element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 15:55:28 -46.675543 12.5652 BFGS: 1 15:55:28 -47.260529 1.4690 BFGS: 2 15:55:28 -47.278170 1.7438 BFGS: 3 15:55:28 -46.919121 12.4132 BFGS: 4 15:55:28 -47.293132 1.4329 BFGS: 5 15:55:28 -47.300623 0.6597 BFGS: 6 15:55:28 -47.302001 0.6127 BFGS: 7 15:55:28 -47.302954 0.1832 BFGS: 8 15:55:28 -47.303856 0.1837 BFGS: 9 15:55:28 -47.311295 0.8090 BFGS: 10 15:55:28 -47.318278 1.1591 BFGS: 11 15:55:28 -47.325462 1.3738 BFGS: 12 15:55:28 -47.332860 1.5201 BFGS: 13 15:55:28 -47.340393 1.6241 BFGS: 14 15:55:28 -47.348116 1.6939 BFGS: 15 15:55:28 -47.356056 1.7361 BFGS: 16 15:55:28 -47.364222 1.7559 BFGS: 17 15:55:28 -47.372606 1.7574 BFGS: 18 15:55:28 -47.381194 1.7436 BFGS: 19 15:55:28 -47.389962 1.7171 BFGS: 20 15:55:29 -47.398882 1.6796 BFGS: 21 15:55:29 -47.407918 1.6327 BFGS: 22 15:55:29 -47.417031 1.5776 BFGS: 23 15:55:29 -47.426176 1.5151 BFGS: 24 15:55:29 -47.435302 1.4460 BFGS: 25 15:55:29 -47.444335 1.3703 BFGS: 26 15:55:29 -47.453237 1.2892 BFGS: 27 15:55:29 -47.461959 1.2038 BFGS: 28 15:55:29 -47.470444 1.1155 BFGS: 29 15:55:29 -47.478623 1.0256 BFGS: 30 15:55:29 -47.486414 0.9354 BFGS: 31 15:55:29 -47.493725 0.8459 BFGS: 32 15:55:29 -47.500449 0.7584 BFGS: 33 15:55:29 -47.506463 0.6739 BFGS: 34 15:55:29 -47.511632 0.5933 BFGS: 35 15:55:29 -47.515802 0.5176 BFGS: 36 15:55:29 -47.518807 0.4478 BFGS: 37 15:55:29 -47.520470 0.3859 BFGS: 38 15:55:30 -47.520795 0.3592 BFGS: 39 15:55:30 -47.520902 0.3681 BFGS: 40 15:55:30 -47.523720 0.6208 BFGS: 41 15:55:30 -47.526171 0.9126 BFGS: 42 15:55:30 -47.528407 1.2356 BFGS: 43 15:55:30 -47.534012 1.6439 BFGS: 44 15:55:30 -47.537510 1.7765 BFGS: 45 15:55:30 -47.542059 0.7464 BFGS: 46 15:55:30 -47.555165 1.0540 BFGS: 47 15:55:30 -47.568553 0.6931 BFGS: 48 15:55:30 -47.577135 0.3722 BFGS: 49 15:55:30 -47.581656 0.1656 BFGS: 50 15:55:30 -47.582892 0.1312 BFGS: 51 15:55:30 -47.583018 0.1323 BFGS: 52 15:55:30 -47.584007 0.1220 BFGS: 53 15:55:31 -47.584685 0.0929 BFGS: 54 15:55:31 -47.585380 0.0339 BFGS: 55 15:55:31 -47.585571 0.0068 BFGS: 56 15:55:31 -47.585604 0.0045 BFGS: 57 15:55:31 -47.585605 0.0021 BFGS: 58 15:55:31 -47.585605 0.0008 BFGS: 59 15:55:31 -47.585605 0.0000 BFGS: 60 15:55:31 -47.585605 0.0000 BFGS: 61 15:55:31 -47.585605 0.0000 Minimization converged after 61 steps. Maximum force component: 4.16126025580902e-12 eV/Angstrom Maximum stress component: 2.4632990644863602e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.33310245e-01] [0.00000000e+00 1.00000000e+00 6.66689755e-01] [6.66666667e-01 3.33333333e-01 6.66643578e-01] [6.66666667e-01 3.33333333e-01 2.30887117e-05] [3.33333333e-01 6.66666667e-01 9.99976911e-01] [3.33333333e-01 6.66666667e-01 3.33356422e-01]] cellpar = Cell([[2.482140945555097, -1.1098639818477739e-17, -7.775419156198968e-16], [-1.2410704727775486, 2.149597114624241, -3.640146039914574e-15], [-3.635127127982748e-15, -2.1491231858202285e-14, 9.310458125928239]]) forces = [[ 1.62502728e-27 9.60520455e-27 -4.16126026e-12] [-1.62470094e-27 -9.60539296e-27 4.16126026e-12] [ 1.62470094e-27 9.60539296e-27 -4.16126026e-12] [-1.62464655e-27 -9.60539296e-27 4.16126026e-12] [ 1.62535363e-27 9.60463931e-27 -4.16126026e-12] [-1.62513606e-27 -9.60501614e-27 4.16126026e-12]] stress = [-2.46329906e-11 -2.46329906e-11 -2.19651228e-12 -6.09769198e-26 -1.03056449e-26 3.06318097e-26] energy per atom = -7.833257847487116 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0