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_ErhartAlbe_2005SiII_SiC__MO_408791041969_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 15:54:12 -221.127724 0.417688 BFGS: 1 15:54:12 -221.154569 0.324078 BFGS: 2 15:54:12 -221.161040 0.319680 BFGS: 3 15:54:13 -221.163457 0.307162 BFGS: 4 15:54:13 -221.173426 0.239765 BFGS: 5 15:54:13 -221.177935 0.195949 BFGS: 6 15:54:14 -221.183210 0.142147 BFGS: 7 15:54:14 -221.189615 0.173580 BFGS: 8 15:54:14 -221.194413 0.123463 BFGS: 9 15:54:15 -221.195690 0.046312 BFGS: 10 15:54:16 -221.195826 0.013712 BFGS: 11 15:54:16 -221.195840 0.002771 BFGS: 12 15:54:17 -221.195841 0.002754 BFGS: 13 15:54:17 -221.195841 0.002661 BFGS: 14 15:54:18 -221.195842 0.002234 BFGS: 15 15:54:18 -221.195844 0.002839 BFGS: 16 15:54:18 -221.195845 0.001868 BFGS: 17 15:54:19 -221.195846 0.000528 BFGS: 18 15:54:19 -221.195846 0.000040 BFGS: 19 15:54:19 -221.195846 0.000003 BFGS: 20 15:54:19 -221.195846 0.000000 BFGS: 21 15:54:19 -221.195846 0.000000 BFGS: 22 15:54:19 -221.195846 0.000000 Minimization converged after 22 steps. Maximum force component: 7.77633130111255e-09 eV/Angstrom Maximum stress component: 4.449217363146071e-11 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 8.33333334e-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([[2.5213443334066903, -3.5697317990488365e-19, 9.865809120083044e-18], [-1.2606721667033447, 2.183548244418134, -9.86206799201675e-18], [-1.0023963996633601e-16, -7.032399568287048e-17, 30.88003541357514]]) forces = [[-2.06361921e-26 -1.44785451e-26 6.35760343e-09] [ 2.06343136e-26 1.44798849e-26 -6.35760343e-09] [-2.06368551e-26 -1.44783537e-26 6.35760343e-09] [ 2.06360816e-26 1.44798849e-26 -6.35760343e-09] [-2.06360816e-26 -1.44791193e-26 6.35760343e-09] [ 2.06353081e-26 1.44793107e-26 -6.35760343e-09] [-3.02076055e-28 -2.11815073e-28 9.30943563e-11] [ 3.02359210e-28 2.12102159e-28 -9.30943563e-11] [-3.02193460e-28 -2.11623683e-28 9.30943563e-11] [ 3.02635458e-28 2.12006464e-28 -9.30943563e-11] [-3.02414459e-28 -2.11623683e-28 9.30943563e-11] [ 3.02718333e-28 2.12102159e-28 -9.30943563e-11] [-2.52428487e-26 -1.77088809e-26 7.77633130e-09] [ 2.52433460e-26 1.77088809e-26 -7.77633130e-09] [-2.52427382e-26 -1.77096464e-26 7.77633130e-09] [ 2.52428487e-26 1.77088809e-26 -7.77633130e-09] [-2.52426277e-26 -1.77090723e-26 7.77633130e-09] [ 2.52431802e-26 1.77088809e-26 -7.77633130e-09] [ 8.86473613e-27 6.21712721e-27 -2.73034470e-09] [-8.86487426e-27 -6.21808417e-27 2.73034470e-09] [ 8.86517813e-27 6.21636165e-27 -2.73034470e-09] [-8.86473613e-27 -6.21712721e-27 2.73034470e-09] [ 8.86484663e-27 6.21693582e-27 -2.73034470e-09] [-8.86562013e-27 -6.21674443e-27 2.73034470e-09] [ 1.08680508e-26 7.62542399e-27 -3.34823896e-09] [-1.08684376e-26 -7.62532829e-27 3.34823896e-09] [ 1.08679403e-26 7.62542399e-27 -3.34823896e-09] [-1.08682718e-26 -7.62580677e-27 3.34823896e-09] [ 1.08683962e-26 7.62542399e-27 -3.34823896e-09] [-1.08682718e-26 -7.62580677e-27 3.34823896e-09]] stress = [ 4.44921736e-11 4.44921736e-11 -1.91379167e-11 -3.47207164e-27 6.33377988e-27 9.74026045e-27] energy per atom = -7.373194853240483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0