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 10:38:59 -185.776534 0.737261 BFGS: 1 10:39:00 -185.800108 0.699289 BFGS: 2 10:39:00 -185.878196 0.613882 BFGS: 3 10:39:00 -185.942923 0.564908 BFGS: 4 10:39:00 -186.005402 0.668253 BFGS: 5 10:39:00 -186.066103 0.704012 BFGS: 6 10:39:00 -186.123494 0.686372 BFGS: 7 10:39:00 -186.175589 0.627667 BFGS: 8 10:39:00 -186.220379 0.535918 BFGS: 9 10:39:00 -186.255974 0.415909 BFGS: 10 10:39:00 -186.280577 0.269253 BFGS: 11 10:39:00 -186.292269 0.090852 BFGS: 12 10:39:00 -186.293039 0.028987 BFGS: 13 10:39:00 -186.293172 0.016092 BFGS: 14 10:39:00 -186.293248 0.011673 BFGS: 15 10:39:00 -186.293262 0.012335 BFGS: 16 10:39:00 -186.293290 0.012222 BFGS: 17 10:39:00 -186.293307 0.010769 BFGS: 18 10:39:00 -186.293317 0.008941 BFGS: 19 10:39:00 -186.293323 0.007878 BFGS: 20 10:39:00 -186.293332 0.006643 BFGS: 21 10:39:00 -186.293347 0.009923 BFGS: 22 10:39:00 -186.293369 0.012516 BFGS: 23 10:39:00 -186.293387 0.009337 BFGS: 24 10:39:00 -186.293394 0.003415 BFGS: 25 10:39:00 -186.293395 0.000558 BFGS: 26 10:39:00 -186.293395 0.000059 BFGS: 27 10:39:00 -186.293395 0.000025 BFGS: 28 10:39:00 -186.293395 0.000004 BFGS: 29 10:39:00 -186.293395 0.000002 BFGS: 30 10:39:00 -186.293395 0.000001 BFGS: 31 10:39:00 -186.293395 0.000001 BFGS: 32 10:39:00 -186.293395 0.000000 BFGS: 33 10:39:00 -186.293395 0.000000 BFGS: 34 10:39:00 -186.293395 0.000000 BFGS: 35 10:39:00 -186.293395 0.000000 BFGS: 36 10:39:00 -186.293395 0.000000 BFGS: 37 10:39:00 -186.293395 0.000000 BFGS: 38 10:39:00 -186.293395 0.000000 BFGS: 39 10:39:00 -186.293395 0.000000 BFGS: 40 10:39:00 -186.293395 0.000000 BFGS: 41 10:39:00 -186.293395 0.000000 BFGS: 42 10:39:00 -186.293395 0.000000 BFGS: 43 10:39:00 -186.293395 0.000000 BFGS: 44 10:39:00 -186.293395 0.000000 BFGS: 45 10:39:00 -186.293395 0.000000 BFGS: 46 10:39:00 -186.293395 0.000000 BFGS: 47 10:39:00 -186.293395 0.000000 BFGS: 48 10:39:00 -186.293395 0.000000 BFGS: 49 10:39:00 -186.293395 0.000000 BFGS: 50 10:39:00 -186.293395 0.000000 BFGS: 51 10:39:00 -186.293395 0.000000 BFGS: 52 10:39:00 -186.293395 0.000000 BFGS: 53 10:39:00 -186.293395 0.000000 BFGS: 54 10:39:00 -186.293395 0.000000 Minimization converged after 54 steps. Maximum force component: 8.764143188955133e-09 eV/Angstrom Maximum stress component: 9.546995946299792e-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 = [[0.00000000e+00 1.16693748e-32 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([[3.04560103278158, 3.0941934462399495e-18, -6.532746134644728e-17], [-1.52280051639079, 2.6375678641809728, -2.110432215642819e-16], [-8.017062047558595e-16, -3.235567025467483e-15, 37.300842453533704]]) forces = [[-3.62092538e-26 -1.46135164e-25 1.68470153e-09] [-3.62092538e-26 -1.46135164e-25 1.68470153e-09] [-3.62092538e-26 -1.46135164e-25 1.68470153e-09] [ 1.69863433e-25 6.85542246e-25 -7.90319339e-09] [ 1.69863433e-25 6.85542015e-25 -7.90319339e-09] [ 1.69863299e-25 6.85542246e-25 -7.90319339e-09] [ 3.71104521e-26 1.49769187e-25 -1.72660658e-09] [ 3.71100517e-26 1.49769880e-25 -1.72660658e-09] [ 3.71101851e-26 1.49769880e-25 -1.72660658e-09] [-4.46721665e-26 -1.80288912e-25 2.07844155e-09] [-4.46724334e-26 -1.80288219e-25 2.07844155e-09] [-4.46724334e-26 -1.80288219e-25 2.07844155e-09] [-1.23352403e-25 -4.97831723e-25 5.73919536e-09] [-1.23352403e-25 -4.97831954e-25 5.73919536e-09] [-1.23352670e-25 -4.97831954e-25 5.73919536e-09] [-6.96682243e-26 -2.81169554e-25 3.24143180e-09] [-6.96682910e-26 -2.81169323e-25 3.24143180e-09] [-6.96681575e-26 -2.81169554e-25 3.24143180e-09] [ 2.02567586e-27 8.17317179e-27 -9.42234207e-11] [ 2.02540891e-27 8.17317179e-27 -9.42234207e-11] [ 2.02574259e-27 8.17294060e-27 -9.42234207e-11] [ 1.88367541e-25 7.60223385e-25 -8.76414319e-09] [ 1.88367541e-25 7.60223385e-25 -8.76414319e-09] [ 1.88367541e-25 7.60223385e-25 -8.76414319e-09] [ 7.08765607e-27 2.86047259e-26 -3.29766117e-10] [ 7.08765607e-27 2.86047259e-26 -3.29766117e-10] [ 7.08818997e-27 2.86042635e-26 -3.29766117e-10] [-1.30551910e-25 -5.26888095e-25 6.07416556e-09] [-1.30551910e-25 -5.26888095e-25 6.07416556e-09] [-1.30551910e-25 -5.26888095e-25 6.07416556e-09]] stress = [-7.97661684e-12 -7.97661684e-12 9.54699595e-11 1.24524334e-25 -1.99725646e-25 -7.94295754e-29] energy per atom = -6.2097798264237065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0