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 15:04:09 -61.145796 5.549457 BFGS: 1 15:04:09 -61.959729 5.304162 BFGS: 2 15:04:09 -62.737392 5.065828 BFGS: 3 15:04:09 -63.479818 4.834295 BFGS: 4 15:04:09 -64.188013 4.609405 BFGS: 5 15:04:09 -64.862963 4.391001 BFGS: 6 15:04:09 -65.505630 4.178934 BFGS: 7 15:04:09 -66.116953 3.973053 BFGS: 8 15:04:09 -66.697848 3.773214 BFGS: 9 15:04:09 -67.249212 3.579274 BFGS: 10 15:04:09 -67.771919 3.391094 BFGS: 11 15:04:09 -68.266821 3.208535 BFGS: 12 15:04:09 -68.734754 3.031465 BFGS: 13 15:04:09 -69.176529 2.859753 BFGS: 14 15:04:09 -69.592941 2.693270 BFGS: 15 15:04:09 -69.984765 2.531889 BFGS: 16 15:04:09 -70.352757 2.375489 BFGS: 17 15:04:09 -70.697654 2.223947 BFGS: 18 15:04:10 -71.020178 2.077145 BFGS: 19 15:04:10 -71.321029 1.934969 BFGS: 20 15:04:10 -71.600894 1.797303 BFGS: 21 15:04:10 -71.860440 1.664038 BFGS: 22 15:04:10 -72.100320 1.535063 BFGS: 23 15:04:10 -72.321168 1.410273 BFGS: 24 15:04:10 -72.523606 1.289562 BFGS: 25 15:04:10 -72.708236 1.172829 BFGS: 26 15:04:10 -72.875648 1.059971 BFGS: 27 15:04:10 -73.026416 0.950893 BFGS: 28 15:04:10 -73.161100 0.845496 BFGS: 29 15:04:10 -73.280244 0.743686 BFGS: 30 15:04:10 -73.384381 0.645371 BFGS: 31 15:04:10 -73.474026 0.550460 BFGS: 32 15:04:10 -73.549684 0.458864 BFGS: 33 15:04:10 -73.611847 0.370496 BFGS: 34 15:04:10 -73.660990 0.285269 BFGS: 35 15:04:10 -73.697580 0.203101 BFGS: 36 15:04:10 -73.722069 0.123908 BFGS: 37 15:04:10 -73.734897 0.047611 BFGS: 38 15:04:10 -73.737184 0.001432 BFGS: 39 15:04:10 -73.737186 0.000017 BFGS: 40 15:04:10 -73.737186 0.000000 Minimization converged after 40 steps. Maximum force component: 5.647745898947307e-31 eV/Angstrom Maximum stress component: 7.342615113400501e-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([[5.390583325166738, -4.2216883792447865e-34, 3.686466576743682e-33], [1.5088907943728178e-32, 5.390583325166738, -4.79753713894475e-18], [-3.664945807230488e-33, -4.797537138944742e-18, 5.390583325166738]]) forces = [[-7.75180810e-32 1.10740116e-32 4.42960463e-32] [-1.60573168e-31 -5.53700578e-32 -1.10740116e-32] [ 4.54034474e-31 -3.43294359e-31 2.87924301e-31] [ 1.10740116e-32 2.21480231e-32 -1.16277121e-31] [ 1.55036162e-31 7.88456144e-50 -8.85920925e-32] [-4.54034474e-31 3.10072324e-31 -1.10740116e-31] [-9.96661041e-32 2.21480231e-32 5.53700578e-32] [ 6.64440694e-32 -6.64440694e-32 -1.10740116e-32] [ 3.32220347e-32 5.53700578e-32 -1.55036162e-31] [ 4.42960463e-31 -1.10740116e-32 5.64774590e-31] [-2.43628254e-31 -1.55036162e-31 -5.53700578e-32] [ 7.75180810e-32 6.64440694e-32 -1.10740116e-31] [-1.32888139e-31 1.10740116e-32 2.21480231e-32] [-7.19810752e-32 -4.98330520e-31 6.64440694e-32] [-3.87590405e-31 4.42960463e-32 4.65108486e-31] [ 2.08572122e-64 6.64440694e-32 -3.32220347e-32]] stress = [-7.34261511e-10 -7.34261511e-10 -7.34261511e-10 -1.56143381e-29 3.53482312e-35 -2.79307830e-53] energy per atom = -4.608574146658965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0