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_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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 -76.052732 0.2519 BFGS: 1 15:25:39 -76.055359 0.2209 BFGS: 2 15:25:39 -76.059618 0.1554 BFGS: 3 15:25:39 -76.063249 0.2134 BFGS: 4 15:25:39 -76.067490 0.2075 BFGS: 5 15:25:39 -76.069202 0.1047 BFGS: 6 15:25:39 -76.069807 0.0491 BFGS: 7 15:25:39 -76.070009 0.0360 BFGS: 8 15:25:39 -76.070068 0.0114 BFGS: 9 15:25:39 -76.070076 0.0066 BFGS: 10 15:25:39 -76.070077 0.0055 BFGS: 11 15:25:39 -76.070080 0.0043 BFGS: 12 15:25:39 -76.070084 0.0070 BFGS: 13 15:25:39 -76.070088 0.0061 BFGS: 14 15:25:39 -76.070089 0.0024 BFGS: 15 15:25:39 -76.070089 0.0003 BFGS: 16 15:25:39 -76.070089 0.0000 BFGS: 17 15:25:39 -76.070089 0.0000 BFGS: 18 15:25:39 -76.070089 0.0000 BFGS: 19 15:25:39 -76.070089 0.0000 BFGS: 20 15:25:39 -76.070089 0.0000 BFGS: 21 15:25:39 -76.070089 0.0000 BFGS: 22 15:25:39 -76.070089 0.0000 Minimization converged after 22 steps. Maximum force component: 6.9374480298577774e-09 eV/Angstrom Maximum stress component: 1.3078791517074123e-10 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] [3.64774298e-37 9.11820165e-37 1.10000271e-04] [0.00000000e+00 8.67895063e-37 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([[3.082510379056113, -1.2953681740575724e-18, -2.650412023233705e-39], [-1.5412551895280564, 2.6695322956917935, -5.3102439032170867e-39], [-9.499148689837705e-38, 1.9176589009476835e-37, 15.10115511064271]]) forces = [[ 2.91294033e-31 -6.58090520e-32 1.15709177e-09] [-6.58577814e-31 4.38727013e-31 1.15709177e-09] [-2.91294033e-31 1.53554455e-31 -6.17221330e-10] [ 2.51716039e-31 -8.50033588e-32 -6.17221330e-10] [ 3.54618823e-31 8.77454026e-32 6.93744803e-09] [-5.06598318e-32 2.63236208e-31 6.93744803e-09] [ 5.06598318e-32 -3.44235124e-47 -2.70910178e-09] [-3.79948739e-32 6.58090520e-32 -2.70910178e-09] [-4.73109593e-48 9.55099084e-48 7.52120172e-10] [ 1.77309411e-31 -1.75490805e-31 7.52120172e-10] [ 1.70976932e-31 5.48408766e-32 -5.52033809e-09] [ 1.70976932e-31 5.48408766e-32 -5.52033809e-09]] stress = [ 5.97714024e-11 5.97714024e-11 -1.30787915e-10 -1.63069913e-33 2.82445375e-33 -8.19555348e-27] energy per atom = -6.339174124308628 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0