element(s): ['C', 'Si'] AFLOW prototype label: AB_hP12_186_a2b_a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01] [3.3333333e-01 6.6666667e-01 7.9179857e-01] [3.3333333e-01 6.6666667e-01 4.5829706e-01] [0.0000000e+00 0.0000000e+00 6.1691626e-05] [3.3333333e-01 6.6666667e-01 6.6680468e-01] [3.3333333e-01 6.6666667e-01 3.3328977e-01]] spacegroup = 186 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]] ========================================= Step Time Energy fmax BFGS: 0 15:25:39 -73.843114 0.5946 BFGS: 1 15:25:39 -73.856239 0.5540 BFGS: 2 15:25:39 -73.915123 0.3698 BFGS: 3 15:25:39 -73.952488 0.3631 BFGS: 4 15:25:39 -73.971579 0.2983 BFGS: 5 15:25:39 -73.974647 0.1503 BFGS: 6 15:25:39 -73.975657 0.0479 BFGS: 7 15:25:39 -73.975904 0.0393 BFGS: 8 15:25:39 -73.975973 0.0142 BFGS: 9 15:25:39 -73.975982 0.0067 BFGS: 10 15:25:39 -73.975983 0.0054 BFGS: 11 15:25:39 -73.975985 0.0040 BFGS: 12 15:25:39 -73.975988 0.0046 BFGS: 13 15:25:39 -73.975991 0.0043 BFGS: 14 15:25:39 -73.975992 0.0018 BFGS: 15 15:25:39 -73.975992 0.0003 BFGS: 16 15:25:39 -73.975992 0.0001 BFGS: 17 15:25:39 -73.975992 0.0001 BFGS: 18 15:25:39 -73.975992 0.0000 BFGS: 19 15:25:39 -73.975992 0.0000 BFGS: 20 15:25:39 -73.975992 0.0000 BFGS: 21 15:25:39 -73.975992 0.0000 BFGS: 22 15:25:39 -73.975992 0.0000 Minimization converged after 22 steps. Maximum force component: 5.447760971499793e-09 eV/Angstrom Maximum stress component: 1.7612750453704063e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.25922767e-36 6.70729538e-36 1.25110000e-01] [8.87118505e-36 0.00000000e+00 6.25110000e-01] [3.33333333e-01 6.66666667e-01 7.91776667e-01] [6.66666667e-01 3.33333333e-01 2.91776667e-01] [3.33333333e-01 6.66666667e-01 4.58443334e-01] [6.66666667e-01 3.33333333e-01 9.58443334e-01] [0.00000000e+00 2.20064060e-36 1.10000270e-04] [1.49177676e-36 0.00000000e+00 5.00110000e-01] [3.33333333e-01 6.66666667e-01 6.66776667e-01] [6.66666667e-01 3.33333333e-01 1.66776667e-01] [3.33333333e-01 6.66666667e-01 3.33443334e-01] [6.66666667e-01 3.33333333e-01 8.33443334e-01]] cellpar = Cell([[3.055450606163526, 3.7922082520331094e-18, -8.322925276319936e-36], [-1.527725303081763, 2.646097844946176, -1.6695246333641018e-35], [-4.2244075900922527e-35, -1.1873489583890128e-34, 14.968589838149018]]) forces = [[ 1.00430230e-31 -1.73950262e-31 2.74610581e-09] [-4.01720922e-31 -2.17833513e-44 2.74610581e-09] [ 1.00430230e-30 -3.47900524e-31 -2.22408245e-09] [-1.00430230e-30 3.47900524e-31 -2.22408245e-09] [-4.01720922e-31 -4.32136094e-44 5.44776097e-09] [ 8.78764517e-32 -1.52206479e-31 5.44776097e-09] [-3.76613364e-31 -4.34875654e-32 -2.74995640e-09] [ 2.00860461e-31 -3.47900524e-31 -2.74995640e-09] [-3.01290691e-31 1.73950262e-31 -1.02887698e-11] [ 9.03872074e-31 -1.73950262e-31 -1.02887698e-11] [ 3.01290691e-31 1.73950262e-31 -3.20953736e-09] [ 3.01290691e-31 1.73950262e-31 -3.20953736e-09]] stress = [ 3.49581608e-11 3.49581608e-11 -1.76127505e-10 -1.01127607e-42 -3.50312568e-43 5.16158724e-27] energy per atom = -6.164666030249246 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0