element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_fij_j Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2332', '0.89951479', '0.71687036', '0.35495678', '0.27080158', '0.56980927', '0.82271627', '0.80791471', '0.43718971', '0.79500142', '0.68171618'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.71687036 0. 0. ] [0.35495678 0.35495678 0.27080158] [0.56980927 0.82271627 0.80791471] [0.43718971 0.79500142 0.68171618]] spacegroup = 121 cell = [[9.2332, 0, 0], [0, 9.2332, 0], [0, 0, 8.3054]] ========================================= Step Time Energy fmax BFGS: 0 15:07:00 -316.404888 2.7794 BFGS: 1 15:07:00 -297.489361 53.4914 BFGS: 2 15:07:01 -316.779160 2.8909 BFGS: 3 15:07:02 -317.021556 3.5358 BFGS: 4 15:07:02 -317.702147 1.2096 BFGS: 5 15:07:03 -317.722875 1.3058 BFGS: 6 15:07:03 -317.753067 0.6755 BFGS: 7 15:07:04 -317.804466 0.3261 BFGS: 8 15:07:04 -317.842236 0.2817 BFGS: 9 15:07:05 -317.882278 0.2616 BFGS: 10 15:07:05 -317.915116 0.2516 BFGS: 11 15:07:06 -317.947410 0.2854 BFGS: 12 15:07:07 -317.982382 0.3518 BFGS: 13 15:07:07 -318.014701 0.3810 BFGS: 14 15:07:08 -318.035797 0.5864 BFGS: 15 15:07:08 -318.058065 0.4674 BFGS: 16 15:07:08 -318.073108 0.4660 BFGS: 17 15:07:09 -318.095526 0.1930 BFGS: 18 15:07:09 -318.110274 0.0753 BFGS: 19 15:07:10 -318.117252 0.2720 BFGS: 20 15:07:11 -318.121970 0.3932 BFGS: 21 15:07:11 -318.130038 0.5018 BFGS: 22 15:07:12 -318.141729 0.4934 BFGS: 23 15:07:12 -318.154804 0.3951 BFGS: 24 15:07:13 -318.168395 0.2636 BFGS: 25 15:07:13 -318.181499 0.1526 BFGS: 26 15:07:14 -318.193795 0.1250 BFGS: 27 15:07:14 -318.205306 0.1458 BFGS: 28 15:07:15 -318.216481 0.1665 BFGS: 29 15:07:15 -318.227041 0.2280 BFGS: 30 15:07:16 -318.234399 0.1162 BFGS: 31 15:07:16 -318.237636 0.1218 BFGS: 32 15:07:17 -318.237749 0.1207 BFGS: 33 15:07:17 -318.238680 0.1234 BFGS: 34 15:07:18 -318.239867 0.1174 BFGS: 35 15:07:18 -318.230617 0.1955 BFGS: 36 15:07:19 -318.242515 0.1024 BFGS: 37 15:07:20 -318.244268 0.0990 BFGS: 38 15:07:20 -318.249993 0.0808 BFGS: 39 15:07:21 -318.253329 0.1033 BFGS: 40 15:07:21 -318.256783 0.1062 BFGS: 41 15:07:21 -318.259319 0.0660 BFGS: 42 15:07:22 -318.260575 0.0529 BFGS: 43 15:07:22 -318.262139 0.0557 BFGS: 44 15:07:22 -318.265288 0.1216 BFGS: 45 15:07:23 -318.270265 0.1931 BFGS: 46 15:07:23 -318.274955 0.2314 BFGS: 47 15:07:24 -318.279516 0.2528 BFGS: 48 15:07:24 -318.283827 0.2846 BFGS: 49 15:07:25 -318.288144 0.2907 BFGS: 50 15:07:25 -318.292287 0.2941 BFGS: 51 15:07:25 -318.296293 0.2901 BFGS: 52 15:07:26 -318.300122 0.2839 BFGS: 53 15:07:26 -318.303789 0.2747 BFGS: 54 15:07:27 -318.307289 0.2643 BFGS: 55 15:07:27 -318.310628 0.2522 BFGS: 56 15:07:28 -318.313804 0.2391 BFGS: 57 15:07:28 -318.316814 0.2248 BFGS: 58 15:07:28 -318.319650 0.2096 BFGS: 59 15:07:29 -318.322300 0.1934 BFGS: 60 15:07:30 -318.324747 0.1763 BFGS: 61 15:07:30 -318.326970 0.1583 BFGS: 62 15:07:31 -318.328939 0.1394 BFGS: 63 15:07:31 -318.330622 0.1197 BFGS: 64 15:07:31 -318.331974 0.0994 BFGS: 65 15:07:32 -318.332938 0.0786 BFGS: 66 15:07:32 -318.333433 0.0606 BFGS: 67 15:07:33 -318.333333 0.0564 BFGS: 68 15:07:33 -318.332374 0.0510 BFGS: 69 15:07:34 -318.330903 0.0444 BFGS: 70 15:07:34 -318.330147 0.0382 BFGS: 71 15:07:34 -318.329356 0.0268 BFGS: 72 15:07:35 -318.329512 0.0655 BFGS: 73 15:07:35 -318.330073 0.0594 BFGS: 74 15:07:35 -318.330001 0.0570 BFGS: 75 15:07:36 -318.329183 0.0518 BFGS: 76 15:07:36 -318.328622 0.1623 BFGS: 77 15:07:36 -318.327130 0.0952 BFGS: 78 15:07:37 -318.326829 0.1324 BFGS: 79 15:07:37 -318.326718 0.0464 BFGS: 80 15:07:37 -318.326916 0.0194 BFGS: 81 15:07:38 -318.327053 0.0143 BFGS: 82 15:07:38 -318.327129 0.0143 BFGS: 83 15:07:38 -318.327174 0.0145 BFGS: 84 15:07:39 -318.327228 0.0219 BFGS: 85 15:07:39 -318.327254 0.0167 BFGS: 86 15:07:39 -318.327484 0.0145 BFGS: 87 15:07:39 -318.327720 0.0268 BFGS: 88 15:07:40 -318.328044 0.0384 BFGS: 89 15:07:40 -318.328296 0.0341 BFGS: 90 15:07:40 -318.328291 0.0143 BFGS: 91 15:07:40 -318.328152 0.0015 BFGS: 92 15:07:41 -318.328094 0.0006 BFGS: 93 15:07:41 -318.328088 0.0002 BFGS: 94 15:07:41 -318.328088 0.0000 BFGS: 95 15:07:42 -318.328088 0.0000 BFGS: 96 15:07:42 -318.328088 0.0000 BFGS: 97 15:07:43 -318.328088 0.0000 BFGS: 98 15:07:43 -318.328088 0.0000 BFGS: 99 15:07:43 -318.328088 0.0000 Minimization converged after 99 steps. Maximum force component: 4.245099958384431e-09 eV/Angstrom Maximum stress component: 4.073531461598899e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.32219884e-01 3.56076649e-33 1.38702456e-34] [2.67780116e-01 3.65402625e-33 1.13247126e-34] [1.00000000e+00 2.67780116e-01 1.52817703e-36] [1.00000000e+00 7.32219884e-01 0.00000000e+00] [2.32219884e-01 5.00000000e-01 5.00000000e-01] [7.67780116e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.67780116e-01 5.00000000e-01] [5.00000000e-01 2.32219884e-01 5.00000000e-01] [3.50239639e-01 3.50239639e-01 2.51961063e-01] [6.49760361e-01 6.49760361e-01 2.51961063e-01] [3.50239639e-01 6.49760361e-01 7.48038937e-01] [6.49760361e-01 3.50239639e-01 7.48038937e-01] [8.50239639e-01 8.50239639e-01 7.51961063e-01] [1.49760361e-01 1.49760361e-01 7.51961063e-01] [8.50239639e-01 1.49760361e-01 2.48038937e-01] [1.49760361e-01 8.50239639e-01 2.48038937e-01] [5.71385771e-01 8.30780228e-01 8.11845514e-01] [4.28614229e-01 1.69219772e-01 8.11845514e-01] [8.30780228e-01 4.28614229e-01 1.88154486e-01] [1.69219772e-01 5.71385771e-01 1.88154486e-01] [4.28614229e-01 8.30780228e-01 1.88154486e-01] [5.71385771e-01 1.69219772e-01 1.88154486e-01] [1.69219772e-01 4.28614229e-01 8.11845514e-01] [8.30780228e-01 5.71385771e-01 8.11845514e-01] [7.13857710e-02 3.30780228e-01 3.11845514e-01] [9.28614229e-01 6.69219772e-01 3.11845514e-01] [3.30780228e-01 9.28614229e-01 6.88154486e-01] [6.69219772e-01 7.13857710e-02 6.88154486e-01] [9.28614229e-01 3.30780228e-01 6.88154486e-01] [7.13857710e-02 6.69219772e-01 6.88154486e-01] [6.69219772e-01 9.28614229e-01 3.11845514e-01] [3.30780228e-01 7.13857710e-02 3.11845514e-01] [4.39489163e-01 7.92713552e-01 6.87956887e-01] [5.60510837e-01 2.07286448e-01 6.87956887e-01] [7.92713552e-01 5.60510837e-01 3.12043113e-01] [2.07286448e-01 4.39489163e-01 3.12043113e-01] [5.60510837e-01 7.92713552e-01 3.12043113e-01] [4.39489163e-01 2.07286448e-01 3.12043113e-01] [2.07286448e-01 5.60510837e-01 6.87956887e-01] [7.92713552e-01 4.39489163e-01 6.87956887e-01] [9.39489163e-01 2.92713552e-01 1.87956887e-01] [6.05108367e-02 7.07286448e-01 1.87956887e-01] [2.92713552e-01 6.05108367e-02 8.12043113e-01] [7.07286448e-01 9.39489163e-01 8.12043113e-01] [6.05108367e-02 2.92713552e-01 8.12043113e-01] [9.39489163e-01 7.07286448e-01 8.12043113e-01] [7.07286448e-01 6.05108367e-02 1.87956887e-01] [2.92713552e-01 9.39489163e-01 1.87956887e-01]] cellpar = Cell([[9.140153879684197, 2.842714510791324e-35, 1.3688224639946838e-40], [-2.025690416811359e-35, 9.140153879684199, 2.254684064936172e-19], [-9.143640000212661e-39, 2.1040556575020872e-19, 7.876745905287602]]) forces = [[-2.01273424e-10 -1.80257752e-30 -4.74800582e-50] [ 2.01273424e-10 6.25988238e-46 3.01425542e-51] [ 3.60515503e-30 2.01273424e-10 4.96499279e-30] [ 3.60515503e-30 -2.01273424e-10 -4.96499279e-30] [-2.01273424e-10 -1.80257752e-30 -4.74800582e-50] [ 2.01273424e-10 6.25988238e-46 3.01425542e-51] [ 3.60515503e-30 2.01273424e-10 4.96499279e-30] [ 2.70386627e-30 -2.01273424e-10 -4.96499279e-30] [-5.19106312e-12 -5.19106312e-12 -3.91394067e-11] [ 5.19106312e-12 5.19106312e-12 -3.91394067e-11] [-5.19106312e-12 5.19106312e-12 3.91394067e-11] [ 5.19106312e-12 -5.19106312e-12 3.91394067e-11] [-5.19106312e-12 -5.19106312e-12 -3.91394067e-11] [ 5.19106312e-12 5.19106312e-12 -3.91394067e-11] [-5.19106312e-12 5.19106312e-12 3.91394067e-11] [ 5.19106312e-12 -5.19106312e-12 3.91394067e-11] [ 3.23455250e-10 -1.41814384e-10 2.80774872e-10] [-3.23455250e-10 1.41814384e-10 2.80774872e-10] [-1.41814384e-10 -3.23455250e-10 -2.80774872e-10] [ 1.41814384e-10 3.23455250e-10 -2.80774872e-10] [-3.23455250e-10 -1.41814384e-10 -2.80774872e-10] [ 3.23455250e-10 1.41814384e-10 -2.80774872e-10] [ 1.41814384e-10 -3.23455250e-10 2.80774872e-10] [-1.41814384e-10 3.23455250e-10 2.80774872e-10] [ 3.23455250e-10 -1.41814384e-10 2.80774872e-10] [-3.23455250e-10 1.41814384e-10 2.80774872e-10] [-1.41814384e-10 -3.23455250e-10 -2.80774872e-10] [ 1.41814384e-10 3.23455250e-10 -2.80774872e-10] [-3.23455250e-10 -1.41814384e-10 -2.80774872e-10] [ 3.23455250e-10 1.41814384e-10 -2.80774872e-10] [ 1.41814384e-10 -3.23455250e-10 2.80774872e-10] [-1.41814384e-10 3.23455250e-10 2.80774872e-10] [-1.77720319e-09 -4.24509996e-09 -2.94083656e-09] [ 1.77720319e-09 4.24509996e-09 -2.94083656e-09] [-4.24509996e-09 1.77720319e-09 2.94083656e-09] [ 4.24509996e-09 -1.77720319e-09 2.94083656e-09] [ 1.77720319e-09 -4.24509996e-09 2.94083656e-09] [-1.77720319e-09 4.24509996e-09 2.94083656e-09] [ 4.24509996e-09 1.77720319e-09 -2.94083656e-09] [-4.24509996e-09 -1.77720319e-09 -2.94083656e-09] [-1.77720319e-09 -4.24509996e-09 -2.94083656e-09] [ 1.77720319e-09 4.24509996e-09 -2.94083656e-09] [-4.24509996e-09 1.77720319e-09 2.94083656e-09] [ 4.24509996e-09 -1.77720319e-09 2.94083656e-09] [ 1.77720319e-09 -4.24509996e-09 2.94083656e-09] [-1.77720319e-09 4.24509996e-09 2.94083656e-09] [ 4.24509996e-09 1.77720319e-09 -2.94083656e-09] [-4.24509996e-09 -1.77720319e-09 -2.94083656e-09]] stress = [-4.07353146e-11 -4.07353146e-11 1.36153021e-11 5.86910561e-30 -5.90249606e-50 8.90756364e-63] energy per atom = -6.535822056831443 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0