element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 10:42:01 -342.229700 0.264970 BFGS: 1 10:42:02 -342.239571 0.239324 BFGS: 2 10:42:02 -342.244091 0.222107 BFGS: 3 10:42:02 -342.247675 0.212084 BFGS: 4 10:42:02 -342.256390 0.190210 BFGS: 5 10:42:02 -342.268247 0.183407 BFGS: 6 10:42:02 -342.280987 0.180286 BFGS: 7 10:42:02 -342.293030 0.156382 BFGS: 8 10:42:02 -342.302822 0.123165 BFGS: 9 10:42:02 -342.307897 0.087110 BFGS: 10 10:42:02 -342.310904 0.080721 BFGS: 11 10:42:02 -342.313394 0.068800 BFGS: 12 10:42:02 -342.314355 0.038500 BFGS: 13 10:42:02 -342.314697 0.019597 BFGS: 14 10:42:02 -342.314820 0.017882 BFGS: 15 10:42:02 -342.314919 0.016973 BFGS: 16 10:42:02 -342.315017 0.017944 BFGS: 17 10:42:02 -342.315121 0.017208 BFGS: 18 10:42:02 -342.315219 0.019103 BFGS: 19 10:42:02 -342.315293 0.013126 BFGS: 20 10:42:02 -342.315326 0.006121 BFGS: 21 10:42:02 -342.315335 0.005949 BFGS: 22 10:42:02 -342.315337 0.005826 BFGS: 23 10:42:02 -342.315340 0.005627 BFGS: 24 10:42:02 -342.315345 0.005137 BFGS: 25 10:42:02 -342.315356 0.007635 BFGS: 26 10:42:02 -342.315374 0.009270 BFGS: 27 10:42:02 -342.315390 0.006711 BFGS: 28 10:42:02 -342.315397 0.002203 BFGS: 29 10:42:02 -342.315398 0.000247 BFGS: 30 10:42:02 -342.315398 0.000055 BFGS: 31 10:42:02 -342.315398 0.000040 BFGS: 32 10:42:03 -342.315398 0.000027 BFGS: 33 10:42:03 -342.315398 0.000018 BFGS: 34 10:42:03 -342.315398 0.000012 BFGS: 35 10:42:03 -342.315398 0.000007 BFGS: 36 10:42:03 -342.315398 0.000004 BFGS: 37 10:42:03 -342.315398 0.000002 BFGS: 38 10:42:03 -342.315398 0.000003 BFGS: 39 10:42:03 -342.315398 0.000003 BFGS: 40 10:42:03 -342.315398 0.000003 BFGS: 41 10:42:03 -342.315398 0.000003 BFGS: 42 10:42:03 -342.315398 0.000002 BFGS: 43 10:42:03 -342.315398 0.000001 BFGS: 44 10:42:03 -342.315398 0.000000 BFGS: 45 10:42:03 -342.315398 0.000000 BFGS: 46 10:42:03 -342.315398 0.000000 BFGS: 47 10:42:03 -342.315398 0.000000 BFGS: 48 10:42:03 -342.315398 0.000000 BFGS: 49 10:42:03 -342.315398 0.000000 Minimization converged after 49 steps. Maximum force component: 6.546513322177226e-09 eV/Angstrom Maximum stress component: 9.087280077968105e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [0.00000000e+00 0.00000000e+00 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 2.21628964e-31 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148153e-02] [0.00000000e+00 1.47752643e-31 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 0.00000000e+00 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 0.00000000e+00 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037037e-01] [1.00000000e+00 0.00000000e+00 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 2.95505286e-31 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [0.00000000e+00 0.00000000e+00 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 8.86515857e-31 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 1.18202114e-30 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 1.10814482e-30 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 2.21628964e-31 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 0.00000000e+00 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 4.43257929e-31 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [1.35380705e-31 1.10814482e-31 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [0.00000000e+00 0.00000000e+00 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 1.18202114e-30 4.42226034e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.082510384920535, 1.9496247790782294e-18, -2.6553797099903195e-17], [-1.5412551924602675, 2.669532300770531, -1.014526614189069e-16], [-5.867038945386233e-16, -2.9257784236729773e-15, 67.95519812725793]]) forces = [[-1.11811512e-26 -5.57609254e-26 1.29512362e-09] [-1.11811512e-26 -5.57609254e-26 1.29512362e-09] [-1.11816916e-26 -5.57613933e-26 1.29512362e-09] [-5.65205454e-26 -2.81856987e-25 6.54651332e-09] [-5.65206636e-26 -2.81856987e-25 6.54651332e-09] [-5.65205454e-26 -2.81856987e-25 6.54651332e-09] [-5.30333530e-26 -2.64467036e-25 6.14260795e-09] [-5.30333530e-26 -2.64467036e-25 6.14260795e-09] [-5.30333530e-26 -2.64467036e-25 6.14260795e-09] [-2.35794503e-26 -1.17588836e-25 2.73116124e-09] [-2.35793152e-26 -1.17589304e-25 2.73116124e-09] [-2.35794503e-26 -1.17588836e-25 2.73116124e-09] [ 8.92161642e-27 4.44890218e-26 -1.03331827e-09] [ 8.92161642e-27 4.44890218e-26 -1.03331827e-09] [ 8.92148133e-27 4.44885538e-26 -1.03331827e-09] [ 3.00212099e-26 1.49709946e-25 -3.47721787e-09] [ 3.00213450e-26 1.49709946e-25 -3.47721787e-09] [ 3.00212099e-26 1.49709946e-25 -3.47721787e-09] [ 2.78538756e-26 1.38901870e-25 -3.22618557e-09] [ 2.78537405e-26 1.38901870e-25 -3.22618557e-09] [ 2.78538756e-26 1.38901870e-25 -3.22618557e-09] [-2.76967976e-26 -1.38112227e-25 3.20786677e-09] [-2.76969327e-26 -1.38112227e-25 3.20786677e-09] [-2.76967976e-26 -1.38112227e-25 3.20786677e-09] [ 3.97066376e-26 1.98001621e-25 -4.59887969e-09] [ 3.97066376e-26 1.98001621e-25 -4.59887969e-09] [ 3.97066376e-26 1.98001621e-25 -4.59887969e-09] [-7.72452986e-27 -3.85162208e-26 8.94602679e-10] [-7.72425968e-27 -3.85162208e-26 8.94602679e-10] [-7.72452986e-27 -3.85162208e-26 8.94602679e-10] [-2.74104384e-26 -1.36682862e-25 3.17466782e-09] [-2.74100331e-26 -1.36683330e-25 3.17466782e-09] [-2.74101682e-26 -1.36682862e-25 3.17466782e-09] [ 2.17558158e-26 1.08493845e-25 -2.51990680e-09] [ 2.17558158e-26 1.08493845e-25 -2.51990680e-09] [ 2.17555456e-26 1.08493845e-25 -2.51990680e-09] [ 3.78002688e-26 1.88502602e-25 -4.37823028e-09] [ 3.78002688e-26 1.88502602e-25 -4.37823028e-09] [ 3.78002688e-26 1.88502602e-25 -4.37823028e-09] [ 4.73798789e-26 2.36272443e-25 -5.48776091e-09] [ 4.73798789e-26 2.36272443e-25 -5.48776091e-09] [ 4.73800816e-26 2.36272443e-25 -5.48776091e-09] [ 4.00167044e-26 1.99550558e-25 -4.63485588e-09] [ 4.00169746e-26 1.99551026e-25 -4.63485588e-09] [ 4.00167044e-26 1.99550558e-25 -4.63485588e-09] [-2.27040234e-28 -1.13220557e-27 2.62970201e-11] [-2.27040234e-28 -1.13220557e-27 2.62970201e-11] [-2.27445513e-28 -1.13173760e-27 2.62970201e-11] [-3.19015637e-26 -1.59083742e-25 3.69494796e-09] [-3.19015637e-26 -1.59083742e-25 3.69494796e-09] [-3.19018338e-26 -1.59083742e-25 3.69494796e-09] [-1.41813824e-26 -7.07198008e-26 1.64256392e-09] [-1.41813824e-26 -7.07198008e-26 1.64256392e-09] [-1.41813824e-26 -7.07198008e-26 1.64256392e-09]] stress = [ 9.08728008e-11 9.08728008e-11 -2.22310106e-11 -3.27012417e-26 6.23550413e-26 2.88232319e-27] energy per atom = -6.339174030318047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0