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 16:14:35 -108.770489 8.2047 BFGS: 1 16:14:35 -111.106127 3.5095 BFGS: 2 16:14:35 -111.966010 1.0882 BFGS: 3 16:14:35 -112.205891 1.1966 BFGS: 4 16:14:35 -112.426625 1.3797 BFGS: 5 16:14:35 -112.679315 1.5540 BFGS: 6 16:14:35 -112.926198 1.6854 BFGS: 7 16:14:35 -113.139762 1.9190 BFGS: 8 16:14:35 -113.299549 2.1483 BFGS: 9 16:14:35 -113.380630 3.0376 BFGS: 10 16:14:35 -113.648583 1.4925 BFGS: 11 16:14:35 -113.783210 1.4128 BFGS: 12 16:14:35 -113.888158 1.3453 BFGS: 13 16:14:35 -113.976302 1.2820 BFGS: 14 16:14:35 -114.056010 1.2195 BFGS: 15 16:14:35 -114.128982 1.1599 BFGS: 16 16:14:35 -114.197649 1.1009 BFGS: 17 16:14:35 -114.261988 1.0454 BFGS: 18 16:14:35 -114.323147 0.9916 BFGS: 19 16:14:35 -114.380736 0.9418 BFGS: 20 16:14:35 -114.435352 0.8948 BFGS: 21 16:14:35 -114.486657 0.8525 BFGS: 22 16:14:35 -114.534979 0.8142 BFGS: 23 16:14:35 -114.580151 0.7813 BFGS: 24 16:14:35 -114.622404 0.7533 BFGS: 25 16:14:35 -114.661738 0.7310 BFGS: 26 16:14:35 -114.698377 0.7138 BFGS: 27 16:14:35 -114.732446 0.7021 BFGS: 28 16:14:35 -114.764188 0.6952 BFGS: 29 16:14:35 -114.793805 0.6927 BFGS: 30 16:14:35 -114.821554 0.6940 BFGS: 31 16:14:35 -114.847672 0.6986 BFGS: 32 16:14:35 -114.872412 0.7057 BFGS: 33 16:14:35 -114.896008 0.7149 BFGS: 34 16:14:35 -114.918687 0.7255 BFGS: 35 16:14:35 -114.940654 0.7372 BFGS: 36 16:14:35 -114.962091 0.7496 BFGS: 37 16:14:35 -114.983155 0.7624 BFGS: 38 16:14:35 -115.003979 0.7754 BFGS: 39 16:14:35 -115.024669 0.7885 BFGS: 40 16:14:36 -115.045309 0.8014 BFGS: 41 16:14:36 -115.065965 0.8142 BFGS: 42 16:14:36 -115.086683 0.8266 BFGS: 43 16:14:36 -115.107496 0.8386 BFGS: 44 16:14:36 -115.128428 0.8503 BFGS: 45 16:14:36 -115.149492 0.8614 BFGS: 46 16:14:36 -115.170694 0.8720 BFGS: 47 16:14:36 -115.192036 0.8821 BFGS: 48 16:14:36 -115.213515 0.8916 BFGS: 49 16:14:36 -115.235128 0.9005 BFGS: 50 16:14:36 -115.256866 0.9089 BFGS: 51 16:14:36 -115.278719 0.9186 BFGS: 52 16:14:36 -115.300654 0.9353 BFGS: 53 16:14:36 -115.322912 0.9411 BFGS: 54 16:14:36 -115.345216 0.9501 BFGS: 55 16:14:36 -115.367798 0.9553 BFGS: 56 16:14:36 -115.390482 0.9616 BFGS: 57 16:14:36 -115.413350 0.9660 BFGS: 58 16:14:36 -115.436325 0.9704 BFGS: 59 16:14:36 -115.459426 0.9738 BFGS: 60 16:14:36 -115.482617 0.9768 BFGS: 61 16:14:36 -115.505899 0.9791 BFGS: 62 16:14:36 -115.529248 0.9808 BFGS: 63 16:14:36 -115.552661 0.9819 BFGS: 64 16:14:36 -115.576122 0.9825 BFGS: 65 16:14:36 -115.599625 0.9826 BFGS: 66 16:14:36 -115.623157 0.9822 BFGS: 67 16:14:36 -115.646712 0.9813 BFGS: 68 16:14:36 -115.670281 0.9800 BFGS: 69 16:14:36 -115.693858 0.9782 BFGS: 70 16:14:36 -115.717433 0.9760 BFGS: 71 16:14:36 -115.741001 0.9733 BFGS: 72 16:14:36 -115.764555 0.9703 BFGS: 73 16:14:36 -115.788090 0.9669 BFGS: 74 16:14:36 -115.811598 0.9714 BFGS: 75 16:14:36 -115.835076 0.9823 BFGS: 76 16:14:36 -115.858517 0.9929 BFGS: 77 16:14:36 -115.881918 1.0033 BFGS: 78 16:14:36 -115.905272 1.0135 BFGS: 79 16:14:36 -115.928577 1.0234 BFGS: 80 16:14:36 -115.951828 1.0330 BFGS: 81 16:14:36 -115.975023 1.0425 BFGS: 82 16:14:36 -115.998157 1.0518 BFGS: 83 16:14:36 -116.021229 1.0610 BFGS: 84 16:14:36 -116.044236 1.0699 BFGS: 85 16:14:36 -116.067179 1.0788 BFGS: 86 16:14:36 -116.090056 1.0875 BFGS: 87 16:14:36 -116.112870 1.0962 BFGS: 88 16:14:36 -116.135620 1.1048 BFGS: 89 16:14:36 -116.158317 1.1134 BFGS: 90 16:14:36 -116.180964 1.1221 BFGS: 91 16:14:36 -116.203592 1.1308 BFGS: 92 16:14:36 -116.226219 1.1396 BFGS: 93 16:14:36 -116.248878 1.1485 BFGS: 94 16:14:36 -116.271587 1.1573 BFGS: 95 16:14:37 -116.294386 1.1661 BFGS: 96 16:14:37 -116.317293 1.1747 BFGS: 97 16:14:37 -116.340365 1.1833 BFGS: 98 16:14:37 -116.363611 1.1916 BFGS: 99 16:14:37 -116.387126 1.1999 BFGS: 100 16:14:37 -116.410890 1.2075 BFGS: 101 16:14:37 -116.435081 1.2156 BFGS: 102 16:14:37 -116.459564 1.2217 BFGS: 103 16:14:37 -116.484908 1.2330 BFGS: 104 16:14:37 -116.510278 1.2422 BFGS: 105 16:14:37 -116.536636 1.2481 BFGS: 106 16:14:37 -116.563802 1.2534 BFGS: 107 16:14:37 -116.591948 1.2580 BFGS: 108 16:14:37 -116.621314 1.2620 BFGS: 109 16:14:37 -116.652174 1.2651 BFGS: 110 16:14:37 -116.684962 1.2674 BFGS: 111 16:14:37 -116.720284 1.2685 BFGS: 112 16:14:37 -116.759134 1.2685 BFGS: 113 16:14:37 -116.803143 1.2667 BFGS: 114 16:14:37 -116.855180 1.2628 BFGS: 115 16:14:37 -116.919678 1.2554 BFGS: 116 16:14:37 -116.997872 1.2435 BFGS: 117 16:14:37 -117.078438 1.2235 BFGS: 118 16:14:37 -117.146789 1.1952 BFGS: 119 16:14:37 -117.201225 1.1543 BFGS: 120 16:14:37 -117.245932 1.1046 BFGS: 121 16:14:37 -117.283921 1.0475 BFGS: 122 16:14:37 -117.317004 0.9873 BFGS: 123 16:14:37 -117.346602 0.9242 BFGS: 124 16:14:37 -117.373673 0.8615 BFGS: 125 16:14:37 -117.398994 0.7985 BFGS: 126 16:14:37 -117.422982 0.7381 BFGS: 127 16:14:37 -117.446049 0.6789 BFGS: 128 16:14:37 -117.468384 0.6718 BFGS: 129 16:14:37 -117.490141 0.7161 BFGS: 130 16:14:37 -117.511396 0.7544 BFGS: 131 16:14:37 -117.532239 0.7842 BFGS: 132 16:14:37 -117.552715 0.8095 BFGS: 133 16:14:37 -117.572886 0.8286 BFGS: 134 16:14:37 -117.592786 0.8447 BFGS: 135 16:14:37 -117.612461 0.8565 BFGS: 136 16:14:37 -117.631944 0.8663 BFGS: 137 16:14:37 -117.651271 0.8732 BFGS: 138 16:14:37 -117.670470 0.8790 BFGS: 139 16:14:37 -117.689570 0.8828 BFGS: 140 16:14:37 -117.708591 0.8856 BFGS: 141 16:14:37 -117.727549 0.8870 BFGS: 142 16:14:37 -117.746452 0.8874 BFGS: 143 16:14:37 -117.765300 0.8864 BFGS: 144 16:14:37 -117.784086 0.8840 BFGS: 145 16:14:37 -117.802793 0.8799 BFGS: 146 16:14:37 -117.821398 0.8740 BFGS: 147 16:14:37 -117.839869 0.8659 BFGS: 148 16:14:37 -117.858169 0.8556 BFGS: 149 16:14:37 -117.876255 0.8427 BFGS: 150 16:14:38 -117.894080 0.8272 BFGS: 151 16:14:38 -117.911597 0.8090 BFGS: 152 16:14:38 -117.928756 0.7897 BFGS: 153 16:14:38 -117.945568 0.7746 BFGS: 154 16:14:38 -117.962144 0.7562 BFGS: 155 16:14:38 -117.978420 0.7346 BFGS: 156 16:14:38 -117.994336 0.7106 BFGS: 157 16:14:38 -118.009836 0.6838 BFGS: 158 16:14:38 -118.024873 0.6549 BFGS: 159 16:14:38 -118.039398 0.6235 BFGS: 160 16:14:38 -118.053369 0.5901 BFGS: 161 16:14:38 -118.066747 0.5544 BFGS: 162 16:14:38 -118.079496 0.5169 BFGS: 163 16:14:38 -118.091586 0.4773 BFGS: 164 16:14:38 -118.102993 0.4359 BFGS: 165 16:14:38 -118.113697 0.3927 BFGS: 166 16:14:38 -118.123688 0.4038 BFGS: 167 16:14:38 -118.132963 0.4150 BFGS: 168 16:14:38 -118.141526 0.4253 BFGS: 169 16:14:38 -118.149394 0.4349 BFGS: 170 16:14:38 -118.156591 0.4436 BFGS: 171 16:14:38 -118.163154 0.4514 BFGS: 172 16:14:38 -118.169133 0.4582 BFGS: 173 16:14:38 -118.174575 0.4642 BFGS: 174 16:14:38 -118.179524 0.4693 BFGS: 175 16:14:38 -118.184049 0.4737 BFGS: 176 16:14:38 -118.188268 0.4773 BFGS: 177 16:14:38 -118.192340 0.4803 BFGS: 178 16:14:38 -118.196419 0.4829 BFGS: 179 16:14:38 -118.200606 0.4854 BFGS: 180 16:14:38 -118.204915 0.4880 BFGS: 181 16:14:38 -118.208875 0.4906 BFGS: 182 16:14:38 -118.219106 0.4848 BFGS: 183 16:14:38 -118.230264 0.4764 BFGS: 184 16:14:38 -118.236603 0.4720 BFGS: 185 16:14:38 -118.242948 0.4715 BFGS: 186 16:14:38 -118.250878 0.4860 BFGS: 187 16:14:38 -118.259037 0.4743 BFGS: 188 16:14:38 -118.268341 0.4340 BFGS: 189 16:14:38 -118.276701 0.4062 BFGS: 190 16:14:38 -118.285549 0.4380 BFGS: 191 16:14:38 -118.292314 0.5019 BFGS: 192 16:14:38 -118.299146 0.5110 BFGS: 193 16:14:38 -118.304582 0.5393 BFGS: 194 16:14:38 -118.309916 0.5338 BFGS: 195 16:14:38 -118.314782 0.5310 BFGS: 196 16:14:38 -118.319519 0.5164 BFGS: 197 16:14:38 -118.324066 0.5299 BFGS: 198 16:14:38 -118.328515 0.5399 BFGS: 199 16:14:38 -118.332867 0.5439 BFGS: 200 16:14:38 -118.337153 0.5418 BFGS: 201 16:14:38 -118.341377 0.5342 BFGS: 202 16:14:38 -118.345542 0.5209 BFGS: 203 16:14:38 -118.349640 0.5024 BFGS: 204 16:14:38 -118.353659 0.4788 BFGS: 205 16:14:39 -118.357579 0.4508 BFGS: 206 16:14:39 -118.361379 0.4189 BFGS: 207 16:14:39 -118.365033 0.3839 BFGS: 208 16:14:39 -118.368516 0.3467 BFGS: 209 16:14:39 -118.371802 0.3084 BFGS: 210 16:14:39 -118.374869 0.2703 BFGS: 211 16:14:39 -118.377694 0.2472 BFGS: 212 16:14:39 -118.380264 0.2470 BFGS: 213 16:14:39 -118.382567 0.2459 BFGS: 214 16:14:39 -118.384605 0.2436 BFGS: 215 16:14:39 -118.386390 0.2400 BFGS: 216 16:14:39 -118.387962 0.2344 BFGS: 217 16:14:39 -118.389417 0.2256 BFGS: 218 16:14:39 -118.390985 0.2412 BFGS: 219 16:14:39 -118.393116 0.2703 BFGS: 220 16:14:39 -118.396675 0.2787 BFGS: 221 16:14:39 -118.399659 0.2606 BFGS: 222 16:14:39 -118.402127 0.2362 BFGS: 223 16:14:39 -118.404265 0.2104 BFGS: 224 16:14:39 -118.406135 0.1843 BFGS: 225 16:14:39 -118.407763 0.1583 BFGS: 226 16:14:39 -118.409162 0.1324 BFGS: 227 16:14:39 -118.410339 0.1067 BFGS: 228 16:14:39 -118.411297 0.0813 BFGS: 229 16:14:39 -118.412040 0.0564 BFGS: 230 16:14:39 -118.412571 0.0505 BFGS: 231 16:14:39 -118.412896 0.0462 BFGS: 232 16:14:39 -118.413030 0.0431 BFGS: 233 16:14:39 -118.413064 0.0428 BFGS: 234 16:14:39 -118.413264 0.0354 BFGS: 235 16:14:39 -118.413369 0.0470 BFGS: 236 16:14:39 -118.413531 0.0510 BFGS: 237 16:14:39 -118.413691 0.0420 BFGS: 238 16:14:39 -118.413881 0.0395 BFGS: 239 16:14:39 -118.413992 0.0268 BFGS: 240 16:14:39 -118.414024 0.0128 BFGS: 241 16:14:39 -118.414028 0.0050 BFGS: 242 16:14:39 -118.414029 0.0016 BFGS: 243 16:14:39 -118.414029 0.0006 BFGS: 244 16:14:39 -118.414029 0.0001 BFGS: 245 16:14:39 -118.414029 0.0001 BFGS: 246 16:14:39 -118.414029 0.0000 BFGS: 247 16:14:39 -118.414029 0.0000 BFGS: 248 16:14:39 -118.414029 0.0000 BFGS: 249 16:14:39 -118.414029 0.0000 BFGS: 250 16:14:39 -118.414029 0.0000 BFGS: 251 16:14:39 -118.414029 0.0000 BFGS: 252 16:14:39 -118.414029 0.0000 BFGS: 253 16:14:39 -118.414029 0.0000 BFGS: 254 16:14:39 -118.414029 0.0000 Minimization converged after 254 steps. Maximum force component: 4.250241293284256e-09 eV/Angstrom Maximum stress component: 2.115004138809898e-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 2.84446458e-33 1.66984943e-01] [6.34619633e-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] [6.34619634e-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 5.00233426e-34 8.30150573e-02] [7.49365380e-01 5.00000000e-01 9.16984943e-01] [2.50634620e-01 5.00000000e-01 8.30150573e-02] [7.49365380e-01 0.00000000e+00 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([[14.811777352936542, -2.442990783051922e-18, -0.11681868735069297], [1.4249560471831923e-18, 2.454414828763379, -1.710325136518174e-18], [0.513209100318809, -2.486095838357454e-18, 4.22364138986777]]) forces = [[ 2.09105814e-09 -9.51614355e-28 1.05163028e-09] [-2.09105814e-09 9.51614355e-28 -1.05163028e-09] [ 2.09105814e-09 -9.51614355e-28 1.05163028e-09] [-2.09105814e-09 9.51614355e-28 -1.05163028e-09] [-2.10804772e-09 -1.55144122e-27 3.36000104e-09] [ 2.10804772e-09 1.55144122e-27 -3.36000104e-09] [-2.10804772e-09 -1.55144122e-27 3.36000104e-09] [ 2.10804772e-09 1.55144122e-27 -3.36000104e-09] [ 3.28465599e-09 3.22322055e-28 -1.54752046e-09] [-3.28465599e-09 -3.22080031e-28 1.54752046e-09] [ 3.28465599e-09 3.22564079e-28 -1.54752046e-09] [-3.28465599e-09 -3.22322055e-28 1.54752046e-09] [ 4.25024129e-09 -7.26162849e-28 1.09181218e-11] [-4.25024129e-09 7.26259280e-28 -1.09181218e-11] [ 4.25024129e-09 -7.26259280e-28 1.09181218e-11] [-4.25024129e-09 7.26194992e-28 -1.09181218e-11]] stress = [-2.78408697e-11 2.11500414e-10 1.80064463e-10 7.02964962e-27 -9.27441509e-11 2.06114274e-26] energy per atom = -7.400876835481049 =============================================== 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.