element(s): ['B', 'C'] AFLOW prototype label: AB5_hP6_156_a_a2b2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5522', '2.5035656', '0.006569931', '0.25991942', '0.66435996', '0.89980216', '0.33839924', '0.5819493'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.00656993] [0. 0. 0.25991942] [0.33333333 0.66666667 0.66435996] [0.33333333 0.66666667 0.89980216] [0.66666667 0.33333333 0.33839924] [0.66666667 0.33333333 0.5819493 ]] spacegroup = 156 cell = [[2.5522, 0, 0], [-1.2761, 2.2102700355386, 0], [0, 0, 6.3896]] ========================================= Step Time Energy fmax BFGS: 0 09:25:28 -47.872847 6.8441 BFGS: 1 09:25:28 -48.397254 3.9323 BFGS: 2 09:25:28 -48.384103 8.7905 BFGS: 3 09:25:28 -48.559718 4.3942 BFGS: 4 09:25:28 -48.620661 2.7403 BFGS: 5 09:25:28 -48.584774 7.7724 BFGS: 6 09:25:28 -48.638926 3.9220 BFGS: 7 09:25:29 -48.461084 3.3334 BFGS: 8 09:25:29 -48.582674 2.6514 BFGS: 9 09:25:29 -48.253125 11.8358 BFGS: 10 09:25:29 -48.626179 2.0096 BFGS: 11 09:25:29 -48.662953 2.5001 BFGS: 12 09:25:29 -48.298810 13.4351 BFGS: 13 09:25:29 -48.692789 1.8941 BFGS: 14 09:25:29 -48.704995 1.3265 BFGS: 15 09:25:29 -48.709761 0.5144 BFGS: 16 09:25:29 -48.709911 0.8188 BFGS: 17 09:25:29 -48.711783 0.3249 BFGS: 18 09:25:29 -48.712478 0.1530 BFGS: 19 09:25:30 -48.713128 0.3416 BFGS: 20 09:25:30 -48.713979 0.3721 BFGS: 21 09:25:30 -48.714990 0.3281 BFGS: 22 09:25:30 -48.715302 0.3561 BFGS: 23 09:25:30 -48.715559 0.0920 BFGS: 24 09:25:30 -48.715599 0.0356 BFGS: 25 09:25:30 -48.715602 0.0098 BFGS: 26 09:25:30 -48.715600 0.0092 BFGS: 27 09:25:30 -48.715594 0.0118 BFGS: 28 09:25:30 -48.715645 0.0921 BFGS: 29 09:25:30 -48.716760 0.3248 BFGS: 30 09:25:31 -48.720863 0.6175 BFGS: 31 09:25:31 -48.733422 0.6501 BFGS: 32 09:25:31 -48.644833 4.5750 BFGS: 33 09:25:31 -48.743264 1.0134 BFGS: 34 09:25:31 -48.741662 1.5991 BFGS: 35 09:25:31 -48.744409 0.1987 BFGS: 36 09:25:31 -48.744782 0.3085 BFGS: 37 09:25:31 -48.746342 1.1846 BFGS: 38 09:25:31 -48.747175 0.4012 BFGS: 39 09:25:31 -48.747631 0.1810 BFGS: 40 09:25:31 -48.747734 0.0298 BFGS: 41 09:25:31 -48.747742 0.0140 BFGS: 42 09:25:32 -48.747742 0.0045 BFGS: 43 09:25:32 -48.747741 0.0016 BFGS: 44 09:25:32 -48.747741 0.0003 BFGS: 45 09:25:32 -48.747741 0.0001 BFGS: 46 09:25:32 -48.747741 0.0000 BFGS: 47 09:25:32 -48.747741 0.0000 BFGS: 48 09:25:32 -48.747741 0.0000 BFGS: 49 09:25:32 -48.747741 0.0000 BFGS: 50 09:25:32 -48.747741 0.0000 BFGS: 51 09:25:32 -48.747741 0.0000 BFGS: 52 09:25:32 -48.747741 0.0000 BFGS: 53 09:25:33 -48.747741 0.0000 BFGS: 54 09:25:33 -48.747741 0.0000 BFGS: 55 09:25:33 -48.747741 0.0000 BFGS: 56 09:25:33 -48.747741 0.0000 BFGS: 57 09:25:33 -48.747741 0.0000 BFGS: 58 09:25:33 -48.747741 0.0000 BFGS: 59 09:25:33 -48.747741 0.0000 BFGS: 60 09:25:33 -48.747741 0.0000 BFGS: 61 09:25:33 -48.747741 0.0000 BFGS: 62 09:25:33 -48.747741 0.0000 BFGS: 63 09:25:33 -48.747741 0.0000 BFGS: 64 09:25:34 -48.747741 0.0000 BFGS: 65 09:25:34 -48.747741 0.0000 BFGS: 66 09:25:34 -48.747741 0.0000 BFGS: 67 09:25:34 -48.747741 0.0000 BFGS: 68 09:25:34 -48.747741 0.0000 BFGS: 69 09:25:34 -48.747741 0.0000 BFGS: 70 09:25:34 -48.747741 0.0000 BFGS: 71 09:25:34 -48.747741 0.0000 BFGS: 72 09:25:34 -48.747741 0.0000 BFGS: 73 09:25:34 -48.747741 0.0000 BFGS: 74 09:25:34 -48.747741 0.0000 BFGS: 75 09:25:35 -48.747741 0.0000 BFGS: 76 09:25:35 -48.747741 0.0000 BFGS: 77 09:25:35 -48.747741 0.0000 BFGS: 78 09:25:35 -48.747741 0.0000 BFGS: 79 09:25:35 -48.747741 0.0000 BFGS: 80 09:25:35 -48.747741 0.0000 BFGS: 81 09:25:35 -48.747741 0.0000 BFGS: 82 09:25:35 -48.747741 0.0000 BFGS: 83 09:25:35 -48.747741 0.0000 BFGS: 84 09:25:35 -48.747741 0.0000 BFGS: 85 09:25:35 -48.747741 0.0000 BFGS: 86 09:25:35 -48.747741 0.0000 BFGS: 87 09:25:36 -48.747741 0.0000 BFGS: 88 09:25:36 -48.747741 0.0000 BFGS: 89 09:25:36 -48.747741 0.0000 BFGS: 90 09:25:36 -48.747741 0.0000 BFGS: 91 09:25:36 -48.747741 0.0000 BFGS: 92 09:25:36 -48.747741 0.0000 Minimization converged after 92 steps. Maximum force component: 5.503070161790038e-09 eV/Angstrom Maximum stress component: 2.699263526446615e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 7.00054359e-51 1.21439115e-02] [2.88387682e-34 0.00000000e+00 2.55292288e-01] [3.33333333e-01 6.66666667e-01 6.76710478e-01] [3.33333333e-01 6.66666667e-01 8.86743151e-01] [6.66666667e-01 3.33333333e-01 3.27354328e-01] [6.66666667e-01 3.33333333e-01 5.92755854e-01]] cellpar = Cell([[2.5383754014563324, 2.6174816021369317e-18, -1.9163758647499824e-37], [-1.2691877007281662, 2.1982975820027053, -4.168519204529724e-37], [-4.787076540393768e-37, -1.3171399550005475e-35, 6.477252749208032]]) forces = [[ 3.33737519e-31 -2.89025170e-31 3.67434578e-09] [ 1.66868760e-31 -5.54540022e-45 2.72712655e-09] [ 2.29419252e-46 6.31235496e-45 -3.10420456e-09] [ 4.06709744e-46 1.11904134e-44 -5.50307016e-09] [ 1.66868760e-31 -2.11784210e-45 1.04156837e-09] [-8.60451146e-47 -2.36748791e-45 1.16425119e-09]] stress = [ 1.63945806e-11 1.63945806e-11 -2.69926353e-10 3.15016138e-45 1.08233909e-45 6.90571378e-27] energy per atom = -7.953790596785942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0