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_1994_SiC__MO_794973922560_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 12:12:16 -192.014272 1.001151 BFGS: 1 12:12:16 -192.055984 0.960895 BFGS: 2 12:12:16 -192.178797 0.866847 BFGS: 3 12:12:16 -192.288520 0.816555 BFGS: 4 12:12:16 -192.391616 0.760597 BFGS: 5 12:12:16 -192.489226 0.700743 BFGS: 6 12:12:16 -192.581035 0.637874 BFGS: 7 12:12:16 -192.666268 0.606305 BFGS: 8 12:12:16 -192.744033 0.579568 BFGS: 9 12:12:16 -192.813453 0.535245 BFGS: 10 12:12:16 -192.873724 0.476511 BFGS: 11 12:12:16 -192.924125 0.405585 BFGS: 12 12:12:16 -192.964011 0.323908 BFGS: 13 12:12:16 -192.992791 0.232061 BFGS: 14 12:12:16 -193.009897 0.129234 BFGS: 15 12:12:16 -193.014807 0.025021 BFGS: 16 12:12:16 -193.014857 0.017784 BFGS: 17 12:12:16 -193.014920 0.012475 BFGS: 18 12:12:16 -193.014928 0.012419 BFGS: 19 12:12:16 -193.014964 0.010208 BFGS: 20 12:12:16 -193.014971 0.008932 BFGS: 21 12:12:16 -193.014978 0.007395 BFGS: 22 12:12:16 -193.014989 0.005670 BFGS: 23 12:12:16 -193.015010 0.007139 BFGS: 24 12:12:16 -193.015031 0.005984 BFGS: 25 12:12:16 -193.015041 0.003115 BFGS: 26 12:12:16 -193.015043 0.001229 BFGS: 27 12:12:16 -193.015044 0.000399 BFGS: 28 12:12:16 -193.015044 0.000130 BFGS: 29 12:12:16 -193.015044 0.000024 BFGS: 30 12:12:16 -193.015044 0.000005 BFGS: 31 12:12:16 -193.015044 0.000002 BFGS: 32 12:12:16 -193.015044 0.000001 BFGS: 33 12:12:16 -193.015044 0.000000 BFGS: 34 12:12:16 -193.015044 0.000000 BFGS: 35 12:12:16 -193.015044 0.000000 BFGS: 36 12:12:16 -193.015044 0.000000 BFGS: 37 12:12:16 -193.015044 0.000000 BFGS: 38 12:12:17 -193.015044 0.000000 BFGS: 39 12:12:17 -193.015044 0.000000 BFGS: 40 12:12:17 -193.015044 0.000000 BFGS: 41 12:12:17 -193.015044 0.000000 BFGS: 42 12:12:17 -193.015044 0.000000 BFGS: 43 12:12:17 -193.015044 0.000000 BFGS: 44 12:12:17 -193.015044 0.000000 BFGS: 45 12:12:17 -193.015044 0.000000 BFGS: 46 12:12:17 -193.015044 0.000000 BFGS: 47 12:12:17 -193.015044 0.000000 BFGS: 48 12:12:17 -193.015044 0.000000 BFGS: 49 12:12:17 -193.015044 0.000000 BFGS: 50 12:12:17 -193.015044 0.000000 BFGS: 51 12:12:18 -193.015044 0.000000 BFGS: 52 12:12:18 -193.015044 0.000000 BFGS: 53 12:12:18 -193.015044 0.000000 Minimization converged after 53 steps. Maximum force component: 9.107935609412959e-09 eV/Angstrom Maximum stress component: 1.882758741895487e-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 5.43359355e-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 6.66576101e-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([[3.0261292071900887, 5.13835103587511e-18, -2.257956024956783e-16], [-1.5130646035950444, 2.6207047685606804, -7.07192998400792e-16], [-2.7705764470403493e-15, -1.1402709698362964e-14, 37.062362270234495]]) forces = [[-1.36664444e-25 -5.62462366e-25 1.82817809e-09] [-1.36664444e-25 -5.62462366e-25 1.82817809e-09] [-1.36664444e-25 -5.62462366e-25 1.82817809e-09] [ 5.98009573e-25 2.46119524e-24 -7.99965201e-09] [ 5.98009573e-25 2.46119524e-24 -7.99965201e-09] [ 5.98009573e-25 2.46119524e-24 -7.99965201e-09] [ 1.92242006e-25 7.91199891e-25 -2.57164637e-09] [ 1.92242006e-25 7.91199891e-25 -2.57164637e-09] [ 1.92242006e-25 7.91199891e-25 -2.57164637e-09] [-3.98476327e-25 -1.63998983e-24 5.33047686e-09] [-3.98476062e-25 -1.63998983e-24 5.33047686e-09] [-3.98476062e-25 -1.63998983e-24 5.33047686e-09] [-3.39902382e-25 -1.39891761e-24 4.54691848e-09] [-3.39902382e-25 -1.39891761e-24 4.54691848e-09] [-3.39902382e-25 -1.39891761e-24 4.54691848e-09] [-9.39528651e-26 -3.86676660e-25 1.25681972e-09] [-9.39528651e-26 -3.86676660e-25 1.25681972e-09] [-9.39528651e-26 -3.86676660e-25 1.25681972e-09] [ 1.22612800e-25 5.04630784e-25 -1.64020741e-09] [ 1.22612800e-25 5.04630784e-25 -1.64020741e-09] [ 1.22612800e-25 5.04630784e-25 -1.64020741e-09] [ 6.80858702e-25 2.80217286e-24 -9.10793561e-09] [ 6.80858702e-25 2.80217286e-24 -9.10793561e-09] [ 6.80858702e-25 2.80217286e-24 -9.10793561e-09] [-1.31978095e-25 -5.43175016e-25 1.76548818e-09] [-1.31978095e-25 -5.43175016e-25 1.76548818e-09] [-1.31978095e-25 -5.43175016e-25 1.76548818e-09] [-4.92748744e-25 -2.02797746e-24 6.59156063e-09] [-4.92748744e-25 -2.02797746e-24 6.59156063e-09] [-4.92749009e-25 -2.02797746e-24 6.59156063e-09]] stress = [-8.01999110e-11 -8.01999110e-11 1.88275874e-10 3.42421840e-26 8.05296470e-27 4.27423212e-25] energy per atom = -6.433834787534031 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0