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: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 ==== 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 16:24:12 -108.770489 8.204667 BFGS: 1 16:24:12 -111.106127 3.509489 BFGS: 2 16:24:12 -111.966009 1.088154 BFGS: 3 16:24:13 -112.205891 1.196645 BFGS: 4 16:24:13 -112.426624 1.379668 BFGS: 5 16:24:13 -112.679315 1.554014 BFGS: 6 16:24:13 -112.926198 1.685375 BFGS: 7 16:24:13 -113.139762 1.918974 BFGS: 8 16:24:13 -113.299548 2.148266 BFGS: 9 16:24:13 -113.380630 3.037610 BFGS: 10 16:24:13 -113.648583 1.492501 BFGS: 11 16:24:13 -113.783210 1.412787 BFGS: 12 16:24:13 -113.888158 1.345287 BFGS: 13 16:24:13 -113.976302 1.282012 BFGS: 14 16:24:13 -114.056010 1.219542 BFGS: 15 16:24:13 -114.128982 1.159885 BFGS: 16 16:24:13 -114.197649 1.100941 BFGS: 17 16:24:13 -114.261988 1.045440 BFGS: 18 16:24:13 -114.323147 0.991578 BFGS: 19 16:24:13 -114.380736 0.941761 BFGS: 20 16:24:13 -114.435352 0.894769 BFGS: 21 16:24:13 -114.486657 0.852485 BFGS: 22 16:24:13 -114.534979 0.814207 BFGS: 23 16:24:13 -114.580151 0.781292 BFGS: 24 16:24:13 -114.622404 0.753272 BFGS: 25 16:24:13 -114.661738 0.730952 BFGS: 26 16:24:13 -114.698377 0.713825 BFGS: 27 16:24:13 -114.732446 0.702123 BFGS: 28 16:24:13 -114.764188 0.695172 BFGS: 29 16:24:13 -114.793804 0.692737 BFGS: 30 16:24:13 -114.821554 0.694042 BFGS: 31 16:24:13 -114.847672 0.698609 BFGS: 32 16:24:13 -114.872412 0.705712 BFGS: 33 16:24:13 -114.896007 0.714854 BFGS: 34 16:24:13 -114.918687 0.725472 BFGS: 35 16:24:13 -114.940653 0.737172 BFGS: 36 16:24:13 -114.962090 0.749572 BFGS: 37 16:24:13 -114.983155 0.762406 BFGS: 38 16:24:13 -115.003979 0.775437 BFGS: 39 16:24:13 -115.024668 0.788498 BFGS: 40 16:24:13 -115.045309 0.801445 BFGS: 41 16:24:13 -115.065965 0.814173 BFGS: 42 16:24:13 -115.086682 0.826594 BFGS: 43 16:24:13 -115.107496 0.838641 BFGS: 44 16:24:13 -115.128428 0.850257 BFGS: 45 16:24:13 -115.149491 0.861396 BFGS: 46 16:24:13 -115.170693 0.872022 BFGS: 47 16:24:13 -115.192035 0.882104 BFGS: 48 16:24:13 -115.213515 0.891619 BFGS: 49 16:24:13 -115.235127 0.900548 BFGS: 50 16:24:13 -115.256866 0.908876 BFGS: 51 16:24:13 -115.278719 0.918558 BFGS: 52 16:24:13 -115.300653 0.935281 BFGS: 53 16:24:13 -115.322911 0.941054 BFGS: 54 16:24:13 -115.345215 0.950144 BFGS: 55 16:24:13 -115.367798 0.955322 BFGS: 56 16:24:13 -115.390481 0.961581 BFGS: 57 16:24:13 -115.413349 0.966043 BFGS: 58 16:24:13 -115.436324 0.970445 BFGS: 59 16:24:13 -115.459426 0.973836 BFGS: 60 16:24:13 -115.482617 0.976806 BFGS: 61 16:24:13 -115.505898 0.979053 BFGS: 62 16:24:13 -115.529248 0.980790 BFGS: 63 16:24:13 -115.552660 0.981925 BFGS: 64 16:24:13 -115.576121 0.982549 BFGS: 65 16:24:13 -115.599624 0.982638 BFGS: 66 16:24:13 -115.623156 0.982237 BFGS: 67 16:24:13 -115.646711 0.981348 BFGS: 68 16:24:13 -115.670281 0.980001 BFGS: 69 16:24:13 -115.693857 0.978202 BFGS: 70 16:24:13 -115.717432 0.975976 BFGS: 71 16:24:13 -115.741000 0.973331 BFGS: 72 16:24:13 -115.764554 0.970288 BFGS: 73 16:24:13 -115.788089 0.966856 BFGS: 74 16:24:13 -115.811597 0.971391 BFGS: 75 16:24:13 -115.835075 0.982303 BFGS: 76 16:24:13 -115.858516 0.992941 BFGS: 77 16:24:13 -115.881917 1.003327 BFGS: 78 16:24:13 -115.905271 1.013461 BFGS: 79 16:24:13 -115.928576 1.023368 BFGS: 80 16:24:13 -115.951827 1.033049 BFGS: 81 16:24:13 -115.975022 1.042533 BFGS: 82 16:24:13 -115.998156 1.051822 BFGS: 83 16:24:13 -116.021228 1.060951 BFGS: 84 16:24:13 -116.044235 1.069922 BFGS: 85 16:24:13 -116.067178 1.078778 BFGS: 86 16:24:13 -116.090055 1.087519 BFGS: 87 16:24:13 -116.112868 1.096200 BFGS: 88 16:24:13 -116.135619 1.104817 BFGS: 89 16:24:13 -116.158316 1.113443 BFGS: 90 16:24:13 -116.180963 1.122075 BFGS: 91 16:24:13 -116.203591 1.130812 BFGS: 92 16:24:13 -116.226218 1.139603 BFGS: 93 16:24:13 -116.248877 1.148460 BFGS: 94 16:24:13 -116.271586 1.157265 BFGS: 95 16:24:13 -116.294385 1.166080 BFGS: 96 16:24:13 -116.317292 1.174711 BFGS: 97 16:24:13 -116.340364 1.183339 BFGS: 98 16:24:13 -116.363611 1.191594 BFGS: 99 16:24:13 -116.387124 1.199923 BFGS: 100 16:24:13 -116.410890 1.207525 BFGS: 101 16:24:13 -116.435075 1.215564 BFGS: 102 16:24:13 -116.459571 1.221841 BFGS: 103 16:24:13 -116.484858 1.231259 BFGS: 104 16:24:13 -116.510160 1.242241 BFGS: 105 16:24:13 -116.536094 1.248800 BFGS: 106 16:24:13 -116.562892 1.254586 BFGS: 107 16:24:13 -116.590683 1.259799 BFGS: 108 16:24:13 -116.619628 1.264230 BFGS: 109 16:24:13 -116.650002 1.267968 BFGS: 110 16:24:13 -116.682149 1.270766 BFGS: 111 16:24:13 -116.716614 1.272656 BFGS: 112 16:24:13 -116.754198 1.273317 BFGS: 113 16:24:13 -116.796234 1.272651 BFGS: 114 16:24:13 -116.844946 1.270017 BFGS: 115 16:24:13 -116.903984 1.264731 BFGS: 116 16:24:13 -116.976291 1.255431 BFGS: 117 16:24:13 -117.056016 1.239833 BFGS: 118 16:24:13 -117.128012 1.215789 BFGS: 119 16:24:14 -117.186504 1.181840 BFGS: 120 16:24:14 -117.234327 1.136372 BFGS: 121 16:24:14 -117.274752 1.084497 BFGS: 122 16:24:14 -117.309859 1.026636 BFGS: 123 16:24:14 -117.340991 0.966930 BFGS: 124 16:24:14 -117.369253 0.904759 BFGS: 125 16:24:14 -117.395406 0.843575 BFGS: 126 16:24:14 -117.420057 0.782310 BFGS: 127 16:24:14 -117.443536 0.723640 BFGS: 128 16:24:14 -117.466212 0.666273 BFGS: 129 16:24:14 -117.488221 0.698023 BFGS: 130 16:24:14 -117.509684 0.739453 BFGS: 131 16:24:14 -117.530677 0.776230 BFGS: 132 16:24:14 -117.551275 0.804522 BFGS: 133 16:24:14 -117.571531 0.829275 BFGS: 134 16:24:14 -117.591497 0.847988 BFGS: 135 16:24:14 -117.611215 0.864171 BFGS: 136 16:24:14 -117.630725 0.876257 BFGS: 137 16:24:14 -117.650063 0.886587 BFGS: 138 16:24:14 -117.669261 0.894181 BFGS: 139 16:24:14 -117.688345 0.900491 BFGS: 140 16:24:14 -117.707337 0.904857 BFGS: 141 16:24:14 -117.726253 0.908086 BFGS: 142 16:24:14 -117.745101 0.909667 BFGS: 143 16:24:14 -117.763885 0.909961 BFGS: 144 16:24:14 -117.782596 0.908521 BFGS: 145 16:24:14 -117.801222 0.905431 BFGS: 146 16:24:14 -117.819741 0.900291 BFGS: 147 16:24:14 -117.838127 0.893050 BFGS: 148 16:24:14 -117.856344 0.883387 BFGS: 149 16:24:14 -117.874355 0.871234 BFGS: 150 16:24:14 -117.892117 0.856389 BFGS: 151 16:24:14 -117.909585 0.838847 BFGS: 152 16:24:14 -117.926713 0.818545 BFGS: 153 16:24:14 -117.943455 0.795572 BFGS: 154 16:24:14 -117.959767 0.769993 BFGS: 155 16:24:14 -117.975613 0.747713 BFGS: 156 16:24:14 -117.991102 0.726237 BFGS: 157 16:24:14 -118.006254 0.701517 BFGS: 158 16:24:14 -118.021010 0.674379 BFGS: 159 16:24:14 -118.035317 0.644859 BFGS: 160 16:24:14 -118.049130 0.613257 BFGS: 161 16:24:14 -118.062408 0.579562 BFGS: 162 16:24:14 -118.075114 0.543964 BFGS: 163 16:24:14 -118.087216 0.506461 BFGS: 164 16:24:14 -118.098687 0.467198 BFGS: 165 16:24:14 -118.109504 0.426203 BFGS: 166 16:24:14 -118.119651 0.390097 BFGS: 167 16:24:14 -118.129116 0.401804 BFGS: 168 16:24:14 -118.137898 0.412708 BFGS: 169 16:24:14 -118.146003 0.422776 BFGS: 170 16:24:14 -118.153444 0.431962 BFGS: 171 16:24:14 -118.160248 0.440219 BFGS: 172 16:24:14 -118.166451 0.447485 BFGS: 173 16:24:14 -118.172102 0.453702 BFGS: 174 16:24:14 -118.177259 0.458801 BFGS: 175 16:24:14 -118.181994 0.462719 BFGS: 176 16:24:14 -118.186379 0.465461 BFGS: 177 16:24:14 -118.190463 0.467101 BFGS: 178 16:24:14 -118.194310 0.467596 BFGS: 179 16:24:14 -118.198005 0.466964 BFGS: 180 16:24:14 -118.201660 0.465299 BFGS: 181 16:24:14 -118.205374 0.462868 BFGS: 182 16:24:14 -118.209214 0.460021 BFGS: 183 16:24:14 -118.213194 0.457110 BFGS: 184 16:24:14 -118.217263 0.454332 BFGS: 185 16:24:14 -118.222027 0.451218 BFGS: 186 16:24:14 -118.228368 0.447550 BFGS: 187 16:24:14 -118.236630 0.442040 BFGS: 188 16:24:14 -118.245409 0.434667 BFGS: 189 16:24:14 -118.252725 0.424114 BFGS: 190 16:24:14 -118.259410 0.408085 BFGS: 191 16:24:14 -118.266336 0.387506 BFGS: 192 16:24:14 -118.273546 0.363980 BFGS: 193 16:24:14 -118.280908 0.338642 BFGS: 194 16:24:14 -118.288323 0.376245 BFGS: 195 16:24:14 -118.295739 0.412071 BFGS: 196 16:24:14 -118.303127 0.441699 BFGS: 197 16:24:14 -118.310464 0.464550 BFGS: 198 16:24:14 -118.317725 0.480411 BFGS: 199 16:24:14 -118.324883 0.489271 BFGS: 200 16:24:14 -118.331904 0.491248 BFGS: 201 16:24:14 -118.338751 0.486480 BFGS: 202 16:24:14 -118.345382 0.475184 BFGS: 203 16:24:14 -118.351754 0.457531 BFGS: 204 16:24:14 -118.357818 0.433765 BFGS: 205 16:24:14 -118.363531 0.404051 BFGS: 206 16:24:14 -118.368840 0.368609 BFGS: 207 16:24:14 -118.373705 0.327601 BFGS: 208 16:24:14 -118.378076 0.281100 BFGS: 209 16:24:14 -118.381919 0.232775 BFGS: 210 16:24:14 -118.385191 0.175511 BFGS: 211 16:24:14 -118.387874 0.132022 BFGS: 212 16:24:14 -118.389950 0.150399 BFGS: 213 16:24:14 -118.391444 0.167420 BFGS: 214 16:24:14 -118.392462 0.173522 BFGS: 215 16:24:14 -118.393527 0.181610 BFGS: 216 16:24:14 -118.396758 0.257379 BFGS: 217 16:24:14 -118.400857 0.295472 BFGS: 218 16:24:14 -118.403760 0.285431 BFGS: 219 16:24:14 -118.406071 0.243638 BFGS: 220 16:24:14 -118.407928 0.161932 BFGS: 221 16:24:14 -118.408958 0.120664 BFGS: 222 16:24:14 -118.410141 0.100633 BFGS: 223 16:24:14 -118.410699 0.070185 BFGS: 224 16:24:14 -118.411080 0.062735 BFGS: 225 16:24:14 -118.411559 0.054940 BFGS: 226 16:24:14 -118.412333 0.059521 BFGS: 227 16:24:14 -118.412896 0.059403 BFGS: 228 16:24:14 -118.413363 0.049789 BFGS: 229 16:24:15 -118.413718 0.037038 BFGS: 230 16:24:15 -118.413932 0.018063 BFGS: 231 16:24:15 -118.413980 0.016796 BFGS: 232 16:24:15 -118.413986 0.016286 BFGS: 233 16:24:15 -118.414003 0.012245 BFGS: 234 16:24:15 -118.414014 0.009612 BFGS: 235 16:24:15 -118.414026 0.006852 BFGS: 236 16:24:15 -118.414029 0.002893 BFGS: 237 16:24:15 -118.414029 0.001068 BFGS: 238 16:24:15 -118.414029 0.000462 BFGS: 239 16:24:15 -118.414029 0.000123 BFGS: 240 16:24:15 -118.414029 0.000029 BFGS: 241 16:24:15 -118.414029 0.000004 BFGS: 242 16:24:15 -118.414029 0.000001 BFGS: 243 16:24:15 -118.414029 0.000000 BFGS: 244 16:24:15 -118.414029 0.000000 BFGS: 245 16:24:15 -118.414029 0.000000 BFGS: 246 16:24:15 -118.414029 0.000000 BFGS: 247 16:24:15 -118.414029 0.000000 Minimization converged after 247 steps. Maximum force component: 2.727020250673645e-09 eV/Angstrom Maximum stress component: 5.425266078055106e-11 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 0.00000000e+00 1.66984946e-01] [6.34619737e-04 0.00000000e+00 8.33015054e-01] [4.99365380e-01 5.00000000e-01 1.66984946e-01] [5.00634620e-01 5.00000000e-01 8.33015054e-01] [5.00634620e-01 0.00000000e+00 3.33015054e-01] [4.99365380e-01 0.00000000e+00 6.66984946e-01] [6.34619733e-04 5.00000000e-01 3.33015054e-01] [9.99365380e-01 5.00000000e-01 6.66984946e-01] [2.49365380e-01 0.00000000e+00 9.16984946e-01] [7.50634620e-01 0.00000000e+00 8.30150540e-02] [7.49365380e-01 5.00000000e-01 9.16984946e-01] [2.50634620e-01 5.00000000e-01 8.30150540e-02] [7.49365380e-01 0.00000000e+00 4.16984946e-01] [2.50634620e-01 0.00000000e+00 5.83015054e-01] [2.49365380e-01 5.00000000e-01 4.16984946e-01] [7.50634620e-01 5.00000000e-01 5.83015054e-01]] cellpar = Cell([[14.810729285376535, 1.4385310747452279e-18, -0.21139603662853065], [9.446241050901645e-19, 2.4544148141938487, -2.9648444249789255e-19], [0.5401684676430522, -3.757661242731919e-20, 4.22027834084362]]) forces = [[ 1.79549027e-09 1.15769605e-28 2.72702025e-09] [-1.79549027e-09 -1.15769605e-28 -2.72702025e-09] [ 1.79549027e-09 1.15769605e-28 2.72702025e-09] [-1.79549027e-09 -1.15769605e-28 -2.72702025e-09] [ 4.16669982e-10 6.80245965e-29 -1.29978707e-09] [-4.16669982e-10 -6.80245965e-29 1.29978707e-09] [ 4.16669982e-10 6.80245965e-29 -1.29978707e-09] [-4.16669982e-10 -6.80245965e-29 1.29978707e-09] [-9.57180002e-10 -6.08066294e-29 -1.50221221e-09] [ 9.57180002e-10 6.06856174e-29 1.50221221e-09] [-9.57180002e-10 -6.06856174e-29 -1.50221221e-09] [ 9.57180002e-10 6.06856174e-29 1.50221221e-09] [-7.31644103e-10 -3.51104048e-29 -1.67773298e-09] [ 7.31644103e-10 3.53524288e-29 1.67773298e-09] [-7.31644103e-10 -3.48683808e-29 -1.67773298e-09] [ 7.31644103e-10 3.51104048e-29 1.67773298e-09]] stress = [ 1.28209820e-12 5.42526608e-11 -2.17557664e-11 4.79428539e-31 -1.53822532e-12 7.37105475e-32] energy per atom = -7.400876833422332 =============================================== 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.