element(s): ['B'] AFLOW prototype label: A_hR12_166_2h Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8988308', '2.5607033', '0.98974191', '0.34592194', '0.77898512', '0.36935047'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B'] representative atom coordinates = [[0.54793999 0.45206001 0.94180192] [0.13654488 0.86345512 0.14244024]] spacegroup = 166 cell = [[4.8988, 0, 0], [-2.4494, 4.2424852480592, 0], [0, 0, 12.5445]] ========================================= Step Time Energy fmax BFGS: 0 15:41:18 -249.078131 3.792466 BFGS: 1 15:41:18 -251.851851 1.852860 BFGS: 2 15:41:18 -251.121932 3.565088 BFGS: 3 15:41:18 -252.323603 0.443631 BFGS: 4 15:41:18 -252.359161 0.233029 BFGS: 5 15:41:19 -252.401519 0.364656 BFGS: 6 15:41:19 -252.424385 0.292798 BFGS: 7 15:41:19 -252.438059 0.185063 BFGS: 8 15:41:19 -252.445445 0.130539 BFGS: 9 15:41:20 -252.448797 0.143193 BFGS: 10 15:41:20 -252.452588 0.170374 BFGS: 11 15:41:20 -252.459134 0.205467 BFGS: 12 15:41:20 -252.469317 0.235127 BFGS: 13 15:41:20 -252.482245 0.256783 BFGS: 14 15:41:20 -252.495833 0.324668 BFGS: 15 15:41:21 -252.509942 0.375634 BFGS: 16 15:41:21 -252.525262 0.393328 BFGS: 17 15:41:21 -252.543133 0.366467 BFGS: 18 15:41:21 -252.565271 0.285775 BFGS: 19 15:41:21 -252.589848 0.278627 BFGS: 20 15:41:21 -252.607393 0.311149 BFGS: 21 15:41:21 -252.620548 0.251166 BFGS: 22 15:41:21 -252.623896 0.227033 BFGS: 23 15:41:22 -252.625780 0.182924 BFGS: 24 15:41:22 -252.628824 0.181316 BFGS: 25 15:41:22 -252.636540 0.176668 BFGS: 26 15:41:22 -252.646920 0.185573 BFGS: 27 15:41:23 -252.658409 0.195067 BFGS: 28 15:41:23 -252.670499 0.204204 BFGS: 29 15:41:23 -252.683010 0.211300 BFGS: 30 15:41:23 -252.695686 0.213251 BFGS: 31 15:41:23 -252.708365 0.212455 BFGS: 32 15:41:23 -252.720892 0.209073 BFGS: 33 15:41:24 -252.733146 0.204007 BFGS: 34 15:41:24 -252.745026 0.197490 BFGS: 35 15:41:24 -252.756451 0.189945 BFGS: 36 15:41:24 -252.767358 0.181535 BFGS: 37 15:41:24 -252.777698 0.172473 BFGS: 38 15:41:24 -252.787431 0.162855 BFGS: 39 15:41:24 -252.796528 0.152789 BFGS: 40 15:41:24 -252.804966 0.142324 BFGS: 41 15:41:25 -252.812725 0.131514 BFGS: 42 15:41:25 -252.819791 0.120376 BFGS: 43 15:41:25 -252.826151 0.108932 BFGS: 44 15:41:25 -252.831794 0.097176 BFGS: 45 15:41:25 -252.836711 0.085103 BFGS: 46 15:41:25 -252.840893 0.072685 BFGS: 47 15:41:25 -252.844334 0.059881 BFGS: 48 15:41:26 -252.847024 0.046617 BFGS: 49 15:41:26 -252.848958 0.032766 BFGS: 50 15:41:26 -252.850125 0.018059 BFGS: 51 15:41:26 -252.850516 0.002089 BFGS: 52 15:41:26 -252.850516 0.000537 BFGS: 53 15:41:26 -252.850516 0.000258 BFGS: 54 15:41:26 -252.850516 0.000194 BFGS: 55 15:41:27 -252.850516 0.000094 BFGS: 56 15:41:27 -252.850516 0.000007 BFGS: 57 15:41:27 -252.850516 0.000001 BFGS: 58 15:41:27 -252.850516 0.000000 BFGS: 59 15:41:27 -252.850516 0.000000 Minimization converged after 59 steps. Maximum force component: 3.0173057849810124e-09 eV/Angstrom Maximum stress component: 6.815899221369639e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.54110438 0.45889562 0.93685109] [0.54110438 0.08220876 0.93685109] [0.91779124 0.45889562 0.93685109] [0.45889562 0.54110438 0.06314891] [0.08220876 0.54110438 0.06314891] [0.45889562 0.91779124 0.06314891] [0.20777105 0.79222895 0.27018443] [0.20777105 0.41554209 0.27018443] [0.58445791 0.79222895 0.27018443] [0.12556229 0.87443771 0.39648224] [0.74887543 0.87443771 0.39648224] [0.12556229 0.25112457 0.39648224] [0.87443771 0.12556229 0.60351776] [0.87443771 0.74887543 0.60351776] [0.25112457 0.12556229 0.60351776] [0.79222895 0.20777105 0.72981557] [0.41554209 0.20777105 0.72981557] [0.79222895 0.58445791 0.72981557] [0.12728648 0.87271352 0.14148491] [0.12728648 0.25457296 0.14148491] [0.74542704 0.87271352 0.14148491] [0.87271352 0.12728648 0.85851509] [0.25457296 0.12728648 0.85851509] [0.87271352 0.74542704 0.85851509] [0.79395315 0.20604685 0.47481824] [0.79395315 0.58790629 0.47481824] [0.41209371 0.20604685 0.47481824] [0.53938019 0.46061981 0.19184843] [0.92123963 0.46061981 0.19184843] [0.53938019 0.07876037 0.19184843] [0.46061981 0.53938019 0.80815157] [0.46061981 0.92123963 0.80815157] [0.07876037 0.53938019 0.80815157] [0.20604685 0.79395315 0.52518176] [0.58790629 0.79395315 0.52518176] [0.20604685 0.41209371 0.52518176]] cellpar = Cell([[4.715275835678058, 1.1949647869956758e-18, 1.7104524412168114e-16], [-2.357637917839029, 4.0835486595481045, 3.6383155352670676e-16], [1.7281317039596944e-17, 1.7743934612582828e-15, 12.917993776970038]]) forces = [[-1.69181050e-09 9.76767250e-10 9.40614109e-10] [ 1.66493102e-25 -1.95353450e-09 9.40614109e-10] [ 1.69181050e-09 9.76767250e-10 9.40614109e-10] [ 1.69181050e-09 -9.76767250e-10 -9.40614109e-10] [-1.69181050e-09 -9.76767250e-10 -9.40614109e-10] [ 3.21054993e-25 1.95353450e-09 -9.40614109e-10] [-1.69181050e-09 9.76767250e-10 9.40614109e-10] [-3.21054993e-25 -1.95353450e-09 9.40614109e-10] [ 1.69181050e-09 9.76767250e-10 9.40614109e-10] [ 1.69181050e-09 -9.76767250e-10 -9.40614109e-10] [-1.69181050e-09 -9.76767250e-10 -9.40614109e-10] [-1.66493102e-25 1.95353450e-09 -9.40614109e-10] [-1.69181050e-09 9.76767250e-10 9.40614109e-10] [-3.21054993e-25 -1.95353450e-09 9.40614109e-10] [ 1.69181050e-09 9.76767250e-10 9.40614109e-10] [ 1.69181050e-09 -9.76767250e-10 -9.40614109e-10] [-1.69181050e-09 -9.76767250e-10 -9.40614109e-10] [ 3.21054993e-25 1.95353450e-09 -9.40614109e-10] [-2.61306346e-09 1.50865289e-09 1.33421179e-09] [-7.44687412e-25 -3.01730578e-09 1.33421179e-09] [ 2.61306346e-09 1.50865289e-09 1.33421179e-09] [ 2.61306346e-09 -1.50865289e-09 -1.33421179e-09] [-2.61306346e-09 -1.50865289e-09 -1.33421179e-09] [ 5.03441650e-26 3.01730578e-09 -1.33421179e-09] [-2.61306346e-09 1.50865289e-09 1.33421179e-09] [-1.33652710e-26 -3.01730578e-09 1.33421179e-09] [ 2.61306346e-09 1.50865289e-09 1.33421179e-09] [ 2.61306346e-09 -1.50865289e-09 -1.33421179e-09] [-2.61306346e-09 -1.50865289e-09 -1.33421179e-09] [ 2.57139318e-25 3.01730578e-09 -1.33421179e-09] [-2.61306346e-09 1.50865289e-09 1.33421179e-09] [ 2.30408776e-25 -3.01730578e-09 1.33421179e-09] [ 2.61306346e-09 1.50865289e-09 1.33421179e-09] [ 2.61306346e-09 -1.50865289e-09 -1.33421179e-09] [-2.61306346e-09 -1.50865289e-09 -1.33421179e-09] [ 2.57139318e-25 3.01730578e-09 -1.33421179e-09]] stress = [-4.95860279e-10 -4.95860279e-10 -6.81589922e-10 -9.66833790e-25 -3.59108940e-25 3.53220837e-27] energy per atom = -6.872359069779078 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0