element(s): ['H', 'O'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5377', '1.0609542', '0.39584858', '0.98730823', '0.33930339', '0.19686944', '0.11559022', '0.15477442', '0.28634219', '0.29944526', '0.36090424', '0.1075694', '0.1124648', '0.30762733', '0.2743784'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.98730823 0.33930339 0.19686944] [0.11559022 0.15477442 0.28634219] [0.29944526 0.36090424 0.1075694 ] [0.39584858 0.39584858 0. ] [0.1124648 0.30762733 0.2743784 ]] spacegroup = 92 cell = [[6.5377, 0, 0], [0, 6.5377, 0], [0, 0, 6.9362]] ========================================= Step Time Energy fmax BFGS: 0 15:07:00 -138.557444 0.4101 BFGS: 1 15:07:01 -138.600754 0.2487 BFGS: 2 15:07:02 -138.623564 0.1510 BFGS: 3 15:07:02 -138.628973 0.1057 BFGS: 4 15:07:03 -138.632758 0.0644 BFGS: 5 15:07:04 -138.635189 0.0682 BFGS: 6 15:07:04 -138.639514 0.0853 BFGS: 7 15:07:05 -138.643456 0.0835 BFGS: 8 15:07:06 -138.645659 0.0607 BFGS: 9 15:07:06 -138.646749 0.0443 BFGS: 10 15:07:07 -138.647842 0.0623 BFGS: 11 15:07:07 -138.649836 0.0900 BFGS: 12 15:07:08 -138.652171 0.0982 BFGS: 13 15:07:08 -138.654144 0.0713 BFGS: 14 15:07:09 -138.655251 0.0391 BFGS: 15 15:07:09 -138.656091 0.0493 BFGS: 16 15:07:10 -138.657567 0.0651 BFGS: 17 15:07:10 -138.659585 0.0667 BFGS: 18 15:07:10 -138.661581 0.0553 BFGS: 19 15:07:10 -138.662899 0.0530 BFGS: 20 15:07:11 -138.664127 0.0550 BFGS: 21 15:07:11 -138.665549 0.0679 BFGS: 22 15:07:11 -138.667004 0.0612 BFGS: 23 15:07:12 -138.668010 0.0352 BFGS: 24 15:07:12 -138.668533 0.0400 BFGS: 25 15:07:13 -138.668970 0.0423 BFGS: 26 15:07:13 -138.669722 0.0506 BFGS: 27 15:07:13 -138.671343 0.0736 BFGS: 28 15:07:14 -138.673828 0.0864 BFGS: 29 15:07:14 -138.676934 0.0789 BFGS: 30 15:07:14 -138.679911 0.0695 BFGS: 31 15:07:15 -138.682019 0.0441 BFGS: 32 15:07:15 -138.682445 0.0261 BFGS: 33 15:07:15 -138.682593 0.0188 BFGS: 34 15:07:16 -138.682746 0.0204 BFGS: 35 15:07:16 -138.683137 0.0392 BFGS: 36 15:07:16 -138.683769 0.0573 BFGS: 37 15:07:16 -138.684834 0.0686 BFGS: 38 15:07:17 -138.685850 0.0544 BFGS: 39 15:07:17 -138.686310 0.0236 BFGS: 40 15:07:17 -138.686423 0.0152 BFGS: 41 15:07:18 -138.686503 0.0170 BFGS: 42 15:07:18 -138.686707 0.0228 BFGS: 43 15:07:18 -138.687226 0.0422 BFGS: 44 15:07:19 -138.688574 0.0687 BFGS: 45 15:07:19 -138.691011 0.0898 BFGS: 46 15:07:19 -138.693278 0.0826 BFGS: 47 15:07:19 -138.695239 0.0518 BFGS: 48 15:07:20 -138.696207 0.0111 BFGS: 49 15:07:20 -138.696267 0.0104 BFGS: 50 15:07:20 -138.696284 0.0108 BFGS: 51 15:07:21 -138.696300 0.0110 BFGS: 52 15:07:21 -138.696216 0.0110 BFGS: 53 15:07:21 -138.696287 0.0106 BFGS: 54 15:07:21 -138.696279 0.0096 BFGS: 55 15:07:21 -138.696364 0.0074 BFGS: 56 15:07:22 -138.696394 0.0064 BFGS: 57 15:07:22 -138.696405 0.0062 BFGS: 58 15:07:22 -138.696413 0.0062 BFGS: 59 15:07:22 -138.696429 0.0061 BFGS: 60 15:07:22 -138.696455 0.0058 BFGS: 61 15:07:23 -138.696489 0.0053 BFGS: 62 15:07:23 -138.696510 0.0046 BFGS: 63 15:07:23 -138.696511 0.0043 BFGS: 64 15:07:23 -138.696509 0.0043 BFGS: 65 15:07:24 -138.696509 0.0043 BFGS: 66 15:07:24 -138.696511 0.0044 BFGS: 67 15:07:24 -138.696516 0.0044 BFGS: 68 15:07:24 -138.696529 0.0045 BFGS: 69 15:07:25 -138.696561 0.0047 BFGS: 70 15:07:25 -138.696644 0.0049 BFGS: 71 15:07:25 -138.696809 0.0071 BFGS: 72 15:07:26 -138.696987 0.0082 BFGS: 73 15:07:26 -138.697179 0.0087 BFGS: 74 15:07:26 -138.697379 0.0088 BFGS: 75 15:07:26 -138.697582 0.0086 BFGS: 76 15:07:26 -138.697780 0.0082 BFGS: 77 15:07:27 -138.697970 0.0077 BFGS: 78 15:07:27 -138.698146 0.0071 BFGS: 79 15:07:27 -138.698307 0.0064 BFGS: 80 15:07:27 -138.698450 0.0057 BFGS: 81 15:07:28 -138.698574 0.0049 BFGS: 82 15:07:28 -138.698679 0.0041 BFGS: 83 15:07:28 -138.698764 0.0034 BFGS: 84 15:07:28 -138.698830 0.0026 BFGS: 85 15:07:28 -138.698878 0.0019 BFGS: 86 15:07:29 -138.698908 0.0011 BFGS: 87 15:07:29 -138.698921 0.0004 BFGS: 88 15:07:29 -138.698922 0.0001 BFGS: 89 15:07:29 -138.698922 0.0000 BFGS: 90 15:07:29 -138.698922 0.0000 BFGS: 91 15:07:29 -138.698922 0.0000 BFGS: 92 15:07:29 -138.698922 0.0000 BFGS: 93 15:07:29 -138.698922 0.0000 BFGS: 94 15:07:30 -138.698922 0.0000 BFGS: 95 15:07:30 -138.698922 0.0000 Minimization converged after 95 steps. Maximum force component: 4.460767022643838e-09 eV/Angstrom Maximum stress component: 7.460413514994066e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.89949312e-01 3.41362261e-01 1.67927369e-01] [1.00506877e-02 6.58637739e-01 6.67927369e-01] [1.58637739e-01 4.89949312e-01 4.17927369e-01] [8.41362261e-01 5.10050688e-01 9.17927369e-01] [5.10050688e-01 8.41362261e-01 8.20726313e-02] [4.89949312e-01 1.58637739e-01 5.82072631e-01] [3.41362261e-01 9.89949312e-01 8.32072631e-01] [6.58637739e-01 1.00506877e-02 3.32072631e-01] [1.08286674e-01 1.55113096e-01 2.64737467e-01] [8.91713326e-01 8.44886904e-01 7.64737467e-01] [3.44886904e-01 6.08286674e-01 5.14737467e-01] [6.55113096e-01 3.91713326e-01 1.47374667e-02] [3.91713326e-01 6.55113096e-01 9.85262533e-01] [6.08286674e-01 3.44886904e-01 4.85262533e-01] [1.55113096e-01 1.08286674e-01 7.35262533e-01] [8.44886904e-01 8.91713326e-01 2.35262533e-01] [2.99353012e-01 3.65437387e-01 1.04894000e-01] [7.00646988e-01 6.34562613e-01 6.04894000e-01] [1.34562613e-01 7.99353012e-01 3.54894000e-01] [8.65437387e-01 2.00646988e-01 8.54894000e-01] [2.00646988e-01 8.65437387e-01 1.45106000e-01] [7.99353012e-01 1.34562613e-01 6.45106000e-01] [3.65437387e-01 2.99353012e-01 8.95106000e-01] [6.34562613e-01 7.00646988e-01 3.95106000e-01] [3.97447926e-01 3.97447926e-01 1.30754378e-31] [6.02552074e-01 6.02552074e-01 5.00000000e-01] [1.02552074e-01 8.97447926e-01 2.50000000e-01] [8.97447926e-01 1.02552074e-01 7.50000000e-01] [1.08224915e-01 3.07191649e-01 2.49784530e-01] [8.91775085e-01 6.92808351e-01 7.49784530e-01] [1.92808351e-01 6.08224915e-01 4.99784530e-01] [8.07191649e-01 3.91775085e-01 9.99784530e-01] [3.91775085e-01 8.07191649e-01 2.15470295e-04] [6.08224915e-01 1.92808351e-01 5.00215470e-01] [3.07191649e-01 1.08224915e-01 7.50215470e-01] [6.92808351e-01 8.91775085e-01 2.50215470e-01]] cellpar = Cell([[6.614863231161345, 4.982778771978318e-37, 1.3856572644277854e-39], [9.226190756390693e-37, 6.614863231161355, -2.255333344392476e-19], [5.128555798771958e-38, -2.298929234315436e-19, 7.189682932158117]]) forces = [[ 7.95459623e-10 -1.22027231e-09 1.66484510e-09] [-7.95459623e-10 1.22027231e-09 1.66484510e-09] [ 1.22027231e-09 7.95459623e-10 1.66484510e-09] [-1.22027231e-09 -7.95459623e-10 1.66484510e-09] [-7.95459623e-10 -1.22027231e-09 -1.66484510e-09] [ 7.95459623e-10 1.22027231e-09 -1.66484510e-09] [-1.22027231e-09 7.95459623e-10 -1.66484510e-09] [ 1.22027231e-09 -7.95459623e-10 -1.66484510e-09] [-1.15709352e-09 -1.66721556e-09 -3.57475488e-10] [ 1.15709352e-09 1.66721556e-09 -3.57475488e-10] [ 1.66721556e-09 -1.15709352e-09 -3.57475488e-10] [-1.66721556e-09 1.15709352e-09 -3.57475488e-10] [ 1.15709352e-09 -1.66721556e-09 3.57475488e-10] [-1.15709352e-09 1.66721556e-09 3.57475488e-10] [-1.66721556e-09 -1.15709352e-09 3.57475488e-10] [ 1.66721556e-09 1.15709352e-09 3.57475488e-10] [ 3.17591883e-09 1.07416608e-09 -5.42237246e-10] [-3.17591883e-09 -1.07416608e-09 -5.42237246e-10] [-1.07416608e-09 3.17591883e-09 -5.42237246e-10] [ 1.07416608e-09 -3.17591883e-09 -5.42237246e-10] [-3.17591883e-09 1.07416608e-09 5.42237246e-10] [ 3.17591883e-09 -1.07416608e-09 5.42237246e-10] [ 1.07416608e-09 3.17591883e-09 5.42237246e-10] [-1.07416608e-09 -3.17591883e-09 5.42237246e-10] [-4.46076702e-09 -4.46076702e-09 1.63432883e-28] [ 4.46076702e-09 4.46076702e-09 -1.53507478e-28] [ 4.46076702e-09 -4.46076702e-09 1.46417904e-28] [-4.46076702e-09 4.46076702e-09 -1.54216436e-28] [ 6.75808978e-10 3.11374928e-09 -2.53652533e-09] [-6.75808978e-10 -3.11374928e-09 -2.53652533e-09] [-3.11374928e-09 6.75808978e-10 -2.53652533e-09] [ 3.11374928e-09 -6.75808978e-10 -2.53652533e-09] [-6.75808978e-10 3.11374928e-09 2.53652533e-09] [ 6.75808978e-10 -3.11374928e-09 2.53652533e-09] [ 3.11374928e-09 6.75808978e-10 2.53652533e-09] [-3.11374928e-09 -6.75808978e-10 2.53652533e-09]] stress = [ 5.35683336e-11 5.35683336e-11 7.46041351e-11 6.65267197e-28 -4.14676892e-33 -2.12727660e-50] energy per atom = -3.816530404496234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0