element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:31:35 -111.729523 2.0676 BFGS: 1 16:31:35 -111.876965 0.9380 BFGS: 2 16:31:35 -111.934828 0.3841 BFGS: 3 16:31:35 -111.939418 0.3772 BFGS: 4 16:31:35 -111.949842 0.3310 BFGS: 5 16:31:35 -111.962024 0.2942 BFGS: 6 16:31:35 -111.974469 0.2530 BFGS: 7 16:31:35 -111.980287 0.0949 BFGS: 8 16:31:35 -111.980974 0.0445 BFGS: 9 16:31:35 -111.981046 0.0378 BFGS: 10 16:31:35 -111.981081 0.0334 BFGS: 11 16:31:35 -111.981186 0.0193 BFGS: 12 16:31:35 -111.981284 0.0160 BFGS: 13 16:31:35 -111.981342 0.0075 BFGS: 14 16:31:35 -111.981353 0.0031 BFGS: 15 16:31:35 -111.981354 0.0028 BFGS: 16 16:31:36 -111.981354 0.0026 BFGS: 17 16:31:36 -111.981354 0.0020 BFGS: 18 16:31:36 -111.981355 0.0011 BFGS: 19 16:31:36 -111.981356 0.0007 BFGS: 20 16:31:36 -111.981356 0.0002 BFGS: 21 16:31:36 -111.981356 0.0000 BFGS: 22 16:31:36 -111.981356 0.0000 BFGS: 23 16:31:36 -111.981356 0.0000 BFGS: 24 16:31:36 -111.981356 0.0000 Minimization converged after 24 steps. Maximum force component: 9.107027987498774e-10 eV/Angstrom Maximum stress component: 3.056260070388371e-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'] basis = [[1.83723398e-01 1.66865959e-01 2.57840123e-35] [8.16276602e-01 8.33134041e-01 0.00000000e+00] [8.16276602e-01 1.66865959e-01 1.09467911e-35] [1.83723398e-01 8.33134041e-01 0.00000000e+00] [6.83723398e-01 6.66865959e-01 2.68978811e-35] [3.16276602e-01 3.33134041e-01 0.00000000e+00] [3.16276602e-01 6.66865959e-01 1.24088122e-35] [6.83723398e-01 3.33134041e-01 0.00000000e+00] [1.90289329e-01 4.09451220e-01 5.00000000e-01] [8.09710671e-01 5.90548780e-01 5.00000000e-01] [8.09710671e-01 4.09451220e-01 5.00000000e-01] [1.90289329e-01 5.90548780e-01 5.00000000e-01] [6.90289329e-01 9.09451220e-01 5.00000000e-01] [3.09710671e-01 9.05487803e-02 5.00000000e-01] [3.09710671e-01 9.09451220e-01 5.00000000e-01] [6.90289329e-01 9.05487803e-02 5.00000000e-01]] cellpar = Cell([[4.211355199297017, -2.0467318083920275e-37, 0.0], [2.0023538924966003e-37, 8.822153918603346, 0.0], [0.0, 0.0, 2.522956248776983]]) forces = [[-1.18638887e-10 9.10702799e-10 0.00000000e+00] [ 1.18638887e-10 -9.10702799e-10 0.00000000e+00] [ 1.18638887e-10 9.10702799e-10 -2.48782694e-31] [-1.18638887e-10 -9.10702799e-10 0.00000000e+00] [-1.18638887e-10 9.10702799e-10 0.00000000e+00] [ 1.18638887e-10 -9.10702799e-10 1.24391347e-31] [ 1.18638887e-10 9.10702799e-10 -1.74925332e-31] [-1.18638887e-10 -9.10702799e-10 0.00000000e+00] [ 1.86882644e-10 -8.07866094e-11 0.00000000e+00] [-1.86882644e-10 8.07866094e-11 0.00000000e+00] [-1.86882644e-10 -8.07866094e-11 0.00000000e+00] [ 1.86882644e-10 8.07866094e-11 -3.10978367e-32] [ 1.86882644e-10 -8.07866094e-11 -1.24391347e-31] [-1.86882644e-10 8.07866094e-11 6.21956734e-32] [-1.86882644e-10 -8.07866094e-11 0.00000000e+00] [ 1.86882644e-10 8.07866094e-11 0.00000000e+00]] stress = [-2.27576520e-11 -7.21412983e-11 -3.05626007e-10 0.00000000e+00 0.00000000e+00 2.65407960e-33] energy per atom = -6.998834728466444 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0