element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_aP28_2_4i_10i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2534', '0.96116801', '2.2726996', '95.9689', '81.1015', '89.5082', '0.094900612', '0.56678837', '0.62698372', '0.40608985', '0.031988114', '0.35682077', '0.40725966', '0.53038484', '0.85755825', '0.093785833', '0.068427484', '0.12670551', '0.39493432', '0.33445051', '0.6612581', '0.083425767', '0.80611489', '0.35361708', '0.084285722', '0.3048354', '0.85307972', '0.39326532', '0.83593757', '0.16146417', '0.30244009', '0.86079952', '0.53673844', '0.20835705', '0.34847345', '0.46423572', '0.20905005', '0.8485563', '0.96461926', '0.30172821', '0.3615316', '0.036199912', '0.25092858', '0.83780951', '0.75205026', '0.24940442', '0.33935911', '0.2516345'] model name: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.09490061 0.56678837 0.62698372] [0.40608985 0.03198811 0.35682077] [0.40725966 0.53038484 0.85755825] [0.09378583 0.06842748 0.12670551] [0.39493432 0.33445051 0.6612581 ] [0.08342577 0.80611489 0.35361708] [0.08428572 0.3048354 0.85307972] [0.39326532 0.83593757 0.16146417] [0.30244009 0.86079952 0.53673844] [0.20835705 0.34847345 0.46423572] [0.20905005 0.8485563 0.96461926] [0.30172821 0.3615316 0.03619991] [0.25092858 0.83780951 0.75205026] [0.24940442 0.33935911 0.2516345 ]] spacegroup = 2 cell = [[5.2534, 0, 0], [0.043341140440124, 5.0492139888843, 0], [1.8468403762078, -1.2574603137783, 11.728480146382]] ========================================= Step Time Energy fmax BFGS: 0 10:28:24 -103.756572 2.9850 BFGS: 1 10:28:24 -104.975096 2.9221 BFGS: 2 10:28:24 -106.171827 2.9381 BFGS: 3 10:28:24 -106.920198 2.8864 BFGS: 4 10:28:24 -107.449021 2.7501 BFGS: 5 10:28:24 -107.894420 2.6018 BFGS: 6 10:28:24 -108.306382 2.4664 BFGS: 7 10:28:24 -108.707806 2.3331 BFGS: 8 10:28:24 -109.113487 2.4651 BFGS: 9 10:28:24 -109.596926 6.3166 BFGS: 10 10:28:24 -110.100626 7.3342 BFGS: 11 10:28:24 -110.556098 7.2597 BFGS: 12 10:28:24 -111.181526 7.5628 BFGS: 13 10:28:24 -111.635677 7.4253 BFGS: 14 10:28:24 -112.144103 7.3447 BFGS: 15 10:28:24 -112.522836 7.7533 BFGS: 16 10:28:24 -113.354505 6.1662 BFGS: 17 10:28:24 -113.559951 7.0579 BFGS: 18 10:28:24 -113.915438 6.1523 BFGS: 19 10:28:24 -114.258296 4.0552 BFGS: 20 10:28:24 -114.489528 3.0460 BFGS: 21 10:28:24 -114.713113 3.1864 BFGS: 22 10:28:24 -114.951351 3.3103 BFGS: 23 10:28:24 -115.175758 3.3227 BFGS: 24 10:28:24 -115.385115 3.2316 BFGS: 25 10:28:25 -115.575497 3.0137 BFGS: 26 10:28:25 -115.744631 2.6645 BFGS: 27 10:28:25 -115.893578 2.4858 BFGS: 28 10:28:25 -116.027127 2.2490 BFGS: 29 10:28:25 -116.141284 2.9205 BFGS: 30 10:28:25 -116.265701 1.9497 BFGS: 31 10:28:25 -116.369422 3.0777 BFGS: 32 10:28:25 -116.508024 9.3304 BFGS: 33 10:28:25 -116.592422 10.5654 BFGS: 34 10:28:25 -116.727699 9.7303 BFGS: 35 10:28:25 -116.930514 8.3508 BFGS: 36 10:28:25 -117.188346 10.0394 BFGS: 37 10:28:25 -117.272523 7.0524 BFGS: 38 10:28:25 -117.514258 6.9904 BFGS: 39 10:28:25 -117.356485 7.6395 BFGS: 40 10:28:25 -117.701733 4.2123 BFGS: 41 10:28:25 -117.729803 3.0930 BFGS: 42 10:28:25 -117.772830 3.0034 BFGS: 43 10:28:25 -117.813030 1.7049 BFGS: 44 10:28:25 -117.853491 1.5419 BFGS: 45 10:28:25 -117.902568 2.0101 BFGS: 46 10:28:25 -117.933110 1.7251 BFGS: 47 10:28:25 -117.968792 2.0864 BFGS: 48 10:28:25 -118.004870 1.6785 BFGS: 49 10:28:25 -118.049293 1.7283 BFGS: 50 10:28:25 -118.091831 1.8601 BFGS: 51 10:28:25 -118.134058 2.3410 BFGS: 52 10:28:25 -118.177879 2.6475 BFGS: 53 10:28:25 -118.224286 2.8035 BFGS: 54 10:28:25 -118.280455 2.7944 BFGS: 55 10:28:25 -118.329975 3.1286 BFGS: 56 10:28:25 -118.391904 3.8849 BFGS: 57 10:28:25 -118.453098 4.4825 BFGS: 58 10:28:25 -118.561103 5.9916 BFGS: 59 10:28:25 -118.781767 7.0952 BFGS: 60 10:28:25 -119.033352 7.5705 BFGS: 61 10:28:25 -119.253332 5.6993 BFGS: 62 10:28:25 -119.378440 3.2211 BFGS: 63 10:28:25 -119.478152 1.4787 BFGS: 64 10:28:25 -119.517811 1.8489 BFGS: 65 10:28:25 -119.556986 1.4098 BFGS: 66 10:28:25 -119.569735 2.8148 BFGS: 67 10:28:25 -119.599018 1.4030 BFGS: 68 10:28:25 -119.616976 1.1205 BFGS: 69 10:28:25 -119.639573 1.1396 BFGS: 70 10:28:25 -119.673322 2.4444 BFGS: 71 10:28:25 -119.712462 4.7660 BFGS: 72 10:28:25 -119.794613 7.3980 BFGS: 73 10:28:25 -119.886969 7.6045 BFGS: 74 10:28:25 -119.899062 7.2122 BFGS: 75 10:28:25 -120.180427 7.0164 BFGS: 76 10:28:25 -120.508711 4.3937 BFGS: 77 10:28:25 -120.506420 1.6792 BFGS: 78 10:28:25 -120.564733 1.4302 BFGS: 79 10:28:25 -120.448374 6.1627 BFGS: 80 10:28:25 -120.620142 1.5571 BFGS: 81 10:28:25 -120.639170 1.4768 BFGS: 82 10:28:25 -120.656827 2.1491 BFGS: 83 10:28:25 -120.693505 1.5021 BFGS: 84 10:28:25 -120.727291 1.5148 BFGS: 85 10:28:25 -120.779189 3.9648 BFGS: 86 10:28:25 -120.830588 4.5667 BFGS: 87 10:28:25 -120.879139 5.0104 BFGS: 88 10:28:25 -120.926639 5.3666 BFGS: 89 10:28:25 -120.974560 5.6818 BFGS: 90 10:28:25 -121.024689 5.9997 BFGS: 91 10:28:25 -121.079740 6.3968 BFGS: 92 10:28:25 -121.143759 6.8079 BFGS: 93 10:28:25 -121.223314 6.5062 BFGS: 94 10:28:25 -121.286103 5.8677 BFGS: 95 10:28:25 -121.349004 4.4572 BFGS: 96 10:28:25 -121.410268 3.8600 BFGS: 97 10:28:25 -121.443465 3.0632 BFGS: 98 10:28:25 -121.498603 2.9235 BFGS: 99 10:28:25 -121.553469 2.2523 BFGS: 100 10:28:25 -121.643746 2.6950 BFGS: 101 10:28:25 -121.679519 1.1199 BFGS: 102 10:28:25 -121.736336 1.5283 BFGS: 103 10:28:25 -121.796630 1.9214 BFGS: 104 10:28:25 -121.843192 1.6860 BFGS: 105 10:28:25 -121.905549 1.8875 BFGS: 106 10:28:25 -121.934193 1.5994 BFGS: 107 10:28:25 -121.965987 1.3385 BFGS: 108 10:28:25 -121.985302 1.4519 BFGS: 109 10:28:25 -122.011187 1.1113 BFGS: 110 10:28:25 -122.028713 1.3284 BFGS: 111 10:28:25 -122.042734 1.8152 BFGS: 112 10:28:25 -122.056473 1.8828 BFGS: 113 10:28:25 -122.071401 1.9737 BFGS: 114 10:28:25 -122.091935 1.6410 BFGS: 115 10:28:25 -122.206721 6.3229 BFGS: 116 10:28:25 -122.443506 5.2901 BFGS: 117 10:28:25 -122.490003 4.3791 BFGS: 118 10:28:25 -122.568436 3.1775 BFGS: 119 10:28:25 -122.636842 2.0929 BFGS: 120 10:28:25 -122.665347 2.3446 BFGS: 121 10:28:25 -122.717177 2.9197 BFGS: 122 10:28:25 -122.780339 1.4147 BFGS: 123 10:28:25 -122.829548 1.7217 BFGS: 124 10:28:25 -122.867586 1.5599 BFGS: 125 10:28:25 -122.890073 2.3938 BFGS: 126 10:28:25 -122.926813 1.4289 BFGS: 127 10:28:25 -122.955093 1.2947 BFGS: 128 10:28:25 -123.008413 1.7354 BFGS: 129 10:28:25 -123.039234 1.6202 BFGS: 130 10:28:25 -123.063699 1.2363 BFGS: 131 10:28:25 -123.074604 1.1536 BFGS: 132 10:28:25 -123.084833 1.1340 BFGS: 133 10:28:26 -123.094663 1.0697 BFGS: 134 10:28:26 -123.102327 1.2129 BFGS: 135 10:28:26 -123.113196 1.0867 BFGS: 136 10:28:26 -123.123311 1.6070 BFGS: 137 10:28:26 -123.134569 1.1290 BFGS: 138 10:28:26 -123.148265 1.1873 BFGS: 139 10:28:26 -123.161591 1.3090 BFGS: 140 10:28:26 -123.172461 1.3981 BFGS: 141 10:28:26 -123.188844 1.5178 BFGS: 142 10:28:26 -123.206738 1.5968 BFGS: 143 10:28:26 -123.226348 1.6410 BFGS: 144 10:28:26 -123.247049 1.6585 BFGS: 145 10:28:26 -123.268192 1.6569 BFGS: 146 10:28:26 -123.289184 1.6398 BFGS: 147 10:28:26 -123.309357 1.6083 BFGS: 148 10:28:26 -123.328498 1.5590 BFGS: 149 10:28:26 -123.346745 1.4912 BFGS: 150 10:28:26 -123.364138 1.4090 BFGS: 151 10:28:26 -123.380751 1.3007 BFGS: 152 10:28:26 -123.396766 1.1721 BFGS: 153 10:28:26 -123.412274 1.1237 BFGS: 154 10:28:26 -123.427304 1.0354 BFGS: 155 10:28:26 -123.441874 1.0488 BFGS: 156 10:28:26 -123.455799 1.0113 BFGS: 157 10:28:26 -123.465136 0.8741 BFGS: 158 10:28:26 -123.476882 0.8696 BFGS: 159 10:28:26 -123.484254 0.8501 BFGS: 160 10:28:26 -123.489438 0.9924 BFGS: 161 10:28:26 -123.496918 1.1174 BFGS: 162 10:28:26 -123.502988 1.1916 BFGS: 163 10:28:26 -123.508017 1.2544 BFGS: 164 10:28:26 -123.512883 1.3328 BFGS: 165 10:28:26 -123.518137 1.4543 BFGS: 166 10:28:26 -123.525334 1.5877 BFGS: 167 10:28:26 -123.532345 1.6614 BFGS: 168 10:28:26 -123.538444 1.6322 BFGS: 169 10:28:26 -123.544113 1.5767 BFGS: 170 10:28:26 -123.550131 1.5248 BFGS: 171 10:28:26 -123.555556 1.5133 BFGS: 172 10:28:26 -123.559820 1.5485 BFGS: 173 10:28:26 -123.562778 1.5821 BFGS: 174 10:28:26 -123.565567 1.6358 BFGS: 175 10:28:26 -123.567954 1.6674 BFGS: 176 10:28:26 -123.569798 1.6805 BFGS: 177 10:28:26 -123.571118 1.6848 BFGS: 178 10:28:26 -123.572255 1.6952 BFGS: 179 10:28:26 -123.573237 1.7388 BFGS: 180 10:28:26 -123.574256 1.7987 BFGS: 181 10:28:26 -123.575453 1.8808 BFGS: 182 10:28:26 -123.577406 1.9764 BFGS: 183 10:28:26 -123.580582 2.0808 BFGS: 184 10:28:26 -123.584619 2.1384 BFGS: 185 10:28:26 -123.589236 2.1553 BFGS: 186 10:28:26 -123.594154 2.1235 BFGS: 187 10:28:26 -123.599001 2.0462 BFGS: 188 10:28:26 -123.603704 1.9538 BFGS: 189 10:28:26 -123.608269 1.9212 BFGS: 190 10:28:26 -123.612707 1.9687 BFGS: 191 10:28:26 -123.616842 2.0746 BFGS: 192 10:28:26 -123.620819 2.1961 BFGS: 193 10:28:26 -123.624723 2.3028 BFGS: 194 10:28:27 -123.628736 2.3723 BFGS: 195 10:28:27 -123.632833 2.3470 BFGS: 196 10:28:27 -123.637069 2.2354 BFGS: 197 10:28:27 -123.640716 1.9984 BFGS: 198 10:28:27 -123.643877 1.7929 BFGS: 199 10:28:27 -123.645554 1.8256 BFGS: 200 10:28:27 -123.647350 1.7467 BFGS: 201 10:28:27 -123.648334 1.8344 BFGS: 202 10:28:27 -123.649048 1.9398 BFGS: 203 10:28:27 -123.649510 2.0217 BFGS: 204 10:28:27 -123.649889 2.1330 BFGS: 205 10:28:27 -123.650496 2.2335 BFGS: 206 10:28:27 -123.651537 2.3467 BFGS: 207 10:28:27 -123.653330 2.4050 BFGS: 208 10:28:27 -123.656210 2.3931 BFGS: 209 10:28:27 -123.660211 2.1919 BFGS: 210 10:28:27 -123.663642 2.0087 BFGS: 211 10:28:27 -123.667300 1.7722 BFGS: 212 10:28:27 -123.670341 1.6076 BFGS: 213 10:28:27 -123.673192 1.4461 BFGS: 214 10:28:27 -123.675651 1.3528 BFGS: 215 10:28:27 -123.678104 1.2782 BFGS: 216 10:28:27 -123.680547 1.2660 BFGS: 217 10:28:27 -123.683222 1.2791 BFGS: 218 10:28:27 -123.686029 1.3504 BFGS: 219 10:28:27 -123.689068 1.4611 BFGS: 220 10:28:27 -123.691969 1.6732 BFGS: 221 10:28:27 -123.693658 1.7913 BFGS: 222 10:28:27 -123.694760 1.8683 BFGS: 223 10:28:27 -123.695698 1.8232 BFGS: 224 10:28:27 -123.696379 1.8191 BFGS: 225 10:28:27 -123.697350 1.7192 BFGS: 226 10:28:27 -123.698526 1.6743 BFGS: 227 10:28:27 -123.699658 1.6379 BFGS: 228 10:28:27 -123.700407 1.7050 BFGS: 229 10:28:27 -123.700909 1.7551 BFGS: 230 10:28:27 -123.701220 1.8178 BFGS: 231 10:28:27 -123.701439 1.8708 BFGS: 232 10:28:27 -123.701553 1.8843 BFGS: 233 10:28:27 -123.701628 1.9008 BFGS: 234 10:28:27 -123.701661 1.9015 BFGS: 235 10:28:27 -123.701692 1.9076 BFGS: 236 10:28:27 -123.701700 1.9105 BFGS: 237 10:28:27 -123.701713 1.9169 BFGS: 238 10:28:27 -123.701726 1.9241 BFGS: 239 10:28:27 -123.701703 1.9645 BFGS: 240 10:28:27 -123.701758 1.9357 BFGS: 241 10:28:27 -123.701768 1.9328 BFGS: 242 10:28:27 -123.701786 1.9254 BFGS: 243 10:28:27 -123.701789 1.9276 BFGS: 244 10:28:27 -123.701791 1.9278 BFGS: 245 10:28:27 -123.701792 1.9292 BFGS: 246 10:28:27 -123.701793 1.9289 BFGS: 247 10:28:27 -123.701793 1.9297 BFGS: 248 10:28:27 -123.701793 1.9296 BFGS: 249 10:28:27 -123.701793 1.9303 BFGS: 250 10:28:27 -123.701793 1.9320 BFGS: 251 10:28:27 -123.701794 1.9343 BFGS: 252 10:28:27 -123.701795 1.9378 BFGS: 253 10:28:27 -123.701797 1.9432 BFGS: 254 10:28:27 -123.701804 1.9508 BFGS: 255 10:28:27 -123.701819 1.9624 BFGS: 256 10:28:27 -123.701860 1.9786 BFGS: 257 10:28:27 -123.701966 2.0026 BFGS: 258 10:28:27 -123.702240 2.0358 BFGS: 259 10:28:27 -123.702952 2.0836 BFGS: 260 10:28:27 -123.704801 2.1459 BFGS: 261 10:28:27 -123.708424 2.1965 BFGS: 262 10:28:27 -123.713323 2.2113 BFGS: 263 10:28:27 -123.719642 2.1962 BFGS: 264 10:28:27 -123.727318 2.1534 BFGS: 265 10:28:28 -123.736379 2.0829 BFGS: 266 10:28:28 -123.746648 1.9875 BFGS: 267 10:28:28 -123.758104 1.8632 BFGS: 268 10:28:28 -123.770256 1.7176 BFGS: 269 10:28:28 -123.783866 1.5260 BFGS: 270 10:28:28 -123.795874 1.3581 BFGS: 271 10:28:28 -123.813845 0.9457 BFGS: 272 10:28:28 -123.821399 0.8556 BFGS: 273 10:28:28 -123.833297 0.6770 BFGS: 274 10:28:28 -123.841201 0.5945 BFGS: 275 10:28:28 -123.845671 0.4985 BFGS: 276 10:28:28 -123.846638 0.4859 BFGS: 277 10:28:28 -123.847919 0.5089 BFGS: 278 10:28:28 -123.848384 0.5182 BFGS: 279 10:28:28 -123.848614 0.4939 BFGS: 280 10:28:28 -123.848756 0.4850 BFGS: 281 10:28:28 -123.848836 0.5305 BFGS: 282 10:28:28 -123.848881 0.5624 BFGS: 283 10:28:28 -123.848909 0.5911 BFGS: 284 10:28:28 -123.848923 0.5976 BFGS: 285 10:28:28 -123.848932 0.6065 BFGS: 286 10:28:28 -123.848935 0.6032 BFGS: 287 10:28:28 -123.848943 0.5997 BFGS: 288 10:28:28 -123.848950 0.5967 BFGS: 289 10:28:28 -123.848970 0.5933 BFGS: 290 10:28:28 -123.849020 0.5914 BFGS: 291 10:28:28 -123.849151 0.5900 BFGS: 292 10:28:28 -123.849484 0.5969 BFGS: 293 10:28:28 -123.850346 0.6057 BFGS: 294 10:28:28 -123.852515 0.6388 BFGS: 295 10:28:28 -123.856617 0.6674 BFGS: 296 10:28:28 -123.861307 0.6879 BFGS: 297 10:28:28 -123.866464 0.6906 BFGS: 298 10:28:28 -123.871971 0.6813 BFGS: 299 10:28:28 -123.877592 0.6524 BFGS: 300 10:28:28 -123.883171 0.6008 BFGS: 301 10:28:28 -123.888473 0.5411 BFGS: 302 10:28:28 -123.893304 0.4843 BFGS: 303 10:28:28 -123.897376 0.4433 BFGS: 304 10:28:28 -123.900534 0.4391 BFGS: 305 10:28:28 -123.902546 0.4387 BFGS: 306 10:28:28 -123.903227 0.4317 BFGS: 307 10:28:28 -123.903304 0.4242 BFGS: 308 10:28:28 -123.904085 0.3330 BFGS: 309 10:28:28 -123.904651 0.2775 BFGS: 310 10:28:28 -123.906440 0.2803 BFGS: 311 10:28:29 -123.909227 0.3561 BFGS: 312 10:28:29 -123.913418 0.2952 BFGS: 313 10:28:29 -123.915413 0.2660 BFGS: 314 10:28:29 -123.917295 0.2408 BFGS: 315 10:28:29 -123.918252 0.2367 BFGS: 316 10:28:29 -123.918743 0.2076 BFGS: 317 10:28:29 -123.918852 0.1945 BFGS: 318 10:28:29 -123.918905 0.2021 BFGS: 319 10:28:29 -123.918933 0.2062 BFGS: 320 10:28:29 -123.918949 0.2123 BFGS: 321 10:28:29 -123.918957 0.2142 BFGS: 322 10:28:29 -123.918961 0.2172 BFGS: 323 10:28:29 -123.918963 0.2168 BFGS: 324 10:28:29 -123.918964 0.2170 BFGS: 325 10:28:29 -123.918965 0.2162 BFGS: 326 10:28:29 -123.918965 0.2147 BFGS: 327 10:28:29 -123.918965 0.2140 BFGS: 328 10:28:29 -123.918966 0.2119 BFGS: 329 10:28:29 -123.918967 0.2097 BFGS: 330 10:28:29 -123.918972 0.2059 BFGS: 331 10:28:29 -123.918982 0.2004 BFGS: 332 10:28:29 -123.919011 0.1919 BFGS: 333 10:28:29 -123.919084 0.1962 BFGS: 334 10:28:29 -123.919273 0.2354 BFGS: 335 10:28:29 -123.919736 0.2924 BFGS: 336 10:28:29 -123.920772 0.3555 BFGS: 337 10:28:29 -123.922601 0.3706 BFGS: 338 10:28:29 -123.924601 0.2671 BFGS: 339 10:28:29 -123.925634 0.1000 BFGS: 340 10:28:29 -123.925814 0.0308 BFGS: 341 10:28:29 -123.925825 0.0243 BFGS: 342 10:28:29 -123.925827 0.0232 BFGS: 343 10:28:29 -123.925828 0.0302 BFGS: 344 10:28:29 -123.925828 0.0308 BFGS: 345 10:28:29 -123.925828 0.0311 BFGS: 346 10:28:29 -123.925828 0.0312 BFGS: 347 10:28:29 -123.925828 0.0314 BFGS: 348 10:28:29 -123.925828 0.0316 BFGS: 349 10:28:29 -123.925828 0.0320 BFGS: 350 10:28:29 -123.925829 0.0326 BFGS: 351 10:28:29 -123.925829 0.0336 BFGS: 352 10:28:29 -123.925831 0.0353 BFGS: 353 10:28:29 -123.925837 0.0378 BFGS: 354 10:28:29 -123.925850 0.0424 BFGS: 355 10:28:29 -123.925879 0.0472 BFGS: 356 10:28:30 -123.925927 0.0441 BFGS: 357 10:28:30 -123.925975 0.0281 BFGS: 358 10:28:30 -123.925995 0.0091 BFGS: 359 10:28:30 -123.925998 0.0019 BFGS: 360 10:28:30 -123.925998 0.0015 BFGS: 361 10:28:30 -123.925998 0.0014 BFGS: 362 10:28:30 -123.925998 0.0014 BFGS: 363 10:28:30 -123.925998 0.0014 BFGS: 364 10:28:30 -123.925998 0.0014 BFGS: 365 10:28:30 -123.925998 0.0014 BFGS: 366 10:28:30 -123.925998 0.0014 BFGS: 367 10:28:30 -123.925998 0.0014 BFGS: 368 10:28:30 -123.925998 0.0014 BFGS: 369 10:28:30 -123.925998 0.0015 BFGS: 370 10:28:30 -123.925998 0.0015 BFGS: 371 10:28:30 -123.925998 0.0016 BFGS: 372 10:28:30 -123.925998 0.0017 BFGS: 373 10:28:30 -123.925999 0.0019 BFGS: 374 10:28:30 -123.925999 0.0020 BFGS: 375 10:28:30 -123.925999 0.0015 BFGS: 376 10:28:30 -123.925999 0.0006 BFGS: 377 10:28:30 -123.925999 0.0001 BFGS: 378 10:28:30 -123.925999 0.0000 BFGS: 379 10:28:30 -123.925999 0.0000 BFGS: 380 10:28:30 -123.925999 0.0000 BFGS: 381 10:28:30 -123.925999 0.0000 BFGS: 382 10:28:30 -123.925999 0.0000 BFGS: 383 10:28:30 -123.925999 0.0000 BFGS: 384 10:28:31 -123.925999 0.0000 Minimization converged after 384 steps. Maximum force component: 5.155514247283391e-09 eV/Angstrom Maximum stress component: 2.491396098620031e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.42523954e-02 5.53187895e-01 6.17072366e-01] [9.25747605e-01 4.46812105e-01 3.82927634e-01] [4.34378478e-01 9.99934197e-01 3.71794297e-01] [5.65621522e-01 6.58029945e-05 6.28205703e-01] [4.34378478e-01 4.99934197e-01 8.71794297e-01] [5.65621522e-01 5.00065803e-01 1.28205703e-01] [7.42523954e-02 5.31878949e-02 1.17072366e-01] [9.25747605e-01 9.46812105e-01 8.82927634e-01] [4.12041491e-01 3.83315140e-01 6.62583340e-01] [5.87958509e-01 6.16684860e-01 3.37416660e-01] [9.50902240e-02 7.87980798e-01 3.41668919e-01] [9.04909776e-01 2.12019202e-01 6.58331081e-01] [9.50902240e-02 2.87980798e-01 8.41668919e-01] [9.04909776e-01 7.12019202e-01 1.58331081e-01] [4.12041491e-01 8.83315140e-01 1.62583340e-01] [5.87958509e-01 1.16684860e-01 8.37416660e-01] [2.33593716e-01 8.73500164e-01 5.53998425e-01] [7.66406284e-01 1.26499836e-01 4.46001575e-01] [2.59228750e-01 3.44708691e-01 4.64607587e-01] [7.40771250e-01 6.55291309e-01 5.35392413e-01] [2.59228750e-01 8.44708691e-01 9.64607587e-01] [7.40771250e-01 1.55291309e-01 3.53924133e-02] [2.33593715e-01 3.73500164e-01 5.39984245e-02] [7.66406285e-01 6.26499836e-01 9.46001575e-01] [2.20896260e-01 8.04706763e-01 7.55947800e-01] [7.79103740e-01 1.95293237e-01 2.44052200e-01] [2.20896260e-01 3.04706763e-01 2.55947800e-01] [7.79103740e-01 6.95293237e-01 7.44052200e-01]] cellpar = Cell([[4.589881944403397, -0.5871280568870105, -0.10648563029606839], [0.6922887790894601, 4.708179171755635, 0.07343863374445185], [1.4617335700372482, -2.329709657329885, 11.476116046879321]]) forces = [[-2.21898975e-11 1.99100597e-09 -2.24901976e-09] [ 2.21898975e-11 -1.99100597e-09 2.24901976e-09] [ 1.92235607e-09 1.66940560e-09 3.70826893e-11] [-1.92235607e-09 -1.66940560e-09 -3.70826893e-11] [ 2.41587100e-09 2.41069006e-09 2.48611485e-09] [-2.41587100e-09 -2.41069006e-09 -2.48611485e-09] [-2.70319211e-09 -4.70677391e-09 2.72584499e-09] [ 2.70319211e-09 4.70677391e-09 -2.72584499e-09] [ 9.91296188e-10 -8.58927575e-10 -1.41942259e-10] [-9.91296188e-10 8.58927575e-10 1.41942259e-10] [-4.20753892e-09 -3.27996429e-09 -7.05148543e-11] [ 4.20753892e-09 3.27996429e-09 7.05148543e-11] [-5.77218957e-10 -2.51259303e-10 -1.04205042e-10] [ 5.77218957e-10 2.51259303e-10 1.04205042e-10] [-5.03764277e-10 2.51177686e-10 -6.92907572e-11] [ 5.03764277e-10 -2.51177686e-10 6.92907572e-11] [-2.85875736e-09 -3.04336227e-09 1.73654927e-09] [ 2.85875736e-09 3.04336227e-09 -1.73654927e-09] [-4.58706711e-10 5.04451584e-11 -7.53811177e-10] [ 4.58706711e-10 -5.04451584e-11 7.53811177e-10] [ 1.92006265e-10 -8.58343274e-10 -9.54026758e-10] [-1.92006265e-10 8.58343274e-10 9.54026758e-10] [ 5.15551425e-09 4.58144316e-09 -2.18910556e-09] [-5.15551425e-09 -4.58144316e-09 2.18910556e-09] [-3.64111575e-10 3.36790936e-10 8.62930688e-10] [ 3.64111575e-10 -3.36790936e-10 -8.62930688e-10] [ 2.98352631e-10 2.70989127e-10 -5.08650105e-11] [-2.98352631e-10 -2.70989127e-10 5.08650105e-11]] stress = [-2.28521443e-11 -1.20560876e-11 2.49139610e-11 2.13136746e-11 -2.24123462e-11 -1.62271673e-11] energy per atom = -4.425928536357793 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B5_aP28_2_4i_10i, while relaxed is A2B5_aP14_2_2i_5i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.