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 11:27:09 -190.131024 0.260220 BFGS: 1 11:27:10 -190.136482 0.232356 BFGS: 2 11:27:10 -190.139993 0.207576 BFGS: 3 11:27:10 -190.143727 0.185054 BFGS: 4 11:27:10 -190.151431 0.223257 BFGS: 5 11:27:10 -190.160603 0.243997 BFGS: 6 11:27:10 -190.169481 0.158950 BFGS: 7 11:27:10 -190.173796 0.071540 BFGS: 8 11:27:10 -190.174890 0.031788 BFGS: 9 11:27:10 -190.175049 0.013369 BFGS: 10 11:27:10 -190.175090 0.012970 BFGS: 11 11:27:10 -190.175126 0.013255 BFGS: 12 11:27:10 -190.175156 0.011838 BFGS: 13 11:27:10 -190.175172 0.006411 BFGS: 14 11:27:10 -190.175177 0.006626 BFGS: 15 11:27:10 -190.175180 0.006783 BFGS: 16 11:27:10 -190.175186 0.006700 BFGS: 17 11:27:10 -190.175197 0.008744 BFGS: 18 11:27:10 -190.175211 0.008696 BFGS: 19 11:27:10 -190.175221 0.004711 BFGS: 20 11:27:10 -190.175224 0.001031 BFGS: 21 11:27:10 -190.175224 0.000068 BFGS: 22 11:27:10 -190.175224 0.000024 BFGS: 23 11:27:10 -190.175224 0.000013 BFGS: 24 11:27:11 -190.175224 0.000005 BFGS: 25 11:27:11 -190.175224 0.000002 BFGS: 26 11:27:11 -190.175224 0.000002 BFGS: 27 11:27:11 -190.175224 0.000001 BFGS: 28 11:27:11 -190.175224 0.000001 BFGS: 29 11:27:11 -190.175224 0.000001 BFGS: 30 11:27:11 -190.175224 0.000000 BFGS: 31 11:27:11 -190.175224 0.000000 Minimization converged after 31 steps. Maximum force component: 3.1325988284850825e-09 eV/Angstrom Maximum stress component: 1.1217166696104372e-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 = [[1.11922122e-36 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([[3.082510379019449, 1.80307287527671e-18, -1.430708064158069e-17], [-1.5412551895097244, 2.6695322956600407, -5.869377373184484e-17], [-1.7603280316893086e-16, -7.133206445478864e-16, 37.75288777768251]]) forces = [[ 1.05913331e-26 4.29246416e-26 -2.27176075e-09] [ 1.05913331e-26 4.29246416e-26 -2.27176075e-09] [ 1.05913331e-26 4.29246416e-26 -2.27176075e-09] [ 1.06044114e-26 4.29712271e-26 -2.27427585e-09] [ 1.06044114e-26 4.29712271e-26 -2.27427585e-09] [ 1.06044114e-26 4.29712271e-26 -2.27427585e-09] [-3.43513204e-29 -1.38417110e-28 7.33818570e-12] [-3.43513204e-29 -1.38417110e-28 7.33818570e-12] [-3.43513204e-29 -1.38534104e-28 7.33818570e-12] [ 7.32066179e-27 2.96650413e-26 -1.57002626e-09] [ 7.32039161e-27 2.96648073e-26 -1.57002626e-09] [ 7.32039161e-27 2.96648073e-26 -1.57002626e-09] [ 2.15021448e-27 8.70994894e-27 -4.60997418e-10] [ 2.15006250e-27 8.71029992e-27 -4.60997418e-10] [ 2.14979232e-27 8.71029992e-27 -4.60997418e-10] [-2.79561509e-27 -1.13285366e-26 5.99569033e-10] [-2.79564886e-27 -1.13285366e-26 5.99569033e-10] [-2.79564886e-27 -1.13285366e-26 5.99569033e-10] [-7.84258986e-27 -3.17797658e-26 1.68196160e-09] [-7.84258986e-27 -3.17797658e-26 1.68196160e-09] [-7.84258986e-27 -3.17797658e-26 1.68196160e-09] [-5.24143872e-27 -2.12393734e-26 1.12410553e-09] [-5.24143872e-27 -2.12393734e-26 1.12410553e-09] [-5.24143872e-27 -2.12393734e-26 1.12410553e-09] [-1.46060284e-26 -5.91892492e-26 3.13259883e-09] [-1.46060284e-26 -5.91892492e-26 3.13259883e-09] [-1.46057582e-26 -5.91892492e-26 3.13259883e-09] [-1.46824895e-28 -5.94964271e-28 3.14888116e-11] [-1.46824895e-28 -5.94964271e-28 3.14888116e-11] [-1.46824895e-28 -5.94964271e-28 3.14888116e-11]] stress = [ 5.72504030e-12 5.72504030e-12 -1.12171667e-11 -3.12650092e-27 5.09801561e-27 1.65011154e-27] energy per atom = -6.339174124282954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0