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_1994_SiC__MO_794973922560_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 16:38:52 -224.090031 0.495908 BFGS: 1 16:38:52 -224.116509 0.365086 BFGS: 2 16:38:52 -224.125727 0.379487 BFGS: 3 16:38:52 -224.129917 0.361647 BFGS: 4 16:38:52 -224.140301 0.321653 BFGS: 5 16:38:52 -224.154946 0.261786 BFGS: 6 16:38:52 -224.165531 0.186685 BFGS: 7 16:38:52 -224.173408 0.124826 BFGS: 8 16:38:52 -224.179681 0.123293 BFGS: 9 16:38:52 -224.185660 0.124988 BFGS: 10 16:38:52 -224.188217 0.085776 BFGS: 11 16:38:52 -224.188646 0.031925 BFGS: 12 16:38:52 -224.188706 0.029981 BFGS: 13 16:38:52 -224.188778 0.027735 BFGS: 14 16:38:52 -224.188959 0.034408 BFGS: 15 16:38:52 -224.189238 0.047042 BFGS: 16 16:38:52 -224.189520 0.038166 BFGS: 17 16:38:52 -224.189637 0.014630 BFGS: 18 16:38:52 -224.189655 0.001871 BFGS: 19 16:38:52 -224.189655 0.000086 BFGS: 20 16:38:52 -224.189655 0.000014 BFGS: 21 16:38:52 -224.189655 0.000000 BFGS: 22 16:38:52 -224.189655 0.000000 BFGS: 23 16:38:52 -224.189655 0.000000 Minimization converged after 23 steps. Maximum force component: 2.07062314566902e-09 eV/Angstrom Maximum stress component: 8.744141565225806e-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([[2.5146790936620875, 1.1470518873590228e-18, 1.1811586144223762e-17], [-1.2573395468310433, 2.1777759774769945, -1.1831678146450472e-17], [-7.541882835718816e-17, -8.465631723937328e-17, 30.798403229728603]]) forces = [[-4.68213378e-27 -5.25788191e-27 1.91260140e-09] [ 4.68165851e-27 5.25783419e-27 -1.91260140e-09] [-4.68179627e-27 -5.25797735e-27 1.91260140e-09] [ 4.68223710e-27 5.25759558e-27 -1.91260140e-09] [-4.68223710e-27 -5.25759558e-27 1.91260140e-09] [ 4.68204423e-27 5.25807279e-27 -1.91260140e-09] [-3.15708456e-27 -3.54064766e-27 1.28852248e-09] [ 3.15664373e-27 3.54055222e-27 -1.28852248e-09] [-3.15680904e-27 -3.54083854e-27 1.28852248e-09] [ 3.15686414e-27 3.54064766e-27 -1.28852248e-09] [-3.15664373e-27 -3.54102943e-27 1.28852248e-09] [ 3.15675394e-27 3.54064766e-27 -1.28852248e-09] [-4.64198449e-27 -5.21039186e-27 1.89556733e-09] [ 4.64190184e-27 5.21058275e-27 -1.89556733e-09] [-4.64184673e-27 -5.21077363e-27 1.89556733e-09] [ 4.64198449e-27 5.21039186e-27 -1.89556733e-09] [-4.64209470e-27 -5.21029642e-27 1.89556733e-09] [ 4.64151611e-27 5.21058275e-27 -1.89556733e-09] [-5.06964003e-27 -5.69176290e-27 2.07062315e-09] [ 5.07025995e-27 5.69209695e-27 -2.07062315e-09] [-5.07008086e-27 -5.69195378e-27 2.07062315e-09] [ 5.06983289e-27 5.69214467e-27 -2.07062315e-09] [-5.06930941e-27 -5.69195378e-27 2.07062315e-09] [ 5.07030128e-27 5.69195378e-27 -2.07062315e-09] [-1.58720545e-27 -1.78045014e-27 6.47945243e-10] [ 1.58734321e-27 1.78045014e-27 -6.47945243e-10] [-1.58690238e-27 -1.78064102e-27 6.47945243e-10] [ 1.58692994e-27 1.78087963e-27 -6.47945243e-10] [-1.58750852e-27 -1.78083191e-27 6.47945243e-10] [ 1.58734321e-27 1.78025925e-27 -6.47945243e-10]] stress = [-5.17287659e-10 -5.17287659e-10 -8.74414157e-10 -1.24445477e-25 2.11802380e-25 2.11768014e-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