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 18:13:23 14.527787 11.800787 BFGS: 1 18:13:24 11.433369 3.568701 BFGS: 2 18:13:24 10.601971 3.366965 BFGS: 3 18:13:24 10.073104 3.216209 BFGS: 4 18:13:24 9.612659 3.082493 BFGS: 5 18:13:24 9.181439 2.960968 BFGS: 6 18:13:24 8.767715 2.849392 BFGS: 7 18:13:24 8.367088 2.746176 BFGS: 8 18:13:24 7.977555 2.650377 BFGS: 9 18:13:24 7.598042 2.561318 BFGS: 10 18:13:24 7.227872 2.478450 BFGS: 11 18:13:24 6.866552 2.401305 BFGS: 12 18:13:24 6.513670 2.329461 BFGS: 13 18:13:24 6.168858 2.262537 BFGS: 14 18:13:24 5.831764 2.200181 BFGS: 15 18:13:24 5.502045 2.142069 BFGS: 16 18:13:24 5.179365 2.087900 BFGS: 17 18:13:24 4.863388 2.037395 BFGS: 18 18:13:24 4.553785 1.990295 BFGS: 19 18:13:24 4.250230 1.946358 BFGS: 20 18:13:25 3.952407 1.905360 BFGS: 21 18:13:25 3.660005 1.867090 BFGS: 22 18:13:25 3.372723 1.831353 BFGS: 23 18:13:25 3.090273 1.797966 BFGS: 24 18:13:25 2.812376 1.766759 BFGS: 25 18:13:25 2.538767 1.737571 BFGS: 26 18:13:25 2.269192 1.710254 BFGS: 27 18:13:25 2.003411 1.684667 BFGS: 28 18:13:25 1.741197 1.660682 BFGS: 29 18:13:25 1.482337 1.638176 BFGS: 30 18:13:25 1.226628 1.617036 BFGS: 31 18:13:25 0.973883 1.597156 BFGS: 32 18:13:25 0.723925 1.578437 BFGS: 33 18:13:25 0.476591 1.560787 BFGS: 34 18:13:25 0.231728 1.544120 BFGS: 35 18:13:25 -0.010807 1.528355 BFGS: 36 18:13:25 -0.251144 1.513419 BFGS: 37 18:13:26 -0.489405 1.499242 BFGS: 38 18:13:26 -0.725703 1.485759 BFGS: 39 18:13:26 -0.960139 1.472911 BFGS: 40 18:13:26 -1.192809 1.460642 BFGS: 41 18:13:26 -1.423799 1.448901 BFGS: 42 18:13:26 -1.653189 1.437641 BFGS: 43 18:13:26 -1.881052 1.426816 BFGS: 44 18:13:26 -2.107453 1.416387 BFGS: 45 18:13:26 -2.332452 1.406316 BFGS: 46 18:13:26 -2.556104 1.396568 BFGS: 47 18:13:26 -2.778458 1.387111 BFGS: 48 18:13:26 -2.999558 1.377916 BFGS: 49 18:13:26 -3.219443 1.368955 BFGS: 50 18:13:26 -3.438150 1.360205 BFGS: 51 18:13:26 -3.655709 1.351642 BFGS: 52 18:13:26 -3.872149 1.345982 BFGS: 53 18:13:26 -4.087495 1.344358 BFGS: 54 18:13:26 -4.301768 1.342824 BFGS: 55 18:13:26 -4.514987 1.341365 BFGS: 56 18:13:26 -4.727168 1.339957 BFGS: 57 18:13:26 -4.938326 1.338585 BFGS: 58 18:13:26 -5.148472 1.337231 BFGS: 59 18:13:27 -5.357616 1.335880 BFGS: 60 18:13:27 -5.565766 1.334515 BFGS: 61 18:13:27 -5.772928 1.333124 BFGS: 62 18:13:27 -5.979107 1.331693 BFGS: 63 18:13:27 -6.184307 1.330209 BFGS: 64 18:13:27 -6.388529 1.328662 BFGS: 65 18:13:27 -6.591775 1.327040 BFGS: 66 18:13:27 -6.794044 1.325334 BFGS: 67 18:13:27 -6.995337 1.323533 BFGS: 68 18:13:27 -7.195651 1.321628 BFGS: 69 18:13:27 -7.394983 1.319614 BFGS: 70 18:13:27 -7.593332 1.317480 BFGS: 71 18:13:27 -7.790692 1.315219 BFGS: 72 18:13:27 -7.987059 1.312827 BFGS: 73 18:13:27 -8.182430 1.310295 BFGS: 74 18:13:27 -8.376799 1.307618 BFGS: 75 18:13:27 -8.570160 1.304791 BFGS: 76 18:13:27 -8.762508 1.301810 BFGS: 77 18:13:27 -8.953837 1.298669 BFGS: 78 18:13:27 -9.144140 1.295363 BFGS: 79 18:13:27 -9.333411 1.291890 BFGS: 80 18:13:27 -9.521644 1.288246 BFGS: 81 18:13:27 -9.708832 1.284428 BFGS: 82 18:13:27 -9.894968 1.280431 BFGS: 83 18:13:27 -10.080045 1.276255 BFGS: 84 18:13:27 -10.264057 1.271897 BFGS: 85 18:13:27 -10.446997 1.267355 BFGS: 86 18:13:27 -10.628857 1.262627 BFGS: 87 18:13:28 -10.809631 1.257711 BFGS: 88 18:13:28 -10.989312 1.252607 BFGS: 89 18:13:28 -11.167894 1.247312 BFGS: 90 18:13:28 -11.345369 1.241828 BFGS: 91 18:13:28 -11.521732 1.236153 BFGS: 92 18:13:28 -11.696976 1.230287 BFGS: 93 18:13:28 -11.871094 1.224231 BFGS: 94 18:13:28 -12.044080 1.217984 BFGS: 95 18:13:28 -12.215930 1.211548 BFGS: 96 18:13:28 -12.386635 1.204924 BFGS: 97 18:13:28 -12.556192 1.198111 BFGS: 98 18:13:28 -12.724594 1.191113 BFGS: 99 18:13:28 -12.891837 1.183930 BFGS: 100 18:13:28 -13.057915 1.176564 BFGS: 101 18:13:28 -13.222823 1.169018 BFGS: 102 18:13:28 -13.386556 1.161294 BFGS: 103 18:13:28 -13.549111 1.153395 BFGS: 104 18:13:28 -13.710484 1.145323 BFGS: 105 18:13:28 -13.870669 1.137082 BFGS: 106 18:13:28 -14.029665 1.128675 BFGS: 107 18:13:28 -14.187466 1.120106 BFGS: 108 18:13:28 -14.344071 1.111379 BFGS: 109 18:13:28 -14.499477 1.102498 BFGS: 110 18:13:28 -14.653680 1.093466 BFGS: 111 18:13:28 -14.806679 1.084290 BFGS: 112 18:13:28 -14.958472 1.074972 BFGS: 113 18:13:28 -15.109057 1.065519 BFGS: 114 18:13:28 -15.258433 1.055935 BFGS: 115 18:13:28 -15.406599 1.046226 BFGS: 116 18:13:28 -15.553554 1.036396 BFGS: 117 18:13:28 -15.699297 1.026453 BFGS: 118 18:13:28 -15.843829 1.016400 BFGS: 119 18:13:29 -15.987150 1.006245 BFGS: 120 18:13:29 -16.129261 0.995994 BFGS: 121 18:13:29 -16.270162 0.985651 BFGS: 122 18:13:29 -16.409854 0.975224 BFGS: 123 18:13:29 -16.548339 0.964718 BFGS: 124 18:13:29 -16.685618 0.954139 BFGS: 125 18:13:29 -16.821694 0.943495 BFGS: 126 18:13:29 -16.956569 0.932791 BFGS: 127 18:13:29 -17.090246 0.922034 BFGS: 128 18:13:29 -17.222727 0.911230 BFGS: 129 18:13:29 -17.354016 0.900385 BFGS: 130 18:13:29 -17.484116 0.889506 BFGS: 131 18:13:29 -17.613030 0.878600 BFGS: 132 18:13:29 -17.740764 0.867671 BFGS: 133 18:13:29 -17.867321 0.856726 BFGS: 134 18:13:29 -17.992705 0.845771 BFGS: 135 18:13:29 -18.116921 0.834813 BFGS: 136 18:13:29 -18.239974 0.823856 BFGS: 137 18:13:29 -18.361870 0.812906 BFGS: 138 18:13:29 -18.482613 0.801970 BFGS: 139 18:13:29 -18.602209 0.791052 BFGS: 140 18:13:29 -18.720664 0.780158 BFGS: 141 18:13:29 -18.837983 0.769293 BFGS: 142 18:13:29 -18.954174 0.758462 BFGS: 143 18:13:29 -19.069241 0.747670 BFGS: 144 18:13:29 -19.183191 0.736920 BFGS: 145 18:13:29 -19.296031 0.726218 BFGS: 146 18:13:29 -19.407767 0.715567 BFGS: 147 18:13:29 -19.518407 0.704973 BFGS: 148 18:13:29 -19.627956 0.694438 BFGS: 149 18:13:29 -19.736422 0.683966 BFGS: 150 18:13:29 -19.843812 0.673561 BFGS: 151 18:13:29 -19.950133 0.663227 BFGS: 152 18:13:30 -20.055393 0.652966 BFGS: 153 18:13:30 -20.159598 0.642781 BFGS: 154 18:13:30 -20.262756 0.632675 BFGS: 155 18:13:30 -20.364874 0.625769 BFGS: 156 18:13:30 -20.465960 0.620068 BFGS: 157 18:13:30 -20.566022 0.614398 BFGS: 158 18:13:30 -20.665066 0.608759 BFGS: 159 18:13:30 -20.763101 0.603152 BFGS: 160 18:13:30 -20.860134 0.597577 BFGS: 161 18:13:30 -20.956173 0.592033 BFGS: 162 18:13:30 -21.051225 0.586521 BFGS: 163 18:13:30 -21.145298 0.581041 BFGS: 164 18:13:30 -21.238400 0.575593 BFGS: 165 18:13:30 -21.330538 0.570177 BFGS: 166 18:13:30 -21.421721 0.564793 BFGS: 167 18:13:30 -21.511955 0.559442 BFGS: 168 18:13:30 -21.601249 0.554123 BFGS: 169 18:13:30 -21.689610 0.548837 BFGS: 170 18:13:30 -21.777046 0.543584 BFGS: 171 18:13:30 -21.863564 0.538363 BFGS: 172 18:13:30 -21.949173 0.533176 BFGS: 173 18:13:30 -22.033879 0.528021 BFGS: 174 18:13:30 -22.117691 0.522899 BFGS: 175 18:13:30 -22.200615 0.517811 BFGS: 176 18:13:30 -22.282660 0.512756 BFGS: 177 18:13:30 -22.363834 0.507734 BFGS: 178 18:13:30 -22.444142 0.502745 BFGS: 179 18:13:30 -22.523594 0.497790 BFGS: 180 18:13:30 -22.602195 0.492869 BFGS: 181 18:13:30 -22.679955 0.487981 BFGS: 182 18:13:30 -22.756880 0.483127 BFGS: 183 18:13:30 -22.832977 0.478307 BFGS: 184 18:13:31 -22.908254 0.473520 BFGS: 185 18:13:31 -22.982719 0.468767 BFGS: 186 18:13:31 -23.056377 0.464048 BFGS: 187 18:13:31 -23.129237 0.459363 BFGS: 188 18:13:31 -23.201306 0.454711 BFGS: 189 18:13:31 -23.272590 0.450094 BFGS: 190 18:13:31 -23.343097 0.445510 BFGS: 191 18:13:31 -23.412834 0.440960 BFGS: 192 18:13:31 -23.481808 0.436444 BFGS: 193 18:13:31 -23.550026 0.431962 BFGS: 194 18:13:31 -23.617494 0.427514 BFGS: 195 18:13:31 -23.684220 0.423100 BFGS: 196 18:13:31 -23.750210 0.418719 BFGS: 197 18:13:31 -23.815472 0.414372 BFGS: 198 18:13:31 -23.880011 0.410059 BFGS: 199 18:13:31 -23.943836 0.405780 BFGS: 200 18:13:31 -24.006951 0.401534 BFGS: 201 18:13:31 -24.069364 0.397322 BFGS: 202 18:13:31 -24.131082 0.393144 BFGS: 203 18:13:31 -24.192111 0.388999 BFGS: 204 18:13:31 -24.252458 0.384887 BFGS: 205 18:13:31 -24.312128 0.380808 BFGS: 206 18:13:31 -24.371129 0.376763 BFGS: 207 18:13:31 -24.429467 0.372752 BFGS: 208 18:13:31 -24.487147 0.368773 BFGS: 209 18:13:31 -24.544178 0.364827 BFGS: 210 18:13:31 -24.600563 0.360914 BFGS: 211 18:13:31 -24.656311 0.357034 BFGS: 212 18:13:31 -24.711426 0.353187 BFGS: 213 18:13:31 -24.765915 0.349372 BFGS: 214 18:13:31 -24.819785 0.345590 BFGS: 215 18:13:32 -24.873040 0.341840 BFGS: 216 18:13:32 -24.925688 0.338122 BFGS: 217 18:13:32 -24.977734 0.334437 BFGS: 218 18:13:32 -25.029183 0.330783 BFGS: 219 18:13:32 -25.080043 0.327162 BFGS: 220 18:13:32 -25.130317 0.323572 BFGS: 221 18:13:32 -25.180014 0.320014 BFGS: 222 18:13:32 -25.229137 0.316488 BFGS: 223 18:13:32 -25.277693 0.312992 BFGS: 224 18:13:32 -25.325687 0.309528 BFGS: 225 18:13:32 -25.373125 0.306096 BFGS: 226 18:13:32 -25.420013 0.302694 BFGS: 227 18:13:32 -25.466356 0.299322 BFGS: 228 18:13:32 -25.512159 0.295982 BFGS: 229 18:13:32 -25.557428 0.292672 BFGS: 230 18:13:32 -25.602169 0.289392 BFGS: 231 18:13:32 -25.646385 0.286142 BFGS: 232 18:13:32 -25.690084 0.282923 BFGS: 233 18:13:32 -25.733270 0.279733 BFGS: 234 18:13:32 -25.775949 0.276573 BFGS: 235 18:13:32 -25.818124 0.273443 BFGS: 236 18:13:32 -25.859803 0.270341 BFGS: 237 18:13:32 -25.900989 0.267269 BFGS: 238 18:13:32 -25.941688 0.264226 BFGS: 239 18:13:32 -25.981905 0.261212 BFGS: 240 18:13:32 -26.021645 0.258227 BFGS: 241 18:13:32 -26.060913 0.255270 BFGS: 242 18:13:32 -26.099713 0.252341 BFGS: 243 18:13:32 -26.138050 0.249441 BFGS: 244 18:13:32 -26.175930 0.246568 BFGS: 245 18:13:32 -26.213357 0.243723 BFGS: 246 18:13:32 -26.250335 0.240906 BFGS: 247 18:13:33 -26.286870 0.238117 BFGS: 248 18:13:33 -26.322966 0.235354 BFGS: 249 18:13:33 -26.358628 0.232619 BFGS: 250 18:13:33 -26.393860 0.229910 BFGS: 251 18:13:33 -26.428667 0.227228 BFGS: 252 18:13:33 -26.463053 0.224573 BFGS: 253 18:13:33 -26.497022 0.221944 BFGS: 254 18:13:33 -26.530580 0.219341 BFGS: 255 18:13:33 -26.563731 0.216765 BFGS: 256 18:13:33 -26.596478 0.214213 BFGS: 257 18:13:33 -26.628826 0.211688 BFGS: 258 18:13:33 -26.660780 0.209188 BFGS: 259 18:13:33 -26.692344 0.206713 BFGS: 260 18:13:33 -26.723521 0.204263 BFGS: 261 18:13:33 -26.754317 0.201838 BFGS: 262 18:13:33 -26.784734 0.199438 BFGS: 263 18:13:33 -26.814778 0.197062 BFGS: 264 18:13:33 -26.844451 0.194711 BFGS: 265 18:13:33 -26.873759 0.192383 BFGS: 266 18:13:33 -26.902706 0.190080 BFGS: 267 18:13:33 -26.931294 0.187800 BFGS: 268 18:13:33 -26.959528 0.185544 BFGS: 269 18:13:33 -26.987413 0.183311 BFGS: 270 18:13:33 -27.014951 0.181101 BFGS: 271 18:13:33 -27.042146 0.178914 BFGS: 272 18:13:33 -27.069003 0.176750 BFGS: 273 18:13:33 -27.095524 0.174609 BFGS: 274 18:13:33 -27.121715 0.172490 BFGS: 275 18:13:33 -27.147577 0.170393 BFGS: 276 18:13:33 -27.173116 0.168319 BFGS: 277 18:13:34 -27.198334 0.166266 BFGS: 278 18:13:34 -27.223235 0.164235 BFGS: 279 18:13:34 -27.247822 0.162226 BFGS: 280 18:13:34 -27.272100 0.160238 BFGS: 281 18:13:34 -27.296071 0.158271 BFGS: 282 18:13:34 -27.319739 0.156324 BFGS: 283 18:13:34 -27.343107 0.154399 BFGS: 284 18:13:34 -27.366179 0.152495 BFGS: 285 18:13:34 -27.388958 0.150610 BFGS: 286 18:13:34 -27.411447 0.148746 BFGS: 287 18:13:34 -27.433650 0.146903 BFGS: 288 18:13:34 -27.455569 0.145079 BFGS: 289 18:13:34 -27.477208 0.143274 BFGS: 290 18:13:34 -27.498570 0.141490 BFGS: 291 18:13:34 -27.519659 0.139724 BFGS: 292 18:13:34 -27.540477 0.137978 BFGS: 293 18:13:34 -27.561027 0.136251 BFGS: 294 18:13:34 -27.581312 0.134543 BFGS: 295 18:13:34 -27.601336 0.132853 BFGS: 296 18:13:34 -27.621102 0.131182 BFGS: 297 18:13:34 -27.640611 0.129530 BFGS: 298 18:13:34 -27.659868 0.127895 BFGS: 299 18:13:34 -27.678875 0.126281 BFGS: 300 18:13:34 -27.698025 0.133611 BFGS: 301 18:13:34 -27.721560 0.186945 BFGS: 302 18:13:34 -27.761265 0.387677 BFGS: 303 18:13:34 -27.843107 0.888934 BFGS: 304 18:13:34 -28.026327 1.669596 BFGS: 305 18:13:34 -28.391841 1.945548 BFGS: 306 18:13:34 -28.624676 2.183131 BFGS: 307 18:13:34 -28.664601 0.860428 BFGS: 308 18:13:34 -28.738051 0.807357 BFGS: 309 18:13:35 -28.831074 0.426626 BFGS: 310 18:13:35 -28.863611 0.071371 BFGS: 311 18:13:35 -28.864101 0.027044 BFGS: 312 18:13:35 -28.864113 0.007117 BFGS: 313 18:13:35 -28.864114 0.001030 BFGS: 314 18:13:35 -28.864114 0.000022 BFGS: 315 18:13:35 -28.864114 0.000004 BFGS: 316 18:13:35 -28.864114 0.000000 BFGS: 317 18:13:35 -28.864114 0.000000 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