element(s): ['C', 'Si'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7882', '0.41797522'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.41797522 0.41797522 0.41797522] [0. 0. 0. ]] spacegroup = 205 cell = [[4.7882, 0, 0], [0, 4.7882, 0], [0, 0, 4.7882]] ========================================= Step Time Energy fmax BFGS: 0 18:29:18 14.527787 11.8008 BFGS: 1 18:29:18 11.433369 3.5687 BFGS: 2 18:29:18 10.601971 3.3670 BFGS: 3 18:29:18 10.073104 3.2162 BFGS: 4 18:29:18 9.612659 3.0825 BFGS: 5 18:29:18 9.181439 2.9610 BFGS: 6 18:29:18 8.767715 2.8494 BFGS: 7 18:29:18 8.367088 2.7462 BFGS: 8 18:29:18 7.977555 2.6504 BFGS: 9 18:29:18 7.598042 2.5613 BFGS: 10 18:29:18 7.227872 2.4785 BFGS: 11 18:29:18 6.866552 2.4013 BFGS: 12 18:29:18 6.513670 2.3295 BFGS: 13 18:29:18 6.168858 2.2625 BFGS: 14 18:29:18 5.831764 2.2002 BFGS: 15 18:29:18 5.502045 2.1421 BFGS: 16 18:29:19 5.179365 2.0879 BFGS: 17 18:29:19 4.863388 2.0374 BFGS: 18 18:29:19 4.553785 1.9903 BFGS: 19 18:29:19 4.250230 1.9464 BFGS: 20 18:29:19 3.952407 1.9054 BFGS: 21 18:29:19 3.660005 1.8671 BFGS: 22 18:29:19 3.372723 1.8314 BFGS: 23 18:29:19 3.090273 1.7980 BFGS: 24 18:29:19 2.812376 1.7668 BFGS: 25 18:29:19 2.538767 1.7376 BFGS: 26 18:29:19 2.269192 1.7103 BFGS: 27 18:29:19 2.003411 1.6847 BFGS: 28 18:29:19 1.741197 1.6607 BFGS: 29 18:29:19 1.482337 1.6382 BFGS: 30 18:29:19 1.226628 1.6170 BFGS: 31 18:29:19 0.973883 1.5972 BFGS: 32 18:29:19 0.723925 1.5784 BFGS: 33 18:29:19 0.476591 1.5608 BFGS: 34 18:29:19 0.231728 1.5441 BFGS: 35 18:29:19 -0.010807 1.5284 BFGS: 36 18:29:19 -0.251144 1.5134 BFGS: 37 18:29:19 -0.489405 1.4992 BFGS: 38 18:29:19 -0.725703 1.4858 BFGS: 39 18:29:19 -0.960139 1.4729 BFGS: 40 18:29:19 -1.192809 1.4606 BFGS: 41 18:29:19 -1.423799 1.4489 BFGS: 42 18:29:19 -1.653189 1.4376 BFGS: 43 18:29:19 -1.881052 1.4268 BFGS: 44 18:29:19 -2.107453 1.4164 BFGS: 45 18:29:19 -2.332452 1.4063 BFGS: 46 18:29:19 -2.556104 1.3966 BFGS: 47 18:29:19 -2.778458 1.3871 BFGS: 48 18:29:19 -2.999558 1.3779 BFGS: 49 18:29:19 -3.219443 1.3690 BFGS: 50 18:29:19 -3.438150 1.3602 BFGS: 51 18:29:19 -3.655709 1.3516 BFGS: 52 18:29:19 -3.872149 1.3460 BFGS: 53 18:29:19 -4.087495 1.3444 BFGS: 54 18:29:19 -4.301768 1.3428 BFGS: 55 18:29:19 -4.514987 1.3414 BFGS: 56 18:29:19 -4.727168 1.3400 BFGS: 57 18:29:19 -4.938326 1.3386 BFGS: 58 18:29:19 -5.148472 1.3372 BFGS: 59 18:29:19 -5.357616 1.3359 BFGS: 60 18:29:19 -5.565766 1.3345 BFGS: 61 18:29:19 -5.772928 1.3331 BFGS: 62 18:29:19 -5.979107 1.3317 BFGS: 63 18:29:19 -6.184307 1.3302 BFGS: 64 18:29:19 -6.388529 1.3287 BFGS: 65 18:29:19 -6.591775 1.3270 BFGS: 66 18:29:19 -6.794044 1.3253 BFGS: 67 18:29:19 -6.995337 1.3235 BFGS: 68 18:29:19 -7.195651 1.3216 BFGS: 69 18:29:19 -7.394983 1.3196 BFGS: 70 18:29:19 -7.593332 1.3175 BFGS: 71 18:29:19 -7.790692 1.3152 BFGS: 72 18:29:19 -7.987059 1.3128 BFGS: 73 18:29:19 -8.182430 1.3103 BFGS: 74 18:29:19 -8.376799 1.3076 BFGS: 75 18:29:19 -8.570160 1.3048 BFGS: 76 18:29:19 -8.762508 1.3018 BFGS: 77 18:29:19 -8.953837 1.2987 BFGS: 78 18:29:19 -9.144140 1.2954 BFGS: 79 18:29:19 -9.333411 1.2919 BFGS: 80 18:29:19 -9.521644 1.2882 BFGS: 81 18:29:19 -9.708832 1.2844 BFGS: 82 18:29:19 -9.894968 1.2804 BFGS: 83 18:29:19 -10.080045 1.2763 BFGS: 84 18:29:19 -10.264057 1.2719 BFGS: 85 18:29:19 -10.446997 1.2674 BFGS: 86 18:29:19 -10.628857 1.2626 BFGS: 87 18:29:19 -10.809631 1.2577 BFGS: 88 18:29:19 -10.989312 1.2526 BFGS: 89 18:29:19 -11.167894 1.2473 BFGS: 90 18:29:19 -11.345369 1.2418 BFGS: 91 18:29:19 -11.521732 1.2362 BFGS: 92 18:29:19 -11.696976 1.2303 BFGS: 93 18:29:19 -11.871094 1.2242 BFGS: 94 18:29:19 -12.044080 1.2180 BFGS: 95 18:29:19 -12.215930 1.2115 BFGS: 96 18:29:19 -12.386635 1.2049 BFGS: 97 18:29:19 -12.556192 1.1981 BFGS: 98 18:29:19 -12.724594 1.1911 BFGS: 99 18:29:19 -12.891837 1.1839 BFGS: 100 18:29:19 -13.057915 1.1766 BFGS: 101 18:29:19 -13.222823 1.1690 BFGS: 102 18:29:19 -13.386556 1.1613 BFGS: 103 18:29:19 -13.549111 1.1534 BFGS: 104 18:29:19 -13.710484 1.1453 BFGS: 105 18:29:19 -13.870669 1.1371 BFGS: 106 18:29:19 -14.029665 1.1287 BFGS: 107 18:29:19 -14.187466 1.1201 BFGS: 108 18:29:19 -14.344071 1.1114 BFGS: 109 18:29:19 -14.499477 1.1025 BFGS: 110 18:29:19 -14.653680 1.0935 BFGS: 111 18:29:19 -14.806679 1.0843 BFGS: 112 18:29:19 -14.958472 1.0750 BFGS: 113 18:29:19 -15.109057 1.0655 BFGS: 114 18:29:19 -15.258433 1.0559 BFGS: 115 18:29:19 -15.406599 1.0462 BFGS: 116 18:29:19 -15.553554 1.0364 BFGS: 117 18:29:19 -15.699297 1.0265 BFGS: 118 18:29:19 -15.843829 1.0164 BFGS: 119 18:29:19 -15.987150 1.0062 BFGS: 120 18:29:19 -16.129261 0.9960 BFGS: 121 18:29:19 -16.270162 0.9857 BFGS: 122 18:29:19 -16.409854 0.9752 BFGS: 123 18:29:19 -16.548339 0.9647 BFGS: 124 18:29:19 -16.685618 0.9541 BFGS: 125 18:29:19 -16.821694 0.9435 BFGS: 126 18:29:19 -16.956569 0.9328 BFGS: 127 18:29:19 -17.090246 0.9220 BFGS: 128 18:29:19 -17.222727 0.9112 BFGS: 129 18:29:19 -17.354016 0.9004 BFGS: 130 18:29:19 -17.484116 0.8895 BFGS: 131 18:29:19 -17.613030 0.8786 BFGS: 132 18:29:19 -17.740764 0.8677 BFGS: 133 18:29:19 -17.867321 0.8567 BFGS: 134 18:29:19 -17.992705 0.8458 BFGS: 135 18:29:19 -18.116921 0.8348 BFGS: 136 18:29:19 -18.239974 0.8239 BFGS: 137 18:29:19 -18.361870 0.8129 BFGS: 138 18:29:19 -18.482613 0.8020 BFGS: 139 18:29:19 -18.602209 0.7911 BFGS: 140 18:29:19 -18.720664 0.7802 BFGS: 141 18:29:19 -18.837983 0.7693 BFGS: 142 18:29:19 -18.954174 0.7585 BFGS: 143 18:29:19 -19.069241 0.7477 BFGS: 144 18:29:19 -19.183191 0.7369 BFGS: 145 18:29:19 -19.296031 0.7262 BFGS: 146 18:29:19 -19.407767 0.7156 BFGS: 147 18:29:19 -19.518407 0.7050 BFGS: 148 18:29:19 -19.627956 0.6944 BFGS: 149 18:29:19 -19.736422 0.6840 BFGS: 150 18:29:19 -19.843812 0.6736 BFGS: 151 18:29:19 -19.950133 0.6632 BFGS: 152 18:29:19 -20.055393 0.6530 BFGS: 153 18:29:19 -20.159598 0.6428 BFGS: 154 18:29:19 -20.262756 0.6327 BFGS: 155 18:29:19 -20.364874 0.6258 BFGS: 156 18:29:19 -20.465960 0.6201 BFGS: 157 18:29:19 -20.566022 0.6144 BFGS: 158 18:29:19 -20.665066 0.6088 BFGS: 159 18:29:19 -20.763101 0.6032 BFGS: 160 18:29:19 -20.860134 0.5976 BFGS: 161 18:29:19 -20.956173 0.5920 BFGS: 162 18:29:19 -21.051225 0.5865 BFGS: 163 18:29:19 -21.145298 0.5810 BFGS: 164 18:29:19 -21.238400 0.5756 BFGS: 165 18:29:19 -21.330538 0.5702 BFGS: 166 18:29:19 -21.421721 0.5648 BFGS: 167 18:29:19 -21.511955 0.5594 BFGS: 168 18:29:19 -21.601249 0.5541 BFGS: 169 18:29:19 -21.689610 0.5488 BFGS: 170 18:29:19 -21.777046 0.5436 BFGS: 171 18:29:19 -21.863564 0.5384 BFGS: 172 18:29:19 -21.949173 0.5332 BFGS: 173 18:29:19 -22.033879 0.5280 BFGS: 174 18:29:19 -22.117691 0.5229 BFGS: 175 18:29:19 -22.200615 0.5178 BFGS: 176 18:29:19 -22.282660 0.5128 BFGS: 177 18:29:19 -22.363834 0.5077 BFGS: 178 18:29:19 -22.444142 0.5027 BFGS: 179 18:29:19 -22.523594 0.4978 BFGS: 180 18:29:19 -22.602195 0.4929 BFGS: 181 18:29:19 -22.679955 0.4880 BFGS: 182 18:29:19 -22.756880 0.4831 BFGS: 183 18:29:19 -22.832977 0.4783 BFGS: 184 18:29:19 -22.908254 0.4735 BFGS: 185 18:29:19 -22.982719 0.4688 BFGS: 186 18:29:19 -23.056377 0.4640 BFGS: 187 18:29:19 -23.129237 0.4594 BFGS: 188 18:29:19 -23.201306 0.4547 BFGS: 189 18:29:19 -23.272590 0.4501 BFGS: 190 18:29:19 -23.343097 0.4455 BFGS: 191 18:29:19 -23.412834 0.4410 BFGS: 192 18:29:19 -23.481808 0.4364 BFGS: 193 18:29:19 -23.550026 0.4320 BFGS: 194 18:29:19 -23.617494 0.4275 BFGS: 195 18:29:19 -23.684220 0.4231 BFGS: 196 18:29:19 -23.750210 0.4187 BFGS: 197 18:29:19 -23.815472 0.4144 BFGS: 198 18:29:19 -23.880011 0.4101 BFGS: 199 18:29:19 -23.943836 0.4058 BFGS: 200 18:29:19 -24.006951 0.4015 BFGS: 201 18:29:20 -24.069364 0.3973 BFGS: 202 18:29:20 -24.131082 0.3931 BFGS: 203 18:29:20 -24.192111 0.3890 BFGS: 204 18:29:20 -24.252458 0.3849 BFGS: 205 18:29:20 -24.312128 0.3808 BFGS: 206 18:29:20 -24.371129 0.3768 BFGS: 207 18:29:20 -24.429467 0.3728 BFGS: 208 18:29:20 -24.487147 0.3688 BFGS: 209 18:29:20 -24.544178 0.3648 BFGS: 210 18:29:20 -24.600563 0.3609 BFGS: 211 18:29:20 -24.656311 0.3570 BFGS: 212 18:29:20 -24.711426 0.3532 BFGS: 213 18:29:20 -24.765915 0.3494 BFGS: 214 18:29:20 -24.819785 0.3456 BFGS: 215 18:29:20 -24.873040 0.3418 BFGS: 216 18:29:20 -24.925688 0.3381 BFGS: 217 18:29:20 -24.977734 0.3344 BFGS: 218 18:29:20 -25.029183 0.3308 BFGS: 219 18:29:20 -25.080043 0.3272 BFGS: 220 18:29:20 -25.130317 0.3236 BFGS: 221 18:29:20 -25.180014 0.3200 BFGS: 222 18:29:20 -25.229137 0.3165 BFGS: 223 18:29:20 -25.277693 0.3130 BFGS: 224 18:29:20 -25.325687 0.3095 BFGS: 225 18:29:20 -25.373125 0.3061 BFGS: 226 18:29:20 -25.420013 0.3027 BFGS: 227 18:29:20 -25.466356 0.2993 BFGS: 228 18:29:20 -25.512159 0.2960 BFGS: 229 18:29:20 -25.557428 0.2927 BFGS: 230 18:29:20 -25.602169 0.2894 BFGS: 231 18:29:20 -25.646385 0.2861 BFGS: 232 18:29:20 -25.690084 0.2829 BFGS: 233 18:29:20 -25.733270 0.2797 BFGS: 234 18:29:20 -25.775949 0.2766 BFGS: 235 18:29:20 -25.818124 0.2734 BFGS: 236 18:29:20 -25.859803 0.2703 BFGS: 237 18:29:20 -25.900989 0.2673 BFGS: 238 18:29:20 -25.941688 0.2642 BFGS: 239 18:29:20 -25.981905 0.2612 BFGS: 240 18:29:20 -26.021645 0.2582 BFGS: 241 18:29:20 -26.060913 0.2553 BFGS: 242 18:29:20 -26.099713 0.2523 BFGS: 243 18:29:20 -26.138050 0.2494 BFGS: 244 18:29:20 -26.175930 0.2466 BFGS: 245 18:29:20 -26.213357 0.2437 BFGS: 246 18:29:20 -26.250335 0.2409 BFGS: 247 18:29:20 -26.286870 0.2381 BFGS: 248 18:29:20 -26.322966 0.2354 BFGS: 249 18:29:20 -26.358628 0.2326 BFGS: 250 18:29:20 -26.393860 0.2299 BFGS: 251 18:29:20 -26.428667 0.2272 BFGS: 252 18:29:20 -26.463053 0.2246 BFGS: 253 18:29:20 -26.497022 0.2219 BFGS: 254 18:29:20 -26.530580 0.2193 BFGS: 255 18:29:20 -26.563731 0.2168 BFGS: 256 18:29:20 -26.596478 0.2142 BFGS: 257 18:29:20 -26.628826 0.2117 BFGS: 258 18:29:20 -26.660780 0.2092 BFGS: 259 18:29:20 -26.692344 0.2067 BFGS: 260 18:29:20 -26.723521 0.2043 BFGS: 261 18:29:20 -26.754317 0.2018 BFGS: 262 18:29:20 -26.784734 0.1994 BFGS: 263 18:29:20 -26.814778 0.1971 BFGS: 264 18:29:20 -26.844451 0.1947 BFGS: 265 18:29:20 -26.873759 0.1924 BFGS: 266 18:29:20 -26.902706 0.1901 BFGS: 267 18:29:20 -26.931294 0.1878 BFGS: 268 18:29:20 -26.959528 0.1855 BFGS: 269 18:29:20 -26.987413 0.1833 BFGS: 270 18:29:20 -27.014951 0.1811 BFGS: 271 18:29:20 -27.042146 0.1789 BFGS: 272 18:29:20 -27.069003 0.1768 BFGS: 273 18:29:20 -27.095524 0.1746 BFGS: 274 18:29:20 -27.121715 0.1725 BFGS: 275 18:29:20 -27.147577 0.1704 BFGS: 276 18:29:20 -27.173116 0.1683 BFGS: 277 18:29:20 -27.198334 0.1663 BFGS: 278 18:29:20 -27.223235 0.1642 BFGS: 279 18:29:20 -27.247822 0.1622 BFGS: 280 18:29:20 -27.272100 0.1602 BFGS: 281 18:29:20 -27.296071 0.1583 BFGS: 282 18:29:20 -27.319739 0.1563 BFGS: 283 18:29:20 -27.343107 0.1544 BFGS: 284 18:29:20 -27.366179 0.1525 BFGS: 285 18:29:20 -27.388958 0.1506 BFGS: 286 18:29:20 -27.411447 0.1487 BFGS: 287 18:29:20 -27.433650 0.1469 BFGS: 288 18:29:20 -27.455569 0.1451 BFGS: 289 18:29:20 -27.477208 0.1433 BFGS: 290 18:29:20 -27.498570 0.1415 BFGS: 291 18:29:20 -27.519659 0.1397 BFGS: 292 18:29:20 -27.540477 0.1380 BFGS: 293 18:29:20 -27.561027 0.1363 BFGS: 294 18:29:20 -27.581312 0.1345 BFGS: 295 18:29:20 -27.601336 0.1329 BFGS: 296 18:29:20 -27.621102 0.1312 BFGS: 297 18:29:20 -27.640611 0.1295 BFGS: 298 18:29:20 -27.659868 0.1279 BFGS: 299 18:29:20 -27.678875 0.1263 BFGS: 300 18:29:20 -27.698025 0.1336 BFGS: 301 18:29:20 -27.721560 0.1869 BFGS: 302 18:29:20 -27.761265 0.3877 BFGS: 303 18:29:20 -27.843107 0.8889 BFGS: 304 18:29:20 -28.026327 1.6696 BFGS: 305 18:29:20 -28.391841 1.9455 BFGS: 306 18:29:20 -28.624676 2.1831 BFGS: 307 18:29:20 -28.664601 0.8604 BFGS: 308 18:29:20 -28.738051 0.8074 BFGS: 309 18:29:20 -28.831074 0.4266 BFGS: 310 18:29:20 -28.863611 0.0714 BFGS: 311 18:29:20 -28.864101 0.0270 BFGS: 312 18:29:20 -28.864113 0.0071 BFGS: 313 18:29:20 -28.864114 0.0010 BFGS: 314 18:29:20 -28.864114 0.0000 BFGS: 315 18:29:20 -28.864114 0.0000 BFGS: 316 18:29:20 -28.864114 0.0000 BFGS: 317 18:29:20 -28.864114 0.0000 Minimization converged after 317 steps. Maximum force component: 2.340425532774508e-10 eV/Angstrom Maximum stress component: 1.0663828469297384e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[4.51917920e-01 4.51917920e-01 4.51917920e-01] [4.80820798e-02 5.48082080e-01 9.51917920e-01] [5.48082080e-01 9.51917920e-01 4.80820798e-02] [9.51917920e-01 4.80820798e-02 5.48082080e-01] [5.48082080e-01 5.48082080e-01 5.48082080e-01] [9.51917920e-01 4.51917920e-01 4.80820798e-02] [4.51917920e-01 4.80820798e-02 9.51917920e-01] [4.80820798e-02 9.51917920e-01 4.51917920e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [9.16869867e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[10.93161420208471, -3.953149499532145e-37, 0.0], [-5.8380155225016116e-36, 10.93161420208471, 0.0], [0.0, 0.0, 10.93161420208471]]) forces = [[ 2.34042553e-10 2.34042553e-10 2.34042553e-10] [-2.34042553e-10 -2.34042553e-10 2.34042553e-10] [-2.34042553e-10 2.34042553e-10 -2.34042553e-10] [ 2.34042553e-10 -2.34042553e-10 -2.34042553e-10] [-2.34042553e-10 -2.34042553e-10 -2.34042553e-10] [ 2.34042553e-10 2.34042553e-10 -2.34042553e-10] [ 2.34042553e-10 -2.34042553e-10 2.34042553e-10] [-2.34042553e-10 2.34042553e-10 2.34042553e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.06638285e-11 -1.06638285e-11 -1.06638285e-11 0.00000000e+00 0.00000000e+00 -3.96988223e-63] energy per atom = -2.405342841900062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0