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 14:31:49 -88.386678 2.2824 BFGS: 1 14:31:49 -87.927643 9.8077 BFGS: 2 14:31:49 -88.408644 1.7578 BFGS: 3 14:31:49 -88.166899 5.8931 BFGS: 4 14:31:49 -88.432398 0.2669 BFGS: 5 14:31:49 -88.433325 0.2205 BFGS: 6 14:31:49 -88.435636 0.1975 BFGS: 7 14:31:49 -88.437708 0.2689 BFGS: 8 14:31:49 -88.439514 0.1819 BFGS: 9 14:31:49 -88.439938 0.0510 BFGS: 10 14:31:49 -88.439976 0.0089 BFGS: 11 14:31:49 -88.439980 0.0091 BFGS: 12 14:31:49 -88.439986 0.0080 BFGS: 13 14:31:49 -88.439993 0.0097 BFGS: 14 14:31:49 -88.439998 0.0062 BFGS: 15 14:31:49 -88.440000 0.0017 BFGS: 16 14:31:49 -88.440000 0.0001 BFGS: 17 14:31:49 -88.440000 0.0000 BFGS: 18 14:31:49 -88.440000 0.0000 BFGS: 19 14:31:49 -88.440000 0.0000 BFGS: 20 14:31:49 -88.440000 0.0000 Minimization converged after 20 steps. Maximum force component: 6.315352685248854e-10 eV/Angstrom Maximum stress component: 7.316285941389609e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.32888634e-35 2.58290394e-35 1.87500000e-01] [0.00000000e+00 3.03363571e-35 6.87500000e-01] [1.01128641e-35 1.03995106e-34 8.12500000e-01] [4.08121731e-35 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([[2.522249887083873, -2.1213644300435317e-19, 1.6761881741171647e-35], [-1.2611249435419365, 2.1843324769070662, 3.348097668438111e-35], [8.884921210776001e-35, 2.532524086743801e-34, 12.3564504542443]]) forces = [[-2.81874780e-30 2.58470174e-30 -4.95300689e-10] [ 1.32646955e-30 -1.01515780e-44 -4.95300689e-10] [ 1.32646955e-30 -2.29751266e-30 4.95300689e-10] [-2.65293911e-30 2.29751266e-30 4.95300689e-10] [ 4.64264343e-30 -3.44626899e-30 -6.17266238e-10] [-1.32646955e-30 2.29751266e-30 -6.17266238e-10] [-3.31617388e-30 1.14875633e-30 6.17266238e-10] [ 9.28528687e-30 -2.29751266e-30 6.17266238e-10] [-4.64264343e-30 1.14875633e-30 6.31535269e-10] [ 4.97426082e-30 -5.74378165e-31 6.31535269e-10] [ 6.63234776e-30 -2.29751266e-30 -6.31535269e-10] [-1.32646955e-30 2.29751266e-30 -6.31535269e-10]] stress = [ 9.60762346e-12 9.60762346e-12 -7.31628594e-11 -9.74241676e-33 -1.68743608e-32 4.94274490e-29] energy per atom = -7.369999999995964 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0