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 15:26:49 -102.409831 0.9897 BFGS: 1 15:26:49 -102.448431 0.9397 BFGS: 2 15:26:49 -102.570410 0.7980 BFGS: 3 15:26:49 -102.675448 0.6813 BFGS: 4 15:26:49 -102.764392 0.5612 BFGS: 5 15:26:49 -102.836447 0.4350 BFGS: 6 15:26:49 -102.890533 0.3034 BFGS: 7 15:26:49 -102.925584 0.1724 BFGS: 8 15:26:49 -102.940599 0.0697 BFGS: 9 15:26:49 -102.941179 0.0292 BFGS: 10 15:26:49 -102.941231 0.0172 BFGS: 11 15:26:49 -102.941312 0.0129 BFGS: 12 15:26:49 -102.941323 0.0092 BFGS: 13 15:26:49 -102.941331 0.0078 BFGS: 14 15:26:49 -102.941333 0.0070 BFGS: 15 15:26:49 -102.941339 0.0068 BFGS: 16 15:26:49 -102.941346 0.0082 BFGS: 17 15:26:49 -102.941354 0.0065 BFGS: 18 15:26:49 -102.941356 0.0023 BFGS: 19 15:26:49 -102.941357 0.0003 BFGS: 20 15:26:49 -102.941357 0.0000 BFGS: 21 15:26:49 -102.941357 0.0000 BFGS: 22 15:26:49 -102.941357 0.0000 BFGS: 23 15:26:49 -102.941357 0.0000 BFGS: 24 15:26:49 -102.941357 0.0000 BFGS: 25 15:26:49 -102.941357 0.0000 BFGS: 26 15:26:49 -102.941357 0.0000 BFGS: 27 15:26:49 -102.941357 0.0000 BFGS: 28 15:26:49 -102.941357 0.0000 BFGS: 29 15:26:49 -102.941357 0.0000 Minimization converged after 29 steps. Maximum force component: 3.0849806112454034e-09 eV/Angstrom Maximum stress component: 1.3797473681272373e-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 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 1.24999706e-04] [0.00000000e+00 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([[3.026129207362404, -2.490284388851584e-18, -2.0960756087144164e-33], [-1.513064603681202, 2.6207047687099103, -4.192136359355593e-33], [-1.3703642351073026e-32, -3.9558179536283406e-32, 19.766593208447894]]) forces = [[-9.94664594e-31 3.44561923e-31 -1.73268491e-09] [ 5.96798756e-31 -3.44561923e-31 -1.73268491e-09] [ 4.97332297e-32 -8.61404807e-32 1.51616615e-10] [-1.05111682e-43 -3.03424936e-43 1.51616615e-10] [ 4.97332297e-32 -8.61404807e-32 9.81480980e-10] [-2.48666149e-32 4.30702403e-32 9.81480980e-10] [ 1.98932919e-31 3.44561923e-31 -6.30178604e-10] [ 5.47065527e-31 -2.58421442e-31 -6.30178604e-10] [ 1.98932919e-31 -3.44561923e-31 4.54474257e-10] [-3.97865838e-31 -9.09522829e-43 4.54474257e-10] [ 7.95731675e-31 -6.89123845e-31 -1.53531383e-09] [-6.71398601e-31 4.73772644e-31 -1.53531383e-09] [ 4.97332297e-32 -8.61404807e-32 3.08498061e-09] [ 4.97332297e-32 -8.61404807e-32 3.08498061e-09] [ 4.97332297e-32 -8.61404807e-32 -7.74376729e-10] [ 5.36854360e-43 1.54973259e-42 -7.74376729e-10]] stress = [ 7.23301909e-11 7.23301909e-11 -1.37974737e-10 5.07608868e-33 -8.79204482e-33 6.35060254e-27] energy per atom = -6.433834787533958 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0