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_KimJungLee_2009_FeTiC__MO_110119204723_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 -111.966010 1.0882 BFGS: 3 16:15:05 -112.205891 1.1966 BFGS: 4 16:15:05 -112.426625 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 -113.299549 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 -114.793805 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 -114.896008 0.7149 BFGS: 34 16:15:05 -114.918687 0.7255 BFGS: 35 16:15:05 -114.940654 0.7372 BFGS: 36 16:15:05 -114.962091 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 -115.024669 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 -115.086683 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 -115.149492 0.8614 BFGS: 46 16:15:05 -115.170694 0.8720 BFGS: 47 16:15:05 -115.192036 0.8821 BFGS: 48 16:15:05 -115.213515 0.8916 BFGS: 49 16:15:05 -115.235128 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 -115.300654 0.9353 BFGS: 53 16:15:05 -115.322912 0.9411 BFGS: 54 16:15:05 -115.345216 0.9501 BFGS: 55 16:15:05 -115.367798 0.9553 BFGS: 56 16:15:05 -115.390482 0.9616 BFGS: 57 16:15:05 -115.413350 0.9660 BFGS: 58 16:15:05 -115.436325 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 -115.505899 0.9791 BFGS: 62 16:15:05 -115.529248 0.9808 BFGS: 63 16:15:05 -115.552661 0.9819 BFGS: 64 16:15:06 -115.576122 0.9825 BFGS: 65 16:15:06 -115.599625 0.9826 BFGS: 66 16:15:06 -115.623157 0.9822 BFGS: 67 16:15:06 -115.646712 0.9813 BFGS: 68 16:15:06 -115.670281 0.9800 BFGS: 69 16:15:06 -115.693858 0.9782 BFGS: 70 16:15:06 -115.717433 0.9760 BFGS: 71 16:15:06 -115.741001 0.9733 BFGS: 72 16:15:06 -115.764555 0.9703 BFGS: 73 16:15:06 -115.788090 0.9669 BFGS: 74 16:15:06 -115.811598 0.9714 BFGS: 75 16:15:06 -115.835076 0.9823 BFGS: 76 16:15:06 -115.858517 0.9929 BFGS: 77 16:15:06 -115.881918 1.0033 BFGS: 78 16:15:06 -115.905272 1.0135 BFGS: 79 16:15:06 -115.928577 1.0234 BFGS: 80 16:15:06 -115.951828 1.0330 BFGS: 81 16:15:06 -115.975023 1.0425 BFGS: 82 16:15:06 -115.998157 1.0518 BFGS: 83 16:15:06 -116.021229 1.0610 BFGS: 84 16:15:06 -116.044236 1.0699 BFGS: 85 16:15:06 -116.067179 1.0788 BFGS: 86 16:15:06 -116.090056 1.0875 BFGS: 87 16:15:06 -116.112870 1.0962 BFGS: 88 16:15:06 -116.135620 1.1048 BFGS: 89 16:15:06 -116.158317 1.1134 BFGS: 90 16:15:06 -116.180964 1.1221 BFGS: 91 16:15:06 -116.203592 1.1308 BFGS: 92 16:15:06 -116.226219 1.1396 BFGS: 93 16:15:06 -116.248878 1.1485 BFGS: 94 16:15:06 -116.271587 1.1573 BFGS: 95 16:15:06 -116.294386 1.1661 BFGS: 96 16:15:06 -116.317293 1.1747 BFGS: 97 16:15:06 -116.340365 1.1833 BFGS: 98 16:15:06 -116.363611 1.1916 BFGS: 99 16:15:06 -116.387126 1.1999 BFGS: 100 16:15:06 -116.410890 1.2075 BFGS: 101 16:15:06 -116.435081 1.2156 BFGS: 102 16:15:06 -116.459564 1.2217 BFGS: 103 16:15:06 -116.484908 1.2330 BFGS: 104 16:15:06 -116.510278 1.2422 BFGS: 105 16:15:06 -116.536636 1.2481 BFGS: 106 16:15:06 -116.563802 1.2534 BFGS: 107 16:15:06 -116.591948 1.2580 BFGS: 108 16:15:06 -116.621314 1.2620 BFGS: 109 16:15:06 -116.652174 1.2651 BFGS: 110 16:15:06 -116.684963 1.2674 BFGS: 111 16:15:06 -116.720285 1.2685 BFGS: 112 16:15:06 -116.759134 1.2685 BFGS: 113 16:15:06 -116.803144 1.2667 BFGS: 114 16:15:06 -116.855181 1.2628 BFGS: 115 16:15:06 -116.919679 1.2554 BFGS: 116 16:15:06 -116.997874 1.2435 BFGS: 117 16:15:06 -117.078439 1.2235 BFGS: 118 16:15:06 -117.146791 1.1952 BFGS: 119 16:15:06 -117.201226 1.1543 BFGS: 120 16:15:06 -117.245933 1.1046 BFGS: 121 16:15:06 -117.283922 1.0475 BFGS: 122 16:15:06 -117.317005 0.9873 BFGS: 123 16:15:06 -117.346603 0.9242 BFGS: 124 16:15:06 -117.373673 0.8615 BFGS: 125 16:15:06 -117.398995 0.7985 BFGS: 126 16:15:06 -117.422983 0.7380 BFGS: 127 16:15:06 -117.446049 0.6789 BFGS: 128 16:15:06 -117.468385 0.6718 BFGS: 129 16:15:06 -117.490142 0.7161 BFGS: 130 16:15:06 -117.511397 0.7544 BFGS: 131 16:15:06 -117.532239 0.7842 BFGS: 132 16:15:06 -117.552716 0.8095 BFGS: 133 16:15:06 -117.572886 0.8286 BFGS: 134 16:15:06 -117.592786 0.8447 BFGS: 135 16:15:06 -117.612462 0.8565 BFGS: 136 16:15:06 -117.631944 0.8663 BFGS: 137 16:15:06 -117.651271 0.8732 BFGS: 138 16:15:06 -117.670470 0.8790 BFGS: 139 16:15:06 -117.689570 0.8828 BFGS: 140 16:15:06 -117.708591 0.8856 BFGS: 141 16:15:06 -117.727549 0.8870 BFGS: 142 16:15:06 -117.746452 0.8874 BFGS: 143 16:15:06 -117.765300 0.8864 BFGS: 144 16:15:06 -117.784086 0.8840 BFGS: 145 16:15:06 -117.802793 0.8799 BFGS: 146 16:15:06 -117.821398 0.8740 BFGS: 147 16:15:06 -117.839869 0.8659 BFGS: 148 16:15:06 -117.858169 0.8556 BFGS: 149 16:15:06 -117.876255 0.8427 BFGS: 150 16:15:06 -117.894081 0.8272 BFGS: 151 16:15:06 -117.911597 0.8090 BFGS: 152 16:15:06 -117.928756 0.7897 BFGS: 153 16:15:06 -117.945568 0.7746 BFGS: 154 16:15:06 -117.962145 0.7562 BFGS: 155 16:15:06 -117.978420 0.7345 BFGS: 156 16:15:06 -117.994336 0.7106 BFGS: 157 16:15:06 -118.009837 0.6838 BFGS: 158 16:15:06 -118.024873 0.6549 BFGS: 159 16:15:06 -118.039398 0.6235 BFGS: 160 16:15:06 -118.053369 0.5901 BFGS: 161 16:15:06 -118.066747 0.5544 BFGS: 162 16:15:06 -118.079496 0.5169 BFGS: 163 16:15:06 -118.091586 0.4773 BFGS: 164 16:15:06 -118.102993 0.4359 BFGS: 165 16:15:06 -118.113697 0.3927 BFGS: 166 16:15:06 -118.123688 0.4038 BFGS: 167 16:15:06 -118.132963 0.4150 BFGS: 168 16:15:06 -118.141526 0.4253 BFGS: 169 16:15:06 -118.149394 0.4349 BFGS: 170 16:15:06 -118.156591 0.4436 BFGS: 171 16:15:06 -118.163154 0.4514 BFGS: 172 16:15:06 -118.169133 0.4582 BFGS: 173 16:15:06 -118.174575 0.4642 BFGS: 174 16:15:06 -118.179524 0.4693 BFGS: 175 16:15:06 -118.184050 0.4737 BFGS: 176 16:15:06 -118.188269 0.4773 BFGS: 177 16:15:06 -118.192341 0.4803 BFGS: 178 16:15:06 -118.196419 0.4829 BFGS: 179 16:15:06 -118.200607 0.4854 BFGS: 180 16:15:06 -118.204915 0.4880 BFGS: 181 16:15:06 -118.208875 0.4906 BFGS: 182 16:15:06 -118.219156 0.4847 BFGS: 183 16:15:06 -118.230293 0.4765 BFGS: 184 16:15:06 -118.235852 0.4716 BFGS: 185 16:15:06 -118.241782 0.5221 BFGS: 186 16:15:06 -118.250588 0.5450 BFGS: 187 16:15:06 -118.259918 0.5252 BFGS: 188 16:15:06 -118.270692 0.4667 BFGS: 189 16:15:06 -118.279512 0.4250 BFGS: 190 16:15:06 -118.287765 0.4698 BFGS: 191 16:15:06 -118.293604 0.5168 BFGS: 192 16:15:06 -118.299525 0.5099 BFGS: 193 16:15:06 -118.304753 0.5149 BFGS: 194 16:15:06 -118.309919 0.5011 BFGS: 195 16:15:06 -118.314816 0.4895 BFGS: 196 16:15:06 -118.319562 0.4876 BFGS: 197 16:15:06 -118.324148 0.4929 BFGS: 198 16:15:06 -118.328612 0.4925 BFGS: 199 16:15:06 -118.332968 0.4875 BFGS: 200 16:15:06 -118.337230 0.4782 BFGS: 201 16:15:06 -118.341402 0.4648 BFGS: 202 16:15:06 -118.345485 0.4477 BFGS: 203 16:15:06 -118.349476 0.4271 BFGS: 204 16:15:06 -118.353366 0.4033 BFGS: 205 16:15:06 -118.357143 0.3769 BFGS: 206 16:15:06 -118.360794 0.3481 BFGS: 207 16:15:06 -118.364303 0.3176 BFGS: 208 16:15:06 -118.367654 0.2858 BFGS: 209 16:15:06 -118.370833 0.2533 BFGS: 210 16:15:06 -118.373823 0.2357 BFGS: 211 16:15:06 -118.376613 0.2344 BFGS: 212 16:15:06 -118.379193 0.2324 BFGS: 213 16:15:06 -118.381556 0.2297 BFGS: 214 16:15:06 -118.383703 0.2260 BFGS: 215 16:15:06 -118.385642 0.2212 BFGS: 216 16:15:06 -118.387396 0.2148 BFGS: 217 16:15:06 -118.389017 0.2059 BFGS: 218 16:15:06 -118.390620 0.1928 BFGS: 219 16:15:06 -118.392516 0.2156 BFGS: 220 16:15:06 -118.394850 0.2441 BFGS: 221 16:15:06 -118.397901 0.2498 BFGS: 222 16:15:06 -118.400302 0.2373 BFGS: 223 16:15:06 -118.402397 0.2172 BFGS: 224 16:15:06 -118.404263 0.1933 BFGS: 225 16:15:06 -118.405918 0.1677 BFGS: 226 16:15:06 -118.407364 0.1416 BFGS: 227 16:15:06 -118.408603 0.1158 BFGS: 228 16:15:06 -118.409636 0.0910 BFGS: 229 16:15:06 -118.410467 0.0815 BFGS: 230 16:15:06 -118.411101 0.0785 BFGS: 231 16:15:06 -118.411545 0.0747 BFGS: 232 16:15:06 -118.411816 0.0698 BFGS: 233 16:15:06 -118.411949 0.0639 BFGS: 234 16:15:06 -118.412058 0.0588 BFGS: 235 16:15:06 -118.412469 0.0556 BFGS: 236 16:15:06 -118.412974 0.0585 BFGS: 237 16:15:06 -118.413494 0.0608 BFGS: 238 16:15:06 -118.413732 0.0424 BFGS: 239 16:15:06 -118.413828 0.0256 BFGS: 240 16:15:06 -118.413891 0.0237 BFGS: 241 16:15:06 -118.413943 0.0155 BFGS: 242 16:15:06 -118.413970 0.0141 BFGS: 243 16:15:06 -118.413984 0.0135 BFGS: 244 16:15:06 -118.413997 0.0114 BFGS: 245 16:15:06 -118.414013 0.0126 BFGS: 246 16:15:07 -118.414025 0.0092 BFGS: 247 16:15:07 -118.414029 0.0041 BFGS: 248 16:15:07 -118.414029 0.0012 BFGS: 249 16:15:07 -118.414029 0.0004 BFGS: 250 16:15:07 -118.414029 0.0001 BFGS: 251 16:15:07 -118.414029 0.0000 BFGS: 252 16:15:07 -118.414029 0.0000 BFGS: 253 16:15:07 -118.414029 0.0000 BFGS: 254 16:15:07 -118.414029 0.0000 BFGS: 255 16:15:07 -118.414029 0.0000 BFGS: 256 16:15:07 -118.414029 0.0000 BFGS: 257 16:15:07 -118.414029 0.0000 BFGS: 258 16:15:07 -118.414029 0.0000 Minimization converged after 258 steps. Maximum force component: 6.683442790519912e-09 eV/Angstrom Maximum stress component: 1.5375181606998915e-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 1.56935977e-34 1.66984943e-01] [6.34619626e-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] [6.34619629e-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 0.00000000e+00 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 1.72629575e-33 5.83015057e-01] [2.49365380e-01 5.00000000e-01 4.16984943e-01] [7.50634620e-01 5.00000000e-01 5.83015057e-01]] cellpar = Cell([[14.811648371608658, 1.6289740589947134e-19, -0.13216464607809109], [-1.7651115959336706e-18, 2.4544148286566663, 2.4711818583959457e-18], [0.5175848078458691, 3.544042069195834e-18, 4.223107402816882]]) forces = [[-1.58655622e-09 -5.62293292e-27 -6.68344279e-09] [ 1.58655622e-09 5.62293292e-27 6.68344279e-09] [-1.58655622e-09 -5.62293292e-27 -6.68344279e-09] [ 1.58655622e-09 5.62293292e-27 6.68344279e-09] [-6.20841863e-10 1.65922385e-27 1.99618823e-09] [ 6.20841863e-10 -1.65922385e-27 -1.99618823e-09] [-6.20841863e-10 1.65922385e-27 1.99618823e-09] [ 6.20841863e-10 -1.65922385e-27 -1.99618823e-09] [-3.68104339e-09 9.32098431e-28 1.19433799e-09] [ 3.68104339e-09 -9.32098431e-28 -1.19433799e-09] [-3.68104339e-09 9.31614383e-28 1.19433799e-09] [ 3.68104339e-09 -9.31614383e-28 -1.19433799e-09] [-9.65080348e-10 2.35770238e-27 2.83834637e-09] [ 9.65080348e-10 -2.35770238e-27 -2.83834637e-09] [-9.65080348e-10 2.35770238e-27 2.83834637e-09] [ 9.65080348e-10 -2.35770238e-27 -2.83834637e-09]] stress = [-7.94268817e-12 -7.00023516e-11 -1.53751816e-10 6.90151152e-31 4.71444314e-13 -4.33260496e-30] energy per atom = -7.400876835481054 =============================================== 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.