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 09:06:41 142.808107 29.5738 BFGS: 1 09:06:41 118.026542 23.2465 BFGS: 2 09:06:41 97.922855 18.0304 BFGS: 3 09:06:41 86.730555 15.0635 BFGS: 4 09:06:41 79.468490 13.1178 BFGS: 5 09:06:41 74.193102 11.6959 BFGS: 6 09:06:41 70.083101 10.5903 BFGS: 7 09:06:41 66.726780 9.6948 BFGS: 8 09:06:41 63.890140 8.9483 BFGS: 9 09:06:41 61.429178 8.3124 BFGS: 10 09:06:41 59.249918 7.7616 BFGS: 11 09:06:41 57.288188 7.4453 BFGS: 12 09:06:41 55.498556 7.2582 BFGS: 13 09:06:41 53.847890 7.1099 BFGS: 14 09:06:41 52.311422 6.9666 BFGS: 15 09:06:41 50.870240 6.8275 BFGS: 16 09:06:41 49.510000 6.6913 BFGS: 17 09:06:41 48.221163 6.5583 BFGS: 18 09:06:41 46.994669 6.4287 BFGS: 19 09:06:41 45.822836 6.3020 BFGS: 20 09:06:41 44.699342 6.1782 BFGS: 21 09:06:41 43.618926 6.0570 BFGS: 22 09:06:41 42.577163 5.9382 BFGS: 23 09:06:41 41.570287 5.8217 BFGS: 24 09:06:41 40.595059 5.7074 BFGS: 25 09:06:41 39.648658 5.5952 BFGS: 26 09:06:41 38.728598 5.4850 BFGS: 27 09:06:41 37.832658 5.3767 BFGS: 28 09:06:41 36.958820 5.2702 BFGS: 29 09:06:41 36.105231 5.1655 BFGS: 30 09:06:41 35.270152 5.0624 BFGS: 31 09:06:41 34.451932 4.9610 BFGS: 32 09:06:41 33.648978 4.8612 BFGS: 33 09:06:41 32.859733 4.7629 BFGS: 34 09:06:41 32.082668 4.6759 BFGS: 35 09:06:41 31.316270 4.5926 BFGS: 36 09:06:41 30.559053 4.5111 BFGS: 37 09:06:41 29.809571 4.4313 BFGS: 38 09:06:41 29.066444 4.3532 BFGS: 39 09:06:41 28.328402 4.2768 BFGS: 40 09:06:41 27.594324 4.2018 BFGS: 41 09:06:41 26.863294 4.1283 BFGS: 42 09:06:41 26.134647 4.0561 BFGS: 43 09:06:41 25.408021 3.9850 BFGS: 44 09:06:41 24.683390 3.9151 BFGS: 45 09:06:41 23.960892 3.8460 BFGS: 46 09:06:41 23.241409 3.7778 BFGS: 47 09:06:41 22.526037 3.7104 BFGS: 48 09:06:41 21.816207 3.6439 BFGS: 49 09:06:41 21.113531 3.5785 BFGS: 50 09:06:41 20.419193 3.5214 BFGS: 51 09:06:41 19.733732 3.4700 BFGS: 52 09:06:41 19.057518 3.4228 BFGS: 53 09:06:41 18.389592 3.3811 BFGS: 54 09:06:41 17.728049 3.3459 BFGS: 55 09:06:41 17.071369 3.3163 BFGS: 56 09:06:41 16.421548 3.2908 BFGS: 57 09:06:41 15.779048 3.2680 BFGS: 58 09:06:41 15.144904 3.2478 BFGS: 59 09:06:41 14.519529 3.2300 BFGS: 60 09:06:41 13.904262 3.2145 BFGS: 61 09:06:41 13.300407 3.2009 BFGS: 62 09:06:41 12.709054 3.1891 BFGS: 63 09:06:41 12.131026 3.1786 BFGS: 64 09:06:41 11.566846 3.1691 BFGS: 65 09:06:41 11.016737 3.1603 BFGS: 66 09:06:41 10.480640 3.1518 BFGS: 67 09:06:41 9.958258 3.1434 BFGS: 68 09:06:41 9.449105 3.1347 BFGS: 69 09:06:41 8.952559 3.1255 BFGS: 70 09:06:42 8.467918 3.1157 BFGS: 71 09:06:42 7.994437 3.1050 BFGS: 72 09:06:42 7.531369 3.0935 BFGS: 73 09:06:42 7.077991 3.0809 BFGS: 74 09:06:42 6.633619 3.0673 BFGS: 75 09:06:42 6.197619 3.0526 BFGS: 76 09:06:42 5.769417 3.0369 BFGS: 77 09:06:42 5.348497 3.0201 BFGS: 78 09:06:42 4.934397 3.0023 BFGS: 79 09:06:42 4.526712 2.9835 BFGS: 80 09:06:42 4.125085 2.9639 BFGS: 81 09:06:42 3.729205 2.9433 BFGS: 82 09:06:42 3.338800 2.9220 BFGS: 83 09:06:42 2.953632 2.8999 BFGS: 84 09:06:42 2.573495 2.8772 BFGS: 85 09:06:42 2.198210 2.8538 BFGS: 86 09:06:42 1.827620 2.8299 BFGS: 87 09:06:42 1.461572 2.8063 BFGS: 88 09:06:42 1.099285 2.7874 BFGS: 89 09:06:42 0.740331 2.7683 BFGS: 90 09:06:42 0.384648 2.7491 BFGS: 91 09:06:42 0.032179 2.7298 BFGS: 92 09:06:42 -0.317134 2.7105 BFGS: 93 09:06:42 -0.663340 2.6910 BFGS: 94 09:06:42 -1.006491 2.6716 BFGS: 95 09:06:42 -1.346635 2.6520 BFGS: 96 09:06:42 -1.683815 2.6325 BFGS: 97 09:06:42 -2.018078 2.6129 BFGS: 98 09:06:42 -2.349463 2.5933 BFGS: 99 09:06:42 -2.678059 2.5749 BFGS: 100 09:06:42 -3.004079 2.5575 BFGS: 101 09:06:42 -3.327557 2.5401 BFGS: 102 09:06:42 -3.648525 2.5229 BFGS: 103 09:06:42 -3.967016 2.5057 BFGS: 104 09:06:42 -4.283060 2.4887 BFGS: 105 09:06:42 -4.596687 2.4717 BFGS: 106 09:06:42 -4.907928 2.4548 BFGS: 107 09:06:42 -5.216812 2.4380 BFGS: 108 09:06:42 -5.523368 2.4213 BFGS: 109 09:06:42 -5.827626 2.4047 BFGS: 110 09:06:42 -6.129614 2.3882 BFGS: 111 09:06:42 -6.429359 2.3717 BFGS: 112 09:06:42 -6.726890 2.3554 BFGS: 113 09:06:42 -7.022235 2.3391 BFGS: 114 09:06:42 -7.315421 2.3229 BFGS: 115 09:06:42 -7.606475 2.3068 BFGS: 116 09:06:42 -7.895424 2.2908 BFGS: 117 09:06:42 -8.182296 2.2749 BFGS: 118 09:06:42 -8.467118 2.2591 BFGS: 119 09:06:42 -8.749916 2.2433 BFGS: 120 09:06:42 -9.030717 2.2277 BFGS: 121 09:06:42 -9.309548 2.2121 BFGS: 122 09:06:42 -9.586436 2.1966 BFGS: 123 09:06:42 -9.861409 2.1813 BFGS: 124 09:06:42 -10.134493 2.1660 BFGS: 125 09:06:42 -10.405715 2.1508 BFGS: 126 09:06:42 -10.675103 2.1357 BFGS: 127 09:06:42 -10.942685 2.1206 BFGS: 128 09:06:42 -11.208487 2.1057 BFGS: 129 09:06:42 -11.472539 2.0909 BFGS: 130 09:06:42 -11.734868 2.0761 BFGS: 131 09:06:42 -11.995503 2.0615 BFGS: 132 09:06:42 -12.254473 2.0469 BFGS: 133 09:06:42 -12.511806 2.0325 BFGS: 134 09:06:42 -12.767533 2.0181 BFGS: 135 09:06:42 -13.021682 2.0038 BFGS: 136 09:06:42 -13.274286 1.9896 BFGS: 137 09:06:42 -13.525373 1.9755 BFGS: 138 09:06:42 -13.774975 1.9614 BFGS: 139 09:06:42 -14.023123 1.9475 BFGS: 140 09:06:42 -14.269850 1.9336 BFGS: 141 09:06:42 -14.515188 1.9198 BFGS: 142 09:06:42 -14.759169 1.9061 BFGS: 143 09:06:42 -15.001826 1.8924 BFGS: 144 09:06:42 -15.243194 1.8788 BFGS: 145 09:06:42 -15.483307 1.8653 BFGS: 146 09:06:42 -15.722198 1.8519 BFGS: 147 09:06:42 -15.959904 1.8385 BFGS: 148 09:06:42 -16.196458 1.8252 BFGS: 149 09:06:42 -16.431897 1.8119 BFGS: 150 09:06:42 -16.666256 1.7987 BFGS: 151 09:06:42 -16.899572 1.7855 BFGS: 152 09:06:42 -17.131880 1.7723 BFGS: 153 09:06:42 -17.363217 1.7592 BFGS: 154 09:06:42 -17.593619 1.7461 BFGS: 155 09:06:42 -17.823121 1.7331 BFGS: 156 09:06:42 -18.051753 1.7198 BFGS: 157 09:06:42 -18.278999 1.7053 BFGS: 158 09:06:42 -18.504327 1.6906 BFGS: 159 09:06:42 -18.727758 1.6759 BFGS: 160 09:06:42 -18.949313 1.6612 BFGS: 161 09:06:42 -19.169010 1.6464 BFGS: 162 09:06:42 -19.386869 1.6316 BFGS: 163 09:06:42 -19.602907 1.6168 BFGS: 164 09:06:42 -19.817139 1.6019 BFGS: 165 09:06:42 -20.029581 1.5870 BFGS: 166 09:06:42 -20.240246 1.5722 BFGS: 167 09:06:42 -20.449147 1.5573 BFGS: 168 09:06:42 -20.656295 1.5424 BFGS: 169 09:06:42 -20.861700 1.5275 BFGS: 170 09:06:42 -21.065371 1.5126 BFGS: 171 09:06:42 -21.267314 1.4977 BFGS: 172 09:06:42 -21.467535 1.4829 BFGS: 173 09:06:42 -21.666038 1.4680 BFGS: 174 09:06:42 -21.862826 1.4531 BFGS: 175 09:06:42 -22.057899 1.4382 BFGS: 176 09:06:42 -22.251483 1.4267 BFGS: 177 09:06:42 -22.443785 1.4157 BFGS: 178 09:06:42 -22.634816 1.4050 BFGS: 179 09:06:42 -22.824587 1.3946 BFGS: 180 09:06:42 -23.013108 1.3843 BFGS: 181 09:06:42 -23.200385 1.3742 BFGS: 182 09:06:42 -23.386424 1.3642 BFGS: 183 09:06:43 -23.571229 1.3544 BFGS: 184 09:06:43 -23.754800 1.3447 BFGS: 185 09:06:43 -23.937138 1.3351 BFGS: 186 09:06:43 -24.118264 1.3263 BFGS: 187 09:06:43 -24.298327 1.3185 BFGS: 188 09:06:43 -24.477355 1.3107 BFGS: 189 09:06:43 -24.655347 1.3030 BFGS: 190 09:06:43 -24.832299 1.2953 BFGS: 191 09:06:43 -25.008210 1.2876 BFGS: 192 09:06:43 -25.183073 1.2800 BFGS: 193 09:06:43 -25.356884 1.2725 BFGS: 194 09:06:43 -25.529637 1.2649 BFGS: 195 09:06:43 -25.701326 1.2575 BFGS: 196 09:06:43 -25.871944 1.2500 BFGS: 197 09:06:43 -26.041485 1.2426 BFGS: 198 09:06:43 -26.209940 1.2352 BFGS: 199 09:06:43 -26.377303 1.2279 BFGS: 200 09:06:43 -26.543567 1.2208 BFGS: 201 09:06:43 -26.708765 1.2141 BFGS: 202 09:06:43 -26.872898 1.2074 BFGS: 203 09:06:43 -27.035958 1.2008 BFGS: 204 09:06:43 -27.197937 1.1942 BFGS: 205 09:06:43 -27.358830 1.1876 BFGS: 206 09:06:43 -27.518308 1.1795 BFGS: 207 09:06:43 -27.675489 1.1710 BFGS: 208 09:06:43 -27.830353 1.1624 BFGS: 209 09:06:43 -27.982957 1.1540 BFGS: 210 09:06:43 -28.133355 1.1456 BFGS: 211 09:06:43 -28.281602 1.1372 BFGS: 212 09:06:43 -28.427749 1.1290 BFGS: 213 09:06:43 -28.571849 1.1210 BFGS: 214 09:06:43 -28.713951 1.1130 BFGS: 215 09:06:43 -28.854107 1.1051 BFGS: 216 09:06:43 -28.992362 1.0974 BFGS: 217 09:06:43 -29.128764 1.0898 BFGS: 218 09:06:43 -29.263358 1.0824 BFGS: 219 09:06:43 -29.396186 1.0750 BFGS: 220 09:06:43 -29.527291 1.0678 BFGS: 221 09:06:43 -29.656712 1.0608 BFGS: 222 09:06:43 -29.784489 1.0538 BFGS: 223 09:06:43 -29.910658 1.0470 BFGS: 224 09:06:43 -30.035255 1.0402 BFGS: 225 09:06:43 -30.158315 1.0336 BFGS: 226 09:06:43 -30.279870 1.0271 BFGS: 227 09:06:43 -30.399951 1.0206 BFGS: 228 09:06:43 -30.518589 1.0143 BFGS: 229 09:06:43 -30.635813 1.0080 BFGS: 230 09:06:43 -30.751650 1.0019 BFGS: 231 09:06:43 -30.866128 0.9958 BFGS: 232 09:06:43 -30.979273 0.9897 BFGS: 233 09:06:43 -31.091109 0.9837 BFGS: 234 09:06:43 -31.201660 0.9778 BFGS: 235 09:06:43 -31.310949 0.9719 BFGS: 236 09:06:43 -31.418999 0.9661 BFGS: 237 09:06:43 -31.525832 0.9604 BFGS: 238 09:06:43 -31.631468 0.9546 BFGS: 239 09:06:43 -31.735928 0.9489 BFGS: 240 09:06:43 -31.839231 0.9433 BFGS: 241 09:06:43 -31.941397 0.9376 BFGS: 242 09:06:43 -32.042445 0.9320 BFGS: 243 09:06:43 -32.142392 0.9264 BFGS: 244 09:06:43 -32.241257 0.9209 BFGS: 245 09:06:43 -32.339063 0.9156 BFGS: 246 09:06:43 -32.436103 0.9116 BFGS: 247 09:06:43 -32.532522 0.9076 BFGS: 248 09:06:43 -32.628325 0.9037 BFGS: 249 09:06:43 -32.723518 0.8999 BFGS: 250 09:06:43 -32.818106 0.8961 BFGS: 251 09:06:43 -32.912095 0.8923 BFGS: 252 09:06:43 -33.005490 0.8886 BFGS: 253 09:06:43 -33.098299 0.8848 BFGS: 254 09:06:43 -33.190528 0.8811 BFGS: 255 09:06:43 -33.282181 0.8775 BFGS: 256 09:06:43 -33.373266 0.8738 BFGS: 257 09:06:43 -33.463789 0.8701 BFGS: 258 09:06:43 -33.553757 0.8665 BFGS: 259 09:06:43 -33.643175 0.8629 BFGS: 260 09:06:43 -33.732050 0.8593 BFGS: 261 09:06:43 -33.820388 0.8557 BFGS: 262 09:06:43 -33.908195 0.8521 BFGS: 263 09:06:43 -33.995478 0.8485 BFGS: 264 09:06:43 -34.082242 0.8449 BFGS: 265 09:06:43 -34.168494 0.8413 BFGS: 266 09:06:43 -34.254241 0.8378 BFGS: 267 09:06:43 -34.339487 0.8342 BFGS: 268 09:06:43 -34.424238 0.8307 BFGS: 269 09:06:43 -34.508524 0.8281 BFGS: 270 09:06:43 -34.592408 0.8259 BFGS: 271 09:06:43 -34.675899 0.8238 BFGS: 272 09:06:43 -34.758887 0.8186 BFGS: 273 09:06:43 -34.841247 0.8127 BFGS: 274 09:06:43 -34.923003 0.8068 BFGS: 275 09:06:43 -35.004161 0.8011 BFGS: 276 09:06:43 -35.084725 0.7954 BFGS: 277 09:06:43 -35.164699 0.7897 BFGS: 278 09:06:43 -35.244091 0.7841 BFGS: 279 09:06:43 -35.322904 0.7786 BFGS: 280 09:06:43 -35.401144 0.7731 BFGS: 281 09:06:43 -35.478819 0.7676 BFGS: 282 09:06:43 -35.555932 0.7621 BFGS: 283 09:06:43 -35.632489 0.7566 BFGS: 284 09:06:43 -35.708498 0.7512 BFGS: 285 09:06:43 -35.783962 0.7458 BFGS: 286 09:06:43 -35.858888 0.7404 BFGS: 287 09:06:43 -35.933281 0.7350 BFGS: 288 09:06:43 -36.007146 0.7296 BFGS: 289 09:06:43 -36.080489 0.7243 BFGS: 290 09:06:43 -36.153315 0.7190 BFGS: 291 09:06:43 -36.225629 0.7136 BFGS: 292 09:06:43 -36.297436 0.7083 BFGS: 293 09:06:43 -36.368740 0.7030 BFGS: 294 09:06:43 -36.439546 0.6978 BFGS: 295 09:06:43 -36.509860 0.6925 BFGS: 296 09:06:44 -36.579684 0.6872 BFGS: 297 09:06:44 -36.649023 0.6838 BFGS: 298 09:06:44 -36.717882 0.6836 BFGS: 299 09:06:44 -36.786265 0.6833 BFGS: 300 09:06:44 -36.854174 0.6830 BFGS: 301 09:06:44 -36.921615 0.6825 BFGS: 302 09:06:44 -36.988590 0.6820 BFGS: 303 09:06:44 -37.055104 0.6813 BFGS: 304 09:06:44 -37.121159 0.6806 BFGS: 305 09:06:44 -37.186759 0.6798 BFGS: 306 09:06:44 -37.251907 0.6789 BFGS: 307 09:06:44 -37.316607 0.6780 BFGS: 308 09:06:44 -37.380860 0.6769 BFGS: 309 09:06:44 -37.444671 0.6758 BFGS: 310 09:06:44 -37.508041 0.6746 BFGS: 311 09:06:44 -37.570974 0.6734 BFGS: 312 09:06:44 -37.633472 0.6721 BFGS: 313 09:06:44 -37.695538 0.6707 BFGS: 314 09:06:44 -37.757174 0.6693 BFGS: 315 09:06:44 -37.818382 0.6677 BFGS: 316 09:06:44 -37.879165 0.6662 BFGS: 317 09:06:44 -37.939525 0.6646 BFGS: 318 09:06:44 -37.999464 0.6629 BFGS: 319 09:06:44 -38.058984 0.6611 BFGS: 320 09:06:44 -38.118088 0.6593 BFGS: 321 09:06:44 -38.176776 0.6575 BFGS: 322 09:06:44 -38.235052 0.6556 BFGS: 323 09:06:44 -38.292916 0.6537 BFGS: 324 09:06:44 -38.350371 0.6517 BFGS: 325 09:06:44 -38.407419 0.6497 BFGS: 326 09:06:44 -38.464060 0.6476 BFGS: 327 09:06:44 -38.520297 0.6455 BFGS: 328 09:06:44 -38.576131 0.6433 BFGS: 329 09:06:44 -38.631564 0.6411 BFGS: 330 09:06:44 -38.686597 0.6388 BFGS: 331 09:06:44 -38.741231 0.6366 BFGS: 332 09:06:44 -38.795473 0.6342 BFGS: 333 09:06:44 -38.849326 0.6319 BFGS: 334 09:06:44 -38.902792 0.6295 BFGS: 335 09:06:44 -38.955873 0.6271 BFGS: 336 09:06:44 -39.008569 0.6247 BFGS: 337 09:06:44 -39.060883 0.6222 BFGS: 338 09:06:44 -39.112814 0.6197 BFGS: 339 09:06:44 -39.164365 0.6172 BFGS: 340 09:06:44 -39.215536 0.6147 BFGS: 341 09:06:44 -39.266329 0.6121 BFGS: 342 09:06:44 -39.316744 0.6095 BFGS: 343 09:06:44 -39.366782 0.6069 BFGS: 344 09:06:44 -39.416444 0.6042 BFGS: 345 09:06:44 -39.465732 0.6015 BFGS: 346 09:06:44 -39.514645 0.5988 BFGS: 347 09:06:44 -39.563185 0.5961 BFGS: 348 09:06:44 -39.611353 0.5933 BFGS: 349 09:06:44 -39.659149 0.5905 BFGS: 350 09:06:44 -39.706574 0.5877 BFGS: 351 09:06:44 -39.753628 0.5849 BFGS: 352 09:06:44 -39.800313 0.5820 BFGS: 353 09:06:44 -39.846629 0.5791 BFGS: 354 09:06:44 -39.892576 0.5762 BFGS: 355 09:06:44 -39.938155 0.5733 BFGS: 356 09:06:44 -39.983366 0.5703 BFGS: 357 09:06:44 -40.028211 0.5673 BFGS: 358 09:06:44 -40.072689 0.5643 BFGS: 359 09:06:44 -40.116801 0.5613 BFGS: 360 09:06:44 -40.160547 0.5583 BFGS: 361 09:06:44 -40.203928 0.5552 BFGS: 362 09:06:44 -40.246943 0.5521 BFGS: 363 09:06:44 -40.289594 0.5490 BFGS: 364 09:06:44 -40.331881 0.5458 BFGS: 365 09:06:44 -40.373803 0.5427 BFGS: 366 09:06:44 -40.415361 0.5395 BFGS: 367 09:06:44 -40.456555 0.5363 BFGS: 368 09:06:44 -40.497385 0.5330 BFGS: 369 09:06:44 -40.537852 0.5297 BFGS: 370 09:06:44 -40.577955 0.5265 BFGS: 371 09:06:44 -40.617694 0.5231 BFGS: 372 09:06:44 -40.657070 0.5198 BFGS: 373 09:06:44 -40.696082 0.5164 BFGS: 374 09:06:44 -40.734730 0.5130 BFGS: 375 09:06:44 -40.773015 0.5096 BFGS: 376 09:06:44 -40.810935 0.5061 BFGS: 377 09:06:44 -40.848491 0.5027 BFGS: 378 09:06:44 -40.885682 0.4992 BFGS: 379 09:06:44 -40.922509 0.4956 BFGS: 380 09:06:44 -40.958970 0.4920 BFGS: 381 09:06:44 -40.995066 0.4884 BFGS: 382 09:06:44 -41.030796 0.4848 BFGS: 383 09:06:44 -41.066160 0.4811 BFGS: 384 09:06:44 -41.101157 0.4774 BFGS: 385 09:06:44 -41.135786 0.4737 BFGS: 386 09:06:44 -41.170047 0.4699 BFGS: 387 09:06:44 -41.203940 0.4661 BFGS: 388 09:06:44 -41.237463 0.4623 BFGS: 389 09:06:44 -41.270617 0.4584 BFGS: 390 09:06:44 -41.303399 0.4545 BFGS: 391 09:06:44 -41.335810 0.4505 BFGS: 392 09:06:44 -41.367911 0.4465 BFGS: 393 09:06:44 -41.399777 0.4425 BFGS: 394 09:06:44 -41.431397 0.4385 BFGS: 395 09:06:44 -41.462779 0.4345 BFGS: 396 09:06:44 -41.493931 0.4305 BFGS: 397 09:06:44 -41.524863 0.4265 BFGS: 398 09:06:44 -41.555581 0.4226 BFGS: 399 09:06:44 -41.586093 0.4187 BFGS: 400 09:06:44 -41.616407 0.4148 BFGS: 401 09:06:44 -41.646529 0.4110 BFGS: 402 09:06:44 -41.676466 0.4072 BFGS: 403 09:06:44 -41.706224 0.4034 BFGS: 404 09:06:44 -41.735811 0.3997 BFGS: 405 09:06:44 -41.765226 0.3946 BFGS: 406 09:06:44 -41.794087 0.3800 BFGS: 407 09:06:44 -41.822112 0.3657 BFGS: 408 09:06:44 -41.849313 0.3516 BFGS: 409 09:06:44 -41.875703 0.3378 BFGS: 410 09:06:45 -41.901294 0.3241 BFGS: 411 09:06:45 -41.926096 0.3107 BFGS: 412 09:06:45 -41.950119 0.2974 BFGS: 413 09:06:45 -41.973375 0.2843 BFGS: 414 09:06:45 -41.995872 0.2713 BFGS: 415 09:06:45 -42.017623 0.2586 BFGS: 416 09:06:45 -42.038635 0.2459 BFGS: 417 09:06:45 -42.058921 0.2334 BFGS: 418 09:06:45 -42.078490 0.2211 BFGS: 419 09:06:45 -42.097353 0.2088 BFGS: 420 09:06:45 -42.115519 0.1967 BFGS: 421 09:06:45 -42.133000 0.1848 BFGS: 422 09:06:45 -42.149806 0.1730 BFGS: 423 09:06:45 -42.165948 0.1613 BFGS: 424 09:06:45 -42.181436 0.1498 BFGS: 425 09:06:45 -42.196282 0.1384 BFGS: 426 09:06:45 -42.210497 0.1271 BFGS: 427 09:06:45 -42.224090 0.1160 BFGS: 428 09:06:45 -42.237075 0.1117 BFGS: 429 09:06:45 -42.249461 0.1077 BFGS: 430 09:06:45 -42.261260 0.1038 BFGS: 431 09:06:45 -42.272484 0.0999 BFGS: 432 09:06:45 -42.283144 0.0960 BFGS: 433 09:06:45 -42.293251 0.0922 BFGS: 434 09:06:45 -42.302817 0.0884 BFGS: 435 09:06:45 -42.311855 0.0846 BFGS: 436 09:06:45 -42.320375 0.0809 BFGS: 437 09:06:45 -42.328391 0.0772 BFGS: 438 09:06:45 -42.335914 0.0736 BFGS: 439 09:06:45 -42.342957 0.0700 BFGS: 440 09:06:45 -42.349532 0.0664 BFGS: 441 09:06:45 -42.355653 0.0629 BFGS: 442 09:06:45 -42.361381 0.0594 BFGS: 443 09:06:45 -42.366784 0.0560 BFGS: 444 09:06:45 -42.371865 0.0527 BFGS: 445 09:06:45 -42.376630 0.0494 BFGS: 446 09:06:45 -42.381084 0.0462 BFGS: 447 09:06:45 -42.385231 0.0444 BFGS: 448 09:06:45 -42.389077 0.0479 BFGS: 449 09:06:45 -42.392626 0.0512 BFGS: 450 09:06:45 -42.395884 0.0544 BFGS: 451 09:06:45 -42.398856 0.0575 BFGS: 452 09:06:45 -42.401550 0.0604 BFGS: 453 09:06:45 -42.403971 0.0631 BFGS: 454 09:06:45 -42.406127 0.0656 BFGS: 455 09:06:45 -42.408025 0.0678 BFGS: 456 09:06:45 -42.409676 0.0698 BFGS: 457 09:06:45 -42.411090 0.0715 BFGS: 458 09:06:45 -42.412281 0.0728 BFGS: 459 09:06:45 -42.413267 0.0737 BFGS: 460 09:06:45 -42.414072 0.0739 BFGS: 461 09:06:45 -42.414731 0.0733 BFGS: 462 09:06:45 -42.415304 0.0715 BFGS: 463 09:06:45 -42.415921 0.0677 BFGS: 464 09:06:45 -42.416645 0.0625 BFGS: 465 09:06:45 -42.417311 0.0573 BFGS: 466 09:06:45 -42.417920 0.0519 BFGS: 467 09:06:45 -42.418470 0.0465 BFGS: 468 09:06:45 -42.418963 0.0411 BFGS: 469 09:06:45 -42.419396 0.0356 BFGS: 470 09:06:45 -42.419770 0.0301 BFGS: 471 09:06:45 -42.420083 0.0245 BFGS: 472 09:06:45 -42.420336 0.0189 BFGS: 473 09:06:45 -42.420527 0.0133 BFGS: 474 09:06:45 -42.420656 0.0099 BFGS: 475 09:06:45 -42.420721 0.0071 BFGS: 476 09:06:45 -42.420729 0.0051 BFGS: 477 09:06:45 -42.420731 0.0039 BFGS: 478 09:06:45 -42.420735 0.0005 BFGS: 479 09:06:45 -42.420735 0.0001 BFGS: 480 09:06:45 -42.420735 0.0000 BFGS: 481 09:06:45 -42.420735 0.0000 BFGS: 482 09:06:45 -42.420735 0.0000 BFGS: 483 09:06:45 -42.420735 0.0000 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