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 16:14:27 -108.770489 8.2047 BFGS: 1 16:14:27 -111.106127 3.5095 BFGS: 2 16:14:27 -111.966009 1.0882 BFGS: 3 16:14:27 -112.205891 1.1966 BFGS: 4 16:14:27 -112.426624 1.3797 BFGS: 5 16:14:27 -112.679315 1.5540 BFGS: 6 16:14:27 -112.926198 1.6854 BFGS: 7 16:14:27 -113.139762 1.9190 BFGS: 8 16:14:27 -113.299548 2.1483 BFGS: 9 16:14:27 -113.380630 3.0376 BFGS: 10 16:14:27 -113.648583 1.4925 BFGS: 11 16:14:27 -113.783211 1.4128 BFGS: 12 16:14:27 -113.888158 1.3453 BFGS: 13 16:14:27 -113.976302 1.2820 BFGS: 14 16:14:27 -114.056010 1.2195 BFGS: 15 16:14:27 -114.128982 1.1599 BFGS: 16 16:14:27 -114.197649 1.1009 BFGS: 17 16:14:27 -114.261988 1.0454 BFGS: 18 16:14:27 -114.323147 0.9916 BFGS: 19 16:14:27 -114.380736 0.9418 BFGS: 20 16:14:27 -114.435352 0.8948 BFGS: 21 16:14:27 -114.486657 0.8525 BFGS: 22 16:14:27 -114.534979 0.8142 BFGS: 23 16:14:27 -114.580151 0.7813 BFGS: 24 16:14:27 -114.622404 0.7533 BFGS: 25 16:14:27 -114.661739 0.7310 BFGS: 26 16:14:27 -114.698377 0.7138 BFGS: 27 16:14:27 -114.732446 0.7021 BFGS: 28 16:14:27 -114.764188 0.6952 BFGS: 29 16:14:27 -114.793805 0.6927 BFGS: 30 16:14:27 -114.821554 0.6940 BFGS: 31 16:14:27 -114.847672 0.6986 BFGS: 32 16:14:27 -114.872412 0.7057 BFGS: 33 16:14:27 -114.896008 0.7149 BFGS: 34 16:14:27 -114.918687 0.7255 BFGS: 35 16:14:27 -114.940654 0.7372 BFGS: 36 16:14:27 -114.962091 0.7496 BFGS: 37 16:14:27 -114.983155 0.7624 BFGS: 38 16:14:27 -115.003979 0.7754 BFGS: 39 16:14:27 -115.024669 0.7885 BFGS: 40 16:14:27 -115.045309 0.8014 BFGS: 41 16:14:27 -115.065965 0.8142 BFGS: 42 16:14:27 -115.086683 0.8266 BFGS: 43 16:14:27 -115.107496 0.8386 BFGS: 44 16:14:27 -115.128428 0.8503 BFGS: 45 16:14:27 -115.149492 0.8614 BFGS: 46 16:14:27 -115.170694 0.8720 BFGS: 47 16:14:27 -115.192035 0.8821 BFGS: 48 16:14:27 -115.213515 0.8916 BFGS: 49 16:14:27 -115.235128 0.9005 BFGS: 50 16:14:27 -115.256866 0.9089 BFGS: 51 16:14:27 -115.278719 0.9186 BFGS: 52 16:14:27 -115.300653 0.9353 BFGS: 53 16:14:27 -115.322912 0.9411 BFGS: 54 16:14:27 -115.345216 0.9501 BFGS: 55 16:14:27 -115.367798 0.9553 BFGS: 56 16:14:27 -115.390482 0.9616 BFGS: 57 16:14:27 -115.413350 0.9660 BFGS: 58 16:14:27 -115.436324 0.9704 BFGS: 59 16:14:27 -115.459426 0.9738 BFGS: 60 16:14:27 -115.482617 0.9768 BFGS: 61 16:14:27 -115.505898 0.9791 BFGS: 62 16:14:27 -115.529248 0.9808 BFGS: 63 16:14:27 -115.552661 0.9819 BFGS: 64 16:14:27 -115.576122 0.9825 BFGS: 65 16:14:27 -115.599624 0.9826 BFGS: 66 16:14:27 -115.623157 0.9822 BFGS: 67 16:14:27 -115.646712 0.9813 BFGS: 68 16:14:27 -115.670281 0.9800 BFGS: 69 16:14:27 -115.693857 0.9782 BFGS: 70 16:14:27 -115.717432 0.9760 BFGS: 71 16:14:27 -115.741001 0.9733 BFGS: 72 16:14:27 -115.764555 0.9703 BFGS: 73 16:14:27 -115.788089 0.9669 BFGS: 74 16:14:27 -115.811598 0.9714 BFGS: 75 16:14:27 -115.835076 0.9823 BFGS: 76 16:14:27 -115.858517 0.9929 BFGS: 77 16:14:27 -115.881917 1.0033 BFGS: 78 16:14:27 -115.905272 1.0135 BFGS: 79 16:14:27 -115.928577 1.0234 BFGS: 80 16:14:27 -115.951828 1.0330 BFGS: 81 16:14:27 -115.975022 1.0425 BFGS: 82 16:14:27 -115.998156 1.0518 BFGS: 83 16:14:27 -116.021229 1.0610 BFGS: 84 16:14:27 -116.044236 1.0699 BFGS: 85 16:14:27 -116.067179 1.0788 BFGS: 86 16:14:27 -116.090055 1.0875 BFGS: 87 16:14:27 -116.112869 1.0962 BFGS: 88 16:14:27 -116.135620 1.1048 BFGS: 89 16:14:27 -116.158316 1.1134 BFGS: 90 16:14:27 -116.180964 1.1221 BFGS: 91 16:14:27 -116.203591 1.1308 BFGS: 92 16:14:27 -116.226218 1.1396 BFGS: 93 16:14:27 -116.248877 1.1485 BFGS: 94 16:14:27 -116.271586 1.1573 BFGS: 95 16:14:27 -116.294386 1.1661 BFGS: 96 16:14:27 -116.317292 1.1747 BFGS: 97 16:14:27 -116.340364 1.1833 BFGS: 98 16:14:27 -116.363611 1.1916 BFGS: 99 16:14:27 -116.387125 1.1999 BFGS: 100 16:14:27 -116.410890 1.2075 BFGS: 101 16:14:27 -116.435078 1.2156 BFGS: 102 16:14:27 -116.459568 1.2218 BFGS: 103 16:14:27 -116.484890 1.2319 BFGS: 104 16:14:27 -116.510224 1.2418 BFGS: 105 16:14:27 -116.535913 1.2513 BFGS: 106 16:14:27 -116.562300 1.2599 BFGS: 107 16:14:27 -116.589653 1.2675 BFGS: 108 16:14:27 -116.618236 1.2739 BFGS: 109 16:14:27 -116.648324 1.2791 BFGS: 110 16:14:27 -116.680293 1.2831 BFGS: 111 16:14:27 -116.714674 1.2857 BFGS: 112 16:14:27 -116.752312 1.2869 BFGS: 113 16:14:27 -116.794597 1.2863 BFGS: 114 16:14:27 -116.843959 1.2835 BFGS: 115 16:14:27 -116.904521 1.2772 BFGS: 116 16:14:27 -116.980302 1.2660 BFGS: 117 16:14:27 -117.062731 1.2471 BFGS: 118 16:14:27 -117.134684 1.2187 BFGS: 119 16:14:27 -117.191528 1.1796 BFGS: 120 16:14:27 -117.237591 1.1287 BFGS: 121 16:14:27 -117.276332 1.0728 BFGS: 122 16:14:27 -117.309979 1.0113 BFGS: 123 16:14:27 -117.339943 0.9493 BFGS: 124 16:14:27 -117.367369 0.8854 BFGS: 125 16:14:27 -117.392960 0.8236 BFGS: 126 16:14:27 -117.417240 0.7624 BFGS: 127 16:14:27 -117.440519 0.7044 BFGS: 128 16:14:27 -117.463073 0.6676 BFGS: 129 16:14:27 -117.485020 0.7129 BFGS: 130 16:14:27 -117.506465 0.7486 BFGS: 131 16:14:27 -117.527482 0.7792 BFGS: 132 16:14:27 -117.548133 0.8030 BFGS: 133 16:14:27 -117.568467 0.8228 BFGS: 134 16:14:27 -117.588527 0.8379 BFGS: 135 16:14:27 -117.608350 0.8501 BFGS: 136 16:14:27 -117.627974 0.8593 BFGS: 137 16:14:27 -117.647432 0.8667 BFGS: 138 16:14:27 -117.666755 0.8721 BFGS: 139 16:14:27 -117.685972 0.8763 BFGS: 140 16:14:27 -117.705106 0.8792 BFGS: 141 16:14:27 -117.724178 0.8812 BFGS: 142 16:14:27 -117.743196 0.8820 BFGS: 143 16:14:27 -117.762166 0.8818 BFGS: 144 16:14:27 -117.781082 0.8802 BFGS: 145 16:14:27 -117.799930 0.8772 BFGS: 146 16:14:27 -117.818688 0.8725 BFGS: 147 16:14:27 -117.837324 0.8657 BFGS: 148 16:14:27 -117.855803 0.8567 BFGS: 149 16:14:27 -117.874079 0.8453 BFGS: 150 16:14:27 -117.892106 0.8312 BFGS: 151 16:14:27 -117.909833 0.8143 BFGS: 152 16:14:27 -117.927220 0.8013 BFGS: 153 16:14:27 -117.944388 0.7865 BFGS: 154 16:14:27 -117.961302 0.7682 BFGS: 155 16:14:27 -117.977899 0.7472 BFGS: 156 16:14:27 -117.994120 0.7233 BFGS: 157 16:14:27 -118.009912 0.6971 BFGS: 158 16:14:27 -118.025224 0.6684 BFGS: 159 16:14:27 -118.040011 0.6374 BFGS: 160 16:14:27 -118.054229 0.6042 BFGS: 161 16:14:27 -118.067839 0.5690 BFGS: 162 16:14:27 -118.080804 0.5316 BFGS: 163 16:14:27 -118.093095 0.4924 BFGS: 164 16:14:27 -118.104685 0.4512 BFGS: 165 16:14:27 -118.115555 0.4082 BFGS: 166 16:14:27 -118.125692 0.3829 BFGS: 167 16:14:27 -118.135092 0.3949 BFGS: 168 16:14:27 -118.143758 0.4060 BFGS: 169 16:14:27 -118.151703 0.4164 BFGS: 170 16:14:27 -118.158951 0.4260 BFGS: 171 16:14:27 -118.165535 0.4347 BFGS: 172 16:14:27 -118.171500 0.4424 BFGS: 173 16:14:28 -118.176899 0.4491 BFGS: 174 16:14:28 -118.181783 0.4549 BFGS: 175 16:14:28 -118.186200 0.4597 BFGS: 176 16:14:28 -118.190253 0.4636 BFGS: 177 16:14:28 -118.194093 0.4667 BFGS: 178 16:14:28 -118.197880 0.4691 BFGS: 179 16:14:28 -118.201737 0.4713 BFGS: 180 16:14:28 -118.205721 0.4734 BFGS: 181 16:14:28 -118.209802 0.4756 BFGS: 182 16:14:28 -118.214761 0.4773 BFGS: 183 16:14:28 -118.221344 0.4789 BFGS: 184 16:14:28 -118.229448 0.4784 BFGS: 185 16:14:28 -118.236741 0.4790 BFGS: 186 16:14:28 -118.240913 0.4767 BFGS: 187 16:14:28 -118.244092 0.4682 BFGS: 188 16:14:28 -118.252051 0.4413 BFGS: 189 16:14:28 -118.260080 0.4100 BFGS: 190 16:14:28 -118.267783 0.3781 BFGS: 191 16:14:28 -118.275180 0.3737 BFGS: 192 16:14:28 -118.282092 0.3883 BFGS: 193 16:14:28 -118.288619 0.3927 BFGS: 194 16:14:28 -118.294621 0.3930 BFGS: 195 16:14:28 -118.300190 0.3973 BFGS: 196 16:14:28 -118.305217 0.3922 BFGS: 197 16:14:28 -118.309791 0.3852 BFGS: 198 16:14:28 -118.313842 0.3698 BFGS: 199 16:14:28 -118.317456 0.3521 BFGS: 200 16:14:28 -118.320597 0.3272 BFGS: 201 16:14:28 -118.323344 0.3026 BFGS: 202 16:14:28 -118.325683 0.2925 BFGS: 203 16:14:28 -118.327681 0.2785 BFGS: 204 16:14:28 -118.329341 0.2601 BFGS: 205 16:14:28 -118.330731 0.2413 BFGS: 206 16:14:28 -118.331881 0.2267 BFGS: 207 16:14:28 -118.332888 0.2231 BFGS: 208 16:14:28 -118.333823 0.2196 BFGS: 209 16:14:28 -118.334804 0.2160 BFGS: 210 16:14:28 -118.335887 0.2128 BFGS: 211 16:14:28 -118.337140 0.2096 BFGS: 212 16:14:28 -118.338556 0.2184 BFGS: 213 16:14:28 -118.340152 0.2342 BFGS: 214 16:14:28 -118.341890 0.2455 BFGS: 215 16:14:28 -118.343758 0.2589 BFGS: 216 16:14:28 -118.345700 0.2680 BFGS: 217 16:14:28 -118.347683 0.2779 BFGS: 218 16:14:28 -118.349635 0.2848 BFGS: 219 16:14:28 -118.351518 0.2931 BFGS: 220 16:14:28 -118.353267 0.3009 BFGS: 221 16:14:28 -118.354893 0.3158 BFGS: 222 16:14:28 -118.356077 0.3378 BFGS: 223 16:14:28 -118.357636 0.3531 BFGS: 224 16:14:28 -118.359771 0.3661 BFGS: 225 16:14:28 -118.361655 0.3751 BFGS: 226 16:14:28 -118.363683 0.3829 BFGS: 227 16:14:28 -118.365896 0.3853 BFGS: 228 16:14:28 -118.368349 0.3859 BFGS: 229 16:14:28 -118.371036 0.3830 BFGS: 230 16:14:28 -118.373968 0.3777 BFGS: 231 16:14:28 -118.377128 0.3691 BFGS: 232 16:14:28 -118.380502 0.3576 BFGS: 233 16:14:28 -118.384059 0.3425 BFGS: 234 16:14:28 -118.387766 0.3237 BFGS: 235 16:14:28 -118.391571 0.3010 BFGS: 236 16:14:28 -118.395414 0.2741 BFGS: 237 16:14:28 -118.399216 0.2431 BFGS: 238 16:14:28 -118.402881 0.2079 BFGS: 239 16:14:28 -118.406284 0.1696 BFGS: 240 16:14:28 -118.409257 0.1457 BFGS: 241 16:14:28 -118.411544 0.1218 BFGS: 242 16:14:28 -118.412517 0.1010 BFGS: 243 16:14:28 -118.412867 0.0882 BFGS: 244 16:14:28 -118.413470 0.0486 BFGS: 245 16:14:28 -118.413608 0.0386 BFGS: 246 16:14:28 -118.413734 0.0399 BFGS: 247 16:14:28 -118.413857 0.0378 BFGS: 248 16:14:28 -118.413961 0.0367 BFGS: 249 16:14:28 -118.413992 0.0252 BFGS: 250 16:14:28 -118.414001 0.0189 BFGS: 251 16:14:28 -118.414008 0.0122 BFGS: 252 16:14:28 -118.414019 0.0059 BFGS: 253 16:14:28 -118.414027 0.0055 BFGS: 254 16:14:28 -118.414029 0.0033 BFGS: 255 16:14:28 -118.414029 0.0020 BFGS: 256 16:14:28 -118.414029 0.0009 BFGS: 257 16:14:28 -118.414029 0.0004 BFGS: 258 16:14:28 -118.414029 0.0001 BFGS: 259 16:14:28 -118.414029 0.0000 BFGS: 260 16:14:28 -118.414029 0.0000 BFGS: 261 16:14:28 -118.414029 0.0000 BFGS: 262 16:14:28 -118.414029 0.0000 BFGS: 263 16:14:28 -118.414029 0.0000 BFGS: 264 16:14:28 -118.414029 0.0000 BFGS: 265 16:14:28 -118.414029 0.0000 BFGS: 266 16:14:28 -118.414029 0.0000 BFGS: 267 16:14:28 -118.414029 0.0000 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.