element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.058'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.058, 0, 0], [0, 4.058, 0], [0, 0, 4.058]] ========================================= Step Time Energy fmax BFGS: 0 14:31:26 37.275255 8.0914 BFGS: 1 14:31:26 36.082104 7.8188 BFGS: 2 14:31:26 34.929135 7.5556 BFGS: 3 14:31:26 33.814956 7.3016 BFGS: 4 14:31:26 32.738227 7.0563 BFGS: 5 14:31:26 31.697656 6.8194 BFGS: 6 14:31:26 30.691992 6.5908 BFGS: 7 14:31:26 29.720033 6.3700 BFGS: 8 14:31:26 28.780615 6.1568 BFGS: 9 14:31:26 27.872616 5.9510 BFGS: 10 14:31:26 26.994956 5.7523 BFGS: 11 14:31:26 26.146589 5.5604 BFGS: 12 14:31:26 25.326507 5.3751 BFGS: 13 14:31:26 24.533737 5.1962 BFGS: 14 14:31:26 23.767342 5.0234 BFGS: 15 14:31:26 23.026414 4.8566 BFGS: 16 14:31:26 22.310080 4.6955 BFGS: 17 14:31:26 21.617496 4.5399 BFGS: 18 14:31:26 20.947848 4.3896 BFGS: 19 14:31:26 20.300350 4.2445 BFGS: 20 14:31:26 19.674243 4.1044 BFGS: 21 14:31:26 19.068795 3.9690 BFGS: 22 14:31:26 18.483299 3.8383 BFGS: 23 14:31:26 17.917074 3.7121 BFGS: 24 14:31:26 17.369462 3.5901 BFGS: 25 14:31:26 16.839826 3.4724 BFGS: 26 14:31:26 16.327553 3.3586 BFGS: 27 14:31:27 15.832052 3.2487 BFGS: 28 14:31:27 15.352751 3.1426 BFGS: 29 14:31:27 14.889099 3.0400 BFGS: 30 14:31:27 14.440563 2.9410 BFGS: 31 14:31:27 14.006629 2.8453 BFGS: 32 14:31:27 13.586801 2.7529 BFGS: 33 14:31:27 13.180601 2.6636 BFGS: 34 14:31:27 12.787565 2.5774 BFGS: 35 14:31:27 12.407248 2.4940 BFGS: 36 14:31:27 12.039218 2.4135 BFGS: 37 14:31:27 11.683061 2.3357 BFGS: 38 14:31:27 11.338373 2.2606 BFGS: 39 14:31:27 11.004768 2.1879 BFGS: 40 14:31:27 10.681872 2.1178 BFGS: 41 14:31:27 10.369322 2.0500 BFGS: 42 14:31:27 10.066771 1.9844 BFGS: 43 14:31:27 9.773882 1.9211 BFGS: 44 14:31:27 9.490328 1.8599 BFGS: 45 14:31:27 9.215797 1.8008 BFGS: 46 14:31:27 8.949986 1.7437 BFGS: 47 14:31:27 8.692601 1.6884 BFGS: 48 14:31:27 8.443360 1.6351 BFGS: 49 14:31:27 8.201991 1.5835 BFGS: 50 14:31:27 7.968229 1.5336 BFGS: 51 14:31:27 7.741821 1.4854 BFGS: 52 14:31:27 7.522521 1.4388 BFGS: 53 14:31:27 7.310092 1.3938 BFGS: 54 14:31:27 7.104304 1.3503 BFGS: 55 14:31:27 6.904938 1.3082 BFGS: 56 14:31:27 6.711778 1.2675 BFGS: 57 14:31:27 6.524619 1.2282 BFGS: 58 14:31:27 6.343262 1.1901 BFGS: 59 14:31:27 6.167514 1.1534 BFGS: 60 14:31:27 5.997190 1.1178 BFGS: 61 14:31:27 5.832111 1.0834 BFGS: 62 14:31:27 5.672102 1.0502 BFGS: 63 14:31:27 5.516998 1.0180 BFGS: 64 14:31:27 5.366636 0.9870 BFGS: 65 14:31:27 5.220860 0.9569 BFGS: 66 14:31:27 5.079520 0.9278 BFGS: 67 14:31:27 4.942470 0.8997 BFGS: 68 14:31:27 4.809569 0.8725 BFGS: 69 14:31:27 4.680682 0.8462 BFGS: 70 14:31:27 4.555678 0.8207 BFGS: 71 14:31:27 4.434429 0.7961 BFGS: 72 14:31:27 4.316814 0.7723 BFGS: 73 14:31:27 4.202713 0.7492 BFGS: 74 14:31:27 4.092014 0.7269 BFGS: 75 14:31:27 3.984606 0.7053 BFGS: 76 14:31:27 3.880382 0.6844 BFGS: 77 14:31:28 3.779239 0.6642 BFGS: 78 14:31:28 3.681077 0.6447 BFGS: 79 14:31:28 3.585801 0.6258 BFGS: 80 14:31:28 3.493318 0.6074 BFGS: 81 14:31:28 3.403538 0.5897 BFGS: 82 14:31:28 3.316374 0.5726 BFGS: 83 14:31:28 3.231743 0.5559 BFGS: 84 14:31:28 3.149564 0.5399 BFGS: 85 14:31:28 3.069758 0.5243 BFGS: 86 14:31:28 2.992250 0.5092 BFGS: 87 14:31:28 2.916968 0.4946 BFGS: 88 14:31:28 2.843839 0.4805 BFGS: 89 14:31:28 2.772797 0.4668 BFGS: 90 14:31:28 2.703775 0.4536 BFGS: 91 14:31:28 2.636710 0.4407 BFGS: 92 14:31:28 2.571540 0.4283 BFGS: 93 14:31:28 2.508205 0.4162 BFGS: 94 14:31:28 2.446649 0.4046 BFGS: 95 14:31:28 2.386815 0.3933 BFGS: 96 14:31:28 2.328650 0.3823 BFGS: 97 14:31:28 2.272102 0.3717 BFGS: 98 14:31:28 2.217121 0.3614 BFGS: 99 14:31:28 2.163658 0.3515 BFGS: 100 14:31:28 2.111666 0.3418 BFGS: 101 14:31:28 2.061099 0.3325 BFGS: 102 14:31:28 2.011915 0.3234 BFGS: 103 14:31:28 1.964071 0.3146 BFGS: 104 14:31:28 1.917525 0.3061 BFGS: 105 14:31:28 1.872238 0.2978 BFGS: 106 14:31:28 1.828171 0.2898 BFGS: 107 14:31:28 1.785288 0.2820 BFGS: 108 14:31:28 1.743553 0.2745 BFGS: 109 14:31:28 1.702931 0.2672 BFGS: 110 14:31:28 1.663388 0.2601 BFGS: 111 14:31:28 1.624892 0.2532 BFGS: 112 14:31:28 1.587411 0.2466 BFGS: 113 14:31:28 1.550916 0.2401 BFGS: 114 14:31:28 1.515376 0.2338 BFGS: 115 14:31:28 1.480764 0.2277 BFGS: 116 14:31:28 1.447052 0.2218 BFGS: 117 14:31:28 1.414214 0.2161 BFGS: 118 14:31:28 1.382222 0.2105 BFGS: 119 14:31:28 1.351054 0.2051 BFGS: 120 14:31:28 1.320684 0.1999 BFGS: 121 14:31:28 1.291089 0.1948 BFGS: 122 14:31:28 1.262247 0.1898 BFGS: 123 14:31:28 1.234136 0.1850 BFGS: 124 14:31:28 1.206735 0.1804 BFGS: 125 14:31:28 1.180022 0.1758 BFGS: 126 14:31:29 1.153980 0.1714 BFGS: 127 14:31:29 1.128587 0.1672 BFGS: 128 14:31:29 1.103826 0.1630 BFGS: 129 14:31:29 1.079678 0.1590 BFGS: 130 14:31:29 1.056127 0.1551 BFGS: 131 14:31:29 1.033155 0.1513 BFGS: 132 14:31:29 1.010746 0.1476 BFGS: 133 14:31:29 0.988884 0.1440 BFGS: 134 14:31:29 0.967554 0.1405 BFGS: 135 14:31:29 0.946741 0.1371 BFGS: 136 14:31:29 0.926431 0.1338 BFGS: 137 14:31:29 0.906610 0.1305 BFGS: 138 14:31:29 0.887263 0.1274 BFGS: 139 14:31:29 0.868379 0.1244 BFGS: 140 14:31:29 0.849944 0.1214 BFGS: 141 14:31:29 0.831947 0.1186 BFGS: 142 14:31:29 0.814374 0.1158 BFGS: 143 14:31:29 0.797216 0.1130 BFGS: 144 14:31:29 0.780460 0.1104 BFGS: 145 14:31:29 0.764096 0.1078 BFGS: 146 14:31:29 0.748113 0.1053 BFGS: 147 14:31:29 0.732501 0.1029 BFGS: 148 14:31:29 0.717250 0.1005 BFGS: 149 14:31:29 0.702350 0.0982 BFGS: 150 14:31:29 0.687793 0.0959 BFGS: 151 14:31:29 0.673569 0.0937 BFGS: 152 14:31:29 0.659670 0.0916 BFGS: 153 14:31:29 0.646087 0.0895 BFGS: 154 14:31:29 0.632811 0.0875 BFGS: 155 14:31:29 0.619835 0.0855 BFGS: 156 14:31:29 0.607152 0.0836 BFGS: 157 14:31:29 0.594752 0.0817 BFGS: 158 14:31:29 0.582631 0.0799 BFGS: 159 14:31:29 0.570779 0.0781 BFGS: 160 14:31:29 0.559191 0.0764 BFGS: 161 14:31:29 0.547859 0.0747 BFGS: 162 14:31:29 0.536777 0.0731 BFGS: 163 14:31:29 0.525939 0.0715 BFGS: 164 14:31:29 0.515340 0.0699 BFGS: 165 14:31:29 0.504971 0.0684 BFGS: 166 14:31:29 0.494829 0.0669 BFGS: 167 14:31:29 0.484908 0.0654 BFGS: 168 14:31:30 0.475201 0.0640 BFGS: 169 14:31:30 0.465704 0.0626 BFGS: 170 14:31:30 0.456412 0.0613 BFGS: 171 14:31:30 0.447319 0.0600 BFGS: 172 14:31:30 0.438421 0.0587 BFGS: 173 14:31:30 0.429713 0.0574 BFGS: 174 14:31:30 0.421191 0.0562 BFGS: 175 14:31:30 0.412850 0.0550 BFGS: 176 14:31:30 0.404685 0.0539 BFGS: 177 14:31:30 0.396693 0.0527 BFGS: 178 14:31:30 0.388869 0.0516 BFGS: 179 14:31:30 0.381210 0.0505 BFGS: 180 14:31:30 0.373711 0.0495 BFGS: 181 14:31:30 0.366369 0.0484 BFGS: 182 14:31:30 0.359180 0.0474 BFGS: 183 14:31:30 0.352140 0.0464 BFGS: 184 14:31:30 0.345247 0.0455 BFGS: 185 14:31:30 0.338496 0.0445 BFGS: 186 14:31:30 0.331885 0.0436 BFGS: 187 14:31:30 0.325410 0.0427 BFGS: 188 14:31:30 0.319068 0.0418 BFGS: 189 14:31:30 0.312856 0.0410 BFGS: 190 14:31:30 0.306771 0.0401 BFGS: 191 14:31:30 0.300811 0.0393 BFGS: 192 14:31:30 0.294972 0.0385 BFGS: 193 14:31:30 0.289251 0.0377 BFGS: 194 14:31:30 0.283647 0.0370 BFGS: 195 14:31:30 0.278156 0.0362 BFGS: 196 14:31:30 0.272776 0.0355 BFGS: 197 14:31:30 0.267505 0.0348 BFGS: 198 14:31:31 0.262339 0.0341 BFGS: 199 14:31:31 0.257278 0.0334 BFGS: 200 14:31:31 0.252317 0.0327 BFGS: 201 14:31:31 0.247456 0.0321 BFGS: 202 14:31:31 0.242693 0.0314 BFGS: 203 14:31:31 0.238024 0.0308 BFGS: 204 14:31:31 0.233448 0.0302 BFGS: 205 14:31:31 0.228963 0.0296 BFGS: 206 14:31:31 0.224567 0.0290 BFGS: 207 14:31:31 0.220258 0.0284 BFGS: 208 14:31:31 0.216034 0.0279 BFGS: 209 14:31:31 0.211894 0.0273 BFGS: 210 14:31:31 0.207835 0.0268 BFGS: 211 14:31:31 0.203856 0.0263 BFGS: 212 14:31:31 0.199955 0.0257 BFGS: 213 14:31:31 0.196131 0.0252 BFGS: 214 14:31:31 0.192382 0.0247 BFGS: 215 14:31:31 0.188706 0.0243 BFGS: 216 14:31:31 0.185102 0.0238 BFGS: 217 14:31:31 0.181568 0.0233 BFGS: 218 14:31:31 0.178103 0.0229 BFGS: 219 14:31:31 0.174706 0.0224 BFGS: 220 14:31:31 0.171374 0.0220 BFGS: 221 14:31:31 0.168107 0.0216 BFGS: 222 14:31:31 0.164904 0.0211 BFGS: 223 14:31:31 0.161763 0.0207 BFGS: 224 14:31:31 0.158682 0.0203 BFGS: 225 14:31:31 0.155661 0.0199 BFGS: 226 14:31:31 0.152699 0.0196 BFGS: 227 14:31:31 0.149744 0.0214 BFGS: 228 14:31:31 0.144506 0.0590 BFGS: 229 14:31:31 0.127758 0.1815 BFGS: 230 14:31:31 0.084888 0.4041 BFGS: 231 14:31:31 0.005381 0.6428 BFGS: 232 14:31:31 -0.095339 0.6211 BFGS: 233 14:31:31 -0.144656 0.1159 BFGS: 234 14:31:31 -0.145259 0.0613 BFGS: 235 14:31:31 -0.145520 0.0025 BFGS: 236 14:31:31 -0.145521 0.0001 BFGS: 237 14:31:31 -0.145521 0.0000 BFGS: 238 14:31:31 -0.145521 0.0000 Minimization converged after 238 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.4263872890500706e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 8.78895668e-48] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[9.964909054994934, -1.2809981778255987e-31, 1.9383124498952308e-31], [-2.803437805382766e-31, 9.964909054994934, -1.0290993503542157e-16], [-1.66221339326081e-31, -1.0290993503542099e-16, 9.964909054994934]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.42638729e-14 -2.42638729e-14 -2.42638729e-14 -7.34415394e-31 -6.72416736e-35 -1.30657661e-51] energy per atom = -0.01819008995900348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0