element(s): ['C', 'Si'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05] [0.0000000e+00 0.0000000e+00 1.3337495e-01] [0.0000000e+00 0.0000000e+00 3.9985640e-01] [0.0000000e+00 0.0000000e+00 5.9988099e-01] [0.0000000e+00 0.0000000e+00 8.6665943e-01] [0.0000000e+00 0.0000000e+00 5.0012085e-02] [0.0000000e+00 0.0000000e+00 1.8339693e-01] [0.0000000e+00 0.0000000e+00 4.4999402e-01] [0.0000000e+00 0.0000000e+00 6.5002301e-01] [0.0000000e+00 0.0000000e+00 9.1667619e-01]] spacegroup = 160 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]] ========================================= Step Time Energy fmax BFGS: 0 13:14:47 -185.776534 0.737261 BFGS: 1 13:14:48 -185.800108 0.699289 BFGS: 2 13:14:48 -185.878196 0.613882 BFGS: 3 13:14:48 -185.942923 0.564908 BFGS: 4 13:14:49 -186.005402 0.668253 BFGS: 5 13:14:49 -186.066103 0.704012 BFGS: 6 13:14:49 -186.123494 0.686372 BFGS: 7 13:14:50 -186.175589 0.627667 BFGS: 8 13:14:50 -186.220379 0.535918 BFGS: 9 13:14:51 -186.255974 0.415909 BFGS: 10 13:14:51 -186.280577 0.269253 BFGS: 11 13:14:51 -186.292269 0.090852 BFGS: 12 13:14:51 -186.293039 0.028987 BFGS: 13 13:14:51 -186.293172 0.016092 BFGS: 14 13:14:52 -186.293248 0.011673 BFGS: 15 13:14:52 -186.293262 0.012335 BFGS: 16 13:14:52 -186.293290 0.012222 BFGS: 17 13:14:52 -186.293307 0.010769 BFGS: 18 13:14:52 -186.293317 0.008941 BFGS: 19 13:14:52 -186.293323 0.007878 BFGS: 20 13:14:52 -186.293332 0.006643 BFGS: 21 13:14:53 -186.293347 0.009923 BFGS: 22 13:14:53 -186.293369 0.012516 BFGS: 23 13:14:53 -186.293387 0.009337 BFGS: 24 13:14:53 -186.293394 0.003415 BFGS: 25 13:14:53 -186.293395 0.000558 BFGS: 26 13:14:53 -186.293395 0.000059 BFGS: 27 13:14:53 -186.293395 0.000025 BFGS: 28 13:14:54 -186.293395 0.000004 BFGS: 29 13:14:54 -186.293395 0.000002 BFGS: 30 13:14:54 -186.293395 0.000001 BFGS: 31 13:14:54 -186.293395 0.000001 BFGS: 32 13:14:54 -186.293395 0.000000 BFGS: 33 13:14:55 -186.293395 0.000000 BFGS: 34 13:14:55 -186.293395 0.000000 BFGS: 35 13:14:55 -186.293395 0.000000 BFGS: 36 13:14:55 -186.293395 0.000000 BFGS: 37 13:14:55 -186.293395 0.000000 BFGS: 38 13:14:55 -186.293395 0.000000 BFGS: 39 13:14:55 -186.293395 0.000000 BFGS: 40 13:14:55 -186.293395 0.000000 BFGS: 41 13:14:56 -186.293395 0.000000 BFGS: 42 13:14:56 -186.293395 0.000000 BFGS: 43 13:14:56 -186.293395 0.000000 BFGS: 44 13:14:56 -186.293395 0.000000 BFGS: 45 13:14:56 -186.293395 0.000000 BFGS: 46 13:14:56 -186.293395 0.000000 BFGS: 47 13:14:57 -186.293395 0.000000 BFGS: 48 13:14:57 -186.293395 0.000000 BFGS: 49 13:14:57 -186.293395 0.000000 BFGS: 50 13:14:57 -186.293395 0.000000 BFGS: 51 13:14:57 -186.293395 0.000000 BFGS: 52 13:14:57 -186.293395 0.000000 BFGS: 53 13:14:57 -186.293395 0.000000 BFGS: 54 13:14:57 -186.293395 0.000000 Minimization converged after 54 steps. Maximum force component: 8.76436091756805e-09 eV/Angstrom Maximum stress component: 9.547253533749181e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.85003769e-34 1.82547904e-35 9.99990943e-01] [6.66666667e-01 3.33333333e-01 3.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66657610e-01] [0.00000000e+00 0.00000000e+00 1.33324277e-01] [6.66666667e-01 3.33333333e-01 4.66657610e-01] [3.33333333e-01 6.66666667e-01 7.99990943e-01] [1.93704530e-18 0.00000000e+00 3.99990943e-01] [6.66666667e-01 3.33333333e-01 7.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66576101e-02] [0.00000000e+00 0.00000000e+00 5.99990943e-01] [6.66666667e-01 3.33333333e-01 9.33324277e-01] [3.33333333e-01 6.66666667e-01 2.66657610e-01] [0.00000000e+00 1.00000000e+00 8.66657610e-01] [6.66666667e-01 3.33333333e-01 1.99990943e-01] [3.33333333e-01 6.66666667e-01 5.33324277e-01] [0.00000000e+00 0.00000000e+00 4.99909434e-02] [6.66666667e-01 3.33333333e-01 3.83324277e-01] [3.33333333e-01 6.66666667e-01 7.16657610e-01] [0.00000000e+00 0.00000000e+00 1.83324277e-01] [6.66666667e-01 3.33333333e-01 5.16657610e-01] [3.33333333e-01 6.66666667e-01 8.49990943e-01] [0.00000000e+00 0.00000000e+00 4.49990943e-01] [6.66666667e-01 3.33333333e-01 7.83324277e-01] [3.33333333e-01 6.66666667e-01 1.16657610e-01] [0.00000000e+00 0.00000000e+00 6.49990943e-01] [6.66666667e-01 3.33333333e-01 9.83324277e-01] [3.33333333e-01 6.66666667e-01 3.16657610e-01] [0.00000000e+00 1.00000000e+00 9.16657610e-01] [6.66666667e-01 3.33333333e-01 2.49990943e-01] [3.33333333e-01 6.66666667e-01 5.83324277e-01]] cellpar = Cell([[3.045601032781581, -5.659947217731636e-19, -6.532746134656305e-17], [-1.5228005163907905, 2.637567864180972, -2.1104322156451437e-16], [-8.017062047572801e-16, -3.235567025471589e-15, 37.30084245353372]]) forces = [[-3.62099933e-26 -1.46138148e-25 1.68473594e-09] [-3.62099933e-26 -1.46138148e-25 1.68473594e-09] [-3.62099933e-26 -1.46138148e-25 1.68473594e-09] [ 1.69862919e-25 6.85541399e-25 -7.90318113e-09] [ 1.69862902e-25 6.85541414e-25 -7.90318113e-09] [ 1.69862902e-25 6.85541414e-25 -7.90318113e-09] [ 3.71082483e-26 1.49763372e-25 -1.72652889e-09] [ 3.71082483e-26 1.49763372e-25 -1.72652889e-09] [ 3.71081148e-26 1.49763487e-25 -1.72652889e-09] [-4.46737473e-26 -1.80296601e-25 2.07852752e-09] [-4.46737473e-26 -1.80296601e-25 2.07852752e-09] [-4.46737473e-26 -1.80296601e-25 2.07852752e-09] [-1.23348762e-25 -4.97817328e-25 5.73902676e-09] [-1.23348779e-25 -4.97817328e-25 5.73902676e-09] [-1.23348779e-25 -4.97817328e-25 5.73902676e-09] [-6.96690981e-26 -2.81174774e-25 3.24148799e-09] [-6.96692316e-26 -2.81174659e-25 3.24148799e-09] [-6.96692316e-26 -2.81174659e-25 3.24148799e-09] [ 2.02188996e-27 8.16004723e-27 -9.40721158e-11] [ 2.02188996e-27 8.16004723e-27 -9.40721158e-11] [ 2.02195670e-27 8.16004723e-27 -9.40721158e-11] [ 1.88373289e-25 7.60241346e-25 -8.76436092e-09] [ 1.88373289e-25 7.60241346e-25 -8.76436092e-09] [ 1.88373316e-25 7.60241318e-25 -8.76436092e-09] [ 7.08925263e-27 2.86111694e-26 -3.29840400e-10] [ 7.08925263e-27 2.86111694e-26 -3.29840400e-10] [ 7.08925263e-27 2.86111694e-26 -3.29840400e-10] [-1.30552755e-25 -5.26891504e-25 6.07420487e-09] [-1.30552755e-25 -5.26891504e-25 6.07420487e-09] [-1.30552755e-25 -5.26891504e-25 6.07420487e-09]] stress = [-7.97672318e-12 -7.97672318e-12 9.54725353e-11 1.24527703e-25 -1.99731033e-25 3.23347147e-28] energy per atom = -6.209779826423707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0