element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 15:34:11 -204.824812 0.9876 BFGS: 1 15:34:11 -204.865305 0.9536 BFGS: 2 15:34:11 -204.990646 0.8666 BFGS: 3 15:34:11 -205.104075 0.8169 BFGS: 4 15:34:11 -205.210518 0.7633 BFGS: 5 15:34:11 -205.310932 0.7066 BFGS: 6 15:34:11 -205.405141 0.6475 BFGS: 7 15:34:11 -205.492605 0.5864 BFGS: 8 15:34:11 -205.572686 0.5492 BFGS: 9 15:34:11 -205.644752 0.5126 BFGS: 10 15:34:12 -205.708224 0.4637 BFGS: 11 15:34:12 -205.762573 0.4045 BFGS: 12 15:34:12 -205.807327 0.3367 BFGS: 13 15:34:12 -205.842052 0.2611 BFGS: 14 15:34:12 -205.866342 0.1778 BFGS: 15 15:34:12 -205.879792 0.0862 BFGS: 16 15:34:12 -205.882533 0.0220 BFGS: 17 15:34:12 -205.882572 0.0159 BFGS: 18 15:34:12 -205.882624 0.0104 BFGS: 19 15:34:12 -205.882628 0.0103 BFGS: 20 15:34:12 -205.882647 0.0083 BFGS: 21 15:34:12 -205.882652 0.0075 BFGS: 22 15:34:12 -205.882667 0.0072 BFGS: 23 15:34:12 -205.882683 0.0080 BFGS: 24 15:34:12 -205.882703 0.0059 BFGS: 25 15:34:13 -205.882711 0.0028 BFGS: 26 15:34:13 -205.882713 0.0013 BFGS: 27 15:34:13 -205.882713 0.0007 BFGS: 28 15:34:13 -205.882713 0.0004 BFGS: 29 15:34:13 -205.882713 0.0007 BFGS: 30 15:34:13 -205.882713 0.0008 BFGS: 31 15:34:13 -205.882713 0.0007 BFGS: 32 15:34:13 -205.882713 0.0004 BFGS: 33 15:34:13 -205.882713 0.0001 BFGS: 34 15:34:13 -205.882713 0.0000 BFGS: 35 15:34:13 -205.882713 0.0000 BFGS: 36 15:34:13 -205.882713 0.0000 BFGS: 37 15:34:13 -205.882713 0.0000 BFGS: 38 15:34:13 -205.882713 0.0000 BFGS: 39 15:34:13 -205.882713 0.0000 BFGS: 40 15:34:13 -205.882713 0.0000 BFGS: 41 15:34:13 -205.882713 0.0000 BFGS: 42 15:34:13 -205.882713 0.0000 BFGS: 43 15:34:13 -205.882713 0.0000 Minimization converged after 43 steps. Maximum force component: 6.240828909209739e-09 eV/Angstrom Maximum stress component: 4.378201392294437e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.58343628e-31 4.51516467e-31 1.71872501e-01] [0.00000000e+00 0.00000000e+00 6.71872501e-01] [2.74636325e-31 4.51516467e-31 2.96872501e-01] [0.00000000e+00 0.00000000e+00 7.96872501e-01] [2.25034382e-32 0.00000000e+00 4.21872501e-01] [0.00000000e+00 6.02021956e-31 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725012e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [0.00000000e+00 0.00000000e+00 1.24997501e-01] [2.56004102e-31 9.03032934e-31 6.24997501e-01] [0.00000000e+00 0.00000000e+00 2.49997501e-01] [0.00000000e+00 0.00000000e+00 7.49997501e-01] [1.07838139e-31 1.50505489e-31 3.74997501e-01] [0.00000000e+00 3.01010978e-31 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975013e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.026129207293377, 7.721577959346049e-18, 1.1114825756193962e-16], [-1.5130646036466886, 2.62070476865013, 3.641066295587644e-16], [1.4543846224350518e-15, 6.340314814716996e-15, 39.53318641848963]]) forces = [[ 1.12897195e-26 4.92178174e-26 3.06883366e-10] [ 1.12898189e-26 4.92176451e-26 3.06883366e-10] [ 7.15666937e-26 3.11987844e-25 1.94530934e-09] [ 7.15651022e-26 3.11988533e-25 1.94530934e-09] [-3.19301446e-27 -1.39197820e-26 -8.67927466e-11] [-3.19311393e-27 -1.39199543e-26 -8.67927466e-11] [ 1.09630133e-25 4.77930973e-25 2.97999835e-09] [ 1.09631672e-25 4.77930375e-25 2.97999835e-09] [-1.35257239e-25 -5.89644361e-25 -3.67655568e-09] [-1.35256642e-25 -5.89645050e-25 -3.67655568e-09] [ 4.37345867e-26 1.90661623e-25 1.18881287e-09] [ 4.37359793e-26 1.90661279e-25 1.18881287e-09] [-6.83083367e-26 -2.97787197e-25 -1.85676748e-09] [-6.83093314e-26 -2.97786852e-25 -1.85676748e-09] [ 1.91055028e-26 8.32894547e-26 5.19327137e-10] [ 1.91055028e-26 8.32894547e-26 5.19327137e-10] [-2.29593177e-25 -1.00090205e-24 -6.24082891e-09] [-2.29594570e-25 -1.00090101e-24 -6.24082891e-09] [-6.35388435e-26 -2.76993269e-25 -1.72710655e-09] [-6.35388435e-26 -2.76993269e-25 -1.72710655e-09] [-1.99962548e-25 -8.71735261e-25 -5.43544489e-09] [-1.99965532e-25 -8.71732850e-25 -5.43544489e-09] [-3.99777031e-26 -1.74281259e-25 -1.08668218e-09] [-3.99777031e-26 -1.74281259e-25 -1.08668218e-09] [ 9.25095931e-26 4.03291713e-25 2.51460641e-09] [ 9.25099412e-26 4.03291454e-25 2.51460641e-09] [ 1.53460130e-25 6.69001531e-25 4.17136420e-09] [ 1.53459932e-25 6.69001186e-25 4.17136420e-09] [ 1.18719360e-25 5.17550244e-25 3.22703811e-09] [ 1.18718565e-25 5.17550933e-25 3.22703811e-09] [ 1.19816044e-25 5.22331872e-25 3.25684826e-09] [ 1.19816044e-25 5.22331872e-25 3.25684826e-09]] stress = [ 1.32748216e-11 1.32748216e-11 -4.37820139e-11 1.08960277e-25 -1.79148688e-25 -3.72870387e-27] energy per atom = -6.433834787534008 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0