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 10:58:46 -49.618152 14.375014 BFGS: 1 10:58:46 -51.067215 15.034054 BFGS: 2 10:58:47 -51.572799 5.184433 BFGS: 3 10:58:47 -51.711394 4.415298 BFGS: 4 10:58:48 -50.690525 14.575091 BFGS: 5 10:58:48 -51.717163 5.285035 BFGS: 6 10:58:48 -51.603624 5.508177 BFGS: 7 10:58:48 -51.721491 3.929124 BFGS: 8 10:58:49 -51.321909 14.895210 BFGS: 9 10:58:49 -51.745438 0.424504 BFGS: 10 10:58:49 -51.746070 0.184213 BFGS: 11 10:58:50 -51.747121 0.374876 BFGS: 12 10:58:50 -51.754677 1.299359 BFGS: 13 10:58:50 -51.762042 1.864674 BFGS: 14 10:58:51 -51.769614 2.276013 BFGS: 15 10:58:51 -51.777399 2.607396 BFGS: 16 10:58:51 -51.785350 2.891985 BFGS: 17 10:58:52 -51.793415 3.146663 BFGS: 18 10:58:52 -51.801550 3.380043 BFGS: 19 10:58:52 -51.809731 3.595973 BFGS: 20 10:58:53 -51.817939 3.796304 BFGS: 21 10:58:53 -51.826156 3.982185 BFGS: 22 10:58:53 -51.834362 4.154476 BFGS: 23 10:58:54 -51.842532 4.313882 BFGS: 24 10:58:54 -51.850638 4.461013 BFGS: 25 10:58:55 -51.858646 4.596410 BFGS: 26 10:58:55 -51.866520 4.720564 BFGS: 27 10:58:55 -51.874218 4.833918 BFGS: 28 10:58:56 -51.881695 4.936879 BFGS: 29 10:58:56 -51.888900 5.029813 BFGS: 30 10:58:56 -51.895779 5.113042 BFGS: 31 10:58:57 -51.902278 5.186830 BFGS: 32 10:58:57 -51.908339 5.251360 BFGS: 33 10:58:58 -51.913910 5.306682 BFGS: 34 10:58:58 -51.918947 5.352614 BFGS: 35 10:58:59 -51.923428 5.388538 BFGS: 36 10:58:59 -51.927381 5.412948 BFGS: 37 10:58:59 -51.930939 5.422358 BFGS: 38 10:59:00 -51.934455 5.408488 BFGS: 39 10:59:00 -51.938704 5.350980 BFGS: 40 10:59:01 -51.945018 5.198917 BFGS: 41 10:59:01 -51.955328 4.810722 BFGS: 42 10:59:01 -51.972691 3.625284 BFGS: 43 10:59:02 -51.989735 0.329029 BFGS: 44 10:59:02 -51.995322 0.085744 BFGS: 45 10:59:03 -51.998511 0.042428 BFGS: 46 10:59:03 -51.999645 0.005592 BFGS: 47 10:59:03 -51.999659 0.001086 BFGS: 48 10:59:04 -51.999659 0.000736 BFGS: 49 10:59:04 -51.999659 0.000337 BFGS: 50 10:59:05 -51.999659 0.000058 BFGS: 51 10:59:05 -51.999659 0.000008 BFGS: 52 10:59:05 -51.999659 0.000001 BFGS: 53 10:59:06 -51.999659 0.000000 BFGS: 54 10:59:06 -51.999659 0.000000 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