element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_48_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2508', '1.1477432', '0.54880739', '0.53383947', '0.39942263', '0.38668341', '0.4158417', '0.34881125', '0.45181576'] 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 = [[0.25 0.25 0.25 ] [0.28383947 0. 0. ] [0.14942263 0. 0.5 ] [0. 0.13668341 0. ] [0.1658417 0.09881125 0.20181576]] spacegroup = 48 cell = [[8.2508, 0, 0], [0, 9.4698, 0], [0, 0, 4.5281]] ========================================= Step Time Energy fmax BFGS: 0 15:07:11 -129.272683 17.7152 BFGS: 1 15:07:11 -136.441887 16.6714 BFGS: 2 15:07:11 -142.502715 12.0459 BFGS: 3 15:07:11 -145.428273 11.8176 BFGS: 4 15:07:11 -146.795504 2.4278 BFGS: 5 15:07:11 -147.297198 1.9318 BFGS: 6 15:07:11 -147.732151 1.5824 BFGS: 7 15:07:11 -148.084010 1.4648 BFGS: 8 15:07:11 -148.379940 1.2888 BFGS: 9 15:07:11 -148.622484 1.0849 BFGS: 10 15:07:11 -148.811870 0.7378 BFGS: 11 15:07:12 -148.948909 0.5694 BFGS: 12 15:07:12 -149.033503 0.5467 BFGS: 13 15:07:12 -149.068618 0.4590 BFGS: 14 15:07:12 -149.092687 0.3773 BFGS: 15 15:07:12 -149.106118 0.2655 BFGS: 16 15:07:12 -149.109527 0.2693 BFGS: 17 15:07:13 -149.112163 0.2679 BFGS: 18 15:07:13 -149.117720 0.2617 BFGS: 19 15:07:13 -149.127341 0.2962 BFGS: 20 15:07:14 -149.137774 0.3852 BFGS: 21 15:07:14 -149.154145 0.4290 BFGS: 22 15:07:14 -149.172591 0.4320 BFGS: 23 15:07:15 -149.192057 0.3954 BFGS: 24 15:07:15 -149.210338 0.3234 BFGS: 25 15:07:15 -149.225836 0.2388 BFGS: 26 15:07:15 -149.234502 0.1687 BFGS: 27 15:07:15 -149.238039 0.1196 BFGS: 28 15:07:16 -149.238950 0.1014 BFGS: 29 15:07:16 -149.240616 0.0512 BFGS: 30 15:07:16 -149.240518 0.0514 BFGS: 31 15:07:16 -149.240268 0.0544 BFGS: 32 15:07:17 -149.240346 0.0577 BFGS: 33 15:07:17 -149.240891 0.0654 BFGS: 34 15:07:18 -149.241876 0.0901 BFGS: 35 15:07:18 -149.243466 0.1689 BFGS: 36 15:07:18 -149.245208 0.2352 BFGS: 37 15:07:19 -149.247130 0.2654 BFGS: 38 15:07:19 -149.249390 0.2459 BFGS: 39 15:07:19 -149.252779 0.1723 BFGS: 40 15:07:19 -149.255592 0.0758 BFGS: 41 15:07:20 -149.256206 0.0340 BFGS: 42 15:07:20 -149.256292 0.0346 BFGS: 43 15:07:20 -149.256455 0.0336 BFGS: 44 15:07:21 -149.256727 0.0400 BFGS: 45 15:07:21 -149.256812 0.0380 BFGS: 46 15:07:21 -149.257239 0.0360 BFGS: 47 15:07:21 -149.257716 0.0505 BFGS: 48 15:07:21 -149.258369 0.0612 BFGS: 49 15:07:22 -149.259048 0.0651 BFGS: 50 15:07:22 -149.259774 0.0634 BFGS: 51 15:07:22 -149.260521 0.0568 BFGS: 52 15:07:22 -149.261222 0.0456 BFGS: 53 15:07:23 -149.261782 0.0293 BFGS: 54 15:07:23 -149.262043 0.0108 BFGS: 55 15:07:23 -149.262230 0.0063 BFGS: 56 15:07:24 -149.262530 0.0025 BFGS: 57 15:07:24 -149.262548 0.0009 BFGS: 58 15:07:24 -149.262548 0.0002 BFGS: 59 15:07:24 -149.262548 0.0000 BFGS: 60 15:07:25 -149.262549 0.0000 BFGS: 61 15:07:25 -149.262549 0.0000 BFGS: 62 15:07:25 -149.262549 0.0000 BFGS: 63 15:07:25 -149.262549 0.0000 BFGS: 64 15:07:25 -149.262549 0.0000 BFGS: 65 15:07:26 -149.262549 0.0000 Minimization converged after 65 steps. Maximum force component: 2.1473892669925183e-09 eV/Angstrom Maximum stress component: 1.633581348929284e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.39815103e-01 0.00000000e+00 0.00000000e+00] [7.60184897e-01 2.09828038e-36 1.20311840e-35] [2.60184897e-01 5.00000000e-01 5.00000000e-01] [7.39815103e-01 5.00000000e-01 5.00000000e-01] [1.37458890e-01 1.58697432e-37 5.00000000e-01] [8.62541110e-01 5.08108007e-36 5.00000000e-01] [3.62541110e-01 5.00000000e-01 1.11345058e-35] [6.37458890e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 1.49272196e-01 0.00000000e+00] [0.00000000e+00 8.50727804e-01 0.00000000e+00] [5.00000000e-01 3.50727804e-01 5.00000000e-01] [5.00000000e-01 6.49272196e-01 5.00000000e-01] [1.48741496e-01 1.13237432e-01 2.27593583e-01] [8.51258504e-01 8.86762568e-01 2.27593583e-01] [8.51258504e-01 1.13237432e-01 7.72406417e-01] [1.48741496e-01 8.86762568e-01 7.72406417e-01] [3.51258504e-01 3.86762568e-01 2.72406417e-01] [6.48741496e-01 6.13237432e-01 2.72406417e-01] [6.48741496e-01 3.86762568e-01 7.27593583e-01] [3.51258504e-01 6.13237432e-01 7.27593583e-01]] cellpar = Cell([8.588308569946577, 9.78455069710167, 4.542740989054457]) forces = [[ 4.33598776e-28 -6.17491962e-28 -6.88049428e-28] [ 8.67197552e-28 -9.87987139e-28 1.37609886e-27] [-8.67197552e-28 -4.93993569e-28 -6.88049428e-28] [ 5.41998470e-29 -4.93993569e-28 -9.17399237e-28] [-2.57580769e-10 0.00000000e+00 0.00000000e+00] [ 2.57580769e-10 0.00000000e+00 0.00000000e+00] [ 2.57580769e-10 0.00000000e+00 -7.16718154e-30] [-2.57580769e-10 0.00000000e+00 7.16718154e-30] [ 4.32815982e-10 0.00000000e+00 7.16718154e-30] [-4.32815982e-10 0.00000000e+00 -7.16718154e-30] [-4.32815982e-10 0.00000000e+00 7.16718154e-30] [ 4.32815982e-10 0.00000000e+00 -7.16718154e-30] [ 0.00000000e+00 -8.17215776e-10 0.00000000e+00] [ 0.00000000e+00 8.17215776e-10 0.00000000e+00] [ 0.00000000e+00 8.17215776e-10 0.00000000e+00] [ 0.00000000e+00 -8.17215776e-10 0.00000000e+00] [-8.32125256e-10 4.80504938e-10 -2.14738927e-09] [ 8.32125256e-10 -4.80504938e-10 -2.14738927e-09] [ 8.32125256e-10 4.80504938e-10 2.14738927e-09] [-8.32125256e-10 -4.80504938e-10 2.14738927e-09] [ 8.32125256e-10 -4.80504938e-10 2.14738927e-09] [-8.32125256e-10 4.80504938e-10 2.14738927e-09] [-8.32125256e-10 -4.80504938e-10 -2.14738927e-09] [ 8.32125256e-10 4.80504938e-10 -2.14738927e-09]] stress = [ 6.56099191e-13 -1.63358135e-11 -1.28963948e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.123259771858289 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0