element(s): ['C', 'Si'] AFLOW prototype label: A2B_tP6_131_i_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1802', '2.1648324', '0.59917023'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0.5 0.59917023] [0. 0. 0.25 ]] spacegroup = 131 cell = [[3.1802, 0, 0], [0, 3.1802, 0], [0, 0, 6.8846]] ========================================= Step Time Energy fmax BFGS: 0 16:25:59 -39.145626 1.422919 BFGS: 1 16:25:59 -39.205720 1.188222 BFGS: 2 16:25:59 -39.296507 1.143919 BFGS: 3 16:25:59 -39.433247 1.018269 BFGS: 4 16:25:59 -39.547867 0.876635 BFGS: 5 16:25:59 -39.642860 0.726424 BFGS: 6 16:25:59 -39.718637 0.570152 BFGS: 7 16:25:59 -39.775151 0.408551 BFGS: 8 16:25:59 -39.812234 0.241684 BFGS: 9 16:25:59 -39.829667 0.069308 BFGS: 10 16:25:59 -39.831087 0.010655 BFGS: 11 16:25:59 -39.831089 0.009564 BFGS: 12 16:25:59 -39.831095 0.004071 BFGS: 13 16:25:59 -39.831098 0.001567 BFGS: 14 16:25:59 -39.831098 0.000274 BFGS: 15 16:25:59 -39.831098 0.000065 BFGS: 16 16:25:59 -39.831098 0.000004 BFGS: 17 16:25:59 -39.831098 0.000000 BFGS: 18 16:25:59 -39.831098 0.000000 Minimization converged after 18 steps. Maximum force component: 1.0537258999382412e-10 eV/Angstrom Maximum stress component: 1.2410819299641266e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si'] basis = [[0.00000000e+00 5.00000000e-01 5.99748942e-01] [5.00000000e-01 0.00000000e+00 9.97489425e-02] [0.00000000e+00 5.00000000e-01 4.00251058e-01] [5.00000000e-01 0.00000000e+00 9.00251058e-01] [5.87747226e-36 0.00000000e+00 2.50000000e-01] [2.23527601e-35 4.16490389e-33 7.50000000e-01]] cellpar = Cell([[2.959480453742444, 6.922271941113983e-36, 5.258174836610361e-32], [5.256909994634534e-36, 2.9594804537424437, 5.0291663502700613e-17], [1.3416672327559565e-32, 1.0982885066684251e-16, 6.6254794909730155]]) forces = [[ 3.98982642e-33 1.74700989e-27 1.05372590e-10] [-1.09435239e-31 1.74673402e-27 1.05372590e-10] [-3.41985122e-33 -1.74687994e-27 -1.05372590e-10] [-2.73588097e-32 -1.74673402e-27 -1.05372590e-10] [-3.64784130e-32 -8.53235892e-68 -6.48120088e-64] [ 1.27674445e-31 -5.47176194e-32 -9.29838919e-49]] stress = [-1.24108193e-10 -1.24108193e-10 -6.50900958e-11 -6.08436954e-26 -1.25723848e-33 -9.37456205e-49] energy per atom = -6.638516407246983 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0