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_001 ==== 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 15:28:55 37.275255 8.091444 BFGS: 1 15:28:55 36.082104 7.818829 BFGS: 2 15:28:55 34.929135 7.555646 BFGS: 3 15:28:55 33.814956 7.301561 BFGS: 4 15:28:55 32.738227 7.056255 BFGS: 5 15:28:55 31.697656 6.819422 BFGS: 6 15:28:55 30.691992 6.590762 BFGS: 7 15:28:55 29.720033 6.369990 BFGS: 8 15:28:55 28.780615 6.156830 BFGS: 9 15:28:55 27.872616 5.951014 BFGS: 10 15:28:55 26.994956 5.752286 BFGS: 11 15:28:55 26.146589 5.560398 BFGS: 12 15:28:55 25.326507 5.375110 BFGS: 13 15:28:55 24.533737 5.196192 BFGS: 14 15:28:55 23.767342 5.023422 BFGS: 15 15:28:55 23.026414 4.856584 BFGS: 16 15:28:55 22.310080 4.695471 BFGS: 17 15:28:55 21.617496 4.539884 BFGS: 18 15:28:55 20.947848 4.389630 BFGS: 19 15:28:56 20.300350 4.244524 BFGS: 20 15:28:56 19.674243 4.104385 BFGS: 21 15:28:56 19.068795 3.969040 BFGS: 22 15:28:56 18.483299 3.838324 BFGS: 23 15:28:56 17.917074 3.712074 BFGS: 24 15:28:56 17.369462 3.590136 BFGS: 25 15:28:56 16.839826 3.472359 BFGS: 26 15:28:56 16.327553 3.358599 BFGS: 27 15:28:56 15.832052 3.248715 BFGS: 28 15:28:56 15.352751 3.142575 BFGS: 29 15:28:56 14.889099 3.040046 BFGS: 30 15:28:56 14.440563 2.941005 BFGS: 31 15:28:56 14.006629 2.845331 BFGS: 32 15:28:56 13.586801 2.752905 BFGS: 33 15:28:56 13.180601 2.663617 BFGS: 34 15:28:56 12.787565 2.577356 BFGS: 35 15:28:56 12.407248 2.494019 BFGS: 36 15:28:56 12.039218 2.413503 BFGS: 37 15:28:56 11.683061 2.335712 BFGS: 38 15:28:56 11.338373 2.260551 BFGS: 39 15:28:56 11.004768 2.187929 BFGS: 40 15:28:56 10.681872 2.117759 BFGS: 41 15:28:57 10.369322 2.049954 BFGS: 42 15:28:57 10.066771 1.984435 BFGS: 43 15:28:57 9.773882 1.921122 BFGS: 44 15:28:57 9.490328 1.859938 BFGS: 45 15:28:57 9.215797 1.800811 BFGS: 46 15:28:57 8.949986 1.743669 BFGS: 47 15:28:57 8.692601 1.688444 BFGS: 48 15:28:57 8.443360 1.635069 BFGS: 49 15:28:57 8.201991 1.583482 BFGS: 50 15:28:57 7.968229 1.533621 BFGS: 51 15:28:57 7.741821 1.485425 BFGS: 52 15:28:57 7.522521 1.438839 BFGS: 53 15:28:57 7.310092 1.393806 BFGS: 54 15:28:57 7.104304 1.350273 BFGS: 55 15:28:57 6.904938 1.308189 BFGS: 56 15:28:57 6.711778 1.267504 BFGS: 57 15:28:57 6.524619 1.228169 BFGS: 58 15:28:57 6.343262 1.190139 BFGS: 59 15:28:57 6.167514 1.153369 BFGS: 60 15:28:57 5.997190 1.117816 BFGS: 61 15:28:57 5.832111 1.083437 BFGS: 62 15:28:57 5.672102 1.050193 BFGS: 63 15:28:57 5.516998 1.018045 BFGS: 64 15:28:58 5.366636 0.986956 BFGS: 65 15:28:58 5.220860 0.956889 BFGS: 66 15:28:58 5.079520 0.927809 BFGS: 67 15:28:58 4.942470 0.899683 BFGS: 68 15:28:58 4.809569 0.872477 BFGS: 69 15:28:58 4.680682 0.846162 BFGS: 70 15:28:58 4.555678 0.820706 BFGS: 71 15:28:58 4.434429 0.796080 BFGS: 72 15:28:58 4.316814 0.772256 BFGS: 73 15:28:58 4.202713 0.749206 BFGS: 74 15:28:58 4.092014 0.726905 BFGS: 75 15:28:58 3.984606 0.705326 BFGS: 76 15:28:58 3.880382 0.684446 BFGS: 77 15:28:58 3.779239 0.664240 BFGS: 78 15:28:58 3.681077 0.644686 BFGS: 79 15:28:58 3.585801 0.625762 BFGS: 80 15:28:58 3.493318 0.607446 BFGS: 81 15:28:58 3.403538 0.589718 BFGS: 82 15:28:58 3.316374 0.572558 BFGS: 83 15:28:58 3.231743 0.555946 BFGS: 84 15:28:58 3.149564 0.539865 BFGS: 85 15:28:58 3.069758 0.524296 BFGS: 86 15:28:58 2.992250 0.509222 BFGS: 87 15:28:59 2.916968 0.494627 BFGS: 88 15:28:59 2.843839 0.480494 BFGS: 89 15:28:59 2.772797 0.466808 BFGS: 90 15:28:59 2.703775 0.453554 BFGS: 91 15:28:59 2.636710 0.440717 BFGS: 92 15:28:59 2.571540 0.428283 BFGS: 93 15:28:59 2.508205 0.416240 BFGS: 94 15:28:59 2.446649 0.404573 BFGS: 95 15:28:59 2.386815 0.393270 BFGS: 96 15:28:59 2.328650 0.382320 BFGS: 97 15:28:59 2.272102 0.371710 BFGS: 98 15:28:59 2.217121 0.361429 BFGS: 99 15:28:59 2.163658 0.351466 BFGS: 100 15:28:59 2.111666 0.341811 BFGS: 101 15:28:59 2.061099 0.332453 BFGS: 102 15:28:59 2.011915 0.323383 BFGS: 103 15:28:59 1.964071 0.314590 BFGS: 104 15:28:59 1.917525 0.306067 BFGS: 105 15:28:59 1.872238 0.297803 BFGS: 106 15:28:59 1.828171 0.289791 BFGS: 107 15:28:59 1.785288 0.282022 BFGS: 108 15:28:59 1.743553 0.274488 BFGS: 109 15:28:59 1.702931 0.267181 BFGS: 110 15:29:00 1.663388 0.260095 BFGS: 111 15:29:00 1.624892 0.253221 BFGS: 112 15:29:00 1.587411 0.246552 BFGS: 113 15:29:00 1.550916 0.240083 BFGS: 114 15:29:00 1.515376 0.233807 BFGS: 115 15:29:00 1.480764 0.227717 BFGS: 116 15:29:00 1.447052 0.221807 BFGS: 117 15:29:00 1.414214 0.216072 BFGS: 118 15:29:00 1.382222 0.210505 BFGS: 119 15:29:00 1.351054 0.205102 BFGS: 120 15:29:00 1.320684 0.199856 BFGS: 121 15:29:00 1.291089 0.194764 BFGS: 122 15:29:00 1.262247 0.189820 BFGS: 123 15:29:00 1.234136 0.185019 BFGS: 124 15:29:00 1.206735 0.180357 BFGS: 125 15:29:00 1.180022 0.175829 BFGS: 126 15:29:00 1.153980 0.171431 BFGS: 127 15:29:00 1.128587 0.167159 BFGS: 128 15:29:00 1.103826 0.163009 BFGS: 129 15:29:00 1.079678 0.158977 BFGS: 130 15:29:00 1.056127 0.155059 BFGS: 131 15:29:00 1.033155 0.151252 BFGS: 132 15:29:00 1.010746 0.147552 BFGS: 133 15:29:01 0.988884 0.143955 BFGS: 134 15:29:01 0.967554 0.140460 BFGS: 135 15:29:01 0.946741 0.137061 BFGS: 136 15:29:01 0.926431 0.133757 BFGS: 137 15:29:01 0.906610 0.130545 BFGS: 138 15:29:01 0.887263 0.127421 BFGS: 139 15:29:01 0.868379 0.124383 BFGS: 140 15:29:01 0.849944 0.121428 BFGS: 141 15:29:01 0.831947 0.118553 BFGS: 142 15:29:01 0.814374 0.115757 BFGS: 143 15:29:01 0.797216 0.113036 BFGS: 144 15:29:01 0.780460 0.110389 BFGS: 145 15:29:01 0.764096 0.107813 BFGS: 146 15:29:01 0.748113 0.105306 BFGS: 147 15:29:01 0.732501 0.102866 BFGS: 148 15:29:01 0.717250 0.100491 BFGS: 149 15:29:01 0.702350 0.098178 BFGS: 150 15:29:01 0.687793 0.095927 BFGS: 151 15:29:01 0.673569 0.093735 BFGS: 152 15:29:01 0.659670 0.091600 BFGS: 153 15:29:01 0.646087 0.089521 BFGS: 154 15:29:01 0.632811 0.087495 BFGS: 155 15:29:01 0.619835 0.085523 BFGS: 156 15:29:02 0.607152 0.083601 BFGS: 157 15:29:02 0.594752 0.081729 BFGS: 158 15:29:02 0.582631 0.079904 BFGS: 159 15:29:02 0.570779 0.078126 BFGS: 160 15:29:02 0.559191 0.076393 BFGS: 161 15:29:02 0.547859 0.074704 BFGS: 162 15:29:02 0.536777 0.073058 BFGS: 163 15:29:02 0.525939 0.071452 BFGS: 164 15:29:02 0.515340 0.069887 BFGS: 165 15:29:02 0.504971 0.068361 BFGS: 166 15:29:02 0.494829 0.066873 BFGS: 167 15:29:02 0.484908 0.065422 BFGS: 168 15:29:02 0.475201 0.064006 BFGS: 169 15:29:02 0.465704 0.062625 BFGS: 170 15:29:02 0.456412 0.061278 BFGS: 171 15:29:02 0.447319 0.059963 BFGS: 172 15:29:02 0.438421 0.058681 BFGS: 173 15:29:02 0.429713 0.057429 BFGS: 174 15:29:02 0.421191 0.056208 BFGS: 175 15:29:02 0.412850 0.055015 BFGS: 176 15:29:02 0.404685 0.053851 BFGS: 177 15:29:02 0.396693 0.052715 BFGS: 178 15:29:02 0.388869 0.051606 BFGS: 179 15:29:03 0.381210 0.050523 BFGS: 180 15:29:03 0.373711 0.049465 BFGS: 181 15:29:03 0.366369 0.048433 BFGS: 182 15:29:03 0.359180 0.047424 BFGS: 183 15:29:03 0.352140 0.046439 BFGS: 184 15:29:03 0.345247 0.045476 BFGS: 185 15:29:03 0.338496 0.044536 BFGS: 186 15:29:03 0.331885 0.043617 BFGS: 187 15:29:03 0.325410 0.042720 BFGS: 188 15:29:03 0.319068 0.041843 BFGS: 189 15:29:03 0.312856 0.040986 BFGS: 190 15:29:03 0.306771 0.040148 BFGS: 191 15:29:03 0.300811 0.039329 BFGS: 192 15:29:03 0.294972 0.038529 BFGS: 193 15:29:03 0.289251 0.037746 BFGS: 194 15:29:03 0.283647 0.036981 BFGS: 195 15:29:03 0.278156 0.036233 BFGS: 196 15:29:03 0.272776 0.035502 BFGS: 197 15:29:03 0.267505 0.034787 BFGS: 198 15:29:03 0.262339 0.034088 BFGS: 199 15:29:03 0.257278 0.033404 BFGS: 200 15:29:03 0.252317 0.032735 BFGS: 201 15:29:04 0.247456 0.032080 BFGS: 202 15:29:04 0.242693 0.031440 BFGS: 203 15:29:04 0.238024 0.030814 BFGS: 204 15:29:04 0.233448 0.030201 BFGS: 205 15:29:04 0.228963 0.029601 BFGS: 206 15:29:04 0.224567 0.029015 BFGS: 207 15:29:04 0.220258 0.028441 BFGS: 208 15:29:04 0.216034 0.027879 BFGS: 209 15:29:04 0.211894 0.027329 BFGS: 210 15:29:04 0.207835 0.026791 BFGS: 211 15:29:04 0.203856 0.026264 BFGS: 212 15:29:04 0.199955 0.025748 BFGS: 213 15:29:04 0.196131 0.025243 BFGS: 214 15:29:04 0.192382 0.024749 BFGS: 215 15:29:04 0.188706 0.024265 BFGS: 216 15:29:04 0.185102 0.023791 BFGS: 217 15:29:04 0.181568 0.023327 BFGS: 218 15:29:04 0.178103 0.022873 BFGS: 219 15:29:04 0.174706 0.022428 BFGS: 220 15:29:04 0.171374 0.021992 BFGS: 221 15:29:04 0.168107 0.021565 BFGS: 222 15:29:04 0.164904 0.021147 BFGS: 223 15:29:04 0.161763 0.020738 BFGS: 224 15:29:05 0.158682 0.020337 BFGS: 225 15:29:05 0.155661 0.019944 BFGS: 226 15:29:05 0.152699 0.019559 BFGS: 227 15:29:05 0.149744 0.021382 BFGS: 228 15:29:05 0.144506 0.058952 BFGS: 229 15:29:05 0.127758 0.181529 BFGS: 230 15:29:05 0.084888 0.404149 BFGS: 231 15:29:05 0.005381 0.642800 BFGS: 232 15:29:05 -0.095339 0.621102 BFGS: 233 15:29:05 -0.144656 0.115919 BFGS: 234 15:29:05 -0.145259 0.061264 BFGS: 235 15:29:05 -0.145520 0.002457 BFGS: 236 15:29:05 -0.145521 0.000058 BFGS: 237 15:29:05 -0.145521 0.000000 BFGS: 238 15:29:05 -0.145521 0.000000 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