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 17:00:57 -129.272683 17.715235 BFGS: 1 17:00:57 -136.441887 16.671437 BFGS: 2 17:00:58 -142.502715 12.045880 BFGS: 3 17:00:58 -145.428273 11.817631 BFGS: 4 17:00:58 -146.795504 2.427839 BFGS: 5 17:00:59 -147.297198 1.931755 BFGS: 6 17:00:59 -147.732151 1.582425 BFGS: 7 17:01:00 -148.084010 1.464771 BFGS: 8 17:01:00 -148.379940 1.288845 BFGS: 9 17:01:01 -148.622484 1.084923 BFGS: 10 17:01:02 -148.811870 0.737754 BFGS: 11 17:01:03 -148.948909 0.569413 BFGS: 12 17:01:04 -149.033503 0.546719 BFGS: 13 17:01:05 -149.068618 0.458986 BFGS: 14 17:01:05 -149.092687 0.377314 BFGS: 15 17:01:06 -149.106118 0.265518 BFGS: 16 17:01:06 -149.109527 0.269326 BFGS: 17 17:01:07 -149.112163 0.267915 BFGS: 18 17:01:07 -149.117720 0.261716 BFGS: 19 17:01:07 -149.127341 0.296218 BFGS: 20 17:01:08 -149.137774 0.385159 BFGS: 21 17:01:08 -149.154145 0.429020 BFGS: 22 17:01:08 -149.172591 0.431956 BFGS: 23 17:01:09 -149.192057 0.395429 BFGS: 24 17:01:09 -149.210338 0.323386 BFGS: 25 17:01:10 -149.225836 0.238787 BFGS: 26 17:01:10 -149.234502 0.168664 BFGS: 27 17:01:11 -149.238039 0.119575 BFGS: 28 17:01:12 -149.238950 0.101366 BFGS: 29 17:01:13 -149.240616 0.051181 BFGS: 30 17:01:13 -149.240518 0.051448 BFGS: 31 17:01:13 -149.240268 0.054373 BFGS: 32 17:01:14 -149.240346 0.057666 BFGS: 33 17:01:15 -149.240891 0.065439 BFGS: 34 17:01:15 -149.241876 0.090097 BFGS: 35 17:01:16 -149.243466 0.168933 BFGS: 36 17:01:17 -149.245208 0.235206 BFGS: 37 17:01:19 -149.247130 0.265410 BFGS: 38 17:01:19 -149.249390 0.245901 BFGS: 39 17:01:20 -149.252779 0.172342 BFGS: 40 17:01:21 -149.255592 0.075831 BFGS: 41 17:01:21 -149.256206 0.033999 BFGS: 42 17:01:21 -149.256292 0.034561 BFGS: 43 17:01:21 -149.256455 0.033632 BFGS: 44 17:01:21 -149.256727 0.040015 BFGS: 45 17:01:22 -149.256812 0.038025 BFGS: 46 17:01:22 -149.257239 0.035954 BFGS: 47 17:01:22 -149.257716 0.050465 BFGS: 48 17:01:22 -149.258369 0.061225 BFGS: 49 17:01:22 -149.259048 0.065127 BFGS: 50 17:01:22 -149.259774 0.063405 BFGS: 51 17:01:22 -149.260521 0.056811 BFGS: 52 17:01:22 -149.261222 0.045616 BFGS: 53 17:01:22 -149.261782 0.029336 BFGS: 54 17:01:22 -149.262043 0.010846 BFGS: 55 17:01:22 -149.262230 0.006278 BFGS: 56 17:01:22 -149.262530 0.002455 BFGS: 57 17:01:22 -149.262548 0.000936 BFGS: 58 17:01:22 -149.262548 0.000200 BFGS: 59 17:01:23 -149.262548 0.000041 BFGS: 60 17:01:23 -149.262549 0.000013 BFGS: 61 17:01:23 -149.262549 0.000005 BFGS: 62 17:01:23 -149.262549 0.000000 BFGS: 63 17:01:23 -149.262549 0.000000 BFGS: 64 17:01:23 -149.262549 0.000000 BFGS: 65 17:01:23 -149.262549 0.000000 Minimization converged after 65 steps. Maximum force component: 2.1568043318696973e-09 eV/Angstrom Maximum stress component: 1.8090429079194086e-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 0.00000000e+00 7.28659561e-36] [2.60184897e-01 5.00000000e-01 5.00000000e-01] [7.39815103e-01 5.00000000e-01 5.00000000e-01] [1.37458890e-01 0.00000000e+00 5.00000000e-01] [8.62541110e-01 0.00000000e+00 5.00000000e-01] [3.62541110e-01 5.00000000e-01 1.75322664e-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([8.588308569942152, 9.784550697098021, 4.542740989054611]) forces = [[-3.46879021e-27 -3.70495177e-28 -2.29349809e-28] [ 1.73439510e-27 4.93993569e-28 -1.61261585e-28] [ 1.73439510e-27 0.00000000e+00 0.00000000e+00] [ 1.57179556e-27 1.23498392e-28 -3.44024714e-28] [-2.66662301e-10 0.00000000e+00 0.00000000e+00] [ 2.66662301e-10 0.00000000e+00 0.00000000e+00] [ 2.66662301e-10 0.00000000e+00 0.00000000e+00] [-2.66662301e-10 0.00000000e+00 0.00000000e+00] [ 4.34002646e-10 0.00000000e+00 0.00000000e+00] [-4.34002646e-10 0.00000000e+00 0.00000000e+00] [-4.34002646e-10 3.08745981e-29 0.00000000e+00] [ 4.34002646e-10 3.08745981e-29 0.00000000e+00] [ 0.00000000e+00 -8.26457273e-10 0.00000000e+00] [ 0.00000000e+00 8.26457273e-10 0.00000000e+00] [ 0.00000000e+00 8.26457273e-10 0.00000000e+00] [ 0.00000000e+00 -8.26457273e-10 0.00000000e+00] [-8.99661335e-10 3.81465628e-10 -2.15680433e-09] [ 8.99661335e-10 -3.81465628e-10 -2.15680433e-09] [ 8.99661335e-10 3.81465628e-10 2.15680433e-09] [-8.99661335e-10 -3.81465628e-10 2.15680433e-09] [ 8.99661335e-10 -3.81465628e-10 2.15680433e-09] [-8.99661335e-10 3.81465628e-10 2.15680433e-09] [-8.99661335e-10 -3.81465628e-10 -2.15680433e-09] [ 8.99661335e-10 3.81465628e-10 -2.15680433e-09]] stress = [ 2.99137920e-13 -1.80904291e-11 -1.20772663e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.123259771761471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0