element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI36_217_g_d Parameter names: ['a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9828', '0.14770987', '0.51621582'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.14770987 0.14770987 0.51621582] [0.25 0.5 0. ]] spacegroup = 217 cell = [[8.9828, 0, 0], [0, 8.9828, 0], [0, 0, 8.9828]] ========================================= Step Time Energy fmax BFGS: 0 17:19:08 -236.887832 0.460597 BFGS: 1 17:19:09 -236.963054 0.393299 BFGS: 2 17:19:09 -237.176806 0.206157 BFGS: 3 17:19:09 -237.177364 0.204069 BFGS: 4 17:19:09 -237.180296 0.208487 BFGS: 5 17:19:09 -237.213522 0.262488 BFGS: 6 17:19:10 -237.249010 0.313218 BFGS: 7 17:19:10 -237.284863 0.353555 BFGS: 8 17:19:11 -237.320149 0.380835 BFGS: 9 17:19:11 -237.353943 0.394651 BFGS: 10 17:19:11 -237.385649 0.395969 BFGS: 11 17:19:11 -237.415239 0.409473 BFGS: 12 17:19:11 -237.443454 0.440209 BFGS: 13 17:19:11 -237.471920 0.463175 BFGS: 14 17:19:11 -237.504613 0.459598 BFGS: 15 17:19:12 -237.537324 0.471121 BFGS: 16 17:19:12 -237.574417 0.472145 BFGS: 17 17:19:12 -237.618434 0.460617 BFGS: 18 17:19:12 -237.671971 0.433316 BFGS: 19 17:19:12 -237.737954 0.384203 BFGS: 20 17:19:13 -237.820268 0.298766 BFGS: 21 17:19:13 -237.935230 0.159111 BFGS: 22 17:19:13 -237.980063 0.063663 BFGS: 23 17:19:13 -237.976903 0.036367 BFGS: 24 17:19:13 -237.968674 0.033853 BFGS: 25 17:19:13 -237.967966 0.033745 BFGS: 26 17:19:13 -237.961391 0.075778 BFGS: 27 17:19:13 -237.951730 0.150818 BFGS: 28 17:19:13 -237.951679 0.206948 BFGS: 29 17:19:13 -237.931989 0.308358 BFGS: 30 17:19:13 -237.974295 0.306866 BFGS: 31 17:19:13 -238.017839 0.301962 BFGS: 32 17:19:13 -238.061034 0.296844 BFGS: 33 17:19:13 -238.103849 0.290609 BFGS: 34 17:19:13 -238.145803 0.284407 BFGS: 35 17:19:13 -238.187125 0.277167 BFGS: 36 17:19:14 -238.227252 0.270503 BFGS: 37 17:19:14 -238.266927 0.261734 BFGS: 38 17:19:14 -238.304490 0.256084 BFGS: 39 17:19:14 -238.343192 0.242636 BFGS: 40 17:19:14 -238.376061 0.243909 BFGS: 41 17:19:14 -238.413321 0.226690 BFGS: 42 17:19:14 -238.445013 0.222884 BFGS: 43 17:19:14 -238.477758 0.211011 BFGS: 44 17:19:14 -238.507838 0.202806 BFGS: 45 17:19:14 -238.537239 0.191687 BFGS: 46 17:19:14 -238.564552 0.181942 BFGS: 47 17:19:14 -238.590709 0.170368 BFGS: 48 17:19:14 -238.614787 0.159722 BFGS: 49 17:19:14 -238.637540 0.147360 BFGS: 50 17:19:14 -238.658017 0.136159 BFGS: 51 17:19:14 -238.677201 0.122711 BFGS: 52 17:19:14 -238.693663 0.111499 BFGS: 53 17:19:14 -238.709260 0.096167 BFGS: 54 17:19:14 -238.721020 0.086418 BFGS: 55 17:19:14 -238.733428 0.066910 BFGS: 56 17:19:14 -238.739467 0.061275 BFGS: 57 17:19:14 -238.748374 0.037734 BFGS: 58 17:19:14 -238.750087 0.030801 BFGS: 59 17:19:14 -238.753368 0.009602 BFGS: 60 17:19:14 -238.751264 0.003898 BFGS: 61 17:19:14 -238.752605 0.001481 BFGS: 62 17:19:14 -238.752295 0.000261 BFGS: 63 17:19:14 -238.752284 0.000123 BFGS: 64 17:19:14 -238.752287 0.000002 BFGS: 65 17:19:14 -238.752287 0.000000 BFGS: 66 17:19:14 -238.752287 0.000000 Minimization converged after 66 steps. Maximum force component: 1.194626088435853e-10 eV/Angstrom Maximum stress component: 3.4747659479974835e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.38319174e-01 1.38319174e-01 5.64952782e-01] [8.61680826e-01 8.61680826e-01 5.64952782e-01] [8.61680826e-01 1.38319174e-01 4.35047218e-01] [1.38319174e-01 8.61680826e-01 4.35047218e-01] [5.64952782e-01 1.38319174e-01 1.38319174e-01] [5.64952782e-01 8.61680826e-01 8.61680826e-01] [4.35047218e-01 8.61680826e-01 1.38319174e-01] [4.35047218e-01 1.38319174e-01 8.61680826e-01] [1.38319174e-01 5.64952782e-01 1.38319174e-01] [8.61680826e-01 5.64952782e-01 8.61680826e-01] [1.38319174e-01 4.35047218e-01 8.61680826e-01] [8.61680826e-01 4.35047218e-01 1.38319174e-01] [6.38319174e-01 6.38319174e-01 6.49527822e-02] [3.61680826e-01 3.61680826e-01 6.49527822e-02] [3.61680826e-01 6.38319174e-01 9.35047218e-01] [6.38319174e-01 3.61680826e-01 9.35047218e-01] [6.49527822e-02 6.38319174e-01 6.38319174e-01] [6.49527822e-02 3.61680826e-01 3.61680826e-01] [9.35047218e-01 3.61680826e-01 6.38319174e-01] [9.35047218e-01 6.38319174e-01 3.61680826e-01] [6.38319174e-01 6.49527822e-02 6.38319174e-01] [3.61680826e-01 6.49527822e-02 3.61680826e-01] [6.38319174e-01 9.35047218e-01 3.61680826e-01] [3.61680826e-01 9.35047218e-01 6.38319174e-01] [2.50000000e-01 5.00000000e-01 2.96626359e-16] [7.50000000e-01 5.00000000e-01 2.96626359e-16] [1.02723539e-33 2.50000000e-01 5.00000000e-01] [1.54074031e-33 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.96845139e-34 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.96626359e-16] [5.00000000e-01 7.50000000e-01 2.96626359e-16] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 1.88501001e-34 5.00000000e-01] [5.13583645e-34 5.00000000e-01 2.50000000e-01] [5.13656340e-34 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.429091612221642, 7.647242368368981e-33, 1.9595711373864518e-33], [1.6365912790249638e-32, 8.42909161222164, -7.211439865304946e-19], [-1.9430701818238476e-33, -7.211439865304996e-19, 8.429091612221642]]) forces = [[ 1.19462609e-10 1.19462609e-10 8.05491339e-12] [-1.19462609e-10 -1.19462609e-10 8.05491339e-12] [-1.19462609e-10 1.19462609e-10 -8.05491339e-12] [ 1.19462609e-10 -1.19462609e-10 -8.05491339e-12] [ 8.05491339e-12 1.19462609e-10 1.19462609e-10] [ 8.05491339e-12 -1.19462609e-10 -1.19462609e-10] [-8.05491339e-12 -1.19462609e-10 1.19462609e-10] [-8.05491339e-12 1.19462609e-10 -1.19462609e-10] [ 1.19462609e-10 8.05491339e-12 1.19462609e-10] [-1.19462609e-10 8.05491339e-12 -1.19462609e-10] [ 1.19462609e-10 -8.05491339e-12 -1.19462609e-10] [-1.19462609e-10 -8.05491339e-12 1.19462609e-10] [ 1.19462609e-10 1.19462609e-10 8.05491339e-12] [-1.19462609e-10 -1.19462609e-10 8.05491339e-12] [-1.19462609e-10 1.19462609e-10 -8.05491339e-12] [ 1.19462609e-10 -1.19462609e-10 -8.05491339e-12] [ 8.05491339e-12 1.19462609e-10 1.19462609e-10] [ 8.05491339e-12 -1.19462609e-10 -1.19462609e-10] [-8.05491339e-12 -1.19462609e-10 1.19462609e-10] [-8.05491339e-12 1.19462609e-10 -1.19462609e-10] [ 1.19462609e-10 8.05491339e-12 1.19462609e-10] [-1.19462609e-10 8.05491339e-12 -1.19462609e-10] [ 1.19462609e-10 -8.05491339e-12 -1.19462609e-10] [-1.19462609e-10 -8.05491339e-12 1.19462609e-10] [-5.26409316e-30 2.21646028e-30 1.38528767e-30] [-2.77057535e-30 2.77057535e-31 -9.69701372e-31] [ 1.10823014e-30 5.54115070e-31 2.77057535e-31] [-1.10823014e-30 -2.46754367e-30 2.21646028e-30] [ 1.66234521e-30 1.10823014e-30 1.38528767e-30] [ 8.31172605e-31 -1.10823014e-30 7.54981783e-30] [-1.10823014e-30 4.01733426e-30 2.77057535e-30] [ 2.21646028e-30 -4.28573374e-30 5.54115070e-31] [ 9.69701372e-31 9.48137163e-50 -1.10823014e-30] [ 1.10823014e-29 1.10823014e-30 2.63204658e-30] [ 1.15546439e-64 -1.10823014e-30 -9.83554249e-30] [ 1.10823014e-30 1.38528767e-30 2.77057535e-31]] stress = [ 3.47476595e-11 3.47476595e-11 3.47476595e-11 2.76599619e-29 -4.62623451e-34 -2.13932942e-52] energy per atom = -6.535994872414487 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0