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_1994_SiC__MO_794973922560_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 15:25:39 -76.804794 0.9940 BFGS: 1 15:25:39 -76.843175 0.9318 BFGS: 2 15:25:39 -76.961720 0.7507 BFGS: 3 15:25:39 -77.057938 0.5911 BFGS: 4 15:25:39 -77.131313 0.4242 BFGS: 5 15:25:39 -77.180362 0.2479 BFGS: 6 15:25:39 -77.203698 0.1056 BFGS: 7 15:25:39 -77.205717 0.0451 BFGS: 8 15:25:39 -77.205856 0.0279 BFGS: 9 15:25:39 -77.205993 0.0087 BFGS: 10 15:25:39 -77.205995 0.0083 BFGS: 11 15:25:39 -77.206002 0.0076 BFGS: 12 15:25:39 -77.206007 0.0101 BFGS: 13 15:25:39 -77.206015 0.0082 BFGS: 14 15:25:39 -77.206017 0.0031 BFGS: 15 15:25:39 -77.206017 0.0003 BFGS: 16 15:25:39 -77.206017 0.0000 BFGS: 17 15:25:39 -77.206017 0.0000 BFGS: 18 15:25:39 -77.206017 0.0000 BFGS: 19 15:25:39 -77.206017 0.0000 BFGS: 20 15:25:39 -77.206017 0.0000 BFGS: 21 15:25:39 -77.206017 0.0000 BFGS: 22 15:25:39 -77.206017 0.0000 Minimization converged after 22 steps. Maximum force component: 2.6902091040947877e-09 eV/Angstrom Maximum stress component: 3.726324146533073e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.15008718e-35 7.76200960e-35 1.25110000e-01] [4.07309328e-35 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 2.09176771e-36 1.10000261e-04] [2.26822017e-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([[3.0261292072955706, -7.369805435305753e-19, -1.4086204817734966e-35], [-1.5130646036477853, 2.6207047686520286, -2.860974819425777e-35], [-6.968943188205168e-35, -1.9594801900554798e-34, 14.82494490698162]]) forces = [[ 4.47599067e-31 8.61404807e-32 1.69122923e-09] [-3.97865838e-31 3.44561923e-31 1.69122923e-09] [-4.97332297e-31 3.36181793e-44 -2.54345955e-09] [ 1.36766382e-31 -2.36886322e-31 -2.54345955e-09] [-8.87890063e-45 -2.49650907e-44 1.88879733e-09] [ 9.94664594e-32 1.72280961e-31 1.88879733e-09] [ 4.60032375e-31 -6.24518485e-31 2.69020910e-09] [-1.98932919e-31 -3.55576651e-44 2.69020910e-09] [ 1.19409127e-44 -3.44561923e-31 -2.54252445e-09] [-9.94664594e-32 -1.72280961e-31 -2.54252445e-09] [-2.48666149e-31 4.30702403e-31 -1.18425682e-09] [ 3.72999223e-31 4.30702403e-32 -1.18425682e-09]] stress = [ 2.05981865e-11 2.05981865e-11 -3.72632415e-11 3.38405954e-33 -1.23317019e-43 -1.91062550e-28] energy per atom = -6.433834787534035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0