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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== 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 12:37:24 -76.805180 0.994012 BFGS: 1 12:37:24 -76.843563 0.931822 BFGS: 2 12:37:24 -76.962110 0.750701 BFGS: 3 12:37:24 -77.058328 0.591084 BFGS: 4 12:37:24 -77.131699 0.424216 BFGS: 5 12:37:24 -77.180742 0.247809 BFGS: 6 12:37:24 -77.204068 0.105507 BFGS: 7 12:37:24 -77.206081 0.045120 BFGS: 8 12:37:24 -77.206221 0.027883 BFGS: 9 12:37:24 -77.206358 0.008733 BFGS: 10 12:37:24 -77.206360 0.008312 BFGS: 11 12:37:24 -77.206367 0.007617 BFGS: 12 12:37:24 -77.206372 0.010093 BFGS: 13 12:37:24 -77.206379 0.008202 BFGS: 14 12:37:24 -77.206382 0.003143 BFGS: 15 12:37:24 -77.206382 0.000323 BFGS: 16 12:37:25 -77.206382 0.000039 BFGS: 17 12:37:25 -77.206382 0.000026 BFGS: 18 12:37:25 -77.206382 0.000014 BFGS: 19 12:37:25 -77.206382 0.000003 BFGS: 20 12:37:25 -77.206382 0.000001 BFGS: 21 12:37:25 -77.206382 0.000000 BFGS: 22 12:37:25 -77.206382 0.000000 Minimization converged after 22 steps. Maximum force component: 2.690724976162073e-09 eV/Angstrom Maximum stress component: 3.719881185662065e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.25110000e-01] [0.00000000e+00 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] [5.97577759e-37 3.09403592e-37 1.10000261e-04] [6.57898493e-38 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([[3.02613552698543, 2.9549402098088685e-19, -1.8244541172296505e-34], [-1.513067763492715, 2.6207102416639914, -3.6497356350408205e-34], [-8.967950230223137e-34, -2.582764803777289e-33, 14.824975867013091]]) forces = [[ 3.97866669e-31 3.44562642e-31 1.69179315e-09] [-1.49200001e-31 2.58421982e-31 1.69179315e-09] [ 6.46533336e-31 -4.30703303e-31 -2.54394172e-09] [-7.95733337e-31 4.43198158e-43 -2.54394172e-09] [-1.14285907e-43 -3.29142792e-43 1.88926763e-09] [ 9.32500004e-32 -1.61513739e-31 1.88926763e-09] [-8.95200004e-31 5.16843963e-31 2.69072498e-09] [ 5.96800003e-31 -3.44562642e-31 2.69072498e-09] [-3.97866669e-31 4.43201137e-43 -2.54395860e-09] [ 1.98933334e-31 -3.44562642e-31 -2.54395860e-09] [ 7.16162875e-44 2.06254520e-43 -1.18389343e-09] [ 4.97333336e-32 -8.61406606e-32 -1.18389343e-09]] stress = [ 2.05821114e-11 2.05821114e-11 -3.71988119e-11 -1.58627129e-33 1.83166829e-34 4.79127158e-28] energy per atom = -6.433865163222321 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0