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 15:48:44 -47.872847 6.844107 BFGS: 1 15:48:44 -48.397254 3.932287 BFGS: 2 15:48:45 -48.384103 8.790471 BFGS: 3 15:48:45 -48.559718 4.394184 BFGS: 4 15:48:46 -48.620661 2.740264 BFGS: 5 15:48:46 -48.584774 7.772437 BFGS: 6 15:48:46 -48.638926 3.921982 BFGS: 7 15:48:47 -48.461084 3.333398 BFGS: 8 15:48:47 -48.582674 2.651389 BFGS: 9 15:48:48 -48.253125 11.835817 BFGS: 10 15:48:48 -48.626179 2.009572 BFGS: 11 15:48:49 -48.662953 2.500073 BFGS: 12 15:48:49 -48.298810 13.435085 BFGS: 13 15:48:50 -48.692789 1.894142 BFGS: 14 15:48:50 -48.704995 1.326495 BFGS: 15 15:48:51 -48.709761 0.514449 BFGS: 16 15:48:51 -48.709911 0.818753 BFGS: 17 15:48:52 -48.711783 0.324882 BFGS: 18 15:48:52 -48.712478 0.152958 BFGS: 19 15:48:53 -48.713128 0.341586 BFGS: 20 15:48:53 -48.713979 0.372077 BFGS: 21 15:48:54 -48.714990 0.328082 BFGS: 22 15:48:54 -48.715302 0.356067 BFGS: 23 15:48:55 -48.715559 0.091965 BFGS: 24 15:48:55 -48.715599 0.035644 BFGS: 25 15:48:55 -48.715602 0.009773 BFGS: 26 15:48:56 -48.715600 0.009204 BFGS: 27 15:48:56 -48.715594 0.011766 BFGS: 28 15:48:57 -48.715645 0.092136 BFGS: 29 15:48:57 -48.716760 0.324752 BFGS: 30 15:48:58 -48.720863 0.617459 BFGS: 31 15:48:58 -48.733422 0.650070 BFGS: 32 15:48:59 -48.644833 4.574983 BFGS: 33 15:48:59 -48.743264 1.013413 BFGS: 34 15:49:00 -48.741662 1.599059 BFGS: 35 15:49:00 -48.744409 0.198738 BFGS: 36 15:49:01 -48.744782 0.308507 BFGS: 37 15:49:01 -48.746342 1.184575 BFGS: 38 15:49:02 -48.747175 0.401216 BFGS: 39 15:49:02 -48.747631 0.181018 BFGS: 40 15:49:03 -48.747734 0.029800 BFGS: 41 15:49:03 -48.747742 0.014035 BFGS: 42 15:49:04 -48.747742 0.004544 BFGS: 43 15:49:04 -48.747741 0.001586 BFGS: 44 15:49:05 -48.747741 0.000272 BFGS: 45 15:49:05 -48.747741 0.000075 BFGS: 46 15:49:06 -48.747741 0.000005 BFGS: 47 15:49:06 -48.747741 0.000001 BFGS: 48 15:49:07 -48.747741 0.000000 BFGS: 49 15:49:07 -48.747741 0.000000 BFGS: 50 15:49:08 -48.747741 0.000000 BFGS: 51 15:49:08 -48.747741 0.000000 BFGS: 52 15:49:09 -48.747741 0.000000 BFGS: 53 15:49:09 -48.747741 0.000000 BFGS: 54 15:49:09 -48.747741 0.000000 BFGS: 55 15:49:10 -48.747741 0.000000 BFGS: 56 15:49:10 -48.747741 0.000000 BFGS: 57 15:49:11 -48.747741 0.000000 BFGS: 58 15:49:11 -48.747741 0.000000 BFGS: 59 15:49:12 -48.747741 0.000000 BFGS: 60 15:49:12 -48.747741 0.000000 BFGS: 61 15:49:13 -48.747741 0.000000 BFGS: 62 15:49:13 -48.747741 0.000000 BFGS: 63 15:49:14 -48.747741 0.000000 BFGS: 64 15:49:14 -48.747741 0.000000 BFGS: 65 15:49:15 -48.747741 0.000000 BFGS: 66 15:49:15 -48.747741 0.000000 BFGS: 67 15:49:16 -48.747741 0.000000 BFGS: 68 15:49:16 -48.747741 0.000000 BFGS: 69 15:49:16 -48.747741 0.000000 BFGS: 70 15:49:17 -48.747741 0.000000 BFGS: 71 15:49:17 -48.747741 0.000000 BFGS: 72 15:49:18 -48.747741 0.000000 BFGS: 73 15:49:18 -48.747741 0.000000 BFGS: 74 15:49:19 -48.747741 0.000000 BFGS: 75 15:49:19 -48.747741 0.000000 BFGS: 76 15:49:20 -48.747741 0.000000 BFGS: 77 15:49:20 -48.747741 0.000000 BFGS: 78 15:49:20 -48.747741 0.000000 BFGS: 79 15:49:21 -48.747741 0.000000 BFGS: 80 15:49:21 -48.747741 0.000000 BFGS: 81 15:49:22 -48.747741 0.000000 BFGS: 82 15:49:22 -48.747741 0.000000 BFGS: 83 15:49:23 -48.747741 0.000000 BFGS: 84 15:49:23 -48.747741 0.000000 BFGS: 85 15:49:23 -48.747741 0.000000 BFGS: 86 15:49:24 -48.747741 0.000000 BFGS: 87 15:49:24 -48.747741 0.000000 BFGS: 88 15:49:25 -48.747741 0.000000 BFGS: 89 15:49:25 -48.747741 0.000000 BFGS: 90 15:49:26 -48.747741 0.000000 BFGS: 91 15:49:26 -48.747741 0.000000 BFGS: 92 15:49:27 -48.747741 0.000000 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