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_001 ==== 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 09:37:48 -108.770489 8.204663 BFGS: 1 09:37:48 -111.106127 3.509490 BFGS: 2 09:37:48 -111.966010 1.088154 BFGS: 3 09:37:48 -112.205891 1.196645 BFGS: 4 09:37:48 -112.426625 1.379668 BFGS: 5 09:37:48 -112.679315 1.554016 BFGS: 6 09:37:48 -112.926198 1.685377 BFGS: 7 09:37:48 -113.139762 1.918971 BFGS: 8 09:37:48 -113.299549 2.148262 BFGS: 9 09:37:48 -113.380630 3.037612 BFGS: 10 09:37:48 -113.648583 1.492501 BFGS: 11 09:37:48 -113.783210 1.412787 BFGS: 12 09:37:48 -113.888158 1.345287 BFGS: 13 09:37:48 -113.976302 1.282012 BFGS: 14 09:37:48 -114.056010 1.219542 BFGS: 15 09:37:48 -114.128982 1.159885 BFGS: 16 09:37:48 -114.197649 1.100942 BFGS: 17 09:37:48 -114.261988 1.045440 BFGS: 18 09:37:48 -114.323147 0.991578 BFGS: 19 09:37:48 -114.380736 0.941762 BFGS: 20 09:37:48 -114.435352 0.894769 BFGS: 21 09:37:48 -114.486657 0.852486 BFGS: 22 09:37:48 -114.534979 0.814207 BFGS: 23 09:37:48 -114.580151 0.781292 BFGS: 24 09:37:48 -114.622404 0.753272 BFGS: 25 09:37:48 -114.661738 0.730952 BFGS: 26 09:37:48 -114.698377 0.713825 BFGS: 27 09:37:48 -114.732446 0.702123 BFGS: 28 09:37:48 -114.764188 0.695173 BFGS: 29 09:37:48 -114.793805 0.692737 BFGS: 30 09:37:48 -114.821554 0.694043 BFGS: 31 09:37:48 -114.847672 0.698609 BFGS: 32 09:37:48 -114.872412 0.705712 BFGS: 33 09:37:48 -114.896008 0.714854 BFGS: 34 09:37:48 -114.918687 0.725472 BFGS: 35 09:37:48 -114.940654 0.737172 BFGS: 36 09:37:48 -114.962091 0.749572 BFGS: 37 09:37:49 -114.983155 0.762406 BFGS: 38 09:37:49 -115.003979 0.775438 BFGS: 39 09:37:49 -115.024669 0.788498 BFGS: 40 09:37:49 -115.045309 0.801445 BFGS: 41 09:37:49 -115.065965 0.814173 BFGS: 42 09:37:49 -115.086683 0.826594 BFGS: 43 09:37:49 -115.107496 0.838642 BFGS: 44 09:37:49 -115.128428 0.850257 BFGS: 45 09:37:49 -115.149492 0.861397 BFGS: 46 09:37:49 -115.170694 0.872022 BFGS: 47 09:37:49 -115.192036 0.882104 BFGS: 48 09:37:49 -115.213515 0.891619 BFGS: 49 09:37:49 -115.235128 0.900548 BFGS: 50 09:37:49 -115.256866 0.908876 BFGS: 51 09:37:49 -115.278719 0.918559 BFGS: 52 09:37:49 -115.300654 0.935281 BFGS: 53 09:37:49 -115.322912 0.941053 BFGS: 54 09:37:49 -115.345216 0.950144 BFGS: 55 09:37:49 -115.367798 0.955322 BFGS: 56 09:37:49 -115.390482 0.961581 BFGS: 57 09:37:49 -115.413350 0.966043 BFGS: 58 09:37:49 -115.436325 0.970445 BFGS: 59 09:37:49 -115.459426 0.973836 BFGS: 60 09:37:49 -115.482617 0.976806 BFGS: 61 09:37:49 -115.505899 0.979053 BFGS: 62 09:37:49 -115.529248 0.980790 BFGS: 63 09:37:49 -115.552661 0.981925 BFGS: 64 09:37:49 -115.576122 0.982549 BFGS: 65 09:37:49 -115.599625 0.982638 BFGS: 66 09:37:49 -115.623157 0.982237 BFGS: 67 09:37:49 -115.646712 0.981348 BFGS: 68 09:37:49 -115.670281 0.980001 BFGS: 69 09:37:49 -115.693858 0.978202 BFGS: 70 09:37:49 -115.717433 0.975976 BFGS: 71 09:37:49 -115.741001 0.973331 BFGS: 72 09:37:49 -115.764555 0.970288 BFGS: 73 09:37:49 -115.788090 0.966856 BFGS: 74 09:37:49 -115.811598 0.971391 BFGS: 75 09:37:49 -115.835076 0.982304 BFGS: 76 09:37:49 -115.858517 0.992942 BFGS: 77 09:37:49 -115.881918 1.003327 BFGS: 78 09:37:49 -115.905272 1.013460 BFGS: 79 09:37:49 -115.928577 1.023366 BFGS: 80 09:37:49 -115.951828 1.033047 BFGS: 81 09:37:49 -115.975023 1.042532 BFGS: 82 09:37:49 -115.998157 1.051821 BFGS: 83 09:37:49 -116.021229 1.060951 BFGS: 84 09:37:49 -116.044236 1.069922 BFGS: 85 09:37:49 -116.067179 1.078778 BFGS: 86 09:37:50 -116.090056 1.087518 BFGS: 87 09:37:50 -116.112870 1.096199 BFGS: 88 09:37:50 -116.135620 1.104815 BFGS: 89 09:37:50 -116.158317 1.113441 BFGS: 90 09:37:50 -116.180964 1.122073 BFGS: 91 09:37:50 -116.203592 1.130810 BFGS: 92 09:37:50 -116.226219 1.139600 BFGS: 93 09:37:50 -116.248878 1.148458 BFGS: 94 09:37:50 -116.271587 1.157259 BFGS: 95 09:37:50 -116.294386 1.166077 BFGS: 96 09:37:50 -116.317293 1.174703 BFGS: 97 09:37:50 -116.340365 1.183338 BFGS: 98 09:37:50 -116.363611 1.191581 BFGS: 99 09:37:50 -116.387126 1.199927 BFGS: 100 09:37:50 -116.410890 1.207496 BFGS: 101 09:37:50 -116.435081 1.215595 BFGS: 102 09:37:50 -116.459564 1.221665 BFGS: 103 09:37:50 -116.484908 1.233005 BFGS: 104 09:37:50 -116.510278 1.242158 BFGS: 105 09:37:50 -116.536636 1.248084 BFGS: 106 09:37:50 -116.563802 1.253443 BFGS: 107 09:37:50 -116.591948 1.258043 BFGS: 108 09:37:50 -116.621314 1.262034 BFGS: 109 09:37:50 -116.652174 1.265117 BFGS: 110 09:37:50 -116.684963 1.267392 BFGS: 111 09:37:50 -116.720285 1.268505 BFGS: 112 09:37:50 -116.759134 1.268456 BFGS: 113 09:37:50 -116.803144 1.266682 BFGS: 114 09:37:50 -116.855181 1.262810 BFGS: 115 09:37:50 -116.919679 1.255439 BFGS: 116 09:37:50 -116.997874 1.243537 BFGS: 117 09:37:50 -117.078439 1.223507 BFGS: 118 09:37:50 -117.146791 1.195220 BFGS: 119 09:37:50 -117.201226 1.154334 BFGS: 120 09:37:50 -117.245933 1.104574 BFGS: 121 09:37:50 -117.283922 1.047461 BFGS: 122 09:37:50 -117.317005 0.987328 BFGS: 123 09:37:50 -117.346603 0.924153 BFGS: 124 09:37:50 -117.373673 0.861460 BFGS: 125 09:37:50 -117.398995 0.798484 BFGS: 126 09:37:50 -117.422983 0.738048 BFGS: 127 09:37:50 -117.446049 0.678926 BFGS: 128 09:37:50 -117.468385 0.671776 BFGS: 129 09:37:50 -117.490142 0.716126 BFGS: 130 09:37:50 -117.511397 0.754420 BFGS: 131 09:37:50 -117.532239 0.784198 BFGS: 132 09:37:50 -117.552716 0.809530 BFGS: 133 09:37:50 -117.572886 0.828626 BFGS: 134 09:37:50 -117.592786 0.844687 BFGS: 135 09:37:51 -117.612462 0.856457 BFGS: 136 09:37:51 -117.631944 0.866268 BFGS: 137 09:37:51 -117.651271 0.873246 BFGS: 138 09:37:51 -117.670470 0.878962 BFGS: 139 09:37:51 -117.689570 0.882774 BFGS: 140 09:37:51 -117.708591 0.885639 BFGS: 141 09:37:51 -117.727549 0.887030 BFGS: 142 09:37:51 -117.746452 0.887436 BFGS: 143 09:37:51 -117.765300 0.886374 BFGS: 144 09:37:51 -117.784086 0.884011 BFGS: 145 09:37:51 -117.802793 0.879890 BFGS: 146 09:37:51 -117.821398 0.873993 BFGS: 147 09:37:51 -117.839869 0.865919 BFGS: 148 09:37:51 -117.858169 0.855590 BFGS: 149 09:37:51 -117.876255 0.842710 BFGS: 150 09:37:51 -117.894081 0.827236 BFGS: 151 09:37:51 -117.911597 0.809012 BFGS: 152 09:37:51 -117.928756 0.789738 BFGS: 153 09:37:51 -117.945568 0.774623 BFGS: 154 09:37:51 -117.962145 0.756196 BFGS: 155 09:37:51 -117.978420 0.734548 BFGS: 156 09:37:51 -117.994336 0.710584 BFGS: 157 09:37:51 -118.009837 0.683806 BFGS: 158 09:37:51 -118.024873 0.654913 BFGS: 159 09:37:51 -118.039398 0.623512 BFGS: 160 09:37:51 -118.053369 0.590118 BFGS: 161 09:37:51 -118.066747 0.554446 BFGS: 162 09:37:51 -118.079496 0.516894 BFGS: 163 09:37:51 -118.091586 0.477275 BFGS: 164 09:37:51 -118.102993 0.435918 BFGS: 165 09:37:51 -118.113697 0.392737 BFGS: 166 09:37:51 -118.123688 0.403812 BFGS: 167 09:37:51 -118.132963 0.414979 BFGS: 168 09:37:51 -118.141526 0.425341 BFGS: 169 09:37:51 -118.149394 0.434896 BFGS: 170 09:37:51 -118.156591 0.443575 BFGS: 171 09:37:51 -118.163154 0.451357 BFGS: 172 09:37:51 -118.169133 0.458171 BFGS: 173 09:37:51 -118.174575 0.464166 BFGS: 174 09:37:51 -118.179524 0.469328 BFGS: 175 09:37:51 -118.184050 0.473716 BFGS: 176 09:37:51 -118.188269 0.477314 BFGS: 177 09:37:51 -118.192341 0.480306 BFGS: 178 09:37:51 -118.196419 0.482906 BFGS: 179 09:37:51 -118.200607 0.485414 BFGS: 180 09:37:51 -118.204915 0.488022 BFGS: 181 09:37:51 -118.208875 0.490596 BFGS: 182 09:37:51 -118.219156 0.484724 BFGS: 183 09:37:51 -118.230293 0.476548 BFGS: 184 09:37:51 -118.235852 0.471580 BFGS: 185 09:37:51 -118.241782 0.522070 BFGS: 186 09:37:52 -118.250588 0.544980 BFGS: 187 09:37:52 -118.259918 0.525249 BFGS: 188 09:37:52 -118.270692 0.466718 BFGS: 189 09:37:52 -118.279512 0.425008 BFGS: 190 09:37:52 -118.287765 0.469811 BFGS: 191 09:37:52 -118.293604 0.516800 BFGS: 192 09:37:52 -118.299525 0.509914 BFGS: 193 09:37:52 -118.304753 0.514904 BFGS: 194 09:37:52 -118.309919 0.501097 BFGS: 195 09:37:52 -118.314816 0.489528 BFGS: 196 09:37:52 -118.319562 0.487603 BFGS: 197 09:37:52 -118.324148 0.492892 BFGS: 198 09:37:52 -118.328612 0.492521 BFGS: 199 09:37:52 -118.332968 0.487548 BFGS: 200 09:37:52 -118.337230 0.478199 BFGS: 201 09:37:52 -118.341402 0.464838 BFGS: 202 09:37:52 -118.345485 0.447689 BFGS: 203 09:37:52 -118.349476 0.427071 BFGS: 204 09:37:52 -118.353366 0.403327 BFGS: 205 09:37:52 -118.357143 0.376866 BFGS: 206 09:37:52 -118.360794 0.348133 BFGS: 207 09:37:52 -118.364303 0.317612 BFGS: 208 09:37:52 -118.367654 0.285822 BFGS: 209 09:37:52 -118.370833 0.253347 BFGS: 210 09:37:52 -118.373823 0.235716 BFGS: 211 09:37:52 -118.376613 0.234363 BFGS: 212 09:37:52 -118.379193 0.232384 BFGS: 213 09:37:52 -118.381556 0.229664 BFGS: 214 09:37:52 -118.383703 0.226031 BFGS: 215 09:37:52 -118.385642 0.221224 BFGS: 216 09:37:52 -118.387396 0.214802 BFGS: 217 09:37:52 -118.389017 0.205937 BFGS: 218 09:37:52 -118.390620 0.192808 BFGS: 219 09:37:52 -118.392516 0.215561 BFGS: 220 09:37:52 -118.394850 0.244075 BFGS: 221 09:37:52 -118.397901 0.249813 BFGS: 222 09:37:52 -118.400302 0.237350 BFGS: 223 09:37:52 -118.402397 0.217222 BFGS: 224 09:37:52 -118.404263 0.193349 BFGS: 225 09:37:52 -118.405918 0.167741 BFGS: 226 09:37:52 -118.407364 0.141635 BFGS: 227 09:37:52 -118.408603 0.115844 BFGS: 228 09:37:52 -118.409636 0.090982 BFGS: 229 09:37:52 -118.410467 0.081457 BFGS: 230 09:37:52 -118.411101 0.078513 BFGS: 231 09:37:52 -118.411545 0.074747 BFGS: 232 09:37:52 -118.411816 0.069828 BFGS: 233 09:37:52 -118.411949 0.063944 BFGS: 234 09:37:52 -118.412058 0.058791 BFGS: 235 09:37:52 -118.412469 0.055617 BFGS: 236 09:37:53 -118.412974 0.058488 BFGS: 237 09:37:53 -118.413494 0.060803 BFGS: 238 09:37:53 -118.413732 0.042439 BFGS: 239 09:37:53 -118.413828 0.025611 BFGS: 240 09:37:53 -118.413891 0.023708 BFGS: 241 09:37:53 -118.413943 0.015505 BFGS: 242 09:37:53 -118.413970 0.014116 BFGS: 243 09:37:53 -118.413984 0.013469 BFGS: 244 09:37:53 -118.413997 0.011429 BFGS: 245 09:37:53 -118.414013 0.012642 BFGS: 246 09:37:53 -118.414025 0.009219 BFGS: 247 09:37:53 -118.414029 0.004088 BFGS: 248 09:37:53 -118.414029 0.001238 BFGS: 249 09:37:53 -118.414029 0.000358 BFGS: 250 09:37:53 -118.414029 0.000123 BFGS: 251 09:37:53 -118.414029 0.000014 BFGS: 252 09:37:53 -118.414029 0.000002 BFGS: 253 09:37:53 -118.414029 0.000001 BFGS: 254 09:37:53 -118.414029 0.000000 BFGS: 255 09:37:53 -118.414029 0.000000 BFGS: 256 09:37:53 -118.414029 0.000000 BFGS: 257 09:37:53 -118.414029 0.000000 BFGS: 258 09:37:53 -118.414029 0.000000 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.