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_1990_SiC__MO_444207127575_000 ==== 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 14:53:45 -224.090031 0.495908 BFGS: 1 14:53:45 -224.116509 0.365086 BFGS: 2 14:53:45 -224.125727 0.379487 BFGS: 3 14:53:45 -224.129917 0.361647 BFGS: 4 14:53:45 -224.140301 0.321653 BFGS: 5 14:53:45 -224.154946 0.261786 BFGS: 6 14:53:45 -224.165531 0.186685 BFGS: 7 14:53:46 -224.173408 0.124826 BFGS: 8 14:53:46 -224.179681 0.123293 BFGS: 9 14:53:46 -224.185660 0.124988 BFGS: 10 14:53:46 -224.188217 0.085776 BFGS: 11 14:53:46 -224.188646 0.031925 BFGS: 12 14:53:46 -224.188706 0.029981 BFGS: 13 14:53:46 -224.188778 0.027735 BFGS: 14 14:53:46 -224.188959 0.034408 BFGS: 15 14:53:46 -224.189238 0.047042 BFGS: 16 14:53:46 -224.189520 0.038166 BFGS: 17 14:53:46 -224.189637 0.014630 BFGS: 18 14:53:46 -224.189655 0.001871 BFGS: 19 14:53:46 -224.189655 0.000086 BFGS: 20 14:53:46 -224.189655 0.000014 BFGS: 21 14:53:46 -224.189655 0.000000 BFGS: 22 14:53:46 -224.189655 0.000000 BFGS: 23 14:53:46 -224.189655 0.000000 Minimization converged after 23 steps. Maximum force component: 2.070584943424949e-09 eV/Angstrom Maximum stress component: 8.74414282904622e-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([[2.5146790936620884, 2.1940747046675004e-18, 1.1811586144223885e-17], [-1.2573395468310438, 2.1777759774769954, -1.183167814645062e-17], [-7.541882835718657e-17, -8.465631723937476e-17, 30.79840322972859]]) forces = [[-4.68214380e-27 -5.25806351e-27 1.91256330e-09] [ 4.68153766e-27 5.25815896e-27 -1.91256330e-09] [-4.68236422e-27 -5.25749086e-27 1.91256330e-09] [ 4.68214380e-27 5.25749086e-27 -1.91256330e-09] [-4.68214380e-27 -5.25787263e-27 1.91256330e-09] [ 4.68213692e-27 5.25740735e-27 -1.91256330e-09] [-3.15476960e-27 -3.54198318e-27 1.28852224e-09] [ 3.15499002e-27 3.54274672e-27 -1.28852224e-09] [-3.15532064e-27 -3.54236495e-27 1.28852224e-09] [ 3.15487981e-27 3.54255583e-27 -1.28852224e-09] [-3.15510023e-27 -3.54217406e-27 1.28852224e-09] [ 3.15510023e-27 3.54255583e-27 -1.28852224e-09] [-4.64172721e-27 -5.20962852e-27 1.89542852e-09] [ 4.64194763e-27 5.21001029e-27 -1.89542852e-09] [-4.64172721e-27 -5.20962852e-27 1.89542852e-09] [ 4.64205784e-27 5.21001029e-27 -1.89542852e-09] [-4.64183742e-27 -5.20943764e-27 1.89542852e-09] [ 4.64194763e-27 5.21001029e-27 -1.89542852e-09] [-5.07108939e-27 -5.69146701e-27 2.07058494e-09] [ 5.07100673e-27 5.69118068e-27 -2.07058494e-09] [-5.07130980e-27 -5.69146701e-27 2.07058494e-09] [ 5.07108939e-27 5.69089435e-27 -2.07058494e-09] [-5.07108939e-27 -5.69146701e-27 2.07058494e-09] [ 5.07130980e-27 5.69070347e-27 -2.07058494e-09] [-1.58770214e-27 -1.78041472e-27 6.48001805e-10] [ 1.58781234e-27 1.78060561e-27 -6.48001805e-10] [-1.58770214e-27 -1.78041472e-27 6.48001805e-10] [ 1.58748172e-27 1.78079649e-27 -6.48001805e-10] [-1.58704089e-27 -1.78041472e-27 6.48001805e-10] [ 1.58748172e-27 1.78079649e-27 -6.48001805e-10]] stress = [-5.17285693e-10 -5.17285693e-10 -8.74414283e-10 -1.24445476e-25 2.11802425e-25 7.63300351e-25] energy per atom = -7.47298851045639 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0