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 21:21:33 -108.770489 8.204667 BFGS: 1 21:21:33 -111.106127 3.509489 BFGS: 2 21:21:34 -111.966009 1.088154 BFGS: 3 21:21:34 -112.205891 1.196645 BFGS: 4 21:21:34 -112.426624 1.379668 BFGS: 5 21:21:34 -112.679315 1.554014 BFGS: 6 21:21:34 -112.926198 1.685375 BFGS: 7 21:21:34 -113.139762 1.918974 BFGS: 8 21:21:34 -113.299548 2.148266 BFGS: 9 21:21:34 -113.380630 3.037610 BFGS: 10 21:21:34 -113.648583 1.492501 BFGS: 11 21:21:34 -113.783210 1.412787 BFGS: 12 21:21:35 -113.888158 1.345287 BFGS: 13 21:21:35 -113.976302 1.282012 BFGS: 14 21:21:35 -114.056010 1.219542 BFGS: 15 21:21:35 -114.128982 1.159885 BFGS: 16 21:21:35 -114.197649 1.100941 BFGS: 17 21:21:35 -114.261988 1.045440 BFGS: 18 21:21:35 -114.323147 0.991578 BFGS: 19 21:21:35 -114.380736 0.941761 BFGS: 20 21:21:35 -114.435352 0.894769 BFGS: 21 21:21:35 -114.486657 0.852485 BFGS: 22 21:21:36 -114.534979 0.814207 BFGS: 23 21:21:36 -114.580151 0.781292 BFGS: 24 21:21:36 -114.622404 0.753272 BFGS: 25 21:21:36 -114.661738 0.730952 BFGS: 26 21:21:36 -114.698377 0.713825 BFGS: 27 21:21:36 -114.732446 0.702123 BFGS: 28 21:21:36 -114.764188 0.695172 BFGS: 29 21:21:36 -114.793804 0.692737 BFGS: 30 21:21:36 -114.821554 0.694042 BFGS: 31 21:21:36 -114.847672 0.698609 BFGS: 32 21:21:36 -114.872412 0.705712 BFGS: 33 21:21:37 -114.896007 0.714854 BFGS: 34 21:21:37 -114.918687 0.725472 BFGS: 35 21:21:37 -114.940653 0.737172 BFGS: 36 21:21:37 -114.962090 0.749572 BFGS: 37 21:21:37 -114.983155 0.762406 BFGS: 38 21:21:37 -115.003979 0.775437 BFGS: 39 21:21:37 -115.024668 0.788498 BFGS: 40 21:21:37 -115.045309 0.801445 BFGS: 41 21:21:37 -115.065965 0.814173 BFGS: 42 21:21:37 -115.086682 0.826594 BFGS: 43 21:21:38 -115.107496 0.838641 BFGS: 44 21:21:38 -115.128428 0.850257 BFGS: 45 21:21:38 -115.149491 0.861396 BFGS: 46 21:21:38 -115.170693 0.872022 BFGS: 47 21:21:38 -115.192035 0.882104 BFGS: 48 21:21:38 -115.213515 0.891619 BFGS: 49 21:21:38 -115.235127 0.900548 BFGS: 50 21:21:38 -115.256866 0.908876 BFGS: 51 21:21:38 -115.278719 0.918558 BFGS: 52 21:21:38 -115.300653 0.935281 BFGS: 53 21:21:38 -115.322911 0.941054 BFGS: 54 21:21:38 -115.345215 0.950144 BFGS: 55 21:21:38 -115.367798 0.955322 BFGS: 56 21:21:39 -115.390481 0.961581 BFGS: 57 21:21:39 -115.413349 0.966043 BFGS: 58 21:21:39 -115.436324 0.970445 BFGS: 59 21:21:39 -115.459426 0.973836 BFGS: 60 21:21:39 -115.482617 0.976806 BFGS: 61 21:21:39 -115.505898 0.979053 BFGS: 62 21:21:39 -115.529248 0.980790 BFGS: 63 21:21:39 -115.552660 0.981925 BFGS: 64 21:21:39 -115.576121 0.982549 BFGS: 65 21:21:39 -115.599624 0.982638 BFGS: 66 21:21:39 -115.623156 0.982237 BFGS: 67 21:21:39 -115.646711 0.981348 BFGS: 68 21:21:40 -115.670281 0.980001 BFGS: 69 21:21:40 -115.693857 0.978202 BFGS: 70 21:21:40 -115.717432 0.975976 BFGS: 71 21:21:40 -115.741000 0.973331 BFGS: 72 21:21:40 -115.764554 0.970288 BFGS: 73 21:21:40 -115.788089 0.966856 BFGS: 74 21:21:40 -115.811597 0.971391 BFGS: 75 21:21:40 -115.835075 0.982303 BFGS: 76 21:21:40 -115.858516 0.992941 BFGS: 77 21:21:40 -115.881917 1.003327 BFGS: 78 21:21:40 -115.905271 1.013461 BFGS: 79 21:21:40 -115.928576 1.023368 BFGS: 80 21:21:40 -115.951827 1.033049 BFGS: 81 21:21:41 -115.975022 1.042533 BFGS: 82 21:21:41 -115.998156 1.051822 BFGS: 83 21:21:41 -116.021228 1.060951 BFGS: 84 21:21:41 -116.044235 1.069922 BFGS: 85 21:21:41 -116.067178 1.078778 BFGS: 86 21:21:41 -116.090055 1.087519 BFGS: 87 21:21:41 -116.112868 1.096200 BFGS: 88 21:21:41 -116.135619 1.104817 BFGS: 89 21:21:41 -116.158316 1.113443 BFGS: 90 21:21:41 -116.180963 1.122075 BFGS: 91 21:21:41 -116.203591 1.130812 BFGS: 92 21:21:41 -116.226218 1.139603 BFGS: 93 21:21:42 -116.248877 1.148460 BFGS: 94 21:21:42 -116.271586 1.157265 BFGS: 95 21:21:42 -116.294385 1.166080 BFGS: 96 21:21:42 -116.317292 1.174711 BFGS: 97 21:21:42 -116.340364 1.183339 BFGS: 98 21:21:42 -116.363611 1.191594 BFGS: 99 21:21:42 -116.387124 1.199923 BFGS: 100 21:21:42 -116.410890 1.207525 BFGS: 101 21:21:42 -116.435075 1.215564 BFGS: 102 21:21:42 -116.459571 1.221841 BFGS: 103 21:21:42 -116.484858 1.231259 BFGS: 104 21:21:42 -116.510160 1.242241 BFGS: 105 21:21:42 -116.536094 1.248800 BFGS: 106 21:21:43 -116.562892 1.254586 BFGS: 107 21:21:43 -116.590683 1.259799 BFGS: 108 21:21:43 -116.619628 1.264230 BFGS: 109 21:21:43 -116.650002 1.267968 BFGS: 110 21:21:43 -116.682149 1.270766 BFGS: 111 21:21:43 -116.716614 1.272656 BFGS: 112 21:21:43 -116.754198 1.273317 BFGS: 113 21:21:43 -116.796234 1.272651 BFGS: 114 21:21:43 -116.844946 1.270017 BFGS: 115 21:21:43 -116.903984 1.264731 BFGS: 116 21:21:43 -116.976291 1.255431 BFGS: 117 21:21:43 -117.056016 1.239833 BFGS: 118 21:21:43 -117.128012 1.215789 BFGS: 119 21:21:44 -117.186504 1.181840 BFGS: 120 21:21:44 -117.234327 1.136372 BFGS: 121 21:21:44 -117.274752 1.084497 BFGS: 122 21:21:44 -117.309859 1.026636 BFGS: 123 21:21:44 -117.340991 0.966930 BFGS: 124 21:21:44 -117.369253 0.904759 BFGS: 125 21:21:44 -117.395406 0.843575 BFGS: 126 21:21:44 -117.420057 0.782310 BFGS: 127 21:21:44 -117.443536 0.723640 BFGS: 128 21:21:44 -117.466212 0.666273 BFGS: 129 21:21:44 -117.488221 0.698023 BFGS: 130 21:21:44 -117.509684 0.739453 BFGS: 131 21:21:44 -117.530677 0.776230 BFGS: 132 21:21:45 -117.551275 0.804522 BFGS: 133 21:21:45 -117.571531 0.829275 BFGS: 134 21:21:45 -117.591497 0.847988 BFGS: 135 21:21:45 -117.611215 0.864171 BFGS: 136 21:21:45 -117.630725 0.876257 BFGS: 137 21:21:45 -117.650063 0.886587 BFGS: 138 21:21:45 -117.669261 0.894181 BFGS: 139 21:21:45 -117.688345 0.900491 BFGS: 140 21:21:45 -117.707337 0.904857 BFGS: 141 21:21:45 -117.726253 0.908086 BFGS: 142 21:21:45 -117.745101 0.909667 BFGS: 143 21:21:45 -117.763885 0.909961 BFGS: 144 21:21:45 -117.782596 0.908521 BFGS: 145 21:21:46 -117.801222 0.905431 BFGS: 146 21:21:46 -117.819741 0.900291 BFGS: 147 21:21:46 -117.838127 0.893050 BFGS: 148 21:21:46 -117.856344 0.883387 BFGS: 149 21:21:46 -117.874355 0.871234 BFGS: 150 21:21:46 -117.892117 0.856389 BFGS: 151 21:21:46 -117.909585 0.838847 BFGS: 152 21:21:46 -117.926713 0.818545 BFGS: 153 21:21:46 -117.943455 0.795572 BFGS: 154 21:21:46 -117.959767 0.769993 BFGS: 155 21:21:46 -117.975613 0.747713 BFGS: 156 21:21:46 -117.991102 0.726237 BFGS: 157 21:21:46 -118.006254 0.701517 BFGS: 158 21:21:47 -118.021010 0.674379 BFGS: 159 21:21:47 -118.035317 0.644859 BFGS: 160 21:21:47 -118.049130 0.613257 BFGS: 161 21:21:47 -118.062408 0.579562 BFGS: 162 21:21:47 -118.075114 0.543964 BFGS: 163 21:21:47 -118.087216 0.506461 BFGS: 164 21:21:47 -118.098687 0.467198 BFGS: 165 21:21:47 -118.109504 0.426203 BFGS: 166 21:21:47 -118.119651 0.390097 BFGS: 167 21:21:47 -118.129116 0.401804 BFGS: 168 21:21:47 -118.137898 0.412708 BFGS: 169 21:21:47 -118.146003 0.422776 BFGS: 170 21:21:47 -118.153444 0.431962 BFGS: 171 21:21:48 -118.160248 0.440219 BFGS: 172 21:21:48 -118.166451 0.447485 BFGS: 173 21:21:48 -118.172102 0.453702 BFGS: 174 21:21:48 -118.177259 0.458801 BFGS: 175 21:21:48 -118.181994 0.462719 BFGS: 176 21:21:48 -118.186379 0.465461 BFGS: 177 21:21:48 -118.190463 0.467101 BFGS: 178 21:21:48 -118.194310 0.467596 BFGS: 179 21:21:48 -118.198005 0.466964 BFGS: 180 21:21:48 -118.201660 0.465299 BFGS: 181 21:21:48 -118.205374 0.462868 BFGS: 182 21:21:48 -118.209214 0.460021 BFGS: 183 21:21:48 -118.213194 0.457110 BFGS: 184 21:21:49 -118.217263 0.454332 BFGS: 185 21:21:49 -118.222027 0.451218 BFGS: 186 21:21:49 -118.228368 0.447550 BFGS: 187 21:21:49 -118.236630 0.442040 BFGS: 188 21:21:49 -118.245409 0.434667 BFGS: 189 21:21:49 -118.252725 0.424113 BFGS: 190 21:21:49 -118.259410 0.408085 BFGS: 191 21:21:49 -118.266336 0.387505 BFGS: 192 21:21:49 -118.273546 0.363980 BFGS: 193 21:21:49 -118.280908 0.338641 BFGS: 194 21:21:49 -118.288323 0.376249 BFGS: 195 21:21:49 -118.295739 0.412074 BFGS: 196 21:21:50 -118.303127 0.441703 BFGS: 197 21:21:50 -118.310464 0.464553 BFGS: 198 21:21:50 -118.317725 0.480414 BFGS: 199 21:21:50 -118.324883 0.489274 BFGS: 200 21:21:50 -118.331904 0.491251 BFGS: 201 21:21:50 -118.338751 0.486482 BFGS: 202 21:21:50 -118.345382 0.475186 BFGS: 203 21:21:50 -118.351754 0.457533 BFGS: 204 21:21:50 -118.357818 0.433766 BFGS: 205 21:21:50 -118.363531 0.404052 BFGS: 206 21:21:50 -118.368841 0.368610 BFGS: 207 21:21:50 -118.373705 0.327601 BFGS: 208 21:21:50 -118.378077 0.281100 BFGS: 209 21:21:51 -118.381919 0.232775 BFGS: 210 21:21:51 -118.385191 0.175510 BFGS: 211 21:21:51 -118.387875 0.132023 BFGS: 212 21:21:51 -118.389950 0.150399 BFGS: 213 21:21:51 -118.391444 0.167420 BFGS: 214 21:21:51 -118.392462 0.173522 BFGS: 215 21:21:51 -118.393527 0.181608 BFGS: 216 21:21:51 -118.396759 0.257383 BFGS: 217 21:21:51 -118.400858 0.295474 BFGS: 218 21:21:51 -118.403760 0.285431 BFGS: 219 21:21:51 -118.406071 0.243634 BFGS: 220 21:21:51 -118.407928 0.161923 BFGS: 221 21:21:51 -118.408958 0.120663 BFGS: 222 21:21:52 -118.410141 0.100629 BFGS: 223 21:21:52 -118.410699 0.070182 BFGS: 224 21:21:52 -118.411080 0.062733 BFGS: 225 21:21:52 -118.411559 0.054940 BFGS: 226 21:21:52 -118.412333 0.059521 BFGS: 227 21:21:52 -118.412896 0.059403 BFGS: 228 21:21:52 -118.413363 0.049789 BFGS: 229 21:21:52 -118.413718 0.037038 BFGS: 230 21:21:52 -118.413932 0.018063 BFGS: 231 21:21:52 -118.413980 0.016796 BFGS: 232 21:21:52 -118.413986 0.016286 BFGS: 233 21:21:52 -118.414003 0.012245 BFGS: 234 21:21:52 -118.414014 0.009612 BFGS: 235 21:21:53 -118.414026 0.006852 BFGS: 236 21:21:53 -118.414029 0.002893 BFGS: 237 21:21:53 -118.414029 0.001069 BFGS: 238 21:21:53 -118.414029 0.000462 BFGS: 239 21:21:53 -118.414029 0.000123 BFGS: 240 21:21:53 -118.414029 0.000029 BFGS: 241 21:21:53 -118.414029 0.000004 BFGS: 242 21:21:53 -118.414029 0.000001 BFGS: 243 21:21:53 -118.414029 0.000000 BFGS: 244 21:21:53 -118.414029 0.000000 BFGS: 245 21:21:53 -118.414029 0.000000 BFGS: 246 21:21:53 -118.414029 0.000000 BFGS: 247 21:21:53 -118.414029 0.000000 Minimization converged after 247 steps. Maximum force component: 2.72712626309471e-09 eV/Angstrom Maximum stress component: 5.4253419609311246e-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 6.27743911e-34 1.66984946e-01] [6.34619737e-04 5.64969520e-33 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 3.29565553e-33 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 1.02008386e-33 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 7.84679889e-35 5.83015054e-01] [2.49365380e-01 5.00000000e-01 4.16984946e-01] [7.50634620e-01 5.00000000e-01 5.83015054e-01]] cellpar = Cell([[14.810729285199535, 3.0454657353543415e-18, -0.2113960490291084], [1.395926862804487e-18, 2.4544148141938487, 1.7335639457711214e-18], [0.540168471176571, 3.0788206898601697e-18, 4.220278340391356]]) forces = [[ 1.79545214e-09 2.30142861e-27 2.72712626e-09] [-1.79545214e-09 -2.30142861e-27 -2.72712626e-09] [ 1.79545214e-09 2.30142861e-27 2.72712626e-09] [-1.79545214e-09 -2.30142861e-27 -2.72712626e-09] [ 4.16630435e-10 -8.22130500e-28 -1.29975733e-09] [-4.16630435e-10 8.22009488e-28 1.29975733e-09] [ 4.16630435e-10 -8.22251512e-28 -1.29975733e-09] [-4.16630435e-10 8.21525440e-28 1.29975733e-09] [-9.57338878e-10 -1.26109026e-27 -1.50249565e-09] [ 9.57338878e-10 1.26109026e-27 1.50249565e-09] [-9.57338878e-10 -1.26109026e-27 -1.50249565e-09] [ 9.57338878e-10 1.26109026e-27 1.50249565e-09] [-7.31847447e-10 -1.33555021e-27 -1.67784942e-09] [ 7.31847447e-10 1.33555021e-27 1.67784942e-09] [-7.31847447e-10 -1.33555021e-27 -1.67784942e-09] [ 7.31847447e-10 1.33555021e-27 1.67784942e-09]] stress = [ 1.28313406e-12 5.42534196e-11 -2.17521076e-11 7.05544661e-31 -1.53303257e-12 1.08375923e-31] energy per atom = -7.400876833422331 =============================================== 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.