element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 15:05:25 -40.961831 4.929993 BFGS: 1 15:05:25 -41.685445 4.719088 BFGS: 2 15:05:25 -42.377824 4.513517 BFGS: 3 15:05:25 -43.039760 4.313163 BFGS: 4 15:05:25 -43.672028 4.117913 BFGS: 5 15:05:25 -44.275384 3.927657 BFGS: 6 15:05:25 -44.850569 3.742286 BFGS: 7 15:05:25 -45.398309 3.561693 BFGS: 8 15:05:25 -45.919311 3.385774 BFGS: 9 15:05:25 -46.414270 3.214427 BFGS: 10 15:05:25 -46.883863 3.047551 BFGS: 11 15:05:25 -47.328753 2.885048 BFGS: 12 15:05:25 -47.749591 2.726823 BFGS: 13 15:05:25 -48.147009 2.572780 BFGS: 14 15:05:25 -48.521630 2.422829 BFGS: 15 15:05:25 -48.874058 2.276878 BFGS: 16 15:05:25 -49.204888 2.134838 BFGS: 17 15:05:25 -49.514701 1.996624 BFGS: 18 15:05:25 -49.804063 1.862149 BFGS: 19 15:05:25 -50.073528 1.731332 BFGS: 20 15:05:25 -50.323641 1.604090 BFGS: 21 15:05:25 -50.554930 1.480343 BFGS: 22 15:05:25 -50.767915 1.360014 BFGS: 23 15:05:25 -50.963101 1.243025 BFGS: 24 15:05:26 -51.140985 1.129302 BFGS: 25 15:05:26 -51.302051 1.018771 BFGS: 26 15:05:26 -51.446773 0.911360 BFGS: 27 15:05:26 -51.575612 0.806999 BFGS: 28 15:05:26 -51.689022 0.705619 BFGS: 29 15:05:26 -51.787443 0.607151 BFGS: 30 15:05:26 -51.871309 0.511530 BFGS: 31 15:05:26 -51.941041 0.418692 BFGS: 32 15:05:26 -51.997053 0.328571 BFGS: 33 15:05:26 -52.039746 0.241107 BFGS: 34 15:05:26 -52.069514 0.156238 BFGS: 35 15:05:26 -52.086744 0.073905 BFGS: 36 15:05:26 -52.091839 0.002112 BFGS: 37 15:05:26 -52.091843 0.000030 BFGS: 38 15:05:26 -52.091843 0.000000 BFGS: 39 15:05:26 -52.091843 0.000000 Minimization converged after 39 steps. Maximum force component: 1.2343271802745404e-30 eV/Angstrom Maximum stress component: 7.925050726390233e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.3646705975532765, -2.2401124869732742e-32, -4.1058516374509055e-32], [3.921329589095063e-33, 5.3646705975532765, -7.786614807882405e-18], [5.930629634559739e-33, -7.786614807882425e-18, 5.3646705975532765]]) forces = [[ 3.08581795e-31 -2.86540238e-31 -2.64498681e-31] [-5.51038920e-31 -3.52664909e-31 6.61246704e-32] [ 3.52664909e-31 -3.08581795e-31 -1.23432718e-30] [-4.40831136e-32 -2.64498681e-31 -2.64498681e-31] [-3.52664909e-31 -1.03595317e-30 -1.09105706e-30] [-4.40831136e-32 2.64498681e-31 2.20415568e-32] [ 4.40831136e-31 1.23432718e-30 4.40831136e-31] [ 4.84914249e-31 -3.52664909e-31 -1.15718173e-31] [-2.64498681e-31 -9.91870056e-31 -8.81662272e-31] [ 2.64498681e-31 1.91954875e-49 -1.32249341e-31] [-7.93496044e-31 -3.52664909e-31 5.11879667e-49] [-7.27371374e-31 1.10207784e-30 1.01391161e-30] [ 2.64498681e-31 -3.52664909e-31 2.42457125e-31] [-3.58175298e-32 -1.55668495e-31 4.40831136e-32] [ 4.62872693e-31 1.14616095e-30 1.76332454e-31] [ 7.05329817e-31 -1.76332454e-31 -1.76332454e-31]] stress = [-7.92505073e-15 -7.92505073e-15 -7.92505073e-15 4.80950533e-31 2.04853423e-63 1.08910898e-63] energy per atom = -3.255740211038897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0