element(s): ['C', 'Si'] AFLOW prototype label: AB_hP16_186_a3b_a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02] [3.3333333e-01 6.6666667e-01 3.4410353e-01] [3.3333333e-01 6.6666667e-01 7.1875375e-01] [3.3333333e-01 6.6666667e-01 9.6888551e-01] [0.0000000e+00 0.0000000e+00 8.6112634e-05] [3.3333333e-01 6.6666667e-01 6.2501023e-01] [3.3333333e-01 6.6666667e-01 2.5009154e-01] [3.3333333e-01 6.6666667e-01 8.7515347e-01]] spacegroup = 186 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]] ========================================= Step Time Energy fmax BFGS: 0 11:39:40 -102.409831 0.989736 BFGS: 1 11:39:40 -102.448431 0.939727 BFGS: 2 11:39:40 -102.570410 0.798025 BFGS: 3 11:39:40 -102.675448 0.681299 BFGS: 4 11:39:40 -102.764392 0.561201 BFGS: 5 11:39:40 -102.836447 0.434986 BFGS: 6 11:39:40 -102.890533 0.303389 BFGS: 7 11:39:40 -102.925584 0.172442 BFGS: 8 11:39:40 -102.940599 0.069726 BFGS: 9 11:39:40 -102.941179 0.029197 BFGS: 10 11:39:40 -102.941231 0.017249 BFGS: 11 11:39:40 -102.941312 0.012857 BFGS: 12 11:39:40 -102.941323 0.009207 BFGS: 13 11:39:40 -102.941331 0.007750 BFGS: 14 11:39:40 -102.941333 0.006980 BFGS: 15 11:39:40 -102.941339 0.006844 BFGS: 16 11:39:40 -102.941346 0.008207 BFGS: 17 11:39:40 -102.941354 0.006494 BFGS: 18 11:39:40 -102.941356 0.002345 BFGS: 19 11:39:40 -102.941357 0.000257 BFGS: 20 11:39:40 -102.941357 0.000043 BFGS: 21 11:39:40 -102.941357 0.000016 BFGS: 22 11:39:40 -102.941357 0.000007 BFGS: 23 11:39:40 -102.941357 0.000003 BFGS: 24 11:39:40 -102.941357 0.000003 BFGS: 25 11:39:40 -102.941357 0.000002 BFGS: 26 11:39:40 -102.941357 0.000000 BFGS: 27 11:39:40 -102.941357 0.000000 BFGS: 28 11:39:40 -102.941357 0.000000 BFGS: 29 11:39:40 -102.941357 0.000000 Minimization converged after 29 steps. Maximum force component: 3.0851007581933483e-09 eV/Angstrom Maximum stress component: 1.379738246155927e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.86706652e-35 9.38749997e-02] [0.00000000e+00 0.00000000e+00 5.93875000e-01] [3.33333333e-01 6.66666667e-01 3.43875000e-01] [6.66666667e-01 3.33333333e-01 8.43875000e-01] [3.33333333e-01 6.66666667e-01 7.18875000e-01] [6.66666667e-01 3.33333333e-01 2.18875000e-01] [3.33333333e-01 6.66666667e-01 9.68875000e-01] [6.66666667e-01 3.33333333e-01 4.68875000e-01] [6.84736057e-37 0.00000000e+00 1.24999706e-04] [5.64147531e-37 0.00000000e+00 5.00125000e-01] [3.33333333e-01 6.66666667e-01 6.25125000e-01] [6.66666667e-01 3.33333333e-01 1.25125000e-01] [3.33333333e-01 6.66666667e-01 2.50125000e-01] [6.66666667e-01 3.33333333e-01 7.50125000e-01] [3.33333333e-01 6.66666667e-01 8.75125000e-01] [6.66666667e-01 3.33333333e-01 3.75125000e-01]] cellpar = Cell([[3.026129207362405, -2.418142843065151e-18, -1.1299709706233809e-32], [-1.5130646036812025, 2.6207047687099103, -2.2599444366799785e-32], [-7.387255465400964e-32, -2.1325195908573353e-31, 19.76659320844789]]) forces = [[ 7.95731675e-31 1.86927235e-41 -1.73265219e-09] [-3.97865838e-31 3.44561923e-31 -1.73265219e-09] [-2.18826211e-30 1.03368577e-30 1.51601669e-10] [ 1.19359751e-30 -6.89123845e-31 1.51601669e-10] [-3.97865838e-31 -1.05877896e-41 9.81395611e-10] [ 9.94664594e-32 -1.72280961e-31 9.81395611e-10] [ 2.35523546e-42 6.89123845e-31 -6.30200822e-10] [ 1.98932919e-31 3.44561923e-31 -6.30200822e-10] [-1.69839836e-42 -4.90285978e-42 4.54452261e-10] [-1.98932919e-31 3.44561923e-31 4.54452261e-10] [-1.98932919e-31 3.44561923e-31 -1.53535585e-09] [ 3.97865838e-31 1.65641916e-41 -1.53535585e-09] [ 7.95731675e-31 -3.32836208e-41 3.08510076e-09] [-5.96798756e-31 3.44561923e-31 3.08510076e-09] [ 2.89389502e-42 -6.89123845e-31 -7.74345525e-10] [ 2.89389502e-42 -6.89123845e-31 -7.74345525e-10]] stress = [ 7.23298846e-11 7.23298846e-11 -1.37973825e-10 1.26901889e-33 -2.19801234e-33 9.42440460e-27] energy per atom = -6.433834787533956 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0