element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 17:48:12 -88.386678 2.282365 BFGS: 1 17:48:12 -87.927643 9.807690 BFGS: 2 17:48:12 -88.408644 1.757758 BFGS: 3 17:48:12 -88.166899 5.893093 BFGS: 4 17:48:12 -88.432398 0.266943 BFGS: 5 17:48:12 -88.433325 0.220512 BFGS: 6 17:48:12 -88.435636 0.197503 BFGS: 7 17:48:12 -88.437708 0.268873 BFGS: 8 17:48:12 -88.439514 0.181934 BFGS: 9 17:48:12 -88.439938 0.051024 BFGS: 10 17:48:12 -88.439976 0.008907 BFGS: 11 17:48:12 -88.439980 0.009064 BFGS: 12 17:48:12 -88.439986 0.008015 BFGS: 13 17:48:12 -88.439993 0.009655 BFGS: 14 17:48:12 -88.439998 0.006216 BFGS: 15 17:48:12 -88.440000 0.001656 BFGS: 16 17:48:12 -88.440000 0.000120 BFGS: 17 17:48:12 -88.440000 0.000009 BFGS: 18 17:48:12 -88.440000 0.000001 BFGS: 19 17:48:12 -88.440000 0.000000 BFGS: 20 17:48:12 -88.440000 0.000000 Minimization converged after 20 steps. Maximum force component: 6.315979961257766e-10 eV/Angstrom Maximum stress component: 7.316508613412029e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.30795086e-35 0.00000000e+00 1.87500000e-01] [5.94803298e-36 4.90566662e-36 6.87500000e-01] [1.52950028e-34 0.00000000e+00 8.12500000e-01] [0.00000000e+00 0.00000000e+00 3.12500000e-01] [3.33333333e-01 6.66666667e-01 5.20833333e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-02] [6.66666667e-01 3.33333333e-01 4.79166667e-01] [3.33333333e-01 6.66666667e-01 9.79166667e-01] [3.33333333e-01 6.66666667e-01 6.45833333e-01] [6.66666667e-01 3.33333333e-01 1.45833333e-01] [6.66666667e-01 3.33333333e-01 3.54166667e-01] [3.33333333e-01 6.66666667e-01 8.54166667e-01]] cellpar = Cell([[2.5222498870838717, -6.319170827354893e-21, 5.840177194706277e-37], [-1.2611249435419358, 2.1843324769070653, 7.002641171059951e-37], [1.0445392078541388e-36, 5.288493261552533e-36, 12.3564504542443]]) forces = [[-9.94852165e-31 5.74378165e-31 -4.95364305e-10] [ 9.94852165e-31 -5.74378165e-31 -4.95364305e-10] [ 2.65293911e-30 2.12006569e-46 4.95364305e-10] [-3.31617388e-30 2.29751266e-30 4.95364305e-10] [-6.63234776e-31 -1.14875633e-30 -6.17230711e-10] [-3.04155323e-30 -1.62441325e-30 -6.17230711e-10] [ 6.74233482e-47 2.29751266e-30 6.17230711e-10] [ 3.93795648e-31 1.61543859e-30 6.17230711e-10] [-1.32646955e-30 1.14875633e-30 6.31597996e-10] [ 3.31617388e-30 -5.74378165e-31 6.31597996e-10] [ 2.48713041e-30 -3.15907991e-30 -6.31597996e-10] [-2.65293911e-30 -2.70313844e-46 -6.31597996e-10]] stress = [ 9.60477512e-12 9.60477512e-12 -7.31650861e-11 1.33958230e-32 6.32788531e-33 1.31362633e-27] energy per atom = -7.369999999995965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0