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 15:46:47 -221.127724 0.4177 BFGS: 1 15:46:47 -221.154569 0.3241 BFGS: 2 15:46:47 -221.161040 0.3197 BFGS: 3 15:46:47 -221.163457 0.3072 BFGS: 4 15:46:47 -221.173426 0.2398 BFGS: 5 15:46:47 -221.177935 0.1959 BFGS: 6 15:46:47 -221.183210 0.1421 BFGS: 7 15:46:47 -221.189615 0.1736 BFGS: 8 15:46:47 -221.194413 0.1235 BFGS: 9 15:46:47 -221.195690 0.0463 BFGS: 10 15:46:47 -221.195826 0.0137 BFGS: 11 15:46:47 -221.195840 0.0028 BFGS: 12 15:46:47 -221.195841 0.0028 BFGS: 13 15:46:47 -221.195841 0.0027 BFGS: 14 15:46:47 -221.195842 0.0022 BFGS: 15 15:46:47 -221.195844 0.0028 BFGS: 16 15:46:48 -221.195845 0.0019 BFGS: 17 15:46:48 -221.195846 0.0005 BFGS: 18 15:46:48 -221.195846 0.0000 BFGS: 19 15:46:48 -221.195846 0.0000 BFGS: 20 15:46:48 -221.195846 0.0000 BFGS: 21 15:46:48 -221.195846 0.0000 BFGS: 22 15:46:48 -221.195846 0.0000 Minimization converged after 22 steps. Maximum force component: 7.775969183369352e-09 eV/Angstrom Maximum stress component: 4.449657984476786e-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([[2.5213443334066916, -3.34531419097192e-19, 9.865809120083136e-18], [-1.2606721667033454, 2.1835482444181356, -9.862067992016864e-18], [-1.0023963996633489e-16, -7.032399568287109e-17, 30.880035413575136]]) forces = [[-2.06374294e-26 -1.44781001e-26 6.35757610e-09] [ 2.06374294e-26 1.44782915e-26 -6.35757610e-09] [-2.06375399e-26 -1.44782915e-26 6.35757610e-09] [ 2.06373189e-26 1.44782915e-26 -6.35757610e-09] [-2.06368493e-26 -1.44782915e-26 6.35757610e-09] [ 2.06372637e-26 1.44783872e-26 -6.35757610e-09] [-3.03648112e-28 -2.12944638e-28 9.33382353e-11] [ 3.02819366e-28 2.12083380e-28 -9.33382353e-11] [-3.03648112e-28 -2.12561856e-28 9.33382353e-11] [ 3.02764117e-28 2.12179075e-28 -9.33382353e-11] [-3.03648112e-28 -2.12561856e-28 9.33382353e-11] [ 3.01935371e-28 2.12370466e-28 -9.33382353e-11] [-2.52411207e-26 -1.77092046e-26 7.77596918e-09] [ 2.52411207e-26 1.77086304e-26 -7.77596918e-09] [-2.52408997e-26 -1.77088218e-26 7.77596918e-09] [ 2.52415627e-26 1.77084390e-26 -7.77596918e-09] [-2.52408652e-26 -1.77093959e-26 7.77596918e-09] [ 2.52413417e-26 1.77088218e-26 -7.77596918e-09] [ 8.86247455e-27 6.21839440e-27 -2.73039689e-09] [-8.86280605e-27 -6.21858579e-27 2.73039689e-09] [ 8.86186680e-27 6.21896858e-27 -2.73039689e-09] [-8.86341379e-27 -6.21839440e-27 2.73039689e-09] [ 8.86203255e-27 6.21877719e-27 -2.73039689e-09] [-8.86203255e-27 -6.21877719e-27 2.73039689e-09] [ 1.08692384e-26 7.62583316e-27 -3.34850268e-09] [-1.08683544e-26 -7.62564177e-27 3.34850268e-09] [ 1.08697909e-26 7.62525899e-27 -3.34850268e-09] [-1.08681334e-26 -7.62583316e-27 3.34850268e-09] [ 1.08691279e-26 7.62564177e-27 -3.34850268e-09] [-1.08693489e-26 -7.62564177e-27 3.34850268e-09]] stress = [ 4.44965798e-11 4.44965798e-11 -1.91332590e-11 -3.47118998e-27 6.33228673e-27 -4.29432508e-26] energy per atom = -7.373194853240491 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0