element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_acde_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.638', '0.55248756', '1.110618', '0.59438243', '0.78748737', '0.96823305', '0.88080147', '0.76845321', '0.1153516'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.59438243 0.25 ] [0.25 0. 0.78748737] [0.25 0.5 0.96823305] [0.88080147 0.76845321 0.1153516 ]] spacegroup = 54 cell = [[7.638, 0, 0], [0, 4.2199, 0], [0, 0, 8.4829]] ========================================= Step Time Energy fmax BFGS: 0 15:07:01 -135.535869 98.9412 BFGS: 1 15:07:02 -142.650193 17.0149 BFGS: 2 15:07:02 -140.326045 96.8971 BFGS: 3 15:07:02 -145.757372 70.9949 BFGS: 4 15:07:03 -151.979188 17.6653 BFGS: 5 15:07:03 -152.740025 6.9614 BFGS: 6 15:07:03 -153.795947 4.6891 BFGS: 7 15:07:03 -154.133956 18.7111 BFGS: 8 15:07:03 -154.625823 4.6404 BFGS: 9 15:07:03 -154.695111 2.2354 BFGS: 10 15:07:04 -154.727200 1.7437 BFGS: 11 15:07:04 -154.800309 2.9761 BFGS: 12 15:07:04 -154.941935 3.2999 BFGS: 13 15:07:05 -154.927615 2.4615 BFGS: 14 15:07:05 -154.987049 2.6066 BFGS: 15 15:07:06 -154.536504 19.5954 BFGS: 16 15:07:06 -155.013415 2.0435 BFGS: 17 15:07:07 -155.019160 1.9274 BFGS: 18 15:07:07 -155.028668 1.0804 BFGS: 19 15:07:07 -155.031758 0.6583 BFGS: 20 15:07:08 -155.036395 0.2366 BFGS: 21 15:07:08 -155.038746 0.5606 BFGS: 22 15:07:09 -155.041055 0.7200 BFGS: 23 15:07:09 -155.042852 0.7635 BFGS: 24 15:07:10 -155.044626 0.8249 BFGS: 25 15:07:10 -155.047694 0.9467 BFGS: 26 15:07:10 -155.052773 1.0363 BFGS: 27 15:07:11 -155.058832 0.8404 BFGS: 28 15:07:11 -155.062728 0.3532 BFGS: 29 15:07:12 -155.065272 0.1081 BFGS: 30 15:07:12 -155.065515 0.2465 BFGS: 31 15:07:13 -155.065487 0.2010 BFGS: 32 15:07:13 -155.056365 0.1884 BFGS: 33 15:07:13 -155.064579 0.0290 BFGS: 34 15:07:14 -155.064573 0.0305 BFGS: 35 15:07:14 -155.064496 0.0661 BFGS: 36 15:07:14 -155.064472 0.0844 BFGS: 37 15:07:15 -155.064500 0.0802 BFGS: 38 15:07:15 -155.064660 0.0359 BFGS: 39 15:07:16 -155.065007 0.0814 BFGS: 40 15:07:16 -155.065376 0.1513 BFGS: 41 15:07:16 -155.065576 0.1365 BFGS: 42 15:07:17 -155.065564 0.0642 BFGS: 43 15:07:17 -155.065479 0.0128 BFGS: 44 15:07:18 -155.065419 0.0122 BFGS: 45 15:07:18 -155.065369 0.0205 BFGS: 46 15:07:19 -155.065303 0.0307 BFGS: 47 15:07:19 -155.065228 0.0419 BFGS: 48 15:07:19 -155.065185 0.0514 BFGS: 49 15:07:20 -155.065285 0.0500 BFGS: 50 15:07:20 -155.065587 0.0297 BFGS: 51 15:07:20 -155.065885 0.0068 BFGS: 52 15:07:21 -155.065989 0.0019 BFGS: 53 15:07:21 -155.065998 0.0008 BFGS: 54 15:07:21 -155.065998 0.0003 BFGS: 55 15:07:22 -155.065998 0.0001 BFGS: 56 15:07:22 -155.065998 0.0000 BFGS: 57 15:07:23 -155.065998 0.0000 BFGS: 58 15:07:23 -155.065998 0.0000 BFGS: 59 15:07:24 -155.065998 0.0000 Minimization converged after 59 steps. Maximum force component: 6.261448915252732e-09 eV/Angstrom Maximum stress component: 1.0308568280959889e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 6.41225149e-51 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 6.41225149e-51 5.00000000e-01] [0.00000000e+00 5.97162818e-01 2.50000000e-01] [5.00000000e-01 4.02837182e-01 2.50000000e-01] [2.42582561e-33 4.02837182e-01 7.50000000e-01] [5.00000000e-01 5.97162818e-01 7.50000000e-01] [2.50000000e-01 1.34415115e-34 8.09265239e-01] [7.50000000e-01 6.65682350e-35 6.90734761e-01] [7.50000000e-01 0.00000000e+00 1.90734761e-01] [2.50000000e-01 1.72537590e-34 3.09265239e-01] [2.50000000e-01 5.00000000e-01 9.71403257e-01] [7.50000000e-01 5.00000000e-01 5.28596743e-01] [7.50000000e-01 5.00000000e-01 2.85967431e-02] [2.50000000e-01 5.00000000e-01 4.71403257e-01] [8.86811736e-01 7.50326282e-01 1.08321635e-01] [6.13188264e-01 2.49673718e-01 1.08321635e-01] [1.13188264e-01 7.50326282e-01 3.91678365e-01] [3.86811736e-01 2.49673718e-01 3.91678365e-01] [1.13188264e-01 2.49673718e-01 8.91678365e-01] [3.86811736e-01 7.50326282e-01 8.91678365e-01] [8.86811736e-01 2.49673718e-01 6.08321635e-01] [6.13188264e-01 7.50326282e-01 6.08321635e-01]] cellpar = Cell([[7.6764542790775385, -6.476428712574339e-35, 0.0], [1.8155232966982305e-35, 4.168215662964825, 0.0], [0.0, 0.0, 8.452452531105076]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.32467446e-30 -6.63541375e-11 -3.33390468e-30] [ 2.89014514e-46 6.63541375e-11 0.00000000e+00] [ 1.51391367e-30 6.63541375e-11 0.00000000e+00] [-2.89014514e-46 -6.63541375e-11 0.00000000e+00] [ 6.05565467e-30 -1.64407119e-30 1.09919513e-09] [ 6.05565467e-30 3.28814238e-30 -1.09919513e-09] [-6.05565467e-30 1.64407119e-30 -1.09919513e-09] [-6.05565467e-30 -3.28814238e-30 1.09919513e-09] [ 0.00000000e+00 0.00000000e+00 -9.38680524e-10] [ 0.00000000e+00 0.00000000e+00 9.38680524e-10] [ 0.00000000e+00 0.00000000e+00 9.38680524e-10] [-1.51391367e-30 -5.13772247e-31 -9.38680524e-10] [ 6.26144892e-09 -4.17357230e-09 -4.97209781e-10] [-6.26144892e-09 4.17357230e-09 -4.97209781e-10] [-6.26144892e-09 -4.17357230e-09 4.97209781e-10] [ 6.26144892e-09 4.17357230e-09 4.97209781e-10] [-6.26144892e-09 4.17357230e-09 4.97209781e-10] [ 6.26144892e-09 -4.17357230e-09 4.97209781e-10] [ 6.26144892e-09 4.17357230e-09 -4.97209781e-10] [-6.26144892e-09 -4.17357230e-09 -4.97209781e-10]] stress = [-1.03085683e-10 -3.97064391e-11 6.92589430e-11 0.00000000e+00 0.00000000e+00 3.98013005e-46] energy per atom = -6.365070148477712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0