element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 15:51:13 -56.703134 6.080746 BFGS: 1 15:51:13 -57.672489 2.394728 BFGS: 2 15:51:13 -57.800653 2.431321 BFGS: 3 15:51:13 -57.942196 1.296212 BFGS: 4 15:51:13 -58.019034 1.144102 BFGS: 5 15:51:13 -58.112715 1.085044 BFGS: 6 15:51:13 -58.196477 1.044911 BFGS: 7 15:51:13 -58.269512 0.970211 BFGS: 8 15:51:13 -58.325801 0.872291 BFGS: 9 15:51:13 -58.363436 0.762049 BFGS: 10 15:51:13 -58.387392 0.643005 BFGS: 11 15:51:13 -58.404129 0.541552 BFGS: 12 15:51:13 -58.419778 0.598575 BFGS: 13 15:51:13 -58.437311 0.580579 BFGS: 14 15:51:13 -58.456797 0.478678 BFGS: 15 15:51:13 -58.475247 0.266821 BFGS: 16 15:51:13 -58.480543 0.119956 BFGS: 17 15:51:13 -58.481314 0.046457 BFGS: 18 15:51:13 -58.481427 0.042897 BFGS: 19 15:51:13 -58.481467 0.037156 BFGS: 20 15:51:13 -58.481558 0.023627 BFGS: 21 15:51:13 -58.481616 0.020255 BFGS: 22 15:51:13 -58.481638 0.007460 BFGS: 23 15:51:13 -58.481640 0.001197 BFGS: 24 15:51:13 -58.481640 0.000090 BFGS: 25 15:51:13 -58.481640 0.000017 BFGS: 26 15:51:13 -58.481640 0.000004 BFGS: 27 15:51:13 -58.481640 0.000000 BFGS: 28 15:51:13 -58.481640 0.000000 BFGS: 29 15:51:13 -58.481640 0.000000 Minimization converged after 29 steps. Maximum force component: 5.14059520645427e-10 eV/Angstrom Maximum stress component: 1.5577777495842476e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.93667507e-01 0.00000000e+00 0.00000000e+00] [4.06332493e-01 0.00000000e+00 0.00000000e+00] [9.36675072e-02 5.00000000e-01 0.00000000e+00] [9.06332493e-01 5.00000000e-01 0.00000000e+00] [6.93317458e-01 0.00000000e+00 5.00000000e-01] [3.06682542e-01 1.23265276e-35 5.00000000e-01] [1.93317458e-01 5.00000000e-01 5.00000000e-01] [8.06682542e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[8.00335840639544, 1.631235191999421e-35, 0.0], [2.0711337120083084e-36, 2.497838936115086, 0.0], [0.0, 0.0, 2.6024445677287886]]) forces = [[-2.86371435e-10 -5.83678924e-46 0.00000000e+00] [ 2.86371435e-10 5.83678924e-46 0.00000000e+00] [-2.86371435e-10 -5.83678924e-46 0.00000000e+00] [ 2.86371435e-10 5.83678924e-46 0.00000000e+00] [ 5.14059521e-10 -1.23152968e-31 0.00000000e+00] [-5.14059521e-10 1.23152968e-31 0.00000000e+00] [ 5.14059521e-10 -1.23152968e-31 0.00000000e+00] [-5.14059521e-10 1.23152968e-31 0.00000000e+00]] stress = [-1.55777775e-10 8.96583619e-11 5.04396770e-11 0.00000000e+00 0.00000000e+00 6.16571949e-34] energy per atom = -7.310204999511736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0