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_1989_SiC__MO_171585019474_004 ==== 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 10:39:00 -184.608565 0.602057 BFGS: 1 10:39:00 -184.624193 0.574436 BFGS: 2 10:39:00 -184.681965 0.474079 BFGS: 3 10:39:00 -184.726858 0.501112 BFGS: 4 10:39:00 -184.771329 0.586617 BFGS: 5 10:39:00 -184.815268 0.597649 BFGS: 6 10:39:00 -184.856473 0.552552 BFGS: 7 10:39:00 -184.892272 0.461910 BFGS: 8 10:39:00 -184.919889 0.330966 BFGS: 9 10:39:00 -184.936371 0.157528 BFGS: 10 10:39:00 -184.939480 0.033423 BFGS: 11 10:39:01 -184.939737 0.019238 BFGS: 12 10:39:01 -184.939881 0.009051 BFGS: 13 10:39:01 -184.939897 0.009342 BFGS: 14 10:39:01 -184.939936 0.007847 BFGS: 15 10:39:01 -184.939944 0.006827 BFGS: 16 10:39:01 -184.939948 0.006244 BFGS: 17 10:39:01 -184.939950 0.006028 BFGS: 18 10:39:01 -184.939955 0.005911 BFGS: 19 10:39:01 -184.939963 0.008879 BFGS: 20 10:39:01 -184.939973 0.008768 BFGS: 21 10:39:01 -184.939979 0.004560 BFGS: 22 10:39:01 -184.939981 0.000926 BFGS: 23 10:39:02 -184.939981 0.000050 BFGS: 24 10:39:02 -184.939981 0.000011 BFGS: 25 10:39:02 -184.939981 0.000005 BFGS: 26 10:39:02 -184.939981 0.000002 BFGS: 27 10:39:02 -184.939981 0.000001 BFGS: 28 10:39:02 -184.939981 0.000000 BFGS: 29 10:39:02 -184.939981 0.000000 BFGS: 30 10:39:02 -184.939981 0.000000 BFGS: 31 10:39:02 -184.939981 0.000000 BFGS: 32 10:39:02 -184.939981 0.000000 BFGS: 33 10:39:02 -184.939981 0.000000 BFGS: 34 10:39:02 -184.939981 0.000000 BFGS: 35 10:39:02 -184.939981 0.000000 BFGS: 36 10:39:02 -184.939981 0.000000 BFGS: 37 10:39:02 -184.939981 0.000000 BFGS: 38 10:39:02 -184.939981 0.000000 BFGS: 39 10:39:02 -184.939981 0.000000 BFGS: 40 10:39:02 -184.939981 0.000000 BFGS: 41 10:39:02 -184.939981 0.000000 BFGS: 42 10:39:02 -184.939981 0.000000 BFGS: 43 10:39:02 -184.939981 0.000000 BFGS: 44 10:39:02 -184.939981 0.000000 BFGS: 45 10:39:02 -184.939981 0.000000 BFGS: 46 10:39:02 -184.939981 0.000000 BFGS: 47 10:39:02 -184.939981 0.000000 BFGS: 48 10:39:02 -184.939981 0.000000 BFGS: 49 10:39:02 -184.939981 0.000000 Minimization converged after 49 steps. Maximum force component: 8.613256265628996e-09 eV/Angstrom Maximum stress component: 1.7486145284850054e-10 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 8.92169887e-33 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 6.66576100e-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([[3.055450606200454, 7.175115715683556e-18, -6.7159595583960225e-18], [-1.527725303100227, 2.6460978449781556, -7.045118632434302e-17], [-8.285300610724056e-17, -8.282017952551455e-16, 37.421474598541565]]) forces = [[ 7.87817372e-27 7.87505236e-26 -3.55826410e-09] [ 7.87817372e-27 7.87505236e-26 -3.55826410e-09] [ 7.87817372e-27 7.87505236e-26 -3.55826410e-09] [-1.52972164e-26 -1.52911556e-25 6.90915661e-09] [-1.52972164e-26 -1.52911556e-25 6.90915661e-09] [-1.52972164e-26 -1.52911556e-25 6.90915661e-09] [-9.32619319e-27 -9.32220722e-26 4.21215712e-09] [-9.32619319e-27 -9.32220722e-26 4.21215712e-09] [-9.32619319e-27 -9.32220722e-26 4.21215712e-09] [ 7.15867474e-27 7.15569301e-26 -3.23323397e-09] [ 7.15874170e-27 7.15569301e-26 -3.23323397e-09] [ 7.15874170e-27 7.15569301e-26 -3.23323397e-09] [ 1.38321008e-26 1.38269346e-25 -6.24754194e-09] [ 1.38321008e-26 1.38269114e-25 -6.24754194e-09] [ 1.38321008e-26 1.38269346e-25 -6.24754194e-09] [ 5.06901337e-28 5.06700501e-27 -2.28947583e-10] [ 5.06901337e-28 5.06700501e-27 -2.28947583e-10] [ 5.06901337e-28 5.06700501e-27 -2.28947583e-10] [-8.31869603e-29 -8.28631002e-28 3.74513476e-11] [-8.31869603e-29 -8.28399068e-28 3.74513476e-11] [-8.31869603e-29 -8.28399068e-28 3.74513476e-11] [-1.90702113e-26 -1.90626221e-25 8.61325627e-09] [-1.90703117e-26 -1.90626221e-25 8.61325627e-09] [-1.90702447e-26 -1.90626221e-25 8.61325627e-09] [ 3.25236130e-27 3.25107271e-26 -1.46896488e-09] [ 3.25236130e-27 3.25107271e-26 -1.46896488e-09] [ 3.25236130e-27 3.25107271e-26 -1.46896488e-09] [ 1.11478839e-26 1.11434671e-25 -5.03506481e-09] [ 1.11478839e-26 1.11434671e-25 -5.03506481e-09] [ 1.11478839e-26 1.11434671e-25 -5.03506481e-09]] stress = [ 8.79281853e-11 8.79281853e-11 1.74861453e-10 2.78603704e-26 -3.58578734e-26 1.34695058e-26] energy per atom = -6.164666030249262 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0