element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 15:53:54 -55.683436 0.993359 BFGS: 1 15:53:54 -55.710035 0.888583 BFGS: 2 15:53:54 -55.780532 0.530517 BFGS: 3 15:53:54 -55.816294 0.191126 BFGS: 4 15:53:54 -55.821814 0.008104 BFGS: 5 15:53:54 -55.821823 0.000534 BFGS: 6 15:53:54 -55.821823 0.000382 BFGS: 7 15:53:54 -55.821823 0.000402 BFGS: 8 15:53:54 -55.821823 0.000302 BFGS: 9 15:53:54 -55.821823 0.000125 BFGS: 10 15:53:54 -55.821823 0.000034 BFGS: 11 15:53:54 -55.821823 0.000005 BFGS: 12 15:53:54 -55.821823 0.000000 BFGS: 13 15:53:54 -55.821823 0.000000 BFGS: 14 15:53:54 -55.821823 0.000000 Minimization converged after 14 steps. Maximum force component: 1.7571392951776235e-10 eV/Angstrom Maximum stress component: 6.236762634130197e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16666667e-01 2.49545170e-01] [0.00000000e+00 8.33333333e-02 2.49545170e-01] [7.10110473e-34 9.16666667e-01 7.50454830e-01] [1.42340617e-33 5.83333333e-01 7.50454830e-01] [5.00000000e-01 9.16666667e-01 2.49545170e-01] [5.00000000e-01 5.83333333e-01 2.49545170e-01] [5.00000000e-01 4.16666667e-01 7.50454830e-01] [5.00000000e-01 8.33333333e-02 7.50454830e-01]] cellpar = Cell([[2.5119340524527285, 6.755642575783404e-40, 0.0], [-5.855188253452506e-40, 4.350797404162236, 0.0], [0.0, 0.0, 8.228799999999998]]) forces = [[ 2.36471166e-50 -1.75713930e-10 0.00000000e+00] [ 1.54809888e-31 1.75713930e-10 0.00000000e+00] [-2.47695821e-31 -1.75713930e-10 0.00000000e+00] [ 1.85771866e-31 1.75713930e-10 0.00000000e+00] [-1.23847911e-31 -1.75713930e-10 0.00000000e+00] [ 2.47695821e-31 1.75713930e-10 0.00000000e+00] [-2.47695821e-31 -1.75713930e-10 0.00000000e+00] [ 2.47695821e-31 1.75713930e-10 0.00000000e+00]] stress = [-6.23676263e-11 -1.73268551e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00 -2.25565856e-33] energy per atom = -6.977727887566367 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0