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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== 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 15:55:27 -49.618152 14.3750 BFGS: 1 15:55:27 -51.067215 15.0341 BFGS: 2 15:55:27 -51.572799 5.1844 BFGS: 3 15:55:27 -51.711394 4.4153 BFGS: 4 15:55:27 -50.690525 14.5751 BFGS: 5 15:55:28 -51.717163 5.2850 BFGS: 6 15:55:28 -51.603624 5.5082 BFGS: 7 15:55:28 -51.721491 3.9291 BFGS: 8 15:55:28 -51.321909 14.8952 BFGS: 9 15:55:28 -51.745438 0.4245 BFGS: 10 15:55:28 -51.746070 0.1842 BFGS: 11 15:55:28 -51.747121 0.3749 BFGS: 12 15:55:28 -51.754677 1.2994 BFGS: 13 15:55:28 -51.762042 1.8647 BFGS: 14 15:55:28 -51.769614 2.2760 BFGS: 15 15:55:28 -51.777399 2.6074 BFGS: 16 15:55:28 -51.785350 2.8920 BFGS: 17 15:55:28 -51.793415 3.1467 BFGS: 18 15:55:28 -51.801550 3.3800 BFGS: 19 15:55:28 -51.809731 3.5960 BFGS: 20 15:55:28 -51.817939 3.7963 BFGS: 21 15:55:28 -51.826156 3.9822 BFGS: 22 15:55:28 -51.834362 4.1545 BFGS: 23 15:55:28 -51.842532 4.3139 BFGS: 24 15:55:28 -51.850638 4.4610 BFGS: 25 15:55:28 -51.858646 4.5964 BFGS: 26 15:55:28 -51.866520 4.7206 BFGS: 27 15:55:28 -51.874218 4.8339 BFGS: 28 15:55:29 -51.881695 4.9369 BFGS: 29 15:55:29 -51.888900 5.0298 BFGS: 30 15:55:29 -51.895779 5.1130 BFGS: 31 15:55:29 -51.902278 5.1868 BFGS: 32 15:55:29 -51.908339 5.2514 BFGS: 33 15:55:29 -51.913910 5.3067 BFGS: 34 15:55:29 -51.918947 5.3526 BFGS: 35 15:55:29 -51.923428 5.3885 BFGS: 36 15:55:29 -51.927381 5.4129 BFGS: 37 15:55:29 -51.930939 5.4224 BFGS: 38 15:55:29 -51.934455 5.4085 BFGS: 39 15:55:29 -51.938704 5.3510 BFGS: 40 15:55:29 -51.945018 5.1989 BFGS: 41 15:55:29 -51.955328 4.8107 BFGS: 42 15:55:29 -51.972691 3.6253 BFGS: 43 15:55:29 -51.989735 0.3290 BFGS: 44 15:55:29 -51.995322 0.0857 BFGS: 45 15:55:29 -51.998511 0.0424 BFGS: 46 15:55:30 -51.999645 0.0056 BFGS: 47 15:55:30 -51.999659 0.0011 BFGS: 48 15:55:30 -51.999659 0.0007 BFGS: 49 15:55:30 -51.999659 0.0003 BFGS: 50 15:55:30 -51.999659 0.0001 BFGS: 51 15:55:30 -51.999659 0.0000 BFGS: 52 15:55:30 -51.999659 0.0000 BFGS: 53 15:55:30 -51.999659 0.0000 BFGS: 54 15:55:30 -51.999659 0.0000 Minimization converged after 54 steps. Maximum force component: 4.7298465320746e-10 eV/Angstrom Maximum stress component: 2.8147788881583965e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[8.56150019e-31 2.18546767e-30 3.33303963e-01] [0.00000000e+00 1.00000000e+00 6.66696037e-01] [6.66666667e-01 3.33333333e-01 6.66637297e-01] [6.66666667e-01 3.33333333e-01 2.93698643e-05] [3.33333333e-01 6.66666667e-01 9.99970630e-01] [3.33333333e-01 6.66666667e-01 3.33362703e-01]] cellpar = Cell([[2.5007867882084853, -1.0229087523884799e-17, -3.1846396220747985e-16], [-1.2503933941042427, 2.165744888037044, -2.9166057613872658e-15], [-1.965881179174787e-15, -1.7510163591268176e-14, 9.477999614847837]]) forces = [[ 9.81046445e-26 8.73816016e-25 -4.72984653e-10] [-9.81039869e-26 -8.73818293e-25 4.72984653e-10] [ 9.81048637e-26 8.73818293e-25 -4.72984653e-10] [-9.81039869e-26 -8.73816395e-25 4.72984653e-10] [ 9.81048637e-26 8.73816395e-25 -4.72984653e-10] [-9.81032197e-26 -8.73817344e-25 4.72984653e-10]] stress = [-1.88927392e-11 -1.88927392e-11 -2.81477889e-11 -9.24056441e-26 2.28529394e-26 -2.26607096e-26] energy per atom = -8.558373762110786 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0