: 140 11:33:18 -14.269850 1.933585 BFGS: 141 11:33:18 -14.515188 1.919788 BFGS: 142 11:33:18 -14.759169 1.906067 BFGS: 143 11:33:18 -15.001826 1.892420 BFGS: 144 11:33:18 -15.243194 1.878843 BFGS: 145 11:33:19 -15.483307 1.865334 BFGS: 146 11:33:19 -15.722198 1.851890 BFGS: 147 11:33:19 -15.959904 1.838506 BFGS: 148 11:33:19 -16.196458 1.825178 BFGS: 149 11:33:19 -16.431897 1.811904 BFGS: 150 11:33:19 -16.666256 1.798677 BFGS: 151 11:33:19 -16.899572 1.785493 BFGS: 152 11:33:19 -17.131880 1.772348 BFGS: 153 11:33:19 -17.363217 1.759234 BFGS: 154 11:33:19 -17.593619 1.746148 BFGS: 155 11:33:19 -17.823121 1.733081 BFGS: 156 11:33:19 -18.051753 1.719828 BFGS: 157 11:33:19 -18.278999 1.705278 BFGS: 158 11:33:19 -18.504327 1.690645 BFGS: 159 11:33:19 -18.727758 1.675947 BFGS: 160 11:33:19 -18.949313 1.661198 BFGS: 161 11:33:19 -19.169010 1.646411 BFGS: 162 11:33:19 -19.386869 1.631595 BFGS: 163 11:33:19 -19.602907 1.616757 BFGS: 164 11:33:20 -19.817139 1.601904 BFGS: 165 11:33:20 -20.029581 1.587039 BFGS: 166 11:33:20 -20.240246 1.572166 BFGS: 167 11:33:20 -20.449147 1.557288 BFGS: 168 11:33:20 -20.656295 1.542406 BFGS: 169 11:33:20 -20.861700 1.527522 BFGS: 170 11:33:20 -21.065371 1.512634 BFGS: 171 11:33:20 -21.267314 1.497745 BFGS: 172 11:33:20 -21.467535 1.482854 BFGS: 173 11:33:20 -21.666038 1.467960 BFGS: 174 11:33:20 -21.862826 1.453064 BFGS: 175 11:33:20 -22.057899 1.438165 BFGS: 176 11:33:20 -22.251483 1.426702 BFGS: 177 11:33:20 -22.443785 1.415733 BFGS: 178 11:33:20 -22.634816 1.405032 BFGS: 179 11:33:20 -22.824587 1.394561 BFGS: 180 11:33:20 -23.013108 1.384290 BFGS: 181 11:33:21 -23.200385 1.374192 BFGS: 182 11:33:21 -23.386424 1.364244 BFGS: 183 11:33:21 -23.571229 1.354430 BFGS: 184 11:33:21 -23.754800 1.344732 BFGS: 185 11:33:21 -23.937138 1.335139 BFGS: 186 11:33:21 -24.118264 1.326336 BFGS: 187 11:33:21 -24.298327 1.318492 BFGS: 188 11:33:21 -24.477355 1.310706 BFGS: 189 11:33:21 -24.655347 1.302971 BFGS: 190 11:33:21 -24.832299 1.295282 BFGS: 191 11:33:21 -25.008210 1.287637 BFGS: 192 11:33:21 -25.183073 1.280032 BFGS: 193 11:33:21 -25.356884 1.272467 BFGS: 194 11:33:21 -25.529637 1.264940 BFGS: 195 11:33:21 -25.701326 1.257452 BFGS: 196 11:33:21 -25.871944 1.250002 BFGS: 197 11:33:21 -26.041485 1.242593 BFGS: 198 11:33:21 -26.209940 1.235225 BFGS: 199 11:33:21 -26.377303 1.227901 BFGS: 200 11:33:22 -26.543567 1.220772 BFGS: 201 11:33:22 -26.708765 1.214096 BFGS: 202 11:33:22 -26.872898 1.207433 BFGS: 203 11:33:22 -27.035958 1.200790 BFGS: 204 11:33:22 -27.197937 1.194174 BFGS: 205 11:33:22 -27.358830 1.187591 BFGS: 206 11:33:22 -27.518308 1.179527 BFGS: 207 11:33:22 -27.675489 1.170963 BFGS: 208 11:33:22 -27.830353 1.162432 BFGS: 209 11:33:22 -27.982957 1.153957 BFGS: 210 11:33:22 -28.133355 1.145557 BFGS: 211 11:33:22 -28.281602 1.137249 BFGS: 212 11:33:22 -28.427749 1.129044 BFGS: 213 11:33:22 -28.571849 1.120952 BFGS: 214 11:33:22 -28.713951 1.112981 BFGS: 215 11:33:22 -28.854107 1.105135 BFGS: 216 11:33:22 -28.992362 1.097417 BFGS: 217 11:33:22 -29.128764 1.089830 BFGS: 218 11:33:23 -29.263358 1.082372 BFGS: 219 11:33:23 -29.396186 1.075043 BFGS: 220 11:33:23 -29.527291 1.067841 BFGS: 221 11:33:23 -29.656712 1.060762 BFGS: 222 11:33:23 -29.784489 1.053803 BFGS: 223 11:33:23 -29.910658 1.046960 BFGS: 224 11:33:23 -30.035255 1.040227 BFGS: 225 11:33:23 -30.158315 1.033600 BFGS: 226 11:33:23 -30.279870 1.027073 BFGS: 227 11:33:23 -30.399951 1.020641 BFGS: 228 11:33:23 -30.518589 1.014298 BFGS: 229 11:33:23 -30.635813 1.008039 BFGS: 230 11:33:23 -30.751650 1.001859 BFGS: 231 11:33:23 -30.866128 0.995751 BFGS: 232 11:33:23 -30.979273 0.989711 BFGS: 233 11:33:23 -31.091109 0.983733 BFGS: 234 11:33:23 -31.201660 0.977813 BFGS: 235 11:33:24 -31.310949 0.971945 BFGS: 236 11:33:24 -31.418999 0.966126 BFGS: 237 11:33:24 -31.525832 0.960351 BFGS: 238 11:33:24 -31.631468 0.954616 BFGS: 239 11:33:24 -31.735928 0.948917 BFGS: 240 11:33:24 -31.839231 0.943251 BFGS: 241 11:33:24 -31.941397 0.937615 BFGS: 242 11:33:24 -32.042445 0.932005 BFGS: 243 11:33:24 -32.142392 0.926419 BFGS: 244 11:33:24 -32.241257 0.920854 BFGS: 245 11:33:24 -32.339063 0.915571 BFGS: 246 11:33:24 -32.436103 0.911572 BFGS: 247 11:33:24 -32.532522 0.907633 BFGS: 248 11:33:24 -32.628325 0.903743 BFGS: 249 11:33:24 -32.723518 0.899897 BFGS: 250 11:33:24 -32.818106 0.896089 BFGS: 251 11:33:24 -32.912095 0.892314 BFGS: 252 11:33:24 -33.005490 0.888567 BFGS: 253 11:33:24 -33.098299 0.884844 BFGS: 254 11:33:24 -33.190528 0.881143 BFGS: 255 11:33:24 -33.282181 0.877461 BFGS: 256 11:33:24 -33.373266 0.873796 BFGS: 257 11:33:24 -33.463789 0.870146 BFGS: 258 11:33:24 -33.553757 0.866509 BFGS: 259 11:33:24 -33.643175 0.862885 BFGS: 260 11:33:24 -33.732050 0.859271 BFGS: 261 11:33:25 -33.820388 0.855668 BFGS: 262 11:33:25 -33.908195 0.852075 BFGS: 263 11:33:25 -33.995478 0.848490 BFGS: 264 11:33:25 -34.082242 0.844915 BFGS: 265 11:33:25 -34.168494 0.841347 BFGS: 266 11:33:25 -34.254241 0.837788 BFGS: 267 11:33:25 -34.339487 0.834237 BFGS: 268 11:33:25 -34.424238 0.830694 BFGS: 269 11:33:25 -34.508524 0.828085 BFGS: 270 11:33:25 -34.592408 0.825947 BFGS: 271 11:33:25 -34.675899 0.823770 BFGS: 272 11:33:25 -34.758887 0.818551 BFGS: 273 11:33:25 -34.841247 0.812655 BFGS: 274 11:33:25 -34.923003 0.806837 BFGS: 275 11:33:25 -35.004161 0.801085 BFGS: 276 11:33:25 -35.084725 0.795391 BFGS: 277 11:33:25 -35.164699 0.789747 BFGS: 278 11:33:25 -35.244091 0.784146 BFGS: 279 11:33:25 -35.322904 0.778583 BFGS: 280 11:33:25 -35.401144 0.773053 BFGS: 281 11:33:26 -35.478819 0.767552 BFGS: 282 11:33:26 -35.555932 0.762077 BFGS: 283 11:33:26 -35.632489 0.756625 BFGS: 284 11:33:26 -35.708498 0.751194 BFGS: 285 11:33:26 -35.783962 0.745782 BFGS: 286 11:33:26 -35.858888 0.740388 BFGS: 287 11:33:26 -35.933281 0.735011 BFGS: 288 11:33:26 -36.007146 0.729649 BFGS: 289 11:33:26 -36.080489 0.724302 BFGS: 290 11:33:26 -36.153315 0.718969 BFGS: 291 11:33:26 -36.225629 0.713649 BFGS: 292 11:33:26 -36.297436 0.708343 BFGS: 293 11:33:26 -36.368740 0.703049 BFGS: 294 11:33:26 -36.439546 0.697768 BFGS: 295 11:33:26 -36.509860 0.692500 BFGS: 296 11:33:26 -36.579684 0.687244 BFGS: 297 11:33:26 -36.649023 0.683778 BFGS: 298 11:33:26 -36.717882 0.683610 BFGS: 299 11:33:27 -36.786265 0.683343 BFGS: 300 11:33:27 -36.854174 0.682979 BFGS: 301 11:33:27 -36.921615 0.682523 BFGS: 302 11:33:27 -36.988590 0.681976 BFGS: 303 11:33:27 -37.055104 0.681341 BFGS: 304 11:33:27 -37.121159 0.680621 BFGS: 305 11:33:27 -37.186759 0.679818 BFGS: 306 11:33:27 -37.251907 0.678936 BFGS: 307 11:33:27 -37.316607 0.677976 BFGS: 308 11:33:27 -37.380860 0.676940 BFGS: 309 11:33:27 -37.444671 0.675830 BFGS: 310 11:33:28 -37.508041 0.674650 BFGS: 311 11:33:28 -37.570974 0.673400 BFGS: 312 11:33:28 -37.633472 0.672083 BFGS: 313 11:33:28 -37.695538 0.670701 BFGS: 314 11:33:28 -37.757174 0.669256 BFGS: 315 11:33:28 -37.818382 0.667748 BFGS: 316 11:33:28 -37.879165 0.666182 BFGS: 317 11:33:28 -37.939525 0.664557 BFGS: 318 11:33:28 -37.999464 0.662875 BFGS: 319 11:33:28 -38.058984 0.661139 BFGS: 320 11:33:28 -38.118088 0.659350 BFGS: 321 11:33:28 -38.176776 0.657509 BFGS: 322 11:33:28 -38.235052 0.655618 BFGS: 323 11:33:28 -38.292916 0.653678 BFGS: 324 11:33:28 -38.350371 0.651691 BFGS: 325 11:33:28 -38.407419 0.649657 BFGS: 326 11:33:28 -38.464060 0.647580 BFGS: 327 11:33:28 -38.520297 0.645458 BFGS: 328 11:33:28 -38.576131 0.643295 BFGS: 329 11:33:29 -38.631564 0.641091 BFGS: 330 11:33:29 -38.686597 0.638847 BFGS: 331 11:33:29 -38.741231 0.636564 BFGS: 332 11:33:29 -38.795473 0.634244 BFGS: 333 11:33:29 -38.849326 0.631895 BFGS: 334 11:33:29 -38.902792 0.629518 BFGS: 335 11:33:29 -38.955873 0.627113 BFGS: 336 11:33:29 -39.008569 0.624679 BFGS: 337 11:33:29 -39.060883 0.622216 BFGS: 338 11:33:29 -39.112814 0.619726 BFGS: 339 11:33:29 -39.164365 0.617206 BFGS: 340 11:33:29 -39.215536 0.614659 BFGS: 341 11:33:29 -39.266329 0.612084 BFGS: 342 11:33:29 -39.316744 0.609481 BFGS: 343 11:33:29 -39.366782 0.606850 BFGS: 344 11:33:29 -39.416444 0.604193 BFGS: 345 11:33:30 -39.465732 0.601510 BFGS: 346 11:33:30 -39.514645 0.598800 BFGS: 347 11:33:30 -39.563185 0.596064 BFGS: 348 11:33:30 -39.611353 0.593303 BFGS: 349 11:33:30 -39.659149 0.590516 BFGS: 350 11:33:30 -39.706574 0.587705 BFGS: 351 11:33:30 -39.753628 0.584869 BFGS: 352 11:33:30 -39.800313 0.582008 BFGS: 353 11:33:30 -39.846629 0.579123 BFGS: 354 11:33:30 -39.892576 0.576215 BFGS: 355 11:33:30 -39.938155 0.573282 BFGS: 356 11:33:30 -39.983366 0.570326 BFGS: 357 11:33:30 -40.028211 0.567346 BFGS: 358 11:33:30 -40.072689 0.564343 BFGS: 359 11:33:30 -40.116801 0.561316 BFGS: 360 11:33:30 -40.160547 0.558266 BFGS: 361 11:33:30 -40.203928 0.555192 BFGS: 362 11:33:30 -40.246943 0.552095 BFGS: 363 11:33:30 -40.289594 0.548975 BFGS: 364 11:33:30 -40.331881 0.545830 BFGS: 365 11:33:30 -40.373803 0.542662 BFGS: 366 11:33:30 -40.415361 0.539469 BFGS: 367 11:33:30 -40.456555 0.536253 BFGS: 368 11:33:31 -40.497385 0.533011 BFGS: 369 11:33:31 -40.537852 0.529745 BFGS: 370 11:33:31 -40.577955 0.526453 BFGS: 371 11:33:31 -40.617694 0.523136 BFGS: 372 11:33:31 -40.657070 0.519793 BFGS: 373 11:33:31 -40.696082 0.516423 BFGS: 374 11:33:31 -40.734730 0.513026 BFGS: 375 11:33:31 -40.773015 0.509602 BFGS: 376 11:33:31 -40.810935 0.506150 BFGS: 377 11:33:31 -40.848491 0.502669 BFGS: 378 11:33:31 -40.885682 0.499158 BFGS: 379 11:33:31 -40.922509 0.495618 BFGS: 380 11:33:31 -40.958970 0.492047 BFGS: 381 11:33:31 -40.995066 0.488445 BFGS: 382 11:33:31 -41.030796 0.484811 BFGS: 383 11:33:31 -41.066160 0.481144 BFGS: 384 11:33:31 -41.101157 0.477443 BFGS: 385 11:33:31 -41.135786 0.473708 BFGS: 386 11:33:31 -41.170047 0.469937 BFGS: 387 11:33:31 -41.203940 0.466130 BFGS: 388 11:33:31 -41.237463 0.462285 BFGS: 389 11:33:31 -41.270617 0.458403 BFGS: 390 11:33:31 -41.303399 0.454481 BFGS: 391 11:33:31 -41.335810 0.450519 BFGS: 392 11:33:31 -41.367911 0.446516 BFGS: 393 11:33:31 -41.399777 0.442497 BFGS: 394 11:33:31 -41.431397 0.438480 BFGS: 395 11:33:31 -41.462779 0.434474 BFGS: 396 11:33:31 -41.493931 0.430487 BFGS: 397 11:33:32 -41.524863 0.426524 BFGS: 398 11:33:32 -41.555581 0.422589 BFGS: 399 11:33:32 -41.586093 0.418687 BFGS: 400 11:33:32 -41.616407 0.414818 BFGS: 401 11:33:32 -41.646529 0.410985 BFGS: 402 11:33:32 -41.676466 0.407189 BFGS: 403 11:33:32 -41.706224 0.403430 BFGS: 404 11:33:32 -41.735811 0.399708 BFGS: 405 11:33:32 -41.765226 0.394636 BFGS: 406 11:33:32 -41.794087 0.380018 BFGS: 407 11:33:32 -41.822112 0.365683 BFGS: 408 11:33:32 -41.849313 0.351602 BFGS: 409 11:33:32 -41.875703 0.337751 BFGS: 410 11:33:32 -41.901294 0.324110 BFGS: 411 11:33:32 -41.926096 0.310661 BFGS: 412 11:33:32 -41.950119 0.297392 BFGS: 413 11:33:32 -41.973375 0.284291 BFGS: 414 11:33:32 -41.995872 0.271349 BFGS: 415 11:33:32 -42.017623 0.258560 BFGS: 416 11:33:32 -42.038635 0.245917 BFGS: 417 11:33:32 -42.058921 0.233416 BFGS: 418 11:33:32 -42.078490 0.221055 BFGS: 419 11:33:32 -42.097353 0.208831 BFGS: 420 11:33:32 -42.115519 0.196744 BFGS: 421 11:33:32 -42.133000 0.184793 BFGS: 422 11:33:32 -42.149806 0.172978 BFGS: 423 11:33:32 -42.165948 0.161301 BFGS: 424 11:33:32 -42.181436 0.149763 BFGS: 425 11:33:32 -42.196282 0.138366 BFGS: 426 11:33:33 -42.210497 0.127113 BFGS: 427 11:33:33 -42.224090 0.116007 BFGS: 428 11:33:33 -42.237075 0.111669 BFGS: 429 11:33:33 -42.249461 0.107700 BFGS: 430 11:33:33 -42.261260 0.103764 BFGS: 431 11:33:33 -42.272484 0.099864 BFGS: 432 11:33:33 -42.283144 0.095998 BFGS: 433 11:33:33 -42.293251 0.092169 BFGS: 434 11:33:33 -42.302817 0.088377 BFGS: 435 11:33:33 -42.311855 0.084621 BFGS: 436 11:33:33 -42.320375 0.080903 BFGS: 437 11:33:33 -42.328391 0.077223 BFGS: 438 11:33:33 -42.335914 0.073581 BFGS: 439 11:33:33 -42.342957 0.069977 BFGS: 440 11:33:33 -42.349532 0.066411 BFGS: 441 11:33:33 -42.355653 0.062883 BFGS: 442 11:33:33 -42.361381 0.059394 BFGS: 443 11:33:33 -42.366784 0.055988 BFGS: 444 11:33:33 -42.371865 0.052661 BFGS: 445 11:33:33 -42.376630 0.049407 BFGS: 446 11:33:33 -42.381084 0.046222 BFGS: 447 11:33:33 -42.385231 0.044438 BFGS: 448 11:33:33 -42.389077 0.047896 BFGS: 449 11:33:33 -42.392626 0.051232 BFGS: 450 11:33:33 -42.395884 0.054431 BFGS: 451 11:33:33 -42.398856 0.057482 BFGS: 452 11:33:33 -42.401550 0.060367 BFGS: 453 11:33:33 -42.403971 0.063069 BFGS: 454 11:33:33 -42.406127 0.065566 BFGS: 455 11:33:34 -42.408025 0.067830 BFGS: 456 11:33:34 -42.409676 0.069827 BFGS: 457 11:33:34 -42.411090 0.071510 BFGS: 458 11:33:34 -42.412281 0.072819 BFGS: 459 11:33:34 -42.413267 0.073663 BFGS: 460 11:33:34 -42.414072 0.073908 BFGS: 461 11:33:34 -42.414731 0.073330 BFGS: 462 11:33:34 -42.415304 0.071526 BFGS: 463 11:33:34 -42.415921 0.067710 BFGS: 464 11:33:34 -42.416645 0.062523 BFGS: 465 11:33:34 -42.417311 0.057256 BFGS: 466 11:33:34 -42.417920 0.051920 BFGS: 467 11:33:34 -42.418470 0.046525 BFGS: 468 11:33:34 -42.418963 0.041077 BFGS: 469 11:33:34 -42.419396 0.035585 BFGS: 470 11:33:34 -42.419770 0.030052 BFGS: 471 11:33:34 -42.420083 0.024486 BFGS: 472 11:33:35 -42.420336 0.018887 BFGS: 473 11:33:35 -42.420527 0.013260 BFGS: 474 11:33:35 -42.420656 0.009892 BFGS: 475 11:33:35 -42.420721 0.007130 BFGS: 476 11:33:35 -42.420729 0.005087 BFGS: 477 11:33:35 -42.420731 0.003932 BFGS: 478 11:33:35 -42.420735 0.000471 BFGS: 479 11:33:35 -42.420735 0.000125 BFGS: 480 11:33:35 -42.420735 0.000017 BFGS: 481 11:33:35 -42.420735 0.000001 BFGS: 482 11:33:35 -42.420735 0.000000 BFGS: 483 11:33:36 -42.420735 0.000000 Minimization converged after 483 steps. Maximum force component: 7.675809973468286e-11 eV/Angstrom Maximum stress component: 6.91404169906218e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['In', 'In', 'In', 'In', 'In', 'In', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[1.86585110e-17 3.73170221e-17 6.81621493e-01] [6.22632839e-17 2.35548870e-16 3.18378507e-01] [6.66666667e-01 3.33333333e-01 1.49548261e-02] [6.66666667e-01 3.33333333e-01 6.51711841e-01] [3.33333333e-01 6.66666667e-01 3.48288159e-01] [3.33333333e-01 6.66666667e-01 9.85045174e-01] [9.03919750e-01 9.60802501e-02 3.18378507e-01] [9.03919750e-01 8.07839500e-01 3.18378507e-01] [1.92160500e-01 9.60802501e-02 3.18378507e-01] [9.60802501e-02 9.03919750e-01 6.81621493e-01] [8.07839500e-01 9.03919750e-01 6.81621493e-01] [9.60802501e-02 1.92160500e-01 6.81621493e-01] [5.70586417e-01 4.29413583e-01 6.51711841e-01] [5.70586417e-01 1.41172833e-01 6.51711841e-01] [8.58827167e-01 4.29413583e-01 6.51711841e-01] [7.62746917e-01 2.37253083e-01 1.49548261e-02] [4.74506167e-01 2.37253083e-01 1.49548261e-02] [7.62746917e-01 5.25493833e-01 1.49548261e-02] [2.37253083e-01 7.62746917e-01 9.85045174e-01] [2.37253083e-01 4.74506167e-01 9.85045174e-01] [5.25493833e-01 7.62746917e-01 9.85045174e-01] [4.29413583e-01 5.70586417e-01 3.48288159e-01] [1.41172833e-01 5.70586417e-01 3.48288159e-01] [4.29413583e-01 8.58827167e-01 3.48288159e-01]] cellpar = Cell([[14.8422404915574, -1.3349690086687692e-16, 3.07776957745145e-16], [-7.4211202457787, 12.853757314766735, 1.84689278223388e-16], [4.639435406863457e-16, 2.372264643928117e-15, 17.407638611962803]]) forces = [[-2.04524766e-27 -1.04553107e-26 -7.67580997e-11] [ 2.04606075e-27 1.04598173e-26 7.67580997e-11] [-2.04280840e-27 -1.04564374e-26 -7.67580997e-11] [ 2.04963834e-27 1.04603807e-26 7.67580997e-11] [-2.04313364e-27 -1.04558741e-26 -7.67580997e-11] [ 2.04638599e-27 1.04615073e-26 7.67580997e-11] [ 8.94535362e-12 -5.16460232e-12 -2.55860332e-11] [-3.76667138e-27 1.03292046e-11 -2.55860332e-11] [-8.94535362e-12 -5.16460232e-12 -2.55860332e-11] [-8.94535362e-12 5.16460232e-12 2.55860332e-11] [ 8.94535362e-12 5.16460232e-12 2.55860332e-11] [ 3.07578165e-27 -1.03292046e-11 2.55860332e-11] [ 8.94535362e-12 -5.16460232e-12 -2.55860332e-11] [-2.20953616e-27 1.03292046e-11 -2.55860332e-11] [-8.94535362e-12 -5.16460232e-12 -2.55860332e-11] [-8.94535362e-12 5.16460232e-12 2.55860332e-11] [ 8.94535362e-12 5.16460232e-12 2.55860332e-11] [ 4.63291687e-27 -1.03292046e-11 2.55860332e-11] [ 8.94535362e-12 -5.16460232e-12 -2.55860332e-11] [-2.32644000e-27 1.03292046e-11 -2.55860332e-11] [-8.94535362e-12 -5.16460232e-12 -2.55860332e-11] [-8.94535362e-12 5.16460232e-12 2.55860332e-11] [ 8.94535362e-12 5.16460232e-12 2.55860332e-11] [ 1.46019452e-27 -1.03292046e-11 2.55860332e-11]] stress = [ 6.91404170e-14 6.91404170e-14 1.09165559e-23 -9.42226400e-30 -1.84271116e-30 2.15851665e-29] energy per atom = -1.7675306374684598 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0