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 16:21:45 14.527787 11.800787 BFGS: 1 16:21:46 11.433369 3.568701 BFGS: 2 16:21:46 10.601971 3.366965 BFGS: 3 16:21:46 10.073104 3.216209 BFGS: 4 16:21:46 9.612659 3.082493 BFGS: 5 16:21:46 9.181439 2.960968 BFGS: 6 16:21:46 8.767715 2.849392 BFGS: 7 16:21:46 8.367088 2.746176 BFGS: 8 16:21:46 7.977555 2.650377 BFGS: 9 16:21:46 7.598042 2.561318 BFGS: 10 16:21:46 7.227872 2.478450 BFGS: 11 16:21:46 6.866552 2.401305 BFGS: 12 16:21:46 6.513670 2.329461 BFGS: 13 16:21:46 6.168858 2.262537 BFGS: 14 16:21:46 5.831764 2.200181 BFGS: 15 16:21:46 5.502045 2.142069 BFGS: 16 16:21:46 5.179365 2.087900 BFGS: 17 16:21:46 4.863388 2.037395 BFGS: 18 16:21:46 4.553785 1.990295 BFGS: 19 16:21:46 4.250230 1.946358 BFGS: 20 16:21:46 3.952407 1.905360 BFGS: 21 16:21:46 3.660005 1.867090 BFGS: 22 16:21:46 3.372723 1.831353 BFGS: 23 16:21:46 3.090273 1.797966 BFGS: 24 16:21:46 2.812376 1.766759 BFGS: 25 16:21:46 2.538767 1.737571 BFGS: 26 16:21:46 2.269192 1.710254 BFGS: 27 16:21:46 2.003411 1.684667 BFGS: 28 16:21:46 1.741197 1.660682 BFGS: 29 16:21:46 1.482337 1.638176 BFGS: 30 16:21:46 1.226628 1.617036 BFGS: 31 16:21:46 0.973883 1.597156 BFGS: 32 16:21:46 0.723925 1.578437 BFGS: 33 16:21:46 0.476591 1.560787 BFGS: 34 16:21:46 0.231728 1.544120 BFGS: 35 16:21:47 -0.010807 1.528355 BFGS: 36 16:21:47 -0.251144 1.513419 BFGS: 37 16:21:47 -0.489405 1.499242 BFGS: 38 16:21:47 -0.725703 1.485759 BFGS: 39 16:21:47 -0.960139 1.472911 BFGS: 40 16:21:47 -1.192809 1.460642 BFGS: 41 16:21:47 -1.423799 1.448901 BFGS: 42 16:21:47 -1.653189 1.437641 BFGS: 43 16:21:47 -1.881052 1.426816 BFGS: 44 16:21:47 -2.107453 1.416387 BFGS: 45 16:21:47 -2.332452 1.406316 BFGS: 46 16:21:47 -2.556104 1.396568 BFGS: 47 16:21:47 -2.778458 1.387111 BFGS: 48 16:21:47 -2.999558 1.377916 BFGS: 49 16:21:47 -3.219443 1.368955 BFGS: 50 16:21:47 -3.438150 1.360205 BFGS: 51 16:21:47 -3.655709 1.351642 BFGS: 52 16:21:47 -3.872149 1.345982 BFGS: 53 16:21:47 -4.087495 1.344358 BFGS: 54 16:21:47 -4.301768 1.342824 BFGS: 55 16:21:47 -4.514987 1.341365 BFGS: 56 16:21:47 -4.727168 1.339957 BFGS: 57 16:21:47 -4.938326 1.338585 BFGS: 58 16:21:47 -5.148472 1.337231 BFGS: 59 16:21:47 -5.357616 1.335880 BFGS: 60 16:21:47 -5.565766 1.334515 BFGS: 61 16:21:47 -5.772928 1.333124 BFGS: 62 16:21:47 -5.979107 1.331693 BFGS: 63 16:21:47 -6.184307 1.330209 BFGS: 64 16:21:47 -6.388529 1.328662 BFGS: 65 16:21:47 -6.591775 1.327040 BFGS: 66 16:21:47 -6.794044 1.325334 BFGS: 67 16:21:47 -6.995337 1.323533 BFGS: 68 16:21:48 -7.195651 1.321628 BFGS: 69 16:21:48 -7.394983 1.319614 BFGS: 70 16:21:48 -7.593332 1.317480 BFGS: 71 16:21:48 -7.790692 1.315219 BFGS: 72 16:21:48 -7.987059 1.312827 BFGS: 73 16:21:48 -8.182430 1.310295 BFGS: 74 16:21:48 -8.376799 1.307618 BFGS: 75 16:21:48 -8.570160 1.304791 BFGS: 76 16:21:48 -8.762508 1.301810 BFGS: 77 16:21:48 -8.953837 1.298669 BFGS: 78 16:21:48 -9.144140 1.295363 BFGS: 79 16:21:48 -9.333411 1.291890 BFGS: 80 16:21:48 -9.521644 1.288246 BFGS: 81 16:21:48 -9.708832 1.284428 BFGS: 82 16:21:48 -9.894968 1.280431 BFGS: 83 16:21:48 -10.080045 1.276255 BFGS: 84 16:21:48 -10.264057 1.271897 BFGS: 85 16:21:48 -10.446997 1.267355 BFGS: 86 16:21:48 -10.628857 1.262627 BFGS: 87 16:21:48 -10.809631 1.257711 BFGS: 88 16:21:48 -10.989312 1.252607 BFGS: 89 16:21:48 -11.167894 1.247312 BFGS: 90 16:21:48 -11.345369 1.241828 BFGS: 91 16:21:48 -11.521732 1.236153 BFGS: 92 16:21:48 -11.696976 1.230287 BFGS: 93 16:21:48 -11.871094 1.224231 BFGS: 94 16:21:48 -12.044080 1.217984 BFGS: 95 16:21:48 -12.215930 1.211548 BFGS: 96 16:21:48 -12.386635 1.204924 BFGS: 97 16:21:48 -12.556192 1.198111 BFGS: 98 16:21:48 -12.724594 1.191113 BFGS: 99 16:21:48 -12.891837 1.183930 BFGS: 100 16:21:48 -13.057915 1.176564 BFGS: 101 16:21:48 -13.222823 1.169018 BFGS: 102 16:21:49 -13.386556 1.161294 BFGS: 103 16:21:49 -13.549111 1.153395 BFGS: 104 16:21:49 -13.710484 1.145323 BFGS: 105 16:21:49 -13.870669 1.137082 BFGS: 106 16:21:49 -14.029665 1.128675 BFGS: 107 16:21:49 -14.187466 1.120106 BFGS: 108 16:21:49 -14.344071 1.111379 BFGS: 109 16:21:49 -14.499477 1.102498 BFGS: 110 16:21:49 -14.653680 1.093466 BFGS: 111 16:21:49 -14.806679 1.084290 BFGS: 112 16:21:49 -14.958472 1.074972 BFGS: 113 16:21:49 -15.109057 1.065519 BFGS: 114 16:21:49 -15.258433 1.055935 BFGS: 115 16:21:49 -15.406599 1.046226 BFGS: 116 16:21:49 -15.553554 1.036396 BFGS: 117 16:21:49 -15.699297 1.026453 BFGS: 118 16:21:49 -15.843829 1.016400 BFGS: 119 16:21:49 -15.987150 1.006245 BFGS: 120 16:21:49 -16.129261 0.995994 BFGS: 121 16:21:49 -16.270162 0.985651 BFGS: 122 16:21:49 -16.409854 0.975224 BFGS: 123 16:21:49 -16.548339 0.964718 BFGS: 124 16:21:49 -16.685618 0.954139 BFGS: 125 16:21:49 -16.821694 0.943495 BFGS: 126 16:21:49 -16.956569 0.932791 BFGS: 127 16:21:49 -17.090246 0.922034 BFGS: 128 16:21:49 -17.222727 0.911230 BFGS: 129 16:21:49 -17.354016 0.900385 BFGS: 130 16:21:49 -17.484116 0.889506 BFGS: 131 16:21:49 -17.613030 0.878600 BFGS: 132 16:21:49 -17.740764 0.867671 BFGS: 133 16:21:49 -17.867321 0.856726 BFGS: 134 16:21:49 -17.992705 0.845771 BFGS: 135 16:21:49 -18.116921 0.834813 BFGS: 136 16:21:49 -18.239974 0.823856 BFGS: 137 16:21:50 -18.361870 0.812906 BFGS: 138 16:21:50 -18.482613 0.801970 BFGS: 139 16:21:50 -18.602209 0.791052 BFGS: 140 16:21:50 -18.720664 0.780158 BFGS: 141 16:21:50 -18.837983 0.769293 BFGS: 142 16:21:50 -18.954174 0.758462 BFGS: 143 16:21:50 -19.069241 0.747670 BFGS: 144 16:21:50 -19.183191 0.736920 BFGS: 145 16:21:50 -19.296031 0.726218 BFGS: 146 16:21:50 -19.407767 0.715567 BFGS: 147 16:21:50 -19.518407 0.704973 BFGS: 148 16:21:50 -19.627956 0.694438 BFGS: 149 16:21:50 -19.736422 0.683966 BFGS: 150 16:21:50 -19.843812 0.673561 BFGS: 151 16:21:50 -19.950133 0.663227 BFGS: 152 16:21:50 -20.055393 0.652966 BFGS: 153 16:21:50 -20.159598 0.642781 BFGS: 154 16:21:50 -20.262756 0.632675 BFGS: 155 16:21:50 -20.364874 0.625769 BFGS: 156 16:21:50 -20.465960 0.620068 BFGS: 157 16:21:50 -20.566022 0.614398 BFGS: 158 16:21:50 -20.665066 0.608759 BFGS: 159 16:21:50 -20.763101 0.603152 BFGS: 160 16:21:50 -20.860134 0.597577 BFGS: 161 16:21:50 -20.956173 0.592033 BFGS: 162 16:21:50 -21.051225 0.586521 BFGS: 163 16:21:50 -21.145298 0.581041 BFGS: 164 16:21:50 -21.238400 0.575593 BFGS: 165 16:21:50 -21.330538 0.570177 BFGS: 166 16:21:50 -21.421721 0.564793 BFGS: 167 16:21:50 -21.511955 0.559442 BFGS: 168 16:21:50 -21.601249 0.554123 BFGS: 169 16:21:50 -21.689610 0.548837 BFGS: 170 16:21:50 -21.777046 0.543584 BFGS: 171 16:21:51 -21.863564 0.538363 BFGS: 172 16:21:51 -21.949173 0.533176 BFGS: 173 16:21:51 -22.033879 0.528021 BFGS: 174 16:21:51 -22.117691 0.522899 BFGS: 175 16:21:51 -22.200615 0.517811 BFGS: 176 16:21:51 -22.282660 0.512756 BFGS: 177 16:21:51 -22.363834 0.507734 BFGS: 178 16:21:51 -22.444142 0.502745 BFGS: 179 16:21:51 -22.523594 0.497790 BFGS: 180 16:21:51 -22.602195 0.492869 BFGS: 181 16:21:51 -22.679955 0.487981 BFGS: 182 16:21:51 -22.756880 0.483127 BFGS: 183 16:21:51 -22.832977 0.478307 BFGS: 184 16:21:51 -22.908254 0.473520 BFGS: 185 16:21:51 -22.982719 0.468767 BFGS: 186 16:21:51 -23.056377 0.464048 BFGS: 187 16:21:51 -23.129237 0.459363 BFGS: 188 16:21:51 -23.201306 0.454711 BFGS: 189 16:21:51 -23.272590 0.450094 BFGS: 190 16:21:51 -23.343097 0.445510 BFGS: 191 16:21:51 -23.412834 0.440960 BFGS: 192 16:21:51 -23.481808 0.436444 BFGS: 193 16:21:51 -23.550026 0.431962 BFGS: 194 16:21:51 -23.617494 0.427514 BFGS: 195 16:21:51 -23.684220 0.423100 BFGS: 196 16:21:51 -23.750210 0.418719 BFGS: 197 16:21:51 -23.815472 0.414372 BFGS: 198 16:21:51 -23.880011 0.410059 BFGS: 199 16:21:51 -23.943836 0.405780 BFGS: 200 16:21:51 -24.006951 0.401534 BFGS: 201 16:21:51 -24.069364 0.397322 BFGS: 202 16:21:51 -24.131082 0.393144 BFGS: 203 16:21:51 -24.192111 0.388999 BFGS: 204 16:21:51 -24.252458 0.384887 BFGS: 205 16:21:52 -24.312128 0.380808 BFGS: 206 16:21:52 -24.371129 0.376763 BFGS: 207 16:21:52 -24.429467 0.372752 BFGS: 208 16:21:52 -24.487147 0.368773 BFGS: 209 16:21:52 -24.544178 0.364827 BFGS: 210 16:21:52 -24.600563 0.360914 BFGS: 211 16:21:52 -24.656311 0.357034 BFGS: 212 16:21:52 -24.711426 0.353187 BFGS: 213 16:21:52 -24.765915 0.349372 BFGS: 214 16:21:52 -24.819785 0.345590 BFGS: 215 16:21:52 -24.873040 0.341840 BFGS: 216 16:21:52 -24.925688 0.338122 BFGS: 217 16:21:52 -24.977734 0.334437 BFGS: 218 16:21:52 -25.029183 0.330783 BFGS: 219 16:21:52 -25.080043 0.327162 BFGS: 220 16:21:52 -25.130317 0.323572 BFGS: 221 16:21:52 -25.180014 0.320014 BFGS: 222 16:21:52 -25.229137 0.316488 BFGS: 223 16:21:52 -25.277693 0.312992 BFGS: 224 16:21:52 -25.325687 0.309528 BFGS: 225 16:21:52 -25.373125 0.306096 BFGS: 226 16:21:52 -25.420013 0.302694 BFGS: 227 16:21:52 -25.466356 0.299322 BFGS: 228 16:21:52 -25.512159 0.295982 BFGS: 229 16:21:52 -25.557428 0.292672 BFGS: 230 16:21:52 -25.602169 0.289392 BFGS: 231 16:21:52 -25.646385 0.286142 BFGS: 232 16:21:52 -25.690084 0.282923 BFGS: 233 16:21:52 -25.733270 0.279733 BFGS: 234 16:21:52 -25.775949 0.276573 BFGS: 235 16:21:52 -25.818124 0.273443 BFGS: 236 16:21:52 -25.859803 0.270341 BFGS: 237 16:21:52 -25.900989 0.267269 BFGS: 238 16:21:52 -25.941688 0.264226 BFGS: 239 16:21:53 -25.981905 0.261212 BFGS: 240 16:21:53 -26.021645 0.258227 BFGS: 241 16:21:53 -26.060913 0.255270 BFGS: 242 16:21:53 -26.099713 0.252341 BFGS: 243 16:21:53 -26.138050 0.249441 BFGS: 244 16:21:53 -26.175930 0.246568 BFGS: 245 16:21:53 -26.213357 0.243723 BFGS: 246 16:21:53 -26.250335 0.240906 BFGS: 247 16:21:53 -26.286870 0.238117 BFGS: 248 16:21:53 -26.322966 0.235354 BFGS: 249 16:21:53 -26.358628 0.232619 BFGS: 250 16:21:53 -26.393860 0.229910 BFGS: 251 16:21:53 -26.428667 0.227228 BFGS: 252 16:21:53 -26.463053 0.224573 BFGS: 253 16:21:53 -26.497022 0.221944 BFGS: 254 16:21:53 -26.530580 0.219341 BFGS: 255 16:21:53 -26.563731 0.216765 BFGS: 256 16:21:53 -26.596478 0.214213 BFGS: 257 16:21:53 -26.628826 0.211688 BFGS: 258 16:21:53 -26.660780 0.209188 BFGS: 259 16:21:53 -26.692344 0.206713 BFGS: 260 16:21:53 -26.723521 0.204263 BFGS: 261 16:21:53 -26.754317 0.201838 BFGS: 262 16:21:53 -26.784734 0.199438 BFGS: 263 16:21:53 -26.814778 0.197062 BFGS: 264 16:21:53 -26.844451 0.194711 BFGS: 265 16:21:53 -26.873759 0.192383 BFGS: 266 16:21:53 -26.902706 0.190080 BFGS: 267 16:21:53 -26.931294 0.187800 BFGS: 268 16:21:53 -26.959528 0.185544 BFGS: 269 16:21:53 -26.987413 0.183311 BFGS: 270 16:21:53 -27.014951 0.181101 BFGS: 271 16:21:53 -27.042146 0.178914 BFGS: 272 16:21:53 -27.069003 0.176750 BFGS: 273 16:21:54 -27.095524 0.174609 BFGS: 274 16:21:54 -27.121715 0.172490 BFGS: 275 16:21:54 -27.147577 0.170393 BFGS: 276 16:21:54 -27.173116 0.168319 BFGS: 277 16:21:54 -27.198334 0.166266 BFGS: 278 16:21:54 -27.223235 0.164235 BFGS: 279 16:21:54 -27.247822 0.162226 BFGS: 280 16:21:54 -27.272100 0.160238 BFGS: 281 16:21:54 -27.296071 0.158271 BFGS: 282 16:21:54 -27.319739 0.156324 BFGS: 283 16:21:54 -27.343107 0.154399 BFGS: 284 16:21:54 -27.366179 0.152495 BFGS: 285 16:21:54 -27.388958 0.150610 BFGS: 286 16:21:54 -27.411447 0.148746 BFGS: 287 16:21:54 -27.433650 0.146903 BFGS: 288 16:21:54 -27.455569 0.145079 BFGS: 289 16:21:54 -27.477208 0.143274 BFGS: 290 16:21:54 -27.498570 0.141490 BFGS: 291 16:21:54 -27.519659 0.139724 BFGS: 292 16:21:54 -27.540477 0.137978 BFGS: 293 16:21:54 -27.561027 0.136251 BFGS: 294 16:21:54 -27.581312 0.134543 BFGS: 295 16:21:54 -27.601336 0.132853 BFGS: 296 16:21:54 -27.621102 0.131182 BFGS: 297 16:21:54 -27.640611 0.129530 BFGS: 298 16:21:54 -27.659868 0.127895 BFGS: 299 16:21:54 -27.678875 0.126281 BFGS: 300 16:21:54 -27.698025 0.133611 BFGS: 301 16:21:54 -27.721560 0.186945 BFGS: 302 16:21:54 -27.761265 0.387677 BFGS: 303 16:21:54 -27.843107 0.888934 BFGS: 304 16:21:54 -28.026327 1.669596 BFGS: 305 16:21:54 -28.391841 1.945548 BFGS: 306 16:21:54 -28.624676 2.183131 BFGS: 307 16:21:54 -28.664601 0.860428 BFGS: 308 16:21:55 -28.738051 0.807357 BFGS: 309 16:21:55 -28.831074 0.426626 BFGS: 310 16:21:55 -28.863611 0.071371 BFGS: 311 16:21:55 -28.864101 0.027044 BFGS: 312 16:21:55 -28.864113 0.007117 BFGS: 313 16:21:55 -28.864114 0.001030 BFGS: 314 16:21:55 -28.864114 0.000022 BFGS: 315 16:21:55 -28.864114 0.000004 BFGS: 316 16:21:55 -28.864114 0.000000 BFGS: 317 16:21:55 -28.864114 0.000000 Minimization converged after 317 steps. Maximum force component: 2.342645574054948e-10 eV/Angstrom Maximum stress component: 1.0672361514195764e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.45191792 0.45191792 0.45191792] [0.04808208 0.54808208 0.95191792] [0.54808208 0.95191792 0.04808208] [0.95191792 0.04808208 0.54808208] [0.54808208 0.54808208 0.54808208] [0.95191792 0.45191792 0.04808208] [0.45191792 0.04808208 0.95191792] [0.04808208 0.95191792 0.45191792] [0. 0. 0. ] [0.5 0. 0.5 ] [0. 0.5 0.5 ] [0.5 0.5 0. ]] cellpar = Cell([[10.931614202084702, 9.99318006022449e-37, 0.0], [-7.065418146223457e-36, 10.931614202084702, 0.0], [0.0, 0.0, 10.931614202084702]]) forces = [[ 2.34264557e-10 2.34264557e-10 2.34264557e-10] [-2.34264557e-10 -2.34264557e-10 2.34264557e-10] [-2.34264557e-10 2.34264557e-10 -2.34264557e-10] [ 2.34264557e-10 -2.34264557e-10 -2.34264557e-10] [-2.34264557e-10 -2.34264557e-10 -2.34264557e-10] [ 2.34264557e-10 2.34264557e-10 -2.34264557e-10] [ 2.34264557e-10 -2.34264557e-10 2.34264557e-10] [-2.34264557e-10 2.34264557e-10 2.34264557e-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 = [-1.06723615e-11 -1.06723615e-11 -1.06723615e-11 0.00000000e+00 0.00000000e+00 5.40781449e-29] energy per atom = -2.405342841900064 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0