element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:46:46 -221.048656 0.3952 BFGS: 1 15:46:47 -221.074362 0.3223 BFGS: 2 15:46:47 -221.081117 0.3147 BFGS: 3 15:46:47 -221.083465 0.3036 BFGS: 4 15:46:47 -221.094248 0.2294 BFGS: 5 15:46:47 -221.098388 0.1882 BFGS: 6 15:46:47 -221.104122 0.1269 BFGS: 7 15:46:47 -221.109950 0.1448 BFGS: 8 15:46:47 -221.114292 0.1021 BFGS: 9 15:46:47 -221.115331 0.0276 BFGS: 10 15:46:47 -221.115424 0.0029 BFGS: 11 15:46:47 -221.115426 0.0009 BFGS: 12 15:46:47 -221.115426 0.0008 BFGS: 13 15:46:47 -221.115426 0.0008 BFGS: 14 15:46:48 -221.115426 0.0006 BFGS: 15 15:46:48 -221.115426 0.0006 BFGS: 16 15:46:48 -221.115426 0.0002 BFGS: 17 15:46:48 -221.115426 0.0000 BFGS: 18 15:46:48 -221.115426 0.0000 BFGS: 19 15:46:48 -221.115426 0.0000 BFGS: 20 15:46:48 -221.115426 0.0000 BFGS: 21 15:46:48 -221.115426 0.0000 Minimization converged after 21 steps. Maximum force component: 9.099456382832832e-09 eV/Angstrom Maximum stress component: 1.1777986711983457e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.5212787151938194, 1.7039156632941956e-19, 9.889170718156954e-18], [-1.2606393575969093, 2.183491417378838, -9.885668109959047e-18], [-9.995121293896878e-17, -7.049049106984902e-17, 30.879231758071256]]) forces = [[ 2.94530661e-26 2.07724393e-26 -9.09945638e-09] [-2.94529556e-26 -2.07720566e-26 9.09945638e-09] [ 2.94531766e-26 2.07724393e-26 -9.09945638e-09] [-2.94537567e-26 -2.07720087e-26 9.09945638e-09] [ 2.94527346e-26 2.07724393e-26 -9.09945638e-09] [-2.94538120e-26 -2.07720566e-26 9.09945638e-09] [ 3.64754088e-27 2.57215175e-27 -1.12676290e-09] [-3.64737514e-27 -2.57196036e-27 1.12676290e-09] [ 3.64715415e-27 2.57234313e-27 -1.12676290e-09] [-3.64770663e-27 -2.57176897e-27 1.12676290e-09] [ 3.64660166e-27 2.57215175e-27 -1.12676290e-09] [-3.64737514e-27 -2.57196036e-27 1.12676290e-09] [-3.95398945e-28 -2.79010558e-28 1.22224027e-10] [ 3.95564690e-28 2.79106251e-28 -1.22224027e-10] [-3.95619938e-28 -2.79010558e-28 1.22224027e-10] [ 3.95398945e-28 2.79010558e-28 -1.22224027e-10] [-3.95564690e-28 -2.79106251e-28 1.22224027e-10] [ 3.95619938e-28 2.79010558e-28 -1.22224027e-10] [-7.32541141e-27 -5.16570030e-27 2.26306661e-09] [ 7.32568765e-27 5.16608308e-27 -2.26306661e-09] [-7.32546666e-27 -5.16570030e-27 2.26306661e-09] [ 7.32563240e-27 5.16608308e-27 -2.26306661e-09] [-7.32541141e-27 -5.16570030e-27 2.26306661e-09] [ 7.32563240e-27 5.16608308e-27 -2.26306661e-09] [-7.10989804e-27 -5.01339801e-27 2.19634870e-09] [ 7.10967705e-27 5.01339801e-27 -2.19634870e-09] [-7.11011903e-27 -5.01339801e-27 2.19634870e-09] [ 7.10957000e-27 5.01330232e-27 -2.19634870e-09] [-7.10989804e-27 -5.01339801e-27 2.19634870e-09] [ 7.10945605e-27 5.01339801e-27 -2.19634870e-09]] stress = [-1.17779867e-10 -1.17779867e-10 -6.11022583e-12 -1.40648166e-27 1.58920455e-27 8.19164254e-26] energy per atom = -7.370514209744426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0