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 14:53:46 -221.048656 0.395225 BFGS: 1 14:53:46 -221.074362 0.322341 BFGS: 2 14:53:46 -221.081117 0.314667 BFGS: 3 14:53:46 -221.083465 0.303585 BFGS: 4 14:53:46 -221.094248 0.229354 BFGS: 5 14:53:46 -221.098388 0.188174 BFGS: 6 14:53:46 -221.104122 0.126857 BFGS: 7 14:53:46 -221.109950 0.144819 BFGS: 8 14:53:46 -221.114292 0.102120 BFGS: 9 14:53:47 -221.115331 0.027636 BFGS: 10 14:53:47 -221.115424 0.002893 BFGS: 11 14:53:47 -221.115426 0.000896 BFGS: 12 14:53:47 -221.115426 0.000844 BFGS: 13 14:53:47 -221.115426 0.000823 BFGS: 14 14:53:47 -221.115426 0.000560 BFGS: 15 14:53:47 -221.115426 0.000582 BFGS: 16 14:53:48 -221.115426 0.000217 BFGS: 17 14:53:48 -221.115426 0.000031 BFGS: 18 14:53:48 -221.115426 0.000001 BFGS: 19 14:53:48 -221.115426 0.000000 BFGS: 20 14:53:48 -221.115426 0.000000 BFGS: 21 14:53:48 -221.115426 0.000000 Minimization converged after 21 steps. Maximum force component: 9.099570920841538e-09 eV/Angstrom Maximum stress component: 1.1777975000795906e-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([[2.5212787151938203, 1.529001575026196e-19, 9.889170718156518e-18], [-1.2606393575969097, 2.1834914173788382, -9.885668109958594e-18], [-9.99512129389742e-17, -7.049049106984538e-17, 30.879231758071274]]) forces = [[ 2.94522214e-26 2.07728922e-26 -9.09957092e-09] [-2.94523319e-26 -2.07734663e-26 9.09957092e-09] [ 2.94517794e-26 2.07730836e-26 -9.09957092e-09] [-2.94527739e-26 -2.07734663e-26 9.09957092e-09] [ 2.94521109e-26 2.07730836e-26 -9.09957092e-09] [-2.94523319e-26 -2.07734663e-26 9.09957092e-09] [ 3.64773553e-27 2.57198074e-27 -1.12677182e-09] [-3.64809464e-27 -2.57135874e-27 1.12677182e-09] [ 3.64795652e-27 2.57159797e-27 -1.12677182e-09] [-3.64806702e-27 -2.57140658e-27 1.12677182e-09] [ 3.64803939e-27 2.57150228e-27 -1.12677182e-09] [-3.64813651e-27 -2.57131089e-27 1.12677182e-09] [-3.95640451e-28 -2.79528121e-28 1.22366913e-10] [ 3.95750947e-28 2.79528121e-28 -1.22366913e-10] [-3.95529954e-28 -2.79528121e-28 1.22366913e-10] [ 3.95640451e-28 2.79528121e-28 -1.22366913e-10] [-3.95529954e-28 -2.79528121e-28 1.22366913e-10] [ 3.95750947e-28 2.79528121e-28 -1.22366913e-10] [-7.32587064e-27 -5.16675419e-27 2.26327676e-09] [ 7.32609164e-27 5.16656281e-27 -2.26327676e-09] [-7.32587064e-27 -5.16656281e-27 2.26327676e-09] [ 7.32614688e-27 5.16665850e-27 -2.26327676e-09] [-7.32587064e-27 -5.16675419e-27 2.26327676e-09] [ 7.32587064e-27 5.16656281e-27 -2.26327676e-09] [-7.10817872e-27 -5.01360078e-27 2.19626985e-09] [ 7.10911795e-27 5.01379216e-27 -2.19626985e-09] [-7.10820635e-27 -5.01379216e-27 2.19626985e-09] [ 7.10903507e-27 5.01369647e-27 -2.19626985e-09] [-7.10831685e-27 -5.01360078e-27 2.19626985e-09] [ 7.10931131e-27 5.01379216e-27 -2.19626985e-09]] stress = [-1.17779750e-10 -1.17779750e-10 -6.10714690e-12 -1.40591205e-27 1.58820978e-27 6.81243260e-26] energy per atom = -7.370514209744419 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0