element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:22:19 -61.145796 5.549457 BFGS: 1 16:22:19 -61.959729 5.304162 BFGS: 2 16:22:20 -62.737392 5.065828 BFGS: 3 16:22:20 -63.479818 4.834295 BFGS: 4 16:22:20 -64.188013 4.609405 BFGS: 5 16:22:21 -64.862963 4.391001 BFGS: 6 16:22:21 -65.505630 4.178934 BFGS: 7 16:22:21 -66.116953 3.973053 BFGS: 8 16:22:22 -66.697848 3.773214 BFGS: 9 16:22:22 -67.249212 3.579274 BFGS: 10 16:22:22 -67.771919 3.391094 BFGS: 11 16:22:23 -68.266821 3.208535 BFGS: 12 16:22:23 -68.734754 3.031465 BFGS: 13 16:22:24 -69.176529 2.859753 BFGS: 14 16:22:24 -69.592941 2.693270 BFGS: 15 16:22:24 -69.984765 2.531889 BFGS: 16 16:22:25 -70.352757 2.375489 BFGS: 17 16:22:25 -70.697654 2.223947 BFGS: 18 16:22:26 -71.020178 2.077145 BFGS: 19 16:22:26 -71.321029 1.934969 BFGS: 20 16:22:26 -71.600894 1.797303 BFGS: 21 16:22:27 -71.860440 1.664038 BFGS: 22 16:22:27 -72.100320 1.535063 BFGS: 23 16:22:28 -72.321168 1.410273 BFGS: 24 16:22:28 -72.523606 1.289562 BFGS: 25 16:22:29 -72.708236 1.172829 BFGS: 26 16:22:29 -72.875648 1.059971 BFGS: 27 16:22:29 -73.026416 0.950893 BFGS: 28 16:22:30 -73.161100 0.845496 BFGS: 29 16:22:30 -73.280244 0.743686 BFGS: 30 16:22:31 -73.384381 0.645371 BFGS: 31 16:22:31 -73.474026 0.550460 BFGS: 32 16:22:31 -73.549684 0.458864 BFGS: 33 16:22:32 -73.611847 0.370496 BFGS: 34 16:22:32 -73.660990 0.285269 BFGS: 35 16:22:32 -73.697580 0.203101 BFGS: 36 16:22:32 -73.722069 0.123908 BFGS: 37 16:22:33 -73.734897 0.047611 BFGS: 38 16:22:33 -73.737184 0.001432 BFGS: 39 16:22:33 -73.737186 0.000017 BFGS: 40 16:22:34 -73.737186 0.000000 Minimization converged after 40 steps. Maximum force component: 2.9678350998389773e-30 eV/Angstrom Maximum stress component: 7.342610397743357e-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 = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.390583325166739, 1.1813578531274594e-32, -3.4854540168752527e-34], [-1.88136236941105e-33, 5.390583325166739, -6.4356388568604685e-18], [2.9237047100098254e-34, -6.43563885686047e-18, 5.390583325166739]]) forces = [[-3.54368370e-31 -6.64440694e-32 2.54702266e-31] [-4.65108486e-31 -1.19045624e-31 1.55036162e-31] [-2.65776278e-31 -2.48057859e-30 8.85920925e-32] [ 7.94906393e-31 -5.75848601e-31 -6.20144648e-31] [-3.82053399e-31 -9.52364995e-31 1.99332208e-31] [ 1.77184185e-30 2.19265429e-30 -7.97328833e-31] [-1.32888139e-30 8.85920925e-32 6.20144648e-31] [-5.75848601e-31 4.26349445e-31 -8.85920925e-32] [-4.42960463e-31 -6.86588717e-31 9.82818527e-32] [-2.26463537e-30 -1.32888139e-31 -5.75848601e-31] [-5.31552555e-31 8.85920925e-32 8.85920925e-32] [ 8.19476856e-31 -7.75180810e-31 7.62722547e-31] [-3.37757353e-31 3.76516393e-31 2.21480231e-32] [-6.42292671e-31 9.96661041e-31 1.33995540e-30] [ 2.96783510e-30 -1.97671106e-30 -7.53032787e-31] [-4.42960463e-31 8.85920925e-32 8.85920925e-32]] stress = [-7.34261040e-10 -7.34261040e-10 -7.34261040e-10 -1.37553678e-27 3.53482312e-35 -8.71663903e-53] energy per atom = -4.60857414665896 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0