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 17:19:37 -138.557444 0.410094 BFGS: 1 17:19:37 -138.600754 0.248657 BFGS: 2 17:19:38 -138.623564 0.151016 BFGS: 3 17:19:38 -138.628973 0.105714 BFGS: 4 17:19:39 -138.632758 0.064389 BFGS: 5 17:19:39 -138.635189 0.068231 BFGS: 6 17:19:40 -138.639514 0.085278 BFGS: 7 17:19:40 -138.643456 0.083469 BFGS: 8 17:19:40 -138.645659 0.060667 BFGS: 9 17:19:41 -138.646749 0.044300 BFGS: 10 17:19:41 -138.647842 0.062268 BFGS: 11 17:19:42 -138.649836 0.089974 BFGS: 12 17:19:42 -138.652171 0.098215 BFGS: 13 17:19:43 -138.654144 0.071335 BFGS: 14 17:19:43 -138.655251 0.039066 BFGS: 15 17:19:43 -138.656091 0.049341 BFGS: 16 17:19:44 -138.657567 0.065075 BFGS: 17 17:19:44 -138.659585 0.066668 BFGS: 18 17:19:45 -138.661581 0.055252 BFGS: 19 17:19:45 -138.662899 0.052994 BFGS: 20 17:19:45 -138.664127 0.054954 BFGS: 21 17:19:45 -138.665549 0.067933 BFGS: 22 17:19:45 -138.667004 0.061221 BFGS: 23 17:19:45 -138.668010 0.035225 BFGS: 24 17:19:45 -138.668533 0.039965 BFGS: 25 17:19:45 -138.668970 0.042343 BFGS: 26 17:19:45 -138.669722 0.050606 BFGS: 27 17:19:45 -138.671343 0.073575 BFGS: 28 17:19:46 -138.673828 0.086394 BFGS: 29 17:19:46 -138.676934 0.078936 BFGS: 30 17:19:47 -138.679911 0.069525 BFGS: 31 17:19:47 -138.682019 0.044090 BFGS: 32 17:19:48 -138.682445 0.026063 BFGS: 33 17:19:48 -138.682593 0.018773 BFGS: 34 17:19:48 -138.682746 0.020377 BFGS: 35 17:19:49 -138.683137 0.039190 BFGS: 36 17:19:49 -138.683769 0.057297 BFGS: 37 17:19:50 -138.684834 0.068591 BFGS: 38 17:19:51 -138.685850 0.054364 BFGS: 39 17:19:51 -138.686310 0.023568 BFGS: 40 17:19:52 -138.686423 0.015183 BFGS: 41 17:19:52 -138.686503 0.017039 BFGS: 42 17:19:53 -138.686707 0.022850 BFGS: 43 17:19:53 -138.687226 0.042239 BFGS: 44 17:19:54 -138.688574 0.068667 BFGS: 45 17:19:54 -138.691011 0.089793 BFGS: 46 17:19:54 -138.693278 0.082567 BFGS: 47 17:19:55 -138.695239 0.051792 BFGS: 48 17:19:56 -138.696207 0.011131 BFGS: 49 17:19:56 -138.696267 0.010385 BFGS: 50 17:19:56 -138.696284 0.010810 BFGS: 51 17:19:57 -138.696300 0.010967 BFGS: 52 17:19:57 -138.696216 0.011018 BFGS: 53 17:19:58 -138.696287 0.010572 BFGS: 54 17:19:58 -138.696279 0.009563 BFGS: 55 17:19:58 -138.696364 0.007431 BFGS: 56 17:19:59 -138.696394 0.006367 BFGS: 57 17:19:59 -138.696405 0.006203 BFGS: 58 17:20:00 -138.696413 0.006173 BFGS: 59 17:20:00 -138.696429 0.006088 BFGS: 60 17:20:01 -138.696455 0.005835 BFGS: 61 17:20:01 -138.696489 0.005288 BFGS: 62 17:20:01 -138.696510 0.004630 BFGS: 63 17:20:01 -138.696511 0.004303 BFGS: 64 17:20:02 -138.696509 0.004288 BFGS: 65 17:20:02 -138.696509 0.004315 BFGS: 66 17:20:03 -138.696511 0.004361 BFGS: 67 17:20:03 -138.696516 0.004431 BFGS: 68 17:20:04 -138.696529 0.004536 BFGS: 69 17:20:04 -138.696561 0.004675 BFGS: 70 17:20:05 -138.696644 0.004864 BFGS: 71 17:20:05 -138.696809 0.007060 BFGS: 72 17:20:06 -138.696987 0.008172 BFGS: 73 17:20:06 -138.697179 0.008671 BFGS: 74 17:20:07 -138.697379 0.008773 BFGS: 75 17:20:07 -138.697582 0.008598 BFGS: 76 17:20:07 -138.697780 0.008222 BFGS: 77 17:20:08 -138.697970 0.007701 BFGS: 78 17:20:09 -138.698146 0.007079 BFGS: 79 17:20:09 -138.698307 0.006389 BFGS: 80 17:20:09 -138.698450 0.005656 BFGS: 81 17:20:09 -138.698574 0.004899 BFGS: 82 17:20:10 -138.698679 0.004132 BFGS: 83 17:20:10 -138.698764 0.003364 BFGS: 84 17:20:10 -138.698830 0.002603 BFGS: 85 17:20:11 -138.698878 0.001854 BFGS: 86 17:20:11 -138.698908 0.001121 BFGS: 87 17:20:12 -138.698921 0.000411 BFGS: 88 17:20:12 -138.698922 0.000076 BFGS: 89 17:20:12 -138.698922 0.000044 BFGS: 90 17:20:13 -138.698922 0.000025 BFGS: 91 17:20:13 -138.698922 0.000009 BFGS: 92 17:20:13 -138.698922 0.000001 BFGS: 93 17:20:14 -138.698922 0.000000 BFGS: 94 17:20:14 -138.698922 0.000000 BFGS: 95 17:20:14 -138.698922 0.000000 Minimization converged after 95 steps. Maximum force component: 4.460385964557254e-09 eV/Angstrom Maximum stress component: 7.430517230893445e-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 5.00254908e-33] [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([[6.614863231161679, -5.549995222338198e-36, 1.6028190798938304e-39], [-1.4812521359944859e-36, 6.614863231161676, -5.677326956980778e-19], [5.934601499204033e-38, -5.888385750691757e-19, 7.189682932157894]]) forces = [[ 7.90027489e-10 -1.21995017e-09 1.66213235e-09] [-7.90027489e-10 1.21995017e-09 1.66213235e-09] [ 1.21995017e-09 7.90027489e-10 1.66213235e-09] [-1.21995017e-09 -7.90027489e-10 1.66213235e-09] [-7.90027489e-10 -1.21995017e-09 -1.66213235e-09] [ 7.90027489e-10 1.21995017e-09 -1.66213235e-09] [-1.21995017e-09 7.90027489e-10 -1.66213235e-09] [ 1.21995017e-09 -7.90027489e-10 -1.66213235e-09] [-1.15845382e-09 -1.67355364e-09 -3.56867337e-10] [ 1.15845382e-09 1.67355364e-09 -3.56867337e-10] [ 1.67355364e-09 -1.15845382e-09 -3.56867337e-10] [-1.67355364e-09 1.15845382e-09 -3.56867337e-10] [ 1.15845382e-09 -1.67355364e-09 3.56867337e-10] [-1.15845382e-09 1.67355364e-09 3.56867337e-10] [-1.67355364e-09 -1.15845382e-09 3.56867337e-10] [ 1.67355364e-09 1.15845382e-09 3.56867337e-10] [ 3.17363438e-09 1.07351425e-09 -5.39023808e-10] [-3.17363438e-09 -1.07351425e-09 -5.39023808e-10] [-1.07351425e-09 3.17363438e-09 -5.39023808e-10] [ 1.07351425e-09 -3.17363438e-09 -5.39023808e-10] [-3.17363438e-09 1.07351425e-09 5.39023808e-10] [ 3.17363438e-09 -1.07351425e-09 5.39023808e-10] [ 1.07351425e-09 3.17363438e-09 5.39023808e-10] [-1.07351425e-09 -3.17363438e-09 5.39023808e-10] [-4.46038596e-09 -4.46038596e-09 3.88492416e-28] [ 4.46038596e-09 4.46038596e-09 -3.79984927e-28] [ 4.46038596e-09 -4.46038596e-09 3.85656587e-28] [-4.46038596e-09 4.46038596e-09 -3.82820757e-28] [ 6.82957216e-10 3.12003514e-09 -2.53321172e-09] [-6.82957216e-10 -3.12003514e-09 -2.53321172e-09] [-3.12003514e-09 6.82957216e-10 -2.53321172e-09] [ 3.12003514e-09 -6.82957216e-10 -2.53321172e-09] [-6.82957216e-10 3.12003514e-09 2.53321172e-09] [ 6.82957216e-10 -3.12003514e-09 2.53321172e-09] [ 3.12003514e-09 6.82957216e-10 2.53321172e-09] [-3.12003514e-09 -6.82957216e-10 2.53321172e-09]] stress = [5.31484455e-11 5.31484455e-11 7.43051723e-11 2.97166078e-28 8.29353784e-33 2.00032630e-50] energy per atom = -3.8165304044961723 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0