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 16:15:05 -108.770489 8.2047 BFGS: 1 16:15:05 -111.106127 3.5095 BFGS: 2 16:15:05 -111.966009 1.0882 BFGS: 3 16:15:05 -112.205891 1.1966 BFGS: 4 16:15:05 -112.426624 1.3797 BFGS: 5 16:15:05 -112.679315 1.5540 BFGS: 6 16:15:05 -112.926198 1.6854 BFGS: 7 16:15:05 -113.139762 1.9190 BFGS: 8 16:15:05 -113.299548 2.1483 BFGS: 9 16:15:05 -113.380630 3.0376 BFGS: 10 16:15:05 -113.648583 1.4925 BFGS: 11 16:15:05 -113.783210 1.4128 BFGS: 12 16:15:05 -113.888158 1.3453 BFGS: 13 16:15:05 -113.976302 1.2820 BFGS: 14 16:15:05 -114.056010 1.2195 BFGS: 15 16:15:05 -114.128982 1.1599 BFGS: 16 16:15:05 -114.197649 1.1009 BFGS: 17 16:15:05 -114.261988 1.0454 BFGS: 18 16:15:05 -114.323147 0.9916 BFGS: 19 16:15:05 -114.380736 0.9418 BFGS: 20 16:15:05 -114.435352 0.8948 BFGS: 21 16:15:05 -114.486657 0.8525 BFGS: 22 16:15:05 -114.534979 0.8142 BFGS: 23 16:15:05 -114.580151 0.7813 BFGS: 24 16:15:05 -114.622404 0.7533 BFGS: 25 16:15:05 -114.661738 0.7310 BFGS: 26 16:15:05 -114.698377 0.7138 BFGS: 27 16:15:05 -114.732446 0.7021 BFGS: 28 16:15:05 -114.764188 0.6952 BFGS: 29 16:15:05 -114.793804 0.6927 BFGS: 30 16:15:05 -114.821554 0.6940 BFGS: 31 16:15:05 -114.847672 0.6986 BFGS: 32 16:15:05 -114.872412 0.7057 BFGS: 33 16:15:05 -114.896007 0.7149 BFGS: 34 16:15:05 -114.918687 0.7255 BFGS: 35 16:15:05 -114.940653 0.7372 BFGS: 36 16:15:05 -114.962090 0.7496 BFGS: 37 16:15:05 -114.983155 0.7624 BFGS: 38 16:15:05 -115.003979 0.7754 BFGS: 39 16:15:05 -115.024668 0.7885 BFGS: 40 16:15:05 -115.045309 0.8014 BFGS: 41 16:15:05 -115.065965 0.8142 BFGS: 42 16:15:05 -115.086682 0.8266 BFGS: 43 16:15:05 -115.107496 0.8386 BFGS: 44 16:15:05 -115.128428 0.8503 BFGS: 45 16:15:05 -115.149491 0.8614 BFGS: 46 16:15:05 -115.170693 0.8720 BFGS: 47 16:15:05 -115.192035 0.8821 BFGS: 48 16:15:05 -115.213515 0.8916 BFGS: 49 16:15:05 -115.235127 0.9005 BFGS: 50 16:15:05 -115.256866 0.9089 BFGS: 51 16:15:05 -115.278719 0.9186 BFGS: 52 16:15:05 -115.300653 0.9353 BFGS: 53 16:15:05 -115.322911 0.9411 BFGS: 54 16:15:05 -115.345215 0.9501 BFGS: 55 16:15:05 -115.367798 0.9553 BFGS: 56 16:15:05 -115.390481 0.9616 BFGS: 57 16:15:05 -115.413349 0.9660 BFGS: 58 16:15:05 -115.436324 0.9704 BFGS: 59 16:15:05 -115.459426 0.9738 BFGS: 60 16:15:05 -115.482617 0.9768 BFGS: 61 16:15:05 -115.505898 0.9791 BFGS: 62 16:15:05 -115.529248 0.9808 BFGS: 63 16:15:05 -115.552660 0.9819 BFGS: 64 16:15:05 -115.576121 0.9825 BFGS: 65 16:15:05 -115.599624 0.9826 BFGS: 66 16:15:05 -115.623156 0.9822 BFGS: 67 16:15:05 -115.646711 0.9813 BFGS: 68 16:15:05 -115.670281 0.9800 BFGS: 69 16:15:05 -115.693857 0.9782 BFGS: 70 16:15:05 -115.717432 0.9760 BFGS: 71 16:15:05 -115.741000 0.9733 BFGS: 72 16:15:05 -115.764554 0.9703 BFGS: 73 16:15:05 -115.788089 0.9669 BFGS: 74 16:15:05 -115.811597 0.9714 BFGS: 75 16:15:05 -115.835075 0.9823 BFGS: 76 16:15:05 -115.858516 0.9929 BFGS: 77 16:15:05 -115.881917 1.0033 BFGS: 78 16:15:05 -115.905271 1.0135 BFGS: 79 16:15:05 -115.928576 1.0234 BFGS: 80 16:15:05 -115.951827 1.0330 BFGS: 81 16:15:05 -115.975022 1.0425 BFGS: 82 16:15:05 -115.998156 1.0518 BFGS: 83 16:15:05 -116.021228 1.0610 BFGS: 84 16:15:05 -116.044235 1.0699 BFGS: 85 16:15:05 -116.067178 1.0788 BFGS: 86 16:15:05 -116.090055 1.0875 BFGS: 87 16:15:05 -116.112868 1.0962 BFGS: 88 16:15:05 -116.135619 1.1048 BFGS: 89 16:15:05 -116.158316 1.1134 BFGS: 90 16:15:05 -116.180963 1.1221 BFGS: 91 16:15:05 -116.203591 1.1308 BFGS: 92 16:15:05 -116.226218 1.1396 BFGS: 93 16:15:05 -116.248877 1.1485 BFGS: 94 16:15:05 -116.271586 1.1573 BFGS: 95 16:15:05 -116.294385 1.1661 BFGS: 96 16:15:05 -116.317292 1.1747 BFGS: 97 16:15:05 -116.340364 1.1833 BFGS: 98 16:15:05 -116.363611 1.1916 BFGS: 99 16:15:05 -116.387124 1.1999 BFGS: 100 16:15:05 -116.410890 1.2075 BFGS: 101 16:15:06 -116.435075 1.2156 BFGS: 102 16:15:06 -116.459571 1.2218 BFGS: 103 16:15:06 -116.484858 1.2313 BFGS: 104 16:15:06 -116.510160 1.2422 BFGS: 105 16:15:06 -116.536094 1.2488 BFGS: 106 16:15:06 -116.562892 1.2546 BFGS: 107 16:15:06 -116.590683 1.2598 BFGS: 108 16:15:06 -116.619628 1.2642 BFGS: 109 16:15:06 -116.650002 1.2680 BFGS: 110 16:15:06 -116.682149 1.2708 BFGS: 111 16:15:06 -116.716614 1.2727 BFGS: 112 16:15:06 -116.754198 1.2733 BFGS: 113 16:15:06 -116.796234 1.2727 BFGS: 114 16:15:06 -116.844946 1.2700 BFGS: 115 16:15:06 -116.903984 1.2647 BFGS: 116 16:15:06 -116.976291 1.2554 BFGS: 117 16:15:06 -117.056016 1.2398 BFGS: 118 16:15:06 -117.128012 1.2158 BFGS: 119 16:15:06 -117.186504 1.1818 BFGS: 120 16:15:06 -117.234327 1.1364 BFGS: 121 16:15:06 -117.274752 1.0845 BFGS: 122 16:15:06 -117.309859 1.0266 BFGS: 123 16:15:06 -117.340991 0.9669 BFGS: 124 16:15:06 -117.369253 0.9048 BFGS: 125 16:15:06 -117.395406 0.8436 BFGS: 126 16:15:06 -117.420057 0.7823 BFGS: 127 16:15:06 -117.443536 0.7236 BFGS: 128 16:15:06 -117.466212 0.6663 BFGS: 129 16:15:06 -117.488221 0.6980 BFGS: 130 16:15:06 -117.509684 0.7395 BFGS: 131 16:15:06 -117.530677 0.7762 BFGS: 132 16:15:06 -117.551275 0.8045 BFGS: 133 16:15:06 -117.571531 0.8293 BFGS: 134 16:15:06 -117.591497 0.8480 BFGS: 135 16:15:06 -117.611215 0.8642 BFGS: 136 16:15:06 -117.630725 0.8763 BFGS: 137 16:15:06 -117.650063 0.8866 BFGS: 138 16:15:06 -117.669261 0.8942 BFGS: 139 16:15:06 -117.688345 0.9005 BFGS: 140 16:15:06 -117.707337 0.9049 BFGS: 141 16:15:06 -117.726253 0.9081 BFGS: 142 16:15:06 -117.745101 0.9097 BFGS: 143 16:15:06 -117.763885 0.9100 BFGS: 144 16:15:06 -117.782596 0.9085 BFGS: 145 16:15:06 -117.801222 0.9054 BFGS: 146 16:15:06 -117.819741 0.9003 BFGS: 147 16:15:06 -117.838127 0.8930 BFGS: 148 16:15:06 -117.856344 0.8834 BFGS: 149 16:15:06 -117.874355 0.8712 BFGS: 150 16:15:06 -117.892117 0.8564 BFGS: 151 16:15:06 -117.909585 0.8388 BFGS: 152 16:15:06 -117.926713 0.8185 BFGS: 153 16:15:06 -117.943455 0.7956 BFGS: 154 16:15:06 -117.959767 0.7700 BFGS: 155 16:15:06 -117.975613 0.7477 BFGS: 156 16:15:06 -117.991102 0.7262 BFGS: 157 16:15:06 -118.006254 0.7015 BFGS: 158 16:15:06 -118.021010 0.6744 BFGS: 159 16:15:06 -118.035317 0.6449 BFGS: 160 16:15:06 -118.049130 0.6133 BFGS: 161 16:15:06 -118.062408 0.5796 BFGS: 162 16:15:06 -118.075114 0.5440 BFGS: 163 16:15:06 -118.087216 0.5065 BFGS: 164 16:15:06 -118.098687 0.4672 BFGS: 165 16:15:06 -118.109504 0.4262 BFGS: 166 16:15:06 -118.119651 0.3901 BFGS: 167 16:15:06 -118.129116 0.4018 BFGS: 168 16:15:06 -118.137898 0.4127 BFGS: 169 16:15:06 -118.146003 0.4228 BFGS: 170 16:15:06 -118.153444 0.4320 BFGS: 171 16:15:06 -118.160248 0.4402 BFGS: 172 16:15:06 -118.166451 0.4475 BFGS: 173 16:15:06 -118.172102 0.4537 BFGS: 174 16:15:06 -118.177259 0.4588 BFGS: 175 16:15:06 -118.181994 0.4627 BFGS: 176 16:15:06 -118.186379 0.4655 BFGS: 177 16:15:06 -118.190463 0.4671 BFGS: 178 16:15:06 -118.194310 0.4676 BFGS: 179 16:15:06 -118.198005 0.4670 BFGS: 180 16:15:06 -118.201660 0.4653 BFGS: 181 16:15:06 -118.205374 0.4629 BFGS: 182 16:15:06 -118.209214 0.4600 BFGS: 183 16:15:06 -118.213194 0.4571 BFGS: 184 16:15:06 -118.217263 0.4543 BFGS: 185 16:15:06 -118.222027 0.4512 BFGS: 186 16:15:06 -118.228368 0.4476 BFGS: 187 16:15:06 -118.236630 0.4420 BFGS: 188 16:15:06 -118.245409 0.4347 BFGS: 189 16:15:06 -118.252725 0.4241 BFGS: 190 16:15:06 -118.259410 0.4081 BFGS: 191 16:15:06 -118.266336 0.3875 BFGS: 192 16:15:06 -118.273546 0.3640 BFGS: 193 16:15:06 -118.280908 0.3386 BFGS: 194 16:15:06 -118.288323 0.3762 BFGS: 195 16:15:06 -118.295739 0.4121 BFGS: 196 16:15:06 -118.303127 0.4417 BFGS: 197 16:15:06 -118.310464 0.4646 BFGS: 198 16:15:06 -118.317725 0.4804 BFGS: 199 16:15:06 -118.324883 0.4893 BFGS: 200 16:15:06 -118.331904 0.4913 BFGS: 201 16:15:06 -118.338751 0.4865 BFGS: 202 16:15:06 -118.345382 0.4752 BFGS: 203 16:15:06 -118.351754 0.4575 BFGS: 204 16:15:06 -118.357818 0.4338 BFGS: 205 16:15:06 -118.363531 0.4041 BFGS: 206 16:15:06 -118.368841 0.3686 BFGS: 207 16:15:06 -118.373705 0.3276 BFGS: 208 16:15:06 -118.378077 0.2811 BFGS: 209 16:15:06 -118.381919 0.2328 BFGS: 210 16:15:06 -118.385191 0.1755 BFGS: 211 16:15:06 -118.387875 0.1320 BFGS: 212 16:15:06 -118.389950 0.1504 BFGS: 213 16:15:06 -118.391444 0.1674 BFGS: 214 16:15:06 -118.392462 0.1735 BFGS: 215 16:15:06 -118.393527 0.1816 BFGS: 216 16:15:06 -118.396759 0.2574 BFGS: 217 16:15:06 -118.400858 0.2955 BFGS: 218 16:15:06 -118.403760 0.2854 BFGS: 219 16:15:06 -118.406071 0.2436 BFGS: 220 16:15:06 -118.407928 0.1619 BFGS: 221 16:15:06 -118.408958 0.1207 BFGS: 222 16:15:06 -118.410141 0.1006 BFGS: 223 16:15:06 -118.410699 0.0702 BFGS: 224 16:15:06 -118.411080 0.0627 BFGS: 225 16:15:06 -118.411559 0.0549 BFGS: 226 16:15:06 -118.412333 0.0595 BFGS: 227 16:15:06 -118.412896 0.0594 BFGS: 228 16:15:06 -118.413363 0.0498 BFGS: 229 16:15:06 -118.413718 0.0370 BFGS: 230 16:15:06 -118.413932 0.0181 BFGS: 231 16:15:06 -118.413980 0.0168 BFGS: 232 16:15:06 -118.413986 0.0163 BFGS: 233 16:15:06 -118.414003 0.0122 BFGS: 234 16:15:06 -118.414014 0.0096 BFGS: 235 16:15:06 -118.414026 0.0069 BFGS: 236 16:15:06 -118.414029 0.0029 BFGS: 237 16:15:06 -118.414029 0.0011 BFGS: 238 16:15:06 -118.414029 0.0005 BFGS: 239 16:15:06 -118.414029 0.0001 BFGS: 240 16:15:06 -118.414029 0.0000 BFGS: 241 16:15:06 -118.414029 0.0000 BFGS: 242 16:15:06 -118.414029 0.0000 BFGS: 243 16:15:06 -118.414029 0.0000 BFGS: 244 16:15:06 -118.414029 0.0000 BFGS: 245 16:15:06 -118.414029 0.0000 BFGS: 246 16:15:06 -118.414029 0.0000 BFGS: 247 16:15:06 -118.414029 0.0000 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.