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_001 ==== 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 09:43:05 -55.683436 0.993359 BFGS: 1 09:43:05 -55.710035 0.888583 BFGS: 2 09:43:05 -55.780532 0.530517 BFGS: 3 09:43:05 -55.816294 0.191126 BFGS: 4 09:43:05 -55.821814 0.008104 BFGS: 5 09:43:05 -55.821823 0.000534 BFGS: 6 09:43:05 -55.821823 0.000382 BFGS: 7 09:43:05 -55.821823 0.000402 BFGS: 8 09:43:05 -55.821823 0.000302 BFGS: 9 09:43:05 -55.821823 0.000125 BFGS: 10 09:43:05 -55.821823 0.000034 BFGS: 11 09:43:05 -55.821823 0.000005 BFGS: 12 09:43:06 -55.821823 0.000000 BFGS: 13 09:43:06 -55.821823 0.000000 BFGS: 14 09:43:06 -55.821823 0.000000 Minimization converged after 14 steps. Maximum force component: 1.757225337462032e-10 eV/Angstrom Maximum stress component: 6.23675302096167e-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] [3.37078469e-38 8.33333333e-02 2.49545170e-01] [0.00000000e+00 9.16666667e-01 7.50454830e-01] [7.39896800e-40 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, -2.485082296967446e-40, 0.0], [-1.3356263954475632e-37, 4.350797404162236, 0.0], [0.0, 0.0, 8.228799999999998]]) forces = [[ 5.39440550e-48 -1.75722534e-10 0.00000000e+00] [-2.70917305e-32 1.75722534e-10 0.00000000e+00] [-3.87024721e-33 -1.75722534e-10 0.00000000e+00] [ 3.09619777e-32 1.75722534e-10 0.00000000e+00] [ 5.39440550e-48 -1.75722534e-10 0.00000000e+00] [-5.39440550e-48 1.75722534e-10 0.00000000e+00] [ 5.39440550e-48 -1.75722534e-10 0.00000000e+00] [-5.39440550e-48 1.75722534e-10 0.00000000e+00]] stress = [-6.23675302e-11 -1.73269554e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00 -1.12782928e-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