element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 14:29:16 116.220339 83.7729 BFGS: 1 14:29:16 108.008645 80.4799 BFGS: 2 14:29:16 100.119315 77.3018 BFGS: 3 14:29:16 92.435616 74.1818 BFGS: 4 14:29:16 84.597505 70.9404 BFGS: 5 14:29:16 77.314325 67.9347 BFGS: 6 14:29:16 70.448218 65.0975 BFGS: 7 14:29:16 63.880001 62.3705 BFGS: 8 14:29:16 57.571493 59.7359 BFGS: 9 14:29:16 51.505342 57.1864 BFGS: 10 14:29:16 45.669603 54.7171 BFGS: 11 14:29:16 40.053968 52.3242 BFGS: 12 14:29:16 34.648774 50.0038 BFGS: 13 14:29:16 29.444711 47.7524 BFGS: 14 14:29:16 24.432723 45.5665 BFGS: 15 14:29:16 19.603978 43.4425 BFGS: 16 14:29:16 14.949853 41.3770 BFGS: 17 14:29:16 10.461931 39.3666 BFGS: 18 14:29:16 6.132007 37.4078 BFGS: 19 14:29:16 1.952102 35.4974 BFGS: 20 14:29:16 -2.085516 33.6319 BFGS: 21 14:29:16 -5.988293 31.8082 BFGS: 22 14:29:16 -9.763336 30.0229 BFGS: 23 14:29:17 -13.417334 28.2731 BFGS: 24 14:29:17 -16.956442 26.5555 BFGS: 25 14:29:17 -20.386116 24.8676 BFGS: 26 14:29:17 -23.710884 23.2066 BFGS: 27 14:29:17 -26.934023 21.5705 BFGS: 28 14:29:17 -30.057104 19.9578 BFGS: 29 14:29:17 -33.079386 18.3676 BFGS: 30 14:29:17 -35.996984 16.8006 BFGS: 31 14:29:17 -38.801804 15.2586 BFGS: 32 14:29:17 -41.480224 13.7459 BFGS: 33 14:29:17 -44.011629 12.2697 BFGS: 34 14:29:17 -46.372334 10.8397 BFGS: 35 14:29:17 -48.532205 9.4868 BFGS: 36 14:29:17 -50.449438 8.2280 BFGS: 37 14:29:17 -52.052231 7.0537 BFGS: 38 14:29:17 -53.310348 5.9840 BFGS: 39 14:29:17 -54.207608 5.0416 BFGS: 40 14:29:17 -54.754929 4.2368 BFGS: 41 14:29:17 -55.008615 3.5700 BFGS: 42 14:29:17 -55.080020 3.3005 BFGS: 43 14:29:17 -55.152141 2.9716 BFGS: 44 14:29:17 -55.227399 2.7026 BFGS: 45 14:29:17 -55.302859 2.5813 BFGS: 46 14:29:17 -55.379160 2.6454 BFGS: 47 14:29:17 -55.457246 2.6784 BFGS: 48 14:29:17 -55.536911 2.6929 BFGS: 49 14:29:17 -55.617840 2.6950 BFGS: 50 14:29:17 -55.699753 2.6884 BFGS: 51 14:29:17 -55.782414 2.6751 BFGS: 52 14:29:17 -55.865626 2.6566 BFGS: 53 14:29:17 -55.949219 2.6340 BFGS: 54 14:29:17 -56.033046 2.6080 BFGS: 55 14:29:17 -56.116977 2.5792 BFGS: 56 14:29:17 -56.200897 2.5481 BFGS: 57 14:29:17 -56.284706 2.5152 BFGS: 58 14:29:17 -56.368313 2.4806 BFGS: 59 14:29:17 -56.451639 2.4448 BFGS: 60 14:29:17 -56.534615 2.4079 BFGS: 61 14:29:17 -56.617182 2.3702 BFGS: 62 14:29:17 -56.699288 2.3318 BFGS: 63 14:29:17 -56.780891 2.2930 BFGS: 64 14:29:17 -56.861954 2.2538 BFGS: 65 14:29:17 -56.942449 2.2143 BFGS: 66 14:29:17 -57.022353 2.1748 BFGS: 67 14:29:17 -57.101650 2.1352 BFGS: 68 14:29:17 -57.180328 2.0957 BFGS: 69 14:29:17 -57.258382 2.0563 BFGS: 70 14:29:17 -57.335809 2.0172 BFGS: 71 14:29:17 -57.412613 1.9783 BFGS: 72 14:29:17 -57.488799 1.9398 BFGS: 73 14:29:17 -57.564378 1.9017 BFGS: 74 14:29:17 -57.639365 1.8640 BFGS: 75 14:29:17 -57.713775 1.8268 BFGS: 76 14:29:17 -57.787630 1.7901 BFGS: 77 14:29:17 -57.860952 1.7540 BFGS: 78 14:29:17 -57.933767 1.7185 BFGS: 79 14:29:17 -58.006105 1.6835 BFGS: 80 14:29:17 -58.077996 1.6493 BFGS: 81 14:29:17 -58.149474 1.6157 BFGS: 82 14:29:17 -58.220576 1.5827 BFGS: 83 14:29:17 -58.291340 1.5505 BFGS: 84 14:29:17 -58.361808 1.5191 BFGS: 85 14:29:17 -58.432023 1.4884 BFGS: 86 14:29:17 -58.502030 1.4584 BFGS: 87 14:29:17 -58.571876 1.4292 BFGS: 88 14:29:17 -58.641610 1.4008 BFGS: 89 14:29:17 -58.711283 1.3732 BFGS: 90 14:29:17 -58.780948 1.3464 BFGS: 91 14:29:17 -58.850658 1.3204 BFGS: 92 14:29:17 -58.920468 1.2953 BFGS: 93 14:29:17 -58.990432 1.2709 BFGS: 94 14:29:17 -59.060596 1.2474 BFGS: 95 14:29:17 -59.131059 1.2246 BFGS: 96 14:29:17 -59.201932 1.2024 BFGS: 97 14:29:17 -59.273322 1.1806 BFGS: 98 14:29:17 -59.345329 1.1592 BFGS: 99 14:29:17 -59.418054 1.1381 BFGS: 100 14:29:17 -59.491594 1.1591 BFGS: 101 14:29:17 -59.566043 1.1827 BFGS: 102 14:29:17 -59.641496 1.2071 BFGS: 103 14:29:17 -59.718042 1.2324 BFGS: 104 14:29:17 -59.795773 1.2585 BFGS: 105 14:29:17 -59.874776 1.2854 BFGS: 106 14:29:17 -59.955138 1.3131 BFGS: 107 14:29:17 -60.036947 1.3415 BFGS: 108 14:29:17 -60.120285 1.3708 BFGS: 109 14:29:17 -60.205238 1.4008 BFGS: 110 14:29:17 -60.291889 1.4316 BFGS: 111 14:29:17 -60.380318 1.4632 BFGS: 112 14:29:17 -60.470610 1.4956 BFGS: 113 14:29:17 -60.562844 1.5287 BFGS: 114 14:29:17 -60.657104 1.5627 BFGS: 115 14:29:17 -60.753470 1.5974 BFGS: 116 14:29:17 -60.852027 1.6330 BFGS: 117 14:29:17 -60.952859 1.6694 BFGS: 118 14:29:17 -61.056052 1.7066 BFGS: 119 14:29:17 -61.161694 1.7448 BFGS: 120 14:29:17 -61.269876 1.7839 BFGS: 121 14:29:17 -61.380694 1.8239 BFGS: 122 14:29:17 -61.494246 1.8651 BFGS: 123 14:29:17 -61.610634 1.9073 BFGS: 124 14:29:17 -61.729966 1.9507 BFGS: 125 14:29:17 -61.852352 1.9953 BFGS: 126 14:29:17 -61.977909 2.0413 BFGS: 127 14:29:17 -62.106755 2.0885 BFGS: 128 14:29:17 -62.239010 2.1372 BFGS: 129 14:29:17 -62.374796 2.1872 BFGS: 130 14:29:17 -62.514228 2.2385 BFGS: 131 14:29:17 -62.657416 2.2911 BFGS: 132 14:29:17 -62.804455 2.3447 BFGS: 133 14:29:17 -62.955418 2.3990 BFGS: 134 14:29:17 -63.110347 2.4537 BFGS: 135 14:29:17 -63.269236 2.5081 BFGS: 136 14:29:17 -63.432020 2.5614 BFGS: 137 14:29:17 -63.598544 2.6124 BFGS: 138 14:29:17 -63.768544 2.6597 BFGS: 139 14:29:17 -63.941608 2.7013 BFGS: 140 14:29:17 -64.117134 2.7348 BFGS: 141 14:29:17 -64.294275 2.7570 BFGS: 142 14:29:17 -64.471878 2.7640 BFGS: 143 14:29:17 -64.648489 2.7508 BFGS: 144 14:29:17 -64.822652 2.7112 BFGS: 145 14:29:17 -64.992483 2.6377 BFGS: 146 14:29:17 -65.155607 2.5212 BFGS: 147 14:29:17 -65.309101 2.3506 BFGS: 148 14:29:17 -65.449487 2.1131 BFGS: 149 14:29:17 -65.572848 1.7944 BFGS: 150 14:29:17 -65.675265 1.7658 BFGS: 151 14:29:17 -65.754168 1.7634 BFGS: 152 14:29:17 -65.812880 1.7406 BFGS: 153 14:29:17 -65.868558 1.6637 BFGS: 154 14:29:17 -65.967264 1.4375 BFGS: 155 14:29:17 -66.045801 1.1778 BFGS: 156 14:29:17 -66.091973 0.8933 BFGS: 157 14:29:17 -66.099289 0.8380 BFGS: 158 14:29:17 -66.104840 0.8602 BFGS: 159 14:29:17 -66.113971 0.9529 BFGS: 160 14:29:17 -66.130078 1.0444 BFGS: 161 14:29:17 -66.149106 1.1076 BFGS: 162 14:29:17 -66.170633 1.1550 BFGS: 163 14:29:17 -66.193972 1.1927 BFGS: 164 14:29:17 -66.218549 1.2239 BFGS: 165 14:29:18 -66.243777 1.2508 BFGS: 166 14:29:18 -66.270278 1.2739 BFGS: 167 14:29:18 -66.298399 1.2922 BFGS: 168 14:29:18 -66.328305 1.3058 BFGS: 169 14:29:18 -66.360031 1.3147 BFGS: 170 14:29:18 -66.393513 1.3193 BFGS: 171 14:29:18 -66.428615 1.3199 BFGS: 172 14:29:18 -66.465158 1.3167 BFGS: 173 14:29:18 -66.502934 1.3101 BFGS: 174 14:29:18 -66.541724 1.3002 BFGS: 175 14:29:18 -66.581303 1.2874 BFGS: 176 14:29:18 -66.621445 1.2719 BFGS: 177 14:29:18 -66.661930 1.2539 BFGS: 178 14:29:18 -66.702545 1.2337 BFGS: 179 14:29:18 -66.743080 1.2116 BFGS: 180 14:29:18 -66.783325 1.1879 BFGS: 181 14:29:18 -66.823045 1.1632 BFGS: 182 14:29:18 -66.861825 1.1390 BFGS: 183 14:29:18 -66.901166 1.1072 BFGS: 184 14:29:18 -66.941581 1.0689 BFGS: 185 14:29:18 -66.983399 1.0190 BFGS: 186 14:29:18 -67.027345 0.9516 BFGS: 187 14:29:18 -67.074454 0.8517 BFGS: 188 14:29:18 -67.125881 0.6776 BFGS: 189 14:29:18 -67.170253 0.6357 BFGS: 190 14:29:18 -67.187439 0.7153 BFGS: 191 14:29:18 -67.217308 0.6695 BFGS: 192 14:29:18 -67.244514 0.6328 BFGS: 193 14:29:18 -67.270405 0.6060 BFGS: 194 14:29:18 -67.295230 0.5774 BFGS: 195 14:29:18 -67.319028 0.5495 BFGS: 196 14:29:18 -67.341774 0.5202 BFGS: 197 14:29:18 -67.363438 0.4904 BFGS: 198 14:29:18 -67.383980 0.4596 BFGS: 199 14:29:18 -67.403361 0.4282 BFGS: 200 14:29:18 -67.421541 0.3959 BFGS: 201 14:29:18 -67.438482 0.3629 BFGS: 202 14:29:18 -67.454141 0.3292 BFGS: 203 14:29:18 -67.468478 0.2950 BFGS: 204 14:29:18 -67.481452 0.2602 BFGS: 205 14:29:18 -67.493023 0.2250 BFGS: 206 14:29:18 -67.503149 0.1895 BFGS: 207 14:29:18 -67.511789 0.1578 BFGS: 208 14:29:18 -67.518903 0.1279 BFGS: 209 14:29:18 -67.524449 0.0969 BFGS: 210 14:29:18 -67.528389 0.0648 BFGS: 211 14:29:18 -67.530684 0.0312 BFGS: 212 14:29:18 -67.531319 0.0057 BFGS: 213 14:29:18 -67.531321 0.0008 BFGS: 214 14:29:18 -67.531321 0.0002 BFGS: 215 14:29:18 -67.531321 0.0001 BFGS: 216 14:29:18 -67.531321 0.0000 BFGS: 217 14:29:18 -67.531321 0.0000 BFGS: 218 14:29:18 -67.531321 0.0000 Minimization converged after 218 steps. Maximum force component: 7.812136604279375e-09 eV/Angstrom Maximum stress component: 2.988415591429684e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.25 ] [0. 0. 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33333333 0.66666667 0.82933994] [0.66666667 0.33333333 0.32933994] [0.66666667 0.33333333 0.17066006] [0.33333333 0.66666667 0.67066006] [0.33333333 0.66666667 0.18728468] [0.66666667 0.33333333 0.68728468] [0.66666667 0.33333333 0.81271532] [0.33333333 0.66666667 0.31271532]] cellpar = Cell([[2.9502953218423964, 9.878855257653852e-17, 6.6290066279305384e-15], [-1.4751476609211982, 2.5550306973819037, 8.105949721303548e-15], [4.2507651278799644e-14, 1.2760041328194263e-13, 27.366269791644775]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.87895440e-31 -6.71854610e-31 4.49753758e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.87895440e-31 -6.71854610e-31 -3.87461033e-45] [ 9.76227761e-24 2.93045848e-23 6.28491048e-09] [ 9.76225200e-24 2.93045862e-23 6.28491048e-09] [-9.76227295e-24 -2.93045768e-23 -6.28491048e-09] [-9.76225278e-24 -2.93045902e-23 -6.28491048e-09] [ 1.21344830e-23 3.64255684e-23 7.81213660e-09] [ 1.21344877e-23 3.64255604e-23 7.81213660e-09] [-1.21344830e-23 -3.64255684e-23 -7.81213660e-09] [-1.21344846e-23 -3.64255657e-23 -7.81213660e-09]] stress = [-2.98841559e-10 -2.98841559e-10 -4.61855171e-12 1.41404928e-24 4.74563911e-25 -2.88037691e-24] energy per atom = -5.62761011620784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0