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_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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 -190.131024 0.260220 BFGS: 1 13:14:48 -190.136482 0.232356 BFGS: 2 13:14:48 -190.139993 0.207576 BFGS: 3 13:14:48 -190.143727 0.185054 BFGS: 4 13:14:48 -190.151431 0.223257 BFGS: 5 13:14:49 -190.160603 0.243997 BFGS: 6 13:14:49 -190.169481 0.158950 BFGS: 7 13:14:49 -190.173796 0.071540 BFGS: 8 13:14:49 -190.174890 0.031788 BFGS: 9 13:14:49 -190.175049 0.013369 BFGS: 10 13:14:49 -190.175090 0.012970 BFGS: 11 13:14:49 -190.175126 0.013255 BFGS: 12 13:14:50 -190.175156 0.011838 BFGS: 13 13:14:50 -190.175172 0.006411 BFGS: 14 13:14:51 -190.175177 0.006626 BFGS: 15 13:14:51 -190.175180 0.006783 BFGS: 16 13:14:52 -190.175186 0.006700 BFGS: 17 13:14:52 -190.175197 0.008744 BFGS: 18 13:14:52 -190.175211 0.008696 BFGS: 19 13:14:52 -190.175221 0.004711 BFGS: 20 13:14:52 -190.175224 0.001031 BFGS: 21 13:14:52 -190.175224 0.000068 BFGS: 22 13:14:52 -190.175224 0.000024 BFGS: 23 13:14:52 -190.175224 0.000013 BFGS: 24 13:14:52 -190.175224 0.000005 BFGS: 25 13:14:52 -190.175224 0.000002 BFGS: 26 13:14:52 -190.175224 0.000002 BFGS: 27 13:14:53 -190.175224 0.000001 BFGS: 28 13:14:53 -190.175224 0.000001 BFGS: 29 13:14:53 -190.175224 0.000001 BFGS: 30 13:14:53 -190.175224 0.000000 BFGS: 31 13:14:53 -190.175224 0.000000 Minimization converged after 31 steps. Maximum force component: 3.1324656757369963e-09 eV/Angstrom Maximum stress component: 1.1215548685950053e-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 = [[3.42288746e-33 0.00000000e+00 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([[3.082510379019451, 1.4397900028308958e-18, -1.4307080641531237e-17], [-1.5412551895097255, 2.669532295660044, -5.869377373165537e-17], [-1.7603280316832312e-16, -7.133206445448462e-16, 37.75288777768252]]) forces = [[ 1.05922587e-26 4.29219819e-26 -2.27166952e-09] [ 1.05922587e-26 4.29219819e-26 -2.27166952e-09] [ 1.05922587e-26 4.29219819e-26 -2.27166952e-09] [ 1.06045001e-26 4.29715865e-26 -2.27429487e-09] [ 1.06045170e-26 4.29715865e-26 -2.27429487e-09] [ 1.06045001e-26 4.29715865e-26 -2.27429487e-09] [-3.39587726e-29 -1.37607839e-28 7.28297060e-12] [-3.39587726e-29 -1.37607839e-28 7.28297060e-12] [-3.39587726e-29 -1.37607839e-28 7.28297060e-12] [ 7.32034519e-27 2.96635244e-26 -1.56995836e-09] [ 7.32034519e-27 2.96635244e-26 -1.56995836e-09] [ 7.32034519e-27 2.96635244e-26 -1.56995836e-09] [ 2.14966883e-27 8.71011296e-27 -4.60999907e-10] [ 2.14977859e-27 8.71011296e-27 -4.60999907e-10] [ 2.14966883e-27 8.71011296e-27 -4.60999907e-10] [-2.79567082e-27 -1.13286255e-26 5.99573743e-10] [-2.79567082e-27 -1.13286255e-26 5.99573743e-10] [-2.79567082e-27 -1.13286255e-26 5.99573743e-10] [-7.84256616e-27 -3.17807249e-26 1.68199997e-09] [-7.84263371e-27 -3.17807249e-26 1.68199997e-09] [-7.84263371e-27 -3.17807249e-26 1.68199997e-09] [-5.24163047e-27 -2.12401505e-26 1.12414666e-09] [-5.24163047e-27 -2.12401505e-26 1.12414666e-09] [-5.24163047e-27 -2.12401505e-26 1.12414666e-09] [-1.46059479e-26 -5.91862654e-26 3.13246568e-09] [-1.46059479e-26 -5.91862654e-26 3.13246568e-09] [-1.46059479e-26 -5.91862654e-26 3.13246568e-09] [-1.46665797e-28 -5.94319576e-28 3.14546907e-11] [-1.46665797e-28 -5.94319576e-28 3.14546907e-11] [-1.46665797e-28 -5.94319576e-28 3.14546907e-11]] stress = [ 5.72821139e-12 5.72821139e-12 -1.12155487e-11 -3.12597442e-27 5.09729888e-27 5.54382568e-29] energy per atom = -6.339174124282949 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0