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_PdC__MO_068985622065_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 15:23:26 -108.770489 8.204665 BFGS: 1 15:23:26 -111.106127 3.509490 BFGS: 2 15:23:26 -111.966009 1.088153 BFGS: 3 15:23:26 -112.205891 1.196645 BFGS: 4 15:23:26 -112.426624 1.379668 BFGS: 5 15:23:26 -112.679315 1.554018 BFGS: 6 15:23:26 -112.926198 1.685377 BFGS: 7 15:23:26 -113.139762 1.918968 BFGS: 8 15:23:26 -113.299548 2.148262 BFGS: 9 15:23:26 -113.380630 3.037617 BFGS: 10 15:23:26 -113.648583 1.492501 BFGS: 11 15:23:26 -113.783211 1.412787 BFGS: 12 15:23:26 -113.888158 1.345287 BFGS: 13 15:23:26 -113.976302 1.282012 BFGS: 14 15:23:26 -114.056010 1.219542 BFGS: 15 15:23:26 -114.128982 1.159885 BFGS: 16 15:23:26 -114.197649 1.100941 BFGS: 17 15:23:26 -114.261988 1.045440 BFGS: 18 15:23:26 -114.323147 0.991578 BFGS: 19 15:23:26 -114.380736 0.941762 BFGS: 20 15:23:26 -114.435352 0.894769 BFGS: 21 15:23:26 -114.486657 0.852485 BFGS: 22 15:23:26 -114.534979 0.814207 BFGS: 23 15:23:26 -114.580151 0.781292 BFGS: 24 15:23:26 -114.622404 0.753272 BFGS: 25 15:23:26 -114.661739 0.730952 BFGS: 26 15:23:26 -114.698377 0.713825 BFGS: 27 15:23:26 -114.732446 0.702122 BFGS: 28 15:23:26 -114.764188 0.695172 BFGS: 29 15:23:26 -114.793805 0.692737 BFGS: 30 15:23:26 -114.821554 0.694042 BFGS: 31 15:23:26 -114.847672 0.698608 BFGS: 32 15:23:26 -114.872412 0.705712 BFGS: 33 15:23:26 -114.896008 0.714854 BFGS: 34 15:23:26 -114.918687 0.725472 BFGS: 35 15:23:26 -114.940654 0.737172 BFGS: 36 15:23:26 -114.962091 0.749572 BFGS: 37 15:23:26 -114.983155 0.762407 BFGS: 38 15:23:26 -115.003979 0.775437 BFGS: 39 15:23:26 -115.024669 0.788498 BFGS: 40 15:23:26 -115.045309 0.801445 BFGS: 41 15:23:26 -115.065965 0.814173 BFGS: 42 15:23:26 -115.086683 0.826595 BFGS: 43 15:23:26 -115.107496 0.838642 BFGS: 44 15:23:26 -115.128428 0.850257 BFGS: 45 15:23:26 -115.149492 0.861397 BFGS: 46 15:23:26 -115.170694 0.872022 BFGS: 47 15:23:26 -115.192035 0.882105 BFGS: 48 15:23:26 -115.213515 0.891619 BFGS: 49 15:23:26 -115.235128 0.900548 BFGS: 50 15:23:26 -115.256866 0.908877 BFGS: 51 15:23:26 -115.278719 0.918559 BFGS: 52 15:23:26 -115.300653 0.935282 BFGS: 53 15:23:26 -115.322912 0.941054 BFGS: 54 15:23:26 -115.345216 0.950145 BFGS: 55 15:23:26 -115.367798 0.955322 BFGS: 56 15:23:26 -115.390482 0.961582 BFGS: 57 15:23:26 -115.413350 0.966043 BFGS: 58 15:23:26 -115.436324 0.970445 BFGS: 59 15:23:26 -115.459426 0.973836 BFGS: 60 15:23:26 -115.482617 0.976807 BFGS: 61 15:23:26 -115.505898 0.979053 BFGS: 62 15:23:26 -115.529248 0.980790 BFGS: 63 15:23:26 -115.552661 0.981926 BFGS: 64 15:23:26 -115.576122 0.982549 BFGS: 65 15:23:26 -115.599624 0.982638 BFGS: 66 15:23:26 -115.623157 0.982238 BFGS: 67 15:23:26 -115.646712 0.981349 BFGS: 68 15:23:26 -115.670281 0.980001 BFGS: 69 15:23:26 -115.693857 0.978202 BFGS: 70 15:23:26 -115.717432 0.975976 BFGS: 71 15:23:26 -115.741001 0.973331 BFGS: 72 15:23:27 -115.764555 0.970288 BFGS: 73 15:23:27 -115.788089 0.966856 BFGS: 74 15:23:27 -115.811598 0.971392 BFGS: 75 15:23:27 -115.835076 0.982304 BFGS: 76 15:23:27 -115.858517 0.992941 BFGS: 77 15:23:27 -115.881917 1.003326 BFGS: 78 15:23:27 -115.905272 1.013460 BFGS: 79 15:23:27 -115.928577 1.023367 BFGS: 80 15:23:27 -115.951828 1.033048 BFGS: 81 15:23:27 -115.975022 1.042532 BFGS: 82 15:23:27 -115.998156 1.051822 BFGS: 83 15:23:27 -116.021229 1.060951 BFGS: 84 15:23:27 -116.044236 1.069922 BFGS: 85 15:23:27 -116.067179 1.078777 BFGS: 86 15:23:27 -116.090055 1.087517 BFGS: 87 15:23:27 -116.112869 1.096198 BFGS: 88 15:23:27 -116.135620 1.104815 BFGS: 89 15:23:27 -116.158316 1.113442 BFGS: 90 15:23:27 -116.180964 1.122074 BFGS: 91 15:23:27 -116.203591 1.130811 BFGS: 92 15:23:27 -116.226218 1.139601 BFGS: 93 15:23:27 -116.248877 1.148459 BFGS: 94 15:23:27 -116.271586 1.157261 BFGS: 95 15:23:27 -116.294386 1.166078 BFGS: 96 15:23:27 -116.317292 1.174707 BFGS: 97 15:23:27 -116.340364 1.183338 BFGS: 98 15:23:27 -116.363611 1.191587 BFGS: 99 15:23:27 -116.387125 1.199925 BFGS: 100 15:23:27 -116.410890 1.207509 BFGS: 101 15:23:27 -116.435078 1.215577 BFGS: 102 15:23:27 -116.459568 1.221756 BFGS: 103 15:23:27 -116.484890 1.231915 BFGS: 104 15:23:27 -116.510224 1.241820 BFGS: 105 15:23:27 -116.535913 1.251301 BFGS: 106 15:23:27 -116.562300 1.259936 BFGS: 107 15:23:27 -116.589653 1.267463 BFGS: 108 15:23:27 -116.618236 1.273878 BFGS: 109 15:23:27 -116.648324 1.279069 BFGS: 110 15:23:27 -116.680293 1.283064 BFGS: 111 15:23:27 -116.714674 1.285708 BFGS: 112 15:23:27 -116.752312 1.286919 BFGS: 113 15:23:27 -116.794597 1.286343 BFGS: 114 15:23:27 -116.843959 1.283525 BFGS: 115 15:23:27 -116.904521 1.277230 BFGS: 116 15:23:27 -116.980302 1.266039 BFGS: 117 15:23:27 -117.062731 1.247111 BFGS: 118 15:23:27 -117.134684 1.218732 BFGS: 119 15:23:27 -117.191528 1.179553 BFGS: 120 15:23:27 -117.237591 1.128721 BFGS: 121 15:23:27 -117.276332 1.072805 BFGS: 122 15:23:27 -117.309979 1.011306 BFGS: 123 15:23:27 -117.339943 0.949316 BFGS: 124 15:23:27 -117.367369 0.885403 BFGS: 125 15:23:27 -117.392960 0.823636 BFGS: 126 15:23:27 -117.417240 0.762363 BFGS: 127 15:23:27 -117.440519 0.704389 BFGS: 128 15:23:27 -117.463073 0.667601 BFGS: 129 15:23:27 -117.485020 0.712901 BFGS: 130 15:23:27 -117.506465 0.748605 BFGS: 131 15:23:27 -117.527482 0.779227 BFGS: 132 15:23:27 -117.548133 0.802980 BFGS: 133 15:23:27 -117.568467 0.822772 BFGS: 134 15:23:27 -117.588527 0.837856 BFGS: 135 15:23:27 -117.608350 0.850124 BFGS: 136 15:23:27 -117.627974 0.859336 BFGS: 137 15:23:27 -117.647432 0.866683 BFGS: 138 15:23:27 -117.666755 0.872115 BFGS: 139 15:23:27 -117.685972 0.876312 BFGS: 140 15:23:27 -117.705106 0.879232 BFGS: 141 15:23:27 -117.724178 0.881176 BFGS: 142 15:23:27 -117.743196 0.882018 BFGS: 143 15:23:27 -117.762166 0.881781 BFGS: 144 15:23:27 -117.781082 0.880239 BFGS: 145 15:23:27 -117.799930 0.877234 BFGS: 146 15:23:27 -117.818688 0.872480 BFGS: 147 15:23:27 -117.837324 0.865741 BFGS: 148 15:23:27 -117.855803 0.856744 BFGS: 149 15:23:27 -117.874079 0.845280 BFGS: 150 15:23:27 -117.892106 0.831164 BFGS: 151 15:23:27 -117.909833 0.814289 BFGS: 152 15:23:27 -117.927220 0.801260 BFGS: 153 15:23:27 -117.944388 0.786522 BFGS: 154 15:23:27 -117.961302 0.768191 BFGS: 155 15:23:27 -117.977899 0.747195 BFGS: 156 15:23:27 -117.994120 0.723341 BFGS: 157 15:23:27 -118.009912 0.697107 BFGS: 158 15:23:27 -118.025224 0.668377 BFGS: 159 15:23:27 -118.040011 0.637439 BFGS: 160 15:23:27 -118.054229 0.604242 BFGS: 161 15:23:27 -118.067839 0.568975 BFGS: 162 15:23:27 -118.080804 0.531630 BFGS: 163 15:23:27 -118.093095 0.492351 BFGS: 164 15:23:27 -118.104685 0.451173 BFGS: 165 15:23:27 -118.115555 0.408227 BFGS: 166 15:23:27 -118.125692 0.382934 BFGS: 167 15:23:27 -118.135092 0.394854 BFGS: 168 15:23:27 -118.143758 0.406027 BFGS: 169 15:23:27 -118.151703 0.416416 BFGS: 170 15:23:27 -118.158951 0.425976 BFGS: 171 15:23:27 -118.165535 0.434656 BFGS: 172 15:23:27 -118.171500 0.442397 BFGS: 173 15:23:27 -118.176899 0.449134 BFGS: 174 15:23:27 -118.181783 0.454862 BFGS: 175 15:23:27 -118.186200 0.459674 BFGS: 176 15:23:27 -118.190253 0.463578 BFGS: 177 15:23:27 -118.194093 0.466668 BFGS: 178 15:23:27 -118.197880 0.469128 BFGS: 179 15:23:27 -118.201737 0.471269 BFGS: 180 15:23:27 -118.205721 0.473364 BFGS: 181 15:23:27 -118.209802 0.475582 BFGS: 182 15:23:27 -118.214761 0.477349 BFGS: 183 15:23:27 -118.221344 0.478872 BFGS: 184 15:23:27 -118.229448 0.478394 BFGS: 185 15:23:27 -118.236741 0.478989 BFGS: 186 15:23:27 -118.240913 0.476650 BFGS: 187 15:23:27 -118.244093 0.468212 BFGS: 188 15:23:27 -118.252048 0.441349 BFGS: 189 15:23:27 -118.260075 0.410040 BFGS: 190 15:23:27 -118.267775 0.378112 BFGS: 191 15:23:27 -118.275171 0.373652 BFGS: 192 15:23:27 -118.282082 0.388222 BFGS: 193 15:23:27 -118.288607 0.392553 BFGS: 194 15:23:27 -118.294607 0.393156 BFGS: 195 15:23:27 -118.300174 0.397482 BFGS: 196 15:23:27 -118.305200 0.392380 BFGS: 197 15:23:27 -118.309772 0.385308 BFGS: 198 15:23:27 -118.313822 0.369921 BFGS: 199 15:23:27 -118.317435 0.352222 BFGS: 200 15:23:27 -118.320576 0.327263 BFGS: 201 15:23:27 -118.323324 0.302801 BFGS: 202 15:23:27 -118.325662 0.292665 BFGS: 203 15:23:27 -118.327661 0.278592 BFGS: 204 15:23:27 -118.329321 0.260184 BFGS: 205 15:23:27 -118.330711 0.241357 BFGS: 206 15:23:27 -118.331861 0.226763 BFGS: 207 15:23:27 -118.332868 0.223158 BFGS: 208 15:23:27 -118.333801 0.219664 BFGS: 209 15:23:27 -118.334782 0.216061 BFGS: 210 15:23:27 -118.335864 0.212817 BFGS: 211 15:23:27 -118.337116 0.209640 BFGS: 212 15:23:27 -118.338531 0.218474 BFGS: 213 15:23:27 -118.340126 0.234335 BFGS: 214 15:23:27 -118.341863 0.245707 BFGS: 215 15:23:27 -118.343730 0.259107 BFGS: 216 15:23:27 -118.345671 0.268261 BFGS: 217 15:23:27 -118.347652 0.278195 BFGS: 218 15:23:27 -118.349603 0.285091 BFGS: 219 15:23:27 -118.351483 0.293432 BFGS: 220 15:23:27 -118.353230 0.301231 BFGS: 221 15:23:27 -118.354855 0.316293 BFGS: 222 15:23:27 -118.356035 0.338104 BFGS: 223 15:23:28 -118.357602 0.353391 BFGS: 224 15:23:28 -118.359731 0.366170 BFGS: 225 15:23:28 -118.361615 0.375101 BFGS: 226 15:23:28 -118.363642 0.382834 BFGS: 227 15:23:28 -118.365857 0.385077 BFGS: 228 15:23:28 -118.368312 0.385612 BFGS: 229 15:23:28 -118.371002 0.382578 BFGS: 230 15:23:28 -118.373938 0.377217 BFGS: 231 15:23:28 -118.377101 0.368568 BFGS: 232 15:23:28 -118.380480 0.356934 BFGS: 233 15:23:28 -118.384042 0.341736 BFGS: 234 15:23:28 -118.387753 0.322927 BFGS: 235 15:23:28 -118.391563 0.300134 BFGS: 236 15:23:28 -118.395410 0.273247 BFGS: 237 15:23:28 -118.399216 0.242142 BFGS: 238 15:23:28 -118.402884 0.207027 BFGS: 239 15:23:28 -118.406289 0.168809 BFGS: 240 15:23:28 -118.409263 0.146061 BFGS: 241 15:23:28 -118.411547 0.121897 BFGS: 242 15:23:28 -118.412512 0.101553 BFGS: 243 15:23:28 -118.412866 0.088717 BFGS: 244 15:23:28 -118.413467 0.049009 BFGS: 245 15:23:28 -118.413607 0.038662 BFGS: 246 15:23:28 -118.413733 0.039990 BFGS: 247 15:23:28 -118.413856 0.037776 BFGS: 248 15:23:28 -118.413960 0.036618 BFGS: 249 15:23:28 -118.413992 0.025313 BFGS: 250 15:23:28 -118.414001 0.018999 BFGS: 251 15:23:28 -118.414007 0.012013 BFGS: 252 15:23:28 -118.414019 0.005951 BFGS: 253 15:23:28 -118.414027 0.005348 BFGS: 254 15:23:28 -118.414029 0.003245 BFGS: 255 15:23:28 -118.414029 0.001997 BFGS: 256 15:23:28 -118.414029 0.000902 BFGS: 257 15:23:28 -118.414029 0.000364 BFGS: 258 15:23:28 -118.414029 0.000094 BFGS: 259 15:23:28 -118.414029 0.000046 BFGS: 260 15:23:28 -118.414029 0.000023 BFGS: 261 15:23:28 -118.414029 0.000008 BFGS: 262 15:23:28 -118.414029 0.000002 BFGS: 263 15:23:28 -118.414029 0.000000 BFGS: 264 15:23:28 -118.414029 0.000000 BFGS: 265 15:23:28 -118.414029 0.000000 BFGS: 266 15:23:28 -118.414029 0.000000 BFGS: 267 15:23:28 -118.414029 0.000000 Minimization converged after 267 steps. Maximum force component: 3.4204970544328417e-09 eV/Angstrom Maximum stress component: 5.3854295890214546e-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 0.00000000e+00 1.66984943e-01] [6.34619657e-04 7.21905490e-33 8.33015057e-01] [4.99365380e-01 5.00000000e-01 1.66984943e-01] [5.00634620e-01 5.00000000e-01 8.33015057e-01] [5.00634620e-01 1.41242378e-33 3.33015057e-01] [4.99365380e-01 0.00000000e+00 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([[14.805759364587324, -9.251366074653089e-18, -0.43804482920986443], [-1.4216226793654349e-18, 2.4544148429095265, 3.66135219203995e-18], [0.604695224216734, 5.410088593988207e-18, 4.211516853357439]]) forces = [[-3.49270473e-10 4.44444442e-27 3.09854105e-09] [ 3.49270473e-10 -4.44444442e-27 -3.09854105e-09] [-3.49270473e-10 4.44444442e-27 3.09854105e-09] [ 3.49270473e-10 -4.44444442e-27 -3.09854105e-09] [ 8.52869109e-12 1.54304876e-27 1.13130224e-09] [-8.52869109e-12 -1.54320002e-27 -1.13130224e-09] [ 8.52869109e-12 1.54320002e-27 1.13130224e-09] [-8.52869109e-12 -1.54338154e-27 -1.13130224e-09] [ 8.16919005e-10 -1.25418219e-27 -5.67635015e-10] [-8.16919005e-10 1.25418219e-27 5.67635015e-10] [ 8.16919005e-10 -1.25418219e-27 -5.67635015e-10] [-8.16919005e-10 1.25418219e-27 5.67635015e-10] [ 5.17238894e-10 4.37844429e-27 3.42049705e-09] [-5.17238894e-10 -4.37844429e-27 -3.42049705e-09] [ 5.17238894e-10 4.37844429e-27 3.42049705e-09] [-5.17238894e-10 -4.37844429e-27 -3.42049705e-09]] stress = [-1.44108290e-11 -3.79092202e-11 -5.38542959e-11 -2.05882562e-26 -3.32963452e-13 -1.35034244e-28] 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.