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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 11:27:13 -192.015238 1.001181 BFGS: 1 11:27:14 -192.056952 0.960918 BFGS: 2 11:27:14 -192.179767 0.866868 BFGS: 3 11:27:15 -192.289491 0.816571 BFGS: 4 11:27:15 -192.392589 0.760607 BFGS: 5 11:27:15 -192.490199 0.700747 BFGS: 6 11:27:15 -192.582008 0.637870 BFGS: 7 11:27:15 -192.667241 0.606316 BFGS: 8 11:27:15 -192.745004 0.579566 BFGS: 9 11:27:15 -192.814421 0.535229 BFGS: 10 11:27:16 -192.874687 0.476479 BFGS: 11 11:27:16 -192.925082 0.405534 BFGS: 12 11:27:16 -192.964959 0.323837 BFGS: 13 11:27:16 -192.993728 0.231967 BFGS: 14 11:27:16 -193.010821 0.129111 BFGS: 15 11:27:16 -193.015719 0.025013 BFGS: 16 11:27:16 -193.015768 0.017776 BFGS: 17 11:27:16 -193.015832 0.012478 BFGS: 18 11:27:17 -193.015839 0.012421 BFGS: 19 11:27:17 -193.015875 0.010211 BFGS: 20 11:27:17 -193.015882 0.008934 BFGS: 21 11:27:17 -193.015889 0.007395 BFGS: 22 11:27:17 -193.015900 0.005672 BFGS: 23 11:27:17 -193.015921 0.007139 BFGS: 24 11:27:18 -193.015942 0.005982 BFGS: 25 11:27:18 -193.015953 0.003111 BFGS: 26 11:27:18 -193.015955 0.001227 BFGS: 27 11:27:18 -193.015955 0.000398 BFGS: 28 11:27:18 -193.015955 0.000129 BFGS: 29 11:27:18 -193.015955 0.000024 BFGS: 30 11:27:18 -193.015955 0.000005 BFGS: 31 11:27:18 -193.015955 0.000002 BFGS: 32 11:27:19 -193.015955 0.000001 BFGS: 33 11:27:19 -193.015955 0.000000 BFGS: 34 11:27:19 -193.015955 0.000000 BFGS: 35 11:27:19 -193.015955 0.000000 BFGS: 36 11:27:19 -193.015955 0.000000 BFGS: 37 11:27:19 -193.015955 0.000000 BFGS: 38 11:27:19 -193.015955 0.000000 BFGS: 39 11:27:19 -193.015955 0.000000 BFGS: 40 11:27:19 -193.015955 0.000000 BFGS: 41 11:27:19 -193.015955 0.000000 BFGS: 42 11:27:20 -193.015955 0.000000 BFGS: 43 11:27:20 -193.015955 0.000000 BFGS: 44 11:27:20 -193.015955 0.000000 BFGS: 45 11:27:20 -193.015955 0.000000 BFGS: 46 11:27:20 -193.015955 0.000000 BFGS: 47 11:27:20 -193.015955 0.000000 BFGS: 48 11:27:20 -193.015955 0.000000 BFGS: 49 11:27:20 -193.015955 0.000000 BFGS: 50 11:27:20 -193.015955 0.000000 BFGS: 51 11:27:20 -193.015955 0.000000 BFGS: 52 11:27:21 -193.015955 0.000000 BFGS: 53 11:27:21 -193.015955 0.000000 Minimization converged after 53 steps. Maximum force component: 9.0850319859707e-09 eV/Angstrom Maximum stress component: 1.8800359461995392e-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 1.23415346e-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([[3.026135526880151, 1.648681086214125e-18, -2.262158906457269e-16], [-1.5130677634400755, 2.6207102415728176, -7.067971180728894e-16], [-2.775730538357739e-15, -1.1400079498510246e-14, 37.06243967030799]]) forces = [[-1.36651163e-25 -5.61230819e-25 1.82460284e-09] [-1.36651163e-25 -5.61231278e-25 1.82460284e-09] [-1.36651163e-25 -5.61230819e-25 1.82460284e-09] [ 5.97598386e-25 2.45436868e-24 -7.97932076e-09] [ 5.97598386e-25 2.45436868e-24 -7.97932076e-09] [ 5.97597856e-25 2.45436868e-24 -7.97932076e-09] [ 1.91591301e-25 7.86874565e-25 -2.55818463e-09] [ 1.91591566e-25 7.86874565e-25 -2.55818463e-09] [ 1.91591301e-25 7.86874565e-25 -2.55818463e-09] [-3.97993846e-25 -1.63457855e-24 5.31413062e-09] [-3.97993614e-25 -1.63457878e-24 5.31413062e-09] [-3.97993879e-25 -1.63457878e-24 5.31413062e-09] [-3.39856005e-25 -1.39580904e-24 4.53786934e-09] [-3.39856005e-25 -1.39580904e-24 4.53786934e-09] [-3.39855740e-25 -1.39580904e-24 4.53786934e-09] [-9.41079668e-26 -3.86506511e-25 1.25655915e-09] [-9.41079337e-26 -3.86506511e-25 1.25655915e-09] [-9.41079337e-26 -3.86506511e-25 1.25655915e-09] [ 1.22499563e-25 5.03112509e-25 -1.63565324e-09] [ 1.22499695e-25 5.03112509e-25 -1.63565324e-09] [ 1.22499563e-25 5.03112509e-25 -1.63565324e-09] [ 6.80408547e-25 2.79447570e-24 -9.08503199e-09] [ 6.80408680e-25 2.79447570e-24 -9.08503199e-09] [ 6.80408547e-25 2.79447570e-24 -9.08503199e-09] [-1.31544305e-25 -5.40259767e-25 1.75642153e-09] [-1.31544305e-25 -5.40259767e-25 1.75642153e-09] [-1.31544305e-25 -5.40259767e-25 1.75642153e-09] [-4.91946337e-25 -2.02044783e-24 6.56861735e-09] [-4.91946337e-25 -2.02044829e-24 6.56861735e-09] [-4.91946271e-25 -2.02044783e-24 6.56861735e-09]] stress = [-8.00424058e-11 -8.00424058e-11 1.88003595e-10 8.33011381e-25 -1.37552645e-24 -3.26642725e-26] energy per atom = -6.43386516322241 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0