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 15:02:12 -46.675543 12.565161 BFGS: 1 15:02:12 -47.260529 1.469018 BFGS: 2 15:02:12 -47.278170 1.743846 BFGS: 3 15:02:12 -46.919121 12.413188 BFGS: 4 15:02:12 -47.293132 1.432851 BFGS: 5 15:02:12 -47.300623 0.659694 BFGS: 6 15:02:12 -47.302001 0.612671 BFGS: 7 15:02:12 -47.302954 0.183213 BFGS: 8 15:02:12 -47.303856 0.183719 BFGS: 9 15:02:12 -47.311295 0.808978 BFGS: 10 15:02:12 -47.318278 1.159097 BFGS: 11 15:02:12 -47.325462 1.373823 BFGS: 12 15:02:12 -47.332860 1.520080 BFGS: 13 15:02:12 -47.340393 1.624093 BFGS: 14 15:02:12 -47.348116 1.693888 BFGS: 15 15:02:12 -47.356056 1.736088 BFGS: 16 15:02:12 -47.364222 1.755903 BFGS: 17 15:02:12 -47.372606 1.757375 BFGS: 18 15:02:13 -47.381194 1.743628 BFGS: 19 15:02:13 -47.389962 1.717084 BFGS: 20 15:02:13 -47.398882 1.679629 BFGS: 21 15:02:13 -47.407918 1.632744 BFGS: 22 15:02:13 -47.417031 1.577599 BFGS: 23 15:02:13 -47.426176 1.515128 BFGS: 24 15:02:13 -47.435302 1.446046 BFGS: 25 15:02:13 -47.444335 1.370343 BFGS: 26 15:02:13 -47.453237 1.289183 BFGS: 27 15:02:13 -47.461959 1.203824 BFGS: 28 15:02:13 -47.470444 1.115548 BFGS: 29 15:02:13 -47.478623 1.025641 BFGS: 30 15:02:13 -47.486414 0.935361 BFGS: 31 15:02:13 -47.493725 0.845910 BFGS: 32 15:02:13 -47.500449 0.758410 BFGS: 33 15:02:13 -47.506463 0.673894 BFGS: 34 15:02:13 -47.511632 0.593313 BFGS: 35 15:02:13 -47.515802 0.517598 BFGS: 36 15:02:13 -47.518807 0.447830 BFGS: 37 15:02:13 -47.520470 0.385920 BFGS: 38 15:02:14 -47.520795 0.359231 BFGS: 39 15:02:14 -47.520902 0.368143 BFGS: 40 15:02:14 -47.523720 0.620790 BFGS: 41 15:02:14 -47.526171 0.912606 BFGS: 42 15:02:14 -47.528407 1.235624 BFGS: 43 15:02:14 -47.534012 1.643906 BFGS: 44 15:02:14 -47.537510 1.776489 BFGS: 45 15:02:14 -47.542059 0.746433 BFGS: 46 15:02:14 -47.555165 1.053965 BFGS: 47 15:02:14 -47.568553 0.693070 BFGS: 48 15:02:14 -47.577135 0.372246 BFGS: 49 15:02:14 -47.581656 0.165649 BFGS: 50 15:02:14 -47.582892 0.131211 BFGS: 51 15:02:14 -47.583018 0.132345 BFGS: 52 15:02:14 -47.584007 0.122021 BFGS: 53 15:02:14 -47.584685 0.092870 BFGS: 54 15:02:14 -47.585380 0.033853 BFGS: 55 15:02:14 -47.585571 0.006825 BFGS: 56 15:02:15 -47.585604 0.004454 BFGS: 57 15:02:15 -47.585605 0.002093 BFGS: 58 15:02:15 -47.585605 0.000762 BFGS: 59 15:02:15 -47.585605 0.000006 BFGS: 60 15:02:15 -47.585605 0.000000 BFGS: 61 15:02:15 -47.585605 0.000000 Minimization converged after 61 steps. Maximum force component: 4.145874325705111e-12 eV/Angstrom Maximum stress component: 2.463382022702115e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.49468087e-31 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, -6.579449692885685e-18, -4.0097871391561173e-16], [-1.2410704727775486, 2.149597114624241, -3.460521459829627e-15], [-2.3433026469021755e-15, -2.0723374025489523e-14, 9.310458125928243]]) forces = [[ 1.04176827e-27 9.22833352e-27 -4.14587433e-12] [-1.04171388e-27 -9.22871035e-27 4.14587433e-12] [ 1.04214900e-27 9.22795669e-27 -4.14587433e-12] [-1.04171388e-27 -9.22946400e-27 4.14587433e-12] [ 1.04258413e-27 9.22871035e-27 -4.14587433e-12] [-1.04204022e-27 -9.22927559e-27 4.14587433e-12]] stress = [-2.46338202e-11 -2.46338202e-11 -2.19645855e-12 -6.01879756e-26 -3.75443961e-27 -6.71814165e-27] energy per atom = -7.833257847487119 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0