element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:15:21 -118.714959 7.7947 BFGS: 1 16:15:22 -120.977724 9.2427 BFGS: 2 16:15:22 -122.543939 6.7448 BFGS: 3 16:15:22 -122.893963 5.7582 BFGS: 4 16:15:23 -123.335764 3.7288 BFGS: 5 16:15:23 -121.726997 6.7957 BFGS: 6 16:15:23 -123.265747 4.0428 BFGS: 7 16:15:23 -122.175976 8.5144 BFGS: 8 16:15:23 -123.397463 2.9262 BFGS: 9 16:15:23 -123.299923 3.9339 BFGS: 10 16:15:24 -123.441306 0.6376 BFGS: 11 16:15:24 -123.445250 0.7892 BFGS: 12 16:15:24 -123.448696 0.3372 BFGS: 13 16:15:24 -123.451572 0.2615 BFGS: 14 16:15:24 -123.455142 0.5092 BFGS: 15 16:15:25 -123.463343 0.8135 BFGS: 16 16:15:25 -123.472353 0.8371 BFGS: 17 16:15:25 -123.480821 0.6086 BFGS: 18 16:15:25 -123.486112 0.1584 BFGS: 19 16:15:25 -123.486649 0.0488 BFGS: 20 16:15:25 -123.486793 0.0322 BFGS: 21 16:15:25 -123.486813 0.0215 BFGS: 22 16:15:25 -123.486847 0.0165 BFGS: 23 16:15:26 -123.486882 0.0399 BFGS: 24 16:15:26 -123.486937 0.0536 BFGS: 25 16:15:26 -123.486985 0.0392 BFGS: 26 16:15:26 -123.487012 0.0130 BFGS: 27 16:15:26 -123.487022 0.0078 BFGS: 28 16:15:26 -123.487024 0.0086 BFGS: 29 16:15:26 -123.487025 0.0037 BFGS: 30 16:15:26 -123.487025 0.0006 BFGS: 31 16:15:26 -123.487025 0.0001 BFGS: 32 16:15:27 -123.487025 0.0001 BFGS: 33 16:15:27 -123.487025 0.0001 BFGS: 34 16:15:27 -123.487025 0.0001 BFGS: 35 16:15:27 -123.487025 0.0001 BFGS: 36 16:15:27 -123.487025 0.0001 BFGS: 37 16:15:27 -123.487025 0.0000 BFGS: 38 16:15:27 -123.487025 0.0000 BFGS: 39 16:15:27 -123.487025 0.0000 BFGS: 40 16:15:27 -123.487025 0.0000 BFGS: 41 16:15:27 -123.487025 0.0000 BFGS: 42 16:15:28 -123.487025 0.0000 BFGS: 43 16:15:28 -123.487025 0.0000 Minimization converged after 43 steps. Maximum force component: 3.5109296555421443e-09 eV/Angstrom Maximum stress component: 1.5340088994862479e-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 = [[5.32529346e-02 0.00000000e+00 1.32690244e-01] [9.46747065e-01 0.00000000e+00 8.67309756e-01] [5.53252935e-01 5.00000000e-01 1.32690244e-01] [4.46747065e-01 5.00000000e-01 8.67309756e-01] [5.56044850e-01 1.12371148e-34 3.47268267e-01] [4.43955150e-01 2.24742296e-34 6.52731733e-01] [5.60448498e-02 5.00000000e-01 3.47268267e-01] [9.43955150e-01 5.00000000e-01 6.52731733e-01] [2.11351434e-01 0.00000000e+00 9.40989966e-01] [7.88648566e-01 0.00000000e+00 5.90100343e-02] [7.11351434e-01 5.00000000e-01 9.40989966e-01] [2.88648566e-01 5.00000000e-01 5.90100343e-02] [7.23406747e-01 0.00000000e+00 4.19733594e-01] [2.76593253e-01 0.00000000e+00 5.80266406e-01] [2.23406747e-01 5.00000000e-01 4.19733594e-01] [7.76593253e-01 5.00000000e-01 5.80266406e-01]] cellpar = Cell([[9.129821390631067, -4.567819086023642e-22, -0.048604728293799276], [-4.506904938642513e-21, 2.5708511180838736, 8.780777877161552e-19], [0.4825692923343216, 1.4440050150068157e-18, 4.164428026220607]]) forces = [[-1.62690307e-09 -9.33961471e-28 -2.68668182e-09] [ 1.62690307e-09 9.33961471e-28 2.68668182e-09] [-1.62690307e-09 -9.33961471e-28 -2.68668182e-09] [ 1.62690307e-09 9.33961471e-28 2.68668182e-09] [-1.57250669e-09 -4.39347182e-28 -1.25966808e-09] [ 1.57250669e-09 4.39347182e-28 1.25966808e-09] [-1.57250669e-09 -4.39347182e-28 -1.25966808e-09] [ 1.57250669e-09 4.39347182e-28 1.25966808e-09] [-1.21869006e-09 1.21448850e-27 3.51092966e-09] [ 1.21869006e-09 -1.21448850e-27 -3.51092966e-09] [-1.21869006e-09 1.21448850e-27 3.51092966e-09] [ 1.21869006e-09 -1.21448850e-27 -3.51092966e-09] [-4.63392851e-10 2.78149347e-28 8.05048357e-10] [ 4.63392851e-10 -2.78149347e-28 -8.05048357e-10] [-4.63392851e-10 2.78149347e-28 8.05048357e-10] [ 4.63392851e-10 -2.78149347e-28 -8.05048357e-10]] stress = [-3.17501468e-11 -5.03430275e-11 -1.53400890e-10 3.58412758e-32 2.17055639e-11 -4.84190346e-32] energy per atom = -7.620262824887199 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0