element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 15:02:42 -41.761721 0.995680 BFGS: 1 15:02:42 -41.788050 0.855607 BFGS: 2 15:02:42 -41.849784 0.384506 BFGS: 3 15:02:42 -41.866299 0.023756 BFGS: 4 15:02:42 -41.866366 0.002751 BFGS: 5 15:02:42 -41.866367 0.001670 BFGS: 6 15:02:42 -41.866367 0.000243 BFGS: 7 15:02:42 -41.866367 0.000051 BFGS: 8 15:02:42 -41.866367 0.000002 BFGS: 9 15:02:42 -41.866367 0.000000 BFGS: 10 15:02:42 -41.866367 0.000000 Minimization converged after 10 steps. Maximum force component: 8.694178604932362e-10 eV/Angstrom Maximum stress component: 7.491108818564099e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.72448015e-33 1.13321311e-32 3.33333333e-01] [0.00000000e+00 1.00000000e+00 6.66666667e-01] [6.66666667e-01 3.33333333e-01 6.66666667e-01] [6.66666667e-01 3.33333333e-01 2.65005173e-12] [3.33333333e-01 6.66666667e-01 1.00000000e+00] [3.33333333e-01 6.66666667e-01 3.33333333e-01]] cellpar = Cell([[2.5119340524486966, -5.287847233872852e-18, -2.0637103898180032e-23], [-1.2559670262243483, 2.1753987020517638, -1.369431036462457e-18], [-1.0400641814506272e-22, 4.440889095580433e-16, 12.451199797362435]]) forces = [[-3.10001693e-31 3.10091089e-26 8.69417860e-10] [ 1.58632024e-31 -3.10090850e-26 -8.69417860e-10] [-1.58632024e-31 3.10089897e-26 8.69417860e-10] [ 1.44871145e-31 -3.10091089e-26 -8.69417860e-10] [-2.27436419e-31 3.10091566e-26 8.69417860e-10] [ 1.72392903e-31 -3.10090612e-26 -8.69417860e-10]] stress = [-7.49110882e-11 -7.49110882e-11 2.52984117e-21 2.67180545e-27 -6.24484233e-34 -3.75795294e-27] energy per atom = -6.977727887566363 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0