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_JeongLee_2020_PtC__MO_716623333967_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 09:37:46 -108.770489 8.204665 BFGS: 1 09:37:46 -111.106127 3.509490 BFGS: 2 09:37:46 -111.966009 1.088153 BFGS: 3 09:37:46 -112.205891 1.196645 BFGS: 4 09:37:46 -112.426624 1.379668 BFGS: 5 09:37:46 -112.679315 1.554018 BFGS: 6 09:37:46 -112.926198 1.685377 BFGS: 7 09:37:46 -113.139762 1.918968 BFGS: 8 09:37:46 -113.299548 2.148262 BFGS: 9 09:37:46 -113.380630 3.037617 BFGS: 10 09:37:46 -113.648583 1.492501 BFGS: 11 09:37:46 -113.783211 1.412787 BFGS: 12 09:37:46 -113.888158 1.345287 BFGS: 13 09:37:46 -113.976302 1.282012 BFGS: 14 09:37:46 -114.056010 1.219542 BFGS: 15 09:37:46 -114.128982 1.159885 BFGS: 16 09:37:46 -114.197649 1.100941 BFGS: 17 09:37:46 -114.261988 1.045440 BFGS: 18 09:37:46 -114.323147 0.991578 BFGS: 19 09:37:47 -114.380736 0.941762 BFGS: 20 09:37:47 -114.435352 0.894769 BFGS: 21 09:37:47 -114.486657 0.852485 BFGS: 22 09:37:47 -114.534979 0.814207 BFGS: 23 09:37:47 -114.580151 0.781292 BFGS: 24 09:37:47 -114.622404 0.753272 BFGS: 25 09:37:47 -114.661739 0.730952 BFGS: 26 09:37:47 -114.698377 0.713825 BFGS: 27 09:37:47 -114.732446 0.702122 BFGS: 28 09:37:47 -114.764188 0.695172 BFGS: 29 09:37:47 -114.793805 0.692737 BFGS: 30 09:37:47 -114.821554 0.694042 BFGS: 31 09:37:47 -114.847672 0.698608 BFGS: 32 09:37:47 -114.872412 0.705712 BFGS: 33 09:37:47 -114.896008 0.714854 BFGS: 34 09:37:47 -114.918687 0.725472 BFGS: 35 09:37:47 -114.940654 0.737172 BFGS: 36 09:37:47 -114.962091 0.749572 BFGS: 37 09:37:47 -114.983155 0.762407 BFGS: 38 09:37:47 -115.003979 0.775437 BFGS: 39 09:37:47 -115.024669 0.788498 BFGS: 40 09:37:47 -115.045309 0.801445 BFGS: 41 09:37:47 -115.065965 0.814173 BFGS: 42 09:37:47 -115.086683 0.826595 BFGS: 43 09:37:47 -115.107496 0.838642 BFGS: 44 09:37:47 -115.128428 0.850257 BFGS: 45 09:37:47 -115.149492 0.861397 BFGS: 46 09:37:47 -115.170694 0.872022 BFGS: 47 09:37:47 -115.192035 0.882105 BFGS: 48 09:37:47 -115.213515 0.891619 BFGS: 49 09:37:47 -115.235128 0.900548 BFGS: 50 09:37:47 -115.256866 0.908877 BFGS: 51 09:37:47 -115.278719 0.918559 BFGS: 52 09:37:47 -115.300653 0.935282 BFGS: 53 09:37:47 -115.322912 0.941054 BFGS: 54 09:37:47 -115.345216 0.950145 BFGS: 55 09:37:47 -115.367798 0.955322 BFGS: 56 09:37:47 -115.390482 0.961582 BFGS: 57 09:37:47 -115.413350 0.966043 BFGS: 58 09:37:47 -115.436324 0.970445 BFGS: 59 09:37:47 -115.459426 0.973836 BFGS: 60 09:37:47 -115.482617 0.976807 BFGS: 61 09:37:47 -115.505898 0.979053 BFGS: 62 09:37:47 -115.529248 0.980790 BFGS: 63 09:37:47 -115.552661 0.981926 BFGS: 64 09:37:47 -115.576122 0.982549 BFGS: 65 09:37:47 -115.599624 0.982638 BFGS: 66 09:37:47 -115.623157 0.982238 BFGS: 67 09:37:47 -115.646712 0.981349 BFGS: 68 09:37:47 -115.670281 0.980001 BFGS: 69 09:37:47 -115.693857 0.978202 BFGS: 70 09:37:47 -115.717432 0.975976 BFGS: 71 09:37:47 -115.741001 0.973331 BFGS: 72 09:37:47 -115.764555 0.970288 BFGS: 73 09:37:47 -115.788089 0.966856 BFGS: 74 09:37:47 -115.811598 0.971392 BFGS: 75 09:37:47 -115.835076 0.982304 BFGS: 76 09:37:47 -115.858517 0.992941 BFGS: 77 09:37:47 -115.881917 1.003326 BFGS: 78 09:37:47 -115.905272 1.013460 BFGS: 79 09:37:47 -115.928577 1.023367 BFGS: 80 09:37:47 -115.951828 1.033048 BFGS: 81 09:37:47 -115.975022 1.042532 BFGS: 82 09:37:47 -115.998156 1.051822 BFGS: 83 09:37:47 -116.021229 1.060951 BFGS: 84 09:37:47 -116.044236 1.069922 BFGS: 85 09:37:47 -116.067179 1.078777 BFGS: 86 09:37:47 -116.090055 1.087517 BFGS: 87 09:37:47 -116.112869 1.096198 BFGS: 88 09:37:47 -116.135620 1.104815 BFGS: 89 09:37:47 -116.158316 1.113442 BFGS: 90 09:37:47 -116.180964 1.122074 BFGS: 91 09:37:47 -116.203591 1.130811 BFGS: 92 09:37:47 -116.226218 1.139601 BFGS: 93 09:37:47 -116.248877 1.148459 BFGS: 94 09:37:47 -116.271586 1.157261 BFGS: 95 09:37:47 -116.294386 1.166078 BFGS: 96 09:37:47 -116.317292 1.174707 BFGS: 97 09:37:47 -116.340364 1.183338 BFGS: 98 09:37:47 -116.363611 1.191587 BFGS: 99 09:37:47 -116.387125 1.199925 BFGS: 100 09:37:47 -116.410890 1.207509 BFGS: 101 09:37:47 -116.435078 1.215577 BFGS: 102 09:37:47 -116.459568 1.221756 BFGS: 103 09:37:47 -116.484890 1.231915 BFGS: 104 09:37:47 -116.510224 1.241820 BFGS: 105 09:37:47 -116.535913 1.251301 BFGS: 106 09:37:47 -116.562300 1.259936 BFGS: 107 09:37:47 -116.589653 1.267463 BFGS: 108 09:37:47 -116.618236 1.273878 BFGS: 109 09:37:47 -116.648324 1.279069 BFGS: 110 09:37:47 -116.680293 1.283064 BFGS: 111 09:37:47 -116.714674 1.285708 BFGS: 112 09:37:47 -116.752312 1.286918 BFGS: 113 09:37:47 -116.794597 1.286343 BFGS: 114 09:37:47 -116.843959 1.283525 BFGS: 115 09:37:47 -116.904521 1.277229 BFGS: 116 09:37:47 -116.980302 1.266039 BFGS: 117 09:37:47 -117.062731 1.247111 BFGS: 118 09:37:47 -117.134684 1.218732 BFGS: 119 09:37:47 -117.191528 1.179553 BFGS: 120 09:37:47 -117.237591 1.128721 BFGS: 121 09:37:47 -117.276332 1.072805 BFGS: 122 09:37:47 -117.309979 1.011306 BFGS: 123 09:37:47 -117.339943 0.949316 BFGS: 124 09:37:47 -117.367369 0.885403 BFGS: 125 09:37:47 -117.392960 0.823636 BFGS: 126 09:37:47 -117.417240 0.762363 BFGS: 127 09:37:47 -117.440519 0.704389 BFGS: 128 09:37:47 -117.463073 0.667601 BFGS: 129 09:37:47 -117.485020 0.712901 BFGS: 130 09:37:47 -117.506465 0.748605 BFGS: 131 09:37:47 -117.527482 0.779227 BFGS: 132 09:37:47 -117.548133 0.802980 BFGS: 133 09:37:47 -117.568467 0.822772 BFGS: 134 09:37:47 -117.588527 0.837856 BFGS: 135 09:37:47 -117.608350 0.850124 BFGS: 136 09:37:47 -117.627974 0.859336 BFGS: 137 09:37:47 -117.647432 0.866683 BFGS: 138 09:37:47 -117.666755 0.872115 BFGS: 139 09:37:47 -117.685972 0.876312 BFGS: 140 09:37:47 -117.705106 0.879232 BFGS: 141 09:37:48 -117.724178 0.881176 BFGS: 142 09:37:48 -117.743196 0.882018 BFGS: 143 09:37:48 -117.762166 0.881781 BFGS: 144 09:37:48 -117.781082 0.880239 BFGS: 145 09:37:48 -117.799930 0.877234 BFGS: 146 09:37:48 -117.818688 0.872480 BFGS: 147 09:37:48 -117.837324 0.865741 BFGS: 148 09:37:48 -117.855803 0.856744 BFGS: 149 09:37:48 -117.874079 0.845280 BFGS: 150 09:37:48 -117.892106 0.831164 BFGS: 151 09:37:48 -117.909833 0.814289 BFGS: 152 09:37:48 -117.927220 0.801260 BFGS: 153 09:37:48 -117.944388 0.786522 BFGS: 154 09:37:48 -117.961302 0.768191 BFGS: 155 09:37:48 -117.977899 0.747195 BFGS: 156 09:37:48 -117.994120 0.723341 BFGS: 157 09:37:48 -118.009912 0.697107 BFGS: 158 09:37:48 -118.025224 0.668377 BFGS: 159 09:37:48 -118.040011 0.637439 BFGS: 160 09:37:48 -118.054229 0.604242 BFGS: 161 09:37:48 -118.067839 0.568975 BFGS: 162 09:37:48 -118.080804 0.531630 BFGS: 163 09:37:48 -118.093095 0.492351 BFGS: 164 09:37:48 -118.104685 0.451173 BFGS: 165 09:37:48 -118.115555 0.408227 BFGS: 166 09:37:48 -118.125692 0.382934 BFGS: 167 09:37:48 -118.135092 0.394854 BFGS: 168 09:37:48 -118.143758 0.406027 BFGS: 169 09:37:48 -118.151703 0.416416 BFGS: 170 09:37:48 -118.158951 0.425977 BFGS: 171 09:37:48 -118.165535 0.434656 BFGS: 172 09:37:48 -118.171500 0.442397 BFGS: 173 09:37:48 -118.176899 0.449134 BFGS: 174 09:37:48 -118.181783 0.454862 BFGS: 175 09:37:48 -118.186200 0.459674 BFGS: 176 09:37:48 -118.190253 0.463578 BFGS: 177 09:37:48 -118.194093 0.466668 BFGS: 178 09:37:48 -118.197880 0.469128 BFGS: 179 09:37:48 -118.201737 0.471269 BFGS: 180 09:37:48 -118.205721 0.473364 BFGS: 181 09:37:48 -118.209802 0.475582 BFGS: 182 09:37:48 -118.214761 0.477349 BFGS: 183 09:37:48 -118.221344 0.478872 BFGS: 184 09:37:48 -118.229448 0.478394 BFGS: 185 09:37:48 -118.236741 0.478989 BFGS: 186 09:37:48 -118.240913 0.476651 BFGS: 187 09:37:48 -118.244092 0.468216 BFGS: 188 09:37:48 -118.252051 0.441341 BFGS: 189 09:37:48 -118.260080 0.410023 BFGS: 190 09:37:48 -118.267783 0.378088 BFGS: 191 09:37:48 -118.275180 0.373684 BFGS: 192 09:37:48 -118.282092 0.388311 BFGS: 193 09:37:48 -118.288619 0.392698 BFGS: 194 09:37:48 -118.294621 0.392954 BFGS: 195 09:37:48 -118.300190 0.397295 BFGS: 196 09:37:48 -118.305217 0.392215 BFGS: 197 09:37:48 -118.309791 0.385166 BFGS: 198 09:37:48 -118.313842 0.369806 BFGS: 199 09:37:48 -118.317456 0.352133 BFGS: 200 09:37:48 -118.320597 0.327198 BFGS: 201 09:37:48 -118.323344 0.302598 BFGS: 202 09:37:48 -118.325683 0.292498 BFGS: 203 09:37:48 -118.327681 0.278459 BFGS: 204 09:37:48 -118.329341 0.260093 BFGS: 205 09:37:48 -118.330731 0.241306 BFGS: 206 09:37:48 -118.331881 0.226728 BFGS: 207 09:37:48 -118.332888 0.223121 BFGS: 208 09:37:48 -118.333823 0.219626 BFGS: 209 09:37:48 -118.334804 0.216022 BFGS: 210 09:37:48 -118.335887 0.212776 BFGS: 211 09:37:48 -118.337140 0.209599 BFGS: 212 09:37:48 -118.338556 0.218396 BFGS: 213 09:37:48 -118.340152 0.234206 BFGS: 214 09:37:48 -118.341890 0.245538 BFGS: 215 09:37:48 -118.343758 0.258894 BFGS: 216 09:37:48 -118.345700 0.268013 BFGS: 217 09:37:48 -118.347683 0.277908 BFGS: 218 09:37:48 -118.349635 0.284774 BFGS: 219 09:37:48 -118.351518 0.293086 BFGS: 220 09:37:48 -118.353267 0.300868 BFGS: 221 09:37:48 -118.354893 0.315802 BFGS: 222 09:37:48 -118.356077 0.337789 BFGS: 223 09:37:48 -118.357636 0.353089 BFGS: 224 09:37:48 -118.359771 0.366079 BFGS: 225 09:37:48 -118.361655 0.375100 BFGS: 226 09:37:48 -118.363683 0.382941 BFGS: 227 09:37:48 -118.365896 0.385272 BFGS: 228 09:37:48 -118.368349 0.385901 BFGS: 229 09:37:48 -118.371036 0.382953 BFGS: 230 09:37:48 -118.373968 0.377680 BFGS: 231 09:37:48 -118.377128 0.369118 BFGS: 232 09:37:48 -118.380502 0.357569 BFGS: 233 09:37:48 -118.384059 0.342452 BFGS: 234 09:37:48 -118.387766 0.323719 BFGS: 235 09:37:48 -118.391571 0.300990 BFGS: 236 09:37:48 -118.395414 0.274150 BFGS: 237 09:37:48 -118.399216 0.243061 BFGS: 238 09:37:48 -118.402881 0.207910 BFGS: 239 09:37:48 -118.406284 0.169559 BFGS: 240 09:37:48 -118.409257 0.145693 BFGS: 241 09:37:48 -118.411544 0.121758 BFGS: 242 09:37:48 -118.412517 0.100974 BFGS: 243 09:37:48 -118.412867 0.088185 BFGS: 244 09:37:48 -118.413470 0.048630 BFGS: 245 09:37:48 -118.413608 0.038610 BFGS: 246 09:37:48 -118.413734 0.039900 BFGS: 247 09:37:48 -118.413857 0.037762 BFGS: 248 09:37:48 -118.413961 0.036713 BFGS: 249 09:37:48 -118.413992 0.025219 BFGS: 250 09:37:48 -118.414001 0.018945 BFGS: 251 09:37:48 -118.414008 0.012194 BFGS: 252 09:37:48 -118.414019 0.005910 BFGS: 253 09:37:48 -118.414027 0.005481 BFGS: 254 09:37:48 -118.414029 0.003320 BFGS: 255 09:37:48 -118.414029 0.001983 BFGS: 256 09:37:48 -118.414029 0.000896 BFGS: 257 09:37:48 -118.414029 0.000362 BFGS: 258 09:37:48 -118.414029 0.000097 BFGS: 259 09:37:48 -118.414029 0.000046 BFGS: 260 09:37:48 -118.414029 0.000023 BFGS: 261 09:37:48 -118.414029 0.000009 BFGS: 262 09:37:48 -118.414029 0.000002 BFGS: 263 09:37:48 -118.414029 0.000000 BFGS: 264 09:37:48 -118.414029 0.000000 BFGS: 265 09:37:48 -118.414029 0.000000 BFGS: 266 09:37:48 -118.414029 0.000000 BFGS: 267 09:37:48 -118.414029 0.000000 Minimization converged after 267 steps. Maximum force component: 3.3993753163937003e-09 eV/Angstrom Maximum stress component: 5.3604500049407744e-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 2.66791159e-33 1.66984943e-01] [6.34619657e-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 1.56935976e-33 6.66984943e-01] [6.34619658e-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 8.30150569e-02] [7.49365380e-01 5.00000000e-01 9.16984943e-01] [2.50634620e-01 5.00000000e-01 8.30150569e-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([[14.805771521420453, 6.496517149233688e-18, -0.4376337408857372], [1.0619465273463911e-18, 2.4544148429093577, -5.014047147147728e-18], [0.6045782894349574, -7.988717196159423e-18, 4.2115336413532285]]) forces = [[-3.59483038e-10 -6.02021917e-27 3.01460279e-09] [ 3.59483038e-10 6.02046120e-27 -3.01460279e-09] [-3.59483038e-10 -6.02021917e-27 3.01460279e-09] [ 3.59483038e-10 6.02021917e-27 -3.01460279e-09] [ 3.71382998e-11 -2.21688235e-27 1.14270190e-09] [-3.71382998e-11 2.21591425e-27 -1.14270190e-09] [ 3.71382998e-11 -2.21688235e-27 1.14270190e-09] [-3.71382998e-11 2.21639830e-27 -1.14270190e-09] [ 8.20431032e-10 1.40016909e-27 -5.57741011e-10] [-8.20431032e-10 -1.40113719e-27 5.57741011e-10] [ 8.20431032e-10 1.40016909e-27 -5.57741011e-10] [-8.20431032e-10 -1.40065314e-27 5.57741011e-10] [ 5.14198086e-10 -6.43817362e-27 3.39937532e-09] [-5.14198086e-10 6.43817362e-27 -3.39937532e-09] [ 5.14198086e-10 -6.43817362e-27 3.39937532e-09] [-5.14198086e-10 6.43817362e-27 -3.39937532e-09]] stress = [-1.38697960e-11 -3.78699667e-11 -5.36045000e-11 -9.57583521e-32 -9.76539629e-13 5.54203283e-30] energy per atom = -7.400876833476737 =============================================== 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.