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_1990_SiC__MO_444207127575_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 11:39:40 -74.310148 0.729843 BFGS: 1 11:39:40 -74.330521 0.676866 BFGS: 2 11:39:40 -74.409325 0.500653 BFGS: 3 11:39:40 -74.466211 0.380645 BFGS: 4 11:39:40 -74.502655 0.347438 BFGS: 5 11:39:40 -74.516006 0.158884 BFGS: 6 11:39:40 -74.516755 0.081387 BFGS: 7 11:39:40 -74.517262 0.037651 BFGS: 8 11:39:40 -74.517313 0.021102 BFGS: 9 11:39:40 -74.517333 0.008619 BFGS: 10 11:39:40 -74.517335 0.007682 BFGS: 11 11:39:40 -74.517342 0.007247 BFGS: 12 11:39:40 -74.517349 0.009682 BFGS: 13 11:39:40 -74.517356 0.007099 BFGS: 14 11:39:40 -74.517358 0.002250 BFGS: 15 11:39:40 -74.517358 0.000195 BFGS: 16 11:39:40 -74.517358 0.000065 BFGS: 17 11:39:40 -74.517358 0.000042 BFGS: 18 11:39:40 -74.517358 0.000010 BFGS: 19 11:39:40 -74.517358 0.000003 BFGS: 20 11:39:40 -74.517358 0.000000 BFGS: 21 11:39:40 -74.517358 0.000000 BFGS: 22 11:39:40 -74.517358 0.000000 Minimization converged after 22 steps. Maximum force component: 7.305428137427404e-10 eV/Angstrom Maximum stress component: 3.7599078851943346e-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 2.67914979e-35 1.25110000e-01] [1.67450213e-34 8.64372431e-37 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] [2.44564043e-36 0.00000000e+00 1.10000268e-04] [1.42073339e-37 1.42402416e-36 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([[3.045601032820153, -3.527033768238275e-18, -6.4304622705936286e-37], [-1.5228005164100764, 2.637567864214376, -1.3024763141120466e-36], [-3.8725831818674604e-36, -8.791303171690715e-36, 14.920336980741435]]) forces = [[-1.00106483e-31 2.60084272e-31 4.82119809e-10] [ 3.00319448e-31 1.73389514e-31 4.82119809e-10] [ 4.00425931e-31 1.65197976e-46 -2.81156085e-10] [-1.25133104e-31 2.16736893e-31 -2.81156085e-10] [-8.01378695e-47 -1.81924125e-46 3.08756187e-10] [-8.01378695e-47 -1.81924125e-46 3.08756187e-10] [-1.00106483e-31 -4.25700047e-46 7.22682150e-10] [-1.87572623e-46 -4.25815978e-46 7.22682150e-10] [-3.00319448e-31 1.73389514e-31 -7.30542814e-10] [ 3.50372690e-31 -8.66947572e-32 -7.30542814e-10] [ 4.37965862e-31 -4.11800097e-31 -5.01858825e-10] [-6.00638897e-31 3.46779029e-31 -5.01858825e-10]] stress = [ 1.59220436e-11 1.59220436e-11 -3.75990789e-11 2.08807900e-34 3.61665892e-34 2.84050263e-27] energy per atom = -6.209779826423777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0