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: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== 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 15:55:29 -44.137659 1.6135 BFGS: 1 15:55:29 -44.205845 1.3459 BFGS: 2 15:55:29 -44.312460 0.7924 BFGS: 3 15:55:29 -44.365509 0.2743 BFGS: 4 15:55:29 -44.373095 0.0137 BFGS: 5 15:55:29 -44.373115 0.0009 BFGS: 6 15:55:29 -44.373115 0.0004 BFGS: 7 15:55:29 -44.373115 0.0000 BFGS: 8 15:55:29 -44.373115 0.0000 BFGS: 9 15:55:29 -44.373115 0.0000 BFGS: 10 15:55:29 -44.373115 0.0000 Minimization converged after 10 steps. Maximum force component: 1.5504644896295176e-09 eV/Angstrom Maximum stress component: 2.653175783018531e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 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 3.14701747e-12] [3.33333333e-01 6.66666667e-01 1.00000000e+00] [3.33333333e-01 6.66666667e-01 3.33333333e-01]] cellpar = Cell([[2.5296784691323824, -3.226988451665867e-18, -1.5352842132725124e-23], [-1.2648392345661912, 2.190765817675172, -1.917509831868869e-18], [-7.788613943314547e-23, 4.440889849730061e-16, 12.451199848207043]]) forces = [[ 4.33760127e-31 5.53001938e-26 1.55046449e-09] [ 4.53157405e-31 -5.52986577e-26 -1.55046449e-09] [ 4.33760127e-31 5.53001938e-26 1.55046449e-09] [ 4.53157405e-31 -5.52986577e-26 -1.55046449e-09] [ 4.33760127e-31 5.53001938e-26 1.55046449e-09] [ 4.53157405e-31 -5.52986577e-26 -1.55046449e-09]] stress = [ 2.65317578e-12 2.65317578e-12 5.28281011e-21 -9.46291171e-29 1.91672440e-35 1.60673261e-28] energy per atom = -7.395519132241439 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0