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 16:02:23 -49.618152 14.375014 BFGS: 1 16:02:23 -51.067215 15.034054 BFGS: 2 16:02:24 -51.572799 5.184433 BFGS: 3 16:02:24 -51.711394 4.415298 BFGS: 4 16:02:24 -50.690525 14.575091 BFGS: 5 16:02:24 -51.717163 5.285035 BFGS: 6 16:02:25 -51.603624 5.508177 BFGS: 7 16:02:25 -51.721491 3.929124 BFGS: 8 16:02:25 -51.321909 14.895210 BFGS: 9 16:02:25 -51.745438 0.424504 BFGS: 10 16:02:25 -51.746070 0.184213 BFGS: 11 16:02:26 -51.747121 0.374876 BFGS: 12 16:02:26 -51.754677 1.299359 BFGS: 13 16:02:26 -51.762042 1.864674 BFGS: 14 16:02:26 -51.769614 2.276013 BFGS: 15 16:02:26 -51.777399 2.607396 BFGS: 16 16:02:26 -51.785350 2.891985 BFGS: 17 16:02:26 -51.793415 3.146663 BFGS: 18 16:02:27 -51.801550 3.380043 BFGS: 19 16:02:27 -51.809731 3.595973 BFGS: 20 16:02:27 -51.817939 3.796304 BFGS: 21 16:02:27 -51.826156 3.982185 BFGS: 22 16:02:27 -51.834362 4.154476 BFGS: 23 16:02:27 -51.842532 4.313882 BFGS: 24 16:02:27 -51.850638 4.461013 BFGS: 25 16:02:28 -51.858646 4.596410 BFGS: 26 16:02:28 -51.866520 4.720564 BFGS: 27 16:02:28 -51.874218 4.833918 BFGS: 28 16:02:28 -51.881695 4.936879 BFGS: 29 16:02:28 -51.888900 5.029813 BFGS: 30 16:02:28 -51.895779 5.113042 BFGS: 31 16:02:29 -51.902278 5.186830 BFGS: 32 16:02:29 -51.908339 5.251360 BFGS: 33 16:02:29 -51.913910 5.306682 BFGS: 34 16:02:29 -51.918947 5.352614 BFGS: 35 16:02:29 -51.923428 5.388538 BFGS: 36 16:02:29 -51.927381 5.412948 BFGS: 37 16:02:29 -51.930939 5.422358 BFGS: 38 16:02:29 -51.934455 5.408488 BFGS: 39 16:02:29 -51.938704 5.350980 BFGS: 40 16:02:30 -51.945018 5.198917 BFGS: 41 16:02:30 -51.955328 4.810722 BFGS: 42 16:02:30 -51.972691 3.625284 BFGS: 43 16:02:30 -51.989735 0.329029 BFGS: 44 16:02:30 -51.995322 0.085744 BFGS: 45 16:02:30 -51.998511 0.042428 BFGS: 46 16:02:30 -51.999645 0.005592 BFGS: 47 16:02:30 -51.999659 0.001086 BFGS: 48 16:02:30 -51.999659 0.000736 BFGS: 49 16:02:30 -51.999659 0.000337 BFGS: 50 16:02:30 -51.999659 0.000058 BFGS: 51 16:02:30 -51.999659 0.000008 BFGS: 52 16:02:30 -51.999659 0.000001 BFGS: 53 16:02:30 -51.999659 0.000000 BFGS: 54 16:02:30 -51.999659 0.000000 Minimization converged after 54 steps. Maximum force component: 4.729965448705404e-10 eV/Angstrom Maximum stress component: 2.8147825147120853e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 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([[2.5007867882084858, -4.60199215553457e-18, -4.597983987902047e-16], [-1.2503933941042429, 2.165744888037043, -2.7349369959018573e-15], [-2.5182355637361333e-15, -1.6493947947235445e-14, 9.477999614847835]]) forces = [[ 1.25671523e-25 8.23126345e-25 -4.72996545e-10] [-1.25671742e-25 -8.23125966e-25 4.72996545e-10] [ 1.25672619e-25 8.23124447e-25 -4.72996545e-10] [-1.25671303e-25 -8.23126725e-25 4.72996545e-10] [ 1.25671303e-25 8.23125966e-25 -4.72996545e-10] [-1.25672180e-25 -8.23125966e-25 4.72996545e-10]] stress = [-1.89800896e-11 -1.89800896e-11 -2.81478251e-11 -9.95252844e-26 3.82134041e-26 1.27933664e-26] energy per atom = -8.558373762110785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0