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_001 ==== 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 10:56:58 -41.761721 0.995680 BFGS: 1 10:56:59 -41.788050 0.855607 BFGS: 2 10:56:59 -41.849784 0.384506 BFGS: 3 10:56:59 -41.866299 0.023756 BFGS: 4 10:56:59 -41.866366 0.002751 BFGS: 5 10:56:59 -41.866367 0.001670 BFGS: 6 10:56:59 -41.866367 0.000243 BFGS: 7 10:56:59 -41.866367 0.000051 BFGS: 8 10:56:59 -41.866367 0.000002 BFGS: 9 10:56:59 -41.866367 0.000000 BFGS: 10 10:56:59 -41.866367 0.000000 Minimization converged after 10 steps. Maximum force component: 8.693991272303529e-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 = [[2.67301007e-32 4.53285244e-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 2.64993718e-12] [3.33333333e-01 6.66666667e-01 1.00000000e+00] [3.33333333e-01 6.66666667e-01 3.33333333e-01]] cellpar = Cell([[2.5119340524486966, -2.7328111522132333e-18, -2.0637103982741237e-23], [-1.2559670262243483, 2.1753987020517638, -1.3694310364624482e-18], [-1.0400641814509195e-22, 4.4408890955804337e-16, 12.451199797362435]]) forces = [[-1.72392746e-31 3.10083931e-26 8.69399127e-10] [ 2.27436262e-31 -3.10083454e-26 -8.69399127e-10] [-2.54958020e-31 3.10084884e-26 8.69399127e-10] [ 1.44870988e-31 -3.10082977e-26 -8.69399127e-10] [-1.72392746e-31 3.10084407e-26 8.69399127e-10] [ 8.98274726e-32 -3.10083454e-26 -8.69399127e-10]] stress = [-7.49110882e-11 -7.49110882e-11 2.52973176e-21 2.67180545e-27 -6.24484287e-34 -6.41071945e-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