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 16:43:39 -40.961831 4.9300 BFGS: 1 16:43:39 -41.685445 4.7191 BFGS: 2 16:43:39 -42.377824 4.5135 BFGS: 3 16:43:39 -43.039760 4.3132 BFGS: 4 16:43:39 -43.672028 4.1179 BFGS: 5 16:43:39 -44.275384 3.9277 BFGS: 6 16:43:39 -44.850569 3.7423 BFGS: 7 16:43:39 -45.398309 3.5617 BFGS: 8 16:43:39 -45.919311 3.3858 BFGS: 9 16:43:39 -46.414270 3.2144 BFGS: 10 16:43:40 -46.883863 3.0476 BFGS: 11 16:43:40 -47.328753 2.8850 BFGS: 12 16:43:40 -47.749591 2.7268 BFGS: 13 16:43:40 -48.147009 2.5728 BFGS: 14 16:43:40 -48.521630 2.4228 BFGS: 15 16:43:40 -48.874058 2.2769 BFGS: 16 16:43:40 -49.204888 2.1348 BFGS: 17 16:43:40 -49.514701 1.9966 BFGS: 18 16:43:40 -49.804063 1.8621 BFGS: 19 16:43:40 -50.073528 1.7313 BFGS: 20 16:43:40 -50.323641 1.6041 BFGS: 21 16:43:40 -50.554930 1.4803 BFGS: 22 16:43:40 -50.767915 1.3600 BFGS: 23 16:43:40 -50.963101 1.2430 BFGS: 24 16:43:40 -51.140985 1.1293 BFGS: 25 16:43:40 -51.302051 1.0188 BFGS: 26 16:43:40 -51.446773 0.9114 BFGS: 27 16:43:40 -51.575612 0.8070 BFGS: 28 16:43:40 -51.689022 0.7056 BFGS: 29 16:43:40 -51.787443 0.6072 BFGS: 30 16:43:40 -51.871309 0.5115 BFGS: 31 16:43:40 -51.941041 0.4187 BFGS: 32 16:43:40 -51.997053 0.3286 BFGS: 33 16:43:40 -52.039746 0.2411 BFGS: 34 16:43:40 -52.069514 0.1562 BFGS: 35 16:43:40 -52.086744 0.0739 BFGS: 36 16:43:40 -52.091839 0.0021 BFGS: 37 16:43:40 -52.091843 0.0000 BFGS: 38 16:43:40 -52.091843 0.0000 BFGS: 39 16:43:40 -52.091843 0.0000 Minimization converged after 39 steps. Maximum force component: 7.053298172997373e-31 eV/Angstrom Maximum stress component: 7.70333243337656e-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, -2.7656270657927737e-33, 5.274599936760296e-33], [7.692946582197586e-33, 5.3646705975532765, -2.8593207310266455e-17], [-5.6179063286124936e-33, -2.859320731026643e-17, 5.3646705975532765]]) forces = [[-6.61246704e-32 -4.40831136e-32 -2.20415568e-31] [-1.32249341e-31 1.76332454e-31 -9.39835975e-49] [ 4.84914249e-31 -4.40831136e-32 8.81662272e-32] [ 3.08581795e-31 2.42457125e-31 -1.29227447e-48] [ 5.40018141e-31 2.20415568e-32 3.30623352e-32] [ 4.61640278e-64 2.34958994e-48 -4.40831136e-31] [-1.76332454e-31 -7.05329817e-31 4.40831136e-32] [-1.10207784e-31 1.10207784e-31 -1.32249341e-31] [ 5.28997363e-31 4.40831136e-32 1.32249341e-31] [ 8.81662272e-32 -1.32249341e-31 7.05329817e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.40831136e-31 4.40831136e-32 4.40831136e-31] [-4.40831136e-32 1.10207784e-31 1.98374011e-31] [ 4.51229083e-65 1.76332454e-31 1.98374011e-31] [-5.95122033e-31 2.20415568e-31 1.32249341e-31] [-8.81662272e-32 -8.81662272e-32 -8.81662272e-32]] stress = [-7.70333243e-15 -7.70333243e-15 -7.70333243e-15 -1.50141636e-31 3.56905378e-35 9.51632259e-52] energy per atom = -3.2557402110389004 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0