element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 15:22:55 -108.770489 8.204663 BFGS: 1 15:22:55 -111.106127 3.509490 BFGS: 2 15:22:55 -111.966010 1.088154 BFGS: 3 15:22:55 -112.205891 1.196645 BFGS: 4 15:22:55 -112.426625 1.379668 BFGS: 5 15:22:55 -112.679315 1.554016 BFGS: 6 15:22:55 -112.926198 1.685377 BFGS: 7 15:22:55 -113.139762 1.918971 BFGS: 8 15:22:55 -113.299549 2.148262 BFGS: 9 15:22:55 -113.380630 3.037612 BFGS: 10 15:22:55 -113.648583 1.492501 BFGS: 11 15:22:55 -113.783210 1.412787 BFGS: 12 15:22:55 -113.888158 1.345287 BFGS: 13 15:22:55 -113.976302 1.282012 BFGS: 14 15:22:55 -114.056010 1.219541 BFGS: 15 15:22:55 -114.128982 1.159885 BFGS: 16 15:22:55 -114.197649 1.100942 BFGS: 17 15:22:55 -114.261988 1.045440 BFGS: 18 15:22:55 -114.323147 0.991578 BFGS: 19 15:22:55 -114.380736 0.941762 BFGS: 20 15:22:55 -114.435352 0.894769 BFGS: 21 15:22:55 -114.486657 0.852486 BFGS: 22 15:22:55 -114.534979 0.814207 BFGS: 23 15:22:55 -114.580151 0.781292 BFGS: 24 15:22:55 -114.622404 0.753272 BFGS: 25 15:22:56 -114.661738 0.730952 BFGS: 26 15:22:56 -114.698377 0.713825 BFGS: 27 15:22:56 -114.732446 0.702123 BFGS: 28 15:22:56 -114.764188 0.695173 BFGS: 29 15:22:56 -114.793805 0.692737 BFGS: 30 15:22:56 -114.821554 0.694043 BFGS: 31 15:22:56 -114.847672 0.698609 BFGS: 32 15:22:56 -114.872412 0.705712 BFGS: 33 15:22:56 -114.896008 0.714854 BFGS: 34 15:22:56 -114.918687 0.725472 BFGS: 35 15:22:56 -114.940654 0.737172 BFGS: 36 15:22:56 -114.962091 0.749572 BFGS: 37 15:22:56 -114.983155 0.762406 BFGS: 38 15:22:56 -115.003979 0.775438 BFGS: 39 15:22:56 -115.024669 0.788498 BFGS: 40 15:22:56 -115.045309 0.801445 BFGS: 41 15:22:56 -115.065965 0.814173 BFGS: 42 15:22:56 -115.086683 0.826594 BFGS: 43 15:22:56 -115.107496 0.838641 BFGS: 44 15:22:56 -115.128428 0.850257 BFGS: 45 15:22:56 -115.149492 0.861397 BFGS: 46 15:22:56 -115.170694 0.872022 BFGS: 47 15:22:56 -115.192036 0.882104 BFGS: 48 15:22:56 -115.213515 0.891619 BFGS: 49 15:22:56 -115.235128 0.900548 BFGS: 50 15:22:56 -115.256866 0.908876 BFGS: 51 15:22:56 -115.278719 0.918559 BFGS: 52 15:22:56 -115.300654 0.935281 BFGS: 53 15:22:56 -115.322912 0.941053 BFGS: 54 15:22:56 -115.345216 0.950144 BFGS: 55 15:22:56 -115.367798 0.955322 BFGS: 56 15:22:56 -115.390482 0.961581 BFGS: 57 15:22:56 -115.413350 0.966043 BFGS: 58 15:22:56 -115.436325 0.970445 BFGS: 59 15:22:56 -115.459426 0.973836 BFGS: 60 15:22:56 -115.482617 0.976806 BFGS: 61 15:22:56 -115.505899 0.979052 BFGS: 62 15:22:56 -115.529248 0.980790 BFGS: 63 15:22:56 -115.552661 0.981925 BFGS: 64 15:22:56 -115.576122 0.982549 BFGS: 65 15:22:56 -115.599625 0.982638 BFGS: 66 15:22:56 -115.623157 0.982237 BFGS: 67 15:22:57 -115.646712 0.981348 BFGS: 68 15:22:57 -115.670281 0.980001 BFGS: 69 15:22:57 -115.693858 0.978202 BFGS: 70 15:22:57 -115.717433 0.975976 BFGS: 71 15:22:57 -115.741001 0.973331 BFGS: 72 15:22:57 -115.764555 0.970288 BFGS: 73 15:22:57 -115.788090 0.966856 BFGS: 74 15:22:57 -115.811598 0.971391 BFGS: 75 15:22:57 -115.835076 0.982304 BFGS: 76 15:22:57 -115.858517 0.992942 BFGS: 77 15:22:57 -115.881918 1.003327 BFGS: 78 15:22:57 -115.905272 1.013459 BFGS: 79 15:22:57 -115.928577 1.023366 BFGS: 80 15:22:57 -115.951828 1.033047 BFGS: 81 15:22:57 -115.975023 1.042532 BFGS: 82 15:22:57 -115.998157 1.051821 BFGS: 83 15:22:57 -116.021229 1.060951 BFGS: 84 15:22:57 -116.044236 1.069922 BFGS: 85 15:22:57 -116.067179 1.078778 BFGS: 86 15:22:57 -116.090056 1.087518 BFGS: 87 15:22:57 -116.112870 1.096199 BFGS: 88 15:22:57 -116.135620 1.104815 BFGS: 89 15:22:57 -116.158317 1.113441 BFGS: 90 15:22:57 -116.180964 1.122073 BFGS: 91 15:22:57 -116.203592 1.130810 BFGS: 92 15:22:57 -116.226219 1.139600 BFGS: 93 15:22:57 -116.248878 1.148458 BFGS: 94 15:22:57 -116.271587 1.157259 BFGS: 95 15:22:57 -116.294386 1.166077 BFGS: 96 15:22:57 -116.317293 1.174703 BFGS: 97 15:22:57 -116.340365 1.183338 BFGS: 98 15:22:57 -116.363611 1.191581 BFGS: 99 15:22:57 -116.387126 1.199927 BFGS: 100 15:22:57 -116.410890 1.207496 BFGS: 101 15:22:57 -116.435081 1.215594 BFGS: 102 15:22:57 -116.459564 1.221665 BFGS: 103 15:22:57 -116.484908 1.233005 BFGS: 104 15:22:57 -116.510278 1.242158 BFGS: 105 15:22:57 -116.536636 1.248084 BFGS: 106 15:22:57 -116.563802 1.253443 BFGS: 107 15:22:57 -116.591948 1.258043 BFGS: 108 15:22:57 -116.621314 1.262034 BFGS: 109 15:22:58 -116.652174 1.265118 BFGS: 110 15:22:58 -116.684962 1.267392 BFGS: 111 15:22:58 -116.720284 1.268505 BFGS: 112 15:22:58 -116.759134 1.268457 BFGS: 113 15:22:58 -116.803143 1.266683 BFGS: 114 15:22:58 -116.855180 1.262811 BFGS: 115 15:22:58 -116.919678 1.255440 BFGS: 116 15:22:58 -116.997872 1.243538 BFGS: 117 15:22:58 -117.078438 1.223509 BFGS: 118 15:22:58 -117.146789 1.195223 BFGS: 119 15:22:58 -117.201225 1.154337 BFGS: 120 15:22:58 -117.245932 1.104578 BFGS: 121 15:22:58 -117.283921 1.047465 BFGS: 122 15:22:58 -117.317004 0.987332 BFGS: 123 15:22:58 -117.346602 0.924157 BFGS: 124 15:22:58 -117.373673 0.861464 BFGS: 125 15:22:58 -117.398994 0.798489 BFGS: 126 15:22:58 -117.422982 0.738052 BFGS: 127 15:22:58 -117.446049 0.678931 BFGS: 128 15:22:58 -117.468384 0.671774 BFGS: 129 15:22:58 -117.490141 0.716124 BFGS: 130 15:22:58 -117.511396 0.754419 BFGS: 131 15:22:58 -117.532239 0.784198 BFGS: 132 15:22:58 -117.552715 0.809529 BFGS: 133 15:22:58 -117.572886 0.828626 BFGS: 134 15:22:58 -117.592786 0.844688 BFGS: 135 15:22:58 -117.612461 0.856457 BFGS: 136 15:22:58 -117.631944 0.866269 BFGS: 137 15:22:58 -117.651271 0.873247 BFGS: 138 15:22:58 -117.670470 0.878963 BFGS: 139 15:22:58 -117.689570 0.882776 BFGS: 140 15:22:58 -117.708591 0.885641 BFGS: 141 15:22:58 -117.727549 0.887032 BFGS: 142 15:22:58 -117.746452 0.887438 BFGS: 143 15:22:58 -117.765300 0.886376 BFGS: 144 15:22:58 -117.784086 0.884013 BFGS: 145 15:22:58 -117.802793 0.879892 BFGS: 146 15:22:58 -117.821398 0.873995 BFGS: 147 15:22:58 -117.839869 0.865922 BFGS: 148 15:22:58 -117.858169 0.855593 BFGS: 149 15:22:58 -117.876255 0.842713 BFGS: 150 15:22:58 -117.894080 0.827238 BFGS: 151 15:22:58 -117.911597 0.809014 BFGS: 152 15:22:58 -117.928756 0.789739 BFGS: 153 15:22:58 -117.945568 0.774625 BFGS: 154 15:22:58 -117.962144 0.756198 BFGS: 155 15:22:58 -117.978420 0.734550 BFGS: 156 15:22:58 -117.994336 0.710586 BFGS: 157 15:22:58 -118.009836 0.683808 BFGS: 158 15:22:59 -118.024873 0.654916 BFGS: 159 15:22:59 -118.039398 0.623514 BFGS: 160 15:22:59 -118.053369 0.590120 BFGS: 161 15:22:59 -118.066747 0.554448 BFGS: 162 15:22:59 -118.079496 0.516896 BFGS: 163 15:22:59 -118.091586 0.477278 BFGS: 164 15:22:59 -118.102993 0.435920 BFGS: 165 15:22:59 -118.113697 0.392739 BFGS: 166 15:22:59 -118.123688 0.403811 BFGS: 167 15:22:59 -118.132963 0.414978 BFGS: 168 15:22:59 -118.141526 0.425340 BFGS: 169 15:22:59 -118.149394 0.434895 BFGS: 170 15:22:59 -118.156591 0.443574 BFGS: 171 15:22:59 -118.163154 0.451356 BFGS: 172 15:22:59 -118.169133 0.458170 BFGS: 173 15:22:59 -118.174575 0.464165 BFGS: 174 15:22:59 -118.179524 0.469327 BFGS: 175 15:22:59 -118.184049 0.473715 BFGS: 176 15:22:59 -118.188268 0.477313 BFGS: 177 15:22:59 -118.192340 0.480305 BFGS: 178 15:22:59 -118.196419 0.482905 BFGS: 179 15:22:59 -118.200606 0.485412 BFGS: 180 15:22:59 -118.204915 0.488020 BFGS: 181 15:22:59 -118.208875 0.490594 BFGS: 182 15:22:59 -118.219106 0.484762 BFGS: 183 15:22:59 -118.230264 0.476407 BFGS: 184 15:22:59 -118.236603 0.471973 BFGS: 185 15:22:59 -118.242949 0.471466 BFGS: 186 15:22:59 -118.250879 0.485964 BFGS: 187 15:22:59 -118.259037 0.474188 BFGS: 188 15:22:59 -118.268340 0.433897 BFGS: 189 15:22:59 -118.276699 0.406231 BFGS: 190 15:22:59 -118.285547 0.437994 BFGS: 191 15:22:59 -118.292313 0.501849 BFGS: 192 15:22:59 -118.299145 0.511037 BFGS: 193 15:22:59 -118.304581 0.539265 BFGS: 194 15:22:59 -118.309915 0.533846 BFGS: 195 15:22:59 -118.314781 0.530985 BFGS: 196 15:22:59 -118.319518 0.516403 BFGS: 197 15:22:59 -118.324065 0.529954 BFGS: 198 15:22:59 -118.328513 0.539999 BFGS: 199 15:22:59 -118.332865 0.543992 BFGS: 200 15:22:59 -118.337151 0.541922 BFGS: 201 15:22:59 -118.341374 0.534262 BFGS: 202 15:22:59 -118.345539 0.521034 BFGS: 203 15:22:59 -118.349636 0.502502 BFGS: 204 15:22:59 -118.353655 0.478959 BFGS: 205 15:22:59 -118.357575 0.450913 BFGS: 206 15:22:59 -118.361374 0.418996 BFGS: 207 15:22:59 -118.365028 0.383993 BFGS: 208 15:22:59 -118.368511 0.346814 BFGS: 209 15:23:00 -118.371798 0.308528 BFGS: 210 15:23:00 -118.374864 0.270448 BFGS: 211 15:23:00 -118.377689 0.247257 BFGS: 212 15:23:00 -118.380259 0.247007 BFGS: 213 15:23:00 -118.382562 0.245880 BFGS: 214 15:23:00 -118.384599 0.243667 BFGS: 215 15:23:00 -118.386384 0.240038 BFGS: 216 15:23:00 -118.387957 0.234409 BFGS: 217 15:23:00 -118.389412 0.225615 BFGS: 218 15:23:00 -118.390979 0.241206 BFGS: 219 15:23:00 -118.393110 0.270310 BFGS: 220 15:23:00 -118.396668 0.278704 BFGS: 221 15:23:00 -118.399653 0.260590 BFGS: 222 15:23:00 -118.402122 0.236219 BFGS: 223 15:23:00 -118.404261 0.210395 BFGS: 224 15:23:00 -118.406132 0.184319 BFGS: 225 15:23:00 -118.407761 0.158306 BFGS: 226 15:23:00 -118.409160 0.132436 BFGS: 227 15:23:00 -118.410337 0.106754 BFGS: 228 15:23:00 -118.411295 0.081356 BFGS: 229 15:23:00 -118.412039 0.056437 BFGS: 230 15:23:00 -118.412570 0.050491 BFGS: 231 15:23:00 -118.412895 0.046222 BFGS: 232 15:23:00 -118.413030 0.043063 BFGS: 233 15:23:00 -118.413064 0.042847 BFGS: 234 15:23:00 -118.413264 0.035422 BFGS: 235 15:23:00 -118.413369 0.046928 BFGS: 236 15:23:00 -118.413531 0.050941 BFGS: 237 15:23:00 -118.413691 0.041954 BFGS: 238 15:23:00 -118.413881 0.039519 BFGS: 239 15:23:00 -118.413992 0.026758 BFGS: 240 15:23:00 -118.414024 0.012791 BFGS: 241 15:23:00 -118.414028 0.004967 BFGS: 242 15:23:00 -118.414029 0.001612 BFGS: 243 15:23:00 -118.414029 0.000562 BFGS: 244 15:23:00 -118.414029 0.000099 BFGS: 245 15:23:00 -118.414029 0.000061 BFGS: 246 15:23:00 -118.414029 0.000054 BFGS: 247 15:23:00 -118.414029 0.000056 BFGS: 248 15:23:00 -118.414029 0.000050 BFGS: 249 15:23:00 -118.414029 0.000031 BFGS: 250 15:23:00 -118.414029 0.000010 BFGS: 251 15:23:00 -118.414029 0.000004 BFGS: 252 15:23:00 -118.414029 0.000000 BFGS: 253 15:23:00 -118.414029 0.000000 BFGS: 254 15:23:00 -118.414029 0.000000 Minimization converged after 254 steps. Maximum force component: 5.155567359486323e-09 eV/Angstrom Maximum stress component: 1.8410363400902253e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[9.99365380e-01 3.43297449e-34 1.66984943e-01] [6.34619635e-04 0.00000000e+00 8.33015057e-01] [4.99365380e-01 5.00000000e-01 1.66984943e-01] [5.00634620e-01 5.00000000e-01 8.33015057e-01] [5.00634620e-01 0.00000000e+00 3.33015057e-01] [4.99365380e-01 0.00000000e+00 6.66984943e-01] [6.34619635e-04 5.00000000e-01 3.33015057e-01] [9.99365380e-01 5.00000000e-01 6.66984943e-01] [2.49365380e-01 0.00000000e+00 9.16984943e-01] [7.50634620e-01 1.36338130e-33 8.30150573e-02] [7.49365380e-01 5.00000000e-01 9.16984943e-01] [2.50634620e-01 5.00000000e-01 8.30150573e-02] [7.49365380e-01 2.41289064e-33 4.16984943e-01] [2.50634620e-01 0.00000000e+00 5.83015057e-01] [2.49365380e-01 5.00000000e-01 4.16984943e-01] [7.50634620e-01 5.00000000e-01 5.83015057e-01]] cellpar = Cell([[14.811777644596098, -9.88131410044069e-18, -0.11678162603961992], [-5.663119588452984e-18, 2.4544148287198118, -5.953565272373112e-19], [0.5131985322092258, -1.1265238673350594e-18, 4.223642673977321]]) forces = [[ 3.01786873e-09 -2.28213270e-27 1.42678539e-09] [-3.01786873e-09 2.28235204e-27 -1.42678539e-09] [ 3.01786873e-09 -2.28235204e-27 1.42678539e-09] [-3.01786873e-09 2.28235204e-27 -1.42678539e-09] [-2.60178350e-09 9.93586765e-28 4.02161971e-09] [ 2.60178350e-09 -9.93586765e-28 -4.02161971e-09] [-2.60178350e-09 9.93798536e-28 4.02161971e-09] [ 2.60178350e-09 -9.93586765e-28 -4.02161971e-09] [ 3.72332048e-09 -1.88157642e-27 -3.27683389e-09] [-3.72332048e-09 1.88157642e-27 3.27683389e-09] [ 3.72332048e-09 -1.88157642e-27 -3.27683389e-09] [-3.72332048e-09 1.88181844e-27 3.27683389e-09] [ 5.15556736e-09 -3.64421201e-27 1.06351692e-09] [-5.15556736e-09 3.64421201e-27 -1.06351692e-09] [ 5.15556736e-09 -3.64421201e-27 1.06351692e-09] [-5.15556736e-09 3.64421201e-27 -1.06351692e-09]] stress = [-4.15667636e-11 1.09628424e-10 1.84103634e-10 1.07136908e-26 -1.12922840e-10 6.90705577e-27] energy per atom = -7.400876835481047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_4i, while relaxed is A_mC4_12_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.