element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_96_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: ['7.5919', '1.155363', '0.41597085', '0.44385267', '0.12373246', '0.39990708', '0.12056591', '0.11543242', '0.29613541', '0.36362271', '0.29597747', '0.14614459', '0.32604051', '0.11962727', '0.24592918'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.44385267 0.12373246 0.39990708] [0.12056591 0.11543242 0.29613541] [0.36362271 0.29597747 0.14614459] [0.41597085 0.41597085 0. ] [0.32604051 0.11962727 0.24592918]] spacegroup = 96 cell = [[7.5919, 0, 0], [0, 7.5919, 0], [0, 0, 8.7714]] ========================================= Step Time Energy fmax BFGS: 0 16:21:10 -235.175946 0.704045 BFGS: 1 16:21:10 -235.246994 0.441622 BFGS: 2 16:21:10 -235.300834 0.297038 BFGS: 3 16:21:10 -235.349419 0.111055 BFGS: 4 16:21:10 -235.351709 0.080594 BFGS: 5 16:21:10 -235.356646 0.131346 BFGS: 6 16:21:10 -235.362340 0.141998 BFGS: 7 16:21:10 -235.365843 0.081243 BFGS: 8 16:21:10 -235.367048 0.039917 BFGS: 9 16:21:10 -235.367793 0.035024 BFGS: 10 16:21:10 -235.368908 0.075625 BFGS: 11 16:21:10 -235.370479 0.102873 BFGS: 12 16:21:10 -235.371896 0.078743 BFGS: 13 16:21:10 -235.372545 0.031032 BFGS: 14 16:21:10 -235.372719 0.023649 BFGS: 15 16:21:10 -235.372911 0.035265 BFGS: 16 16:21:10 -235.373264 0.037341 BFGS: 17 16:21:10 -235.373647 0.022913 BFGS: 18 16:21:10 -235.374014 0.025259 BFGS: 19 16:21:10 -235.374305 0.032067 BFGS: 20 16:21:11 -235.374714 0.038317 BFGS: 21 16:21:11 -235.375115 0.040802 BFGS: 22 16:21:11 -235.375317 0.037285 BFGS: 23 16:21:11 -235.375322 0.031813 BFGS: 24 16:21:11 -235.375302 0.027727 BFGS: 25 16:21:11 -235.375305 0.025212 BFGS: 26 16:21:11 -235.375379 0.040990 BFGS: 27 16:21:11 -235.375600 0.053526 BFGS: 28 16:21:11 -235.375974 0.049673 BFGS: 29 16:21:11 -235.376364 0.030100 BFGS: 30 16:21:11 -235.376699 0.031411 BFGS: 31 16:21:11 -235.377048 0.038862 BFGS: 32 16:21:11 -235.377425 0.051274 BFGS: 33 16:21:11 -235.377657 0.050640 BFGS: 34 16:21:11 -235.377725 0.032687 BFGS: 35 16:21:11 -235.377796 0.027453 BFGS: 36 16:21:11 -235.377886 0.030572 BFGS: 37 16:21:11 -235.378039 0.043324 BFGS: 38 16:21:11 -235.378253 0.045763 BFGS: 39 16:21:11 -235.378452 0.033081 BFGS: 40 16:21:11 -235.378684 0.031587 BFGS: 41 16:21:11 -235.378960 0.029699 BFGS: 42 16:21:11 -235.379253 0.032380 BFGS: 43 16:21:11 -235.379789 0.045064 BFGS: 44 16:21:11 -235.380681 0.055341 BFGS: 45 16:21:11 -235.381544 0.054938 BFGS: 46 16:21:11 -235.382431 0.046523 BFGS: 47 16:21:11 -235.383285 0.037834 BFGS: 48 16:21:12 -235.383988 0.037921 BFGS: 49 16:21:12 -235.384358 0.034618 BFGS: 50 16:21:12 -235.384888 0.048450 BFGS: 51 16:21:12 -235.385923 0.059042 BFGS: 52 16:21:12 -235.387070 0.058726 BFGS: 53 16:21:12 -235.388316 0.053878 BFGS: 54 16:21:12 -235.389530 0.047395 BFGS: 55 16:21:12 -235.390664 0.040559 BFGS: 56 16:21:12 -235.391673 0.034279 BFGS: 57 16:21:12 -235.392581 0.028905 BFGS: 58 16:21:12 -235.393384 0.025004 BFGS: 59 16:21:12 -235.394156 0.023450 BFGS: 60 16:21:12 -235.394882 0.024269 BFGS: 61 16:21:12 -235.395725 0.027826 BFGS: 62 16:21:12 -235.397029 0.034883 BFGS: 63 16:21:12 -235.399792 0.048722 BFGS: 64 16:21:12 -235.405680 0.053434 BFGS: 65 16:21:12 -235.412607 0.029424 BFGS: 66 16:21:12 -235.422958 0.049713 BFGS: 67 16:21:12 -235.435420 0.039576 BFGS: 68 16:21:13 -235.446875 0.047502 BFGS: 69 16:21:13 -235.455116 0.109757 BFGS: 70 16:21:13 -235.463477 0.129025 BFGS: 71 16:21:13 -235.468760 0.190698 BFGS: 72 16:21:13 -235.473642 0.090595 BFGS: 73 16:21:13 -235.479057 0.068438 BFGS: 74 16:21:13 -235.482507 0.055772 BFGS: 75 16:21:13 -235.484770 0.050210 BFGS: 76 16:21:13 -235.486176 0.038742 BFGS: 77 16:21:13 -235.486957 0.023915 BFGS: 78 16:21:13 -235.487312 0.017058 BFGS: 79 16:21:13 -235.487498 0.011236 BFGS: 80 16:21:13 -235.487679 0.009277 BFGS: 81 16:21:13 -235.487871 0.010260 BFGS: 82 16:21:13 -235.487919 0.005507 BFGS: 83 16:21:13 -235.487913 0.002573 BFGS: 84 16:21:13 -235.487874 0.002383 BFGS: 85 16:21:13 -235.487862 0.001583 BFGS: 86 16:21:13 -235.487866 0.000560 BFGS: 87 16:21:14 -235.487876 0.000550 BFGS: 88 16:21:14 -235.487882 0.000217 BFGS: 89 16:21:14 -235.487884 0.000105 BFGS: 90 16:21:14 -235.487883 0.000012 BFGS: 91 16:21:14 -235.487883 0.000002 BFGS: 92 16:21:14 -235.487883 0.000001 BFGS: 93 16:21:14 -235.487883 0.000000 BFGS: 94 16:21:14 -235.487883 0.000000 BFGS: 95 16:21:14 -235.487883 0.000000 Minimization converged after 95 steps. Maximum force component: 2.3689275634877387e-09 eV/Angstrom Maximum stress component: 4.846233481507445e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.85356399e-01 1.08603329e-01 3.37526741e-01] [5.14643601e-01 8.91396671e-01 8.37526741e-01] [3.91396671e-01 9.85356399e-01 8.75267412e-02] [6.08603329e-01 1.46436006e-02 5.87526741e-01] [1.46436006e-02 6.08603329e-01 4.12473259e-01] [9.85356399e-01 3.91396671e-01 9.12473259e-01] [1.08603329e-01 4.85356399e-01 6.62473259e-01] [8.91396671e-01 5.14643601e-01 1.62473259e-01] [1.45007428e-01 1.00620241e-01 2.71490754e-01] [8.54992572e-01 8.99379759e-01 7.71490754e-01] [3.99379759e-01 6.45007428e-01 2.14907536e-02] [6.00620241e-01 3.54992572e-01 5.21490754e-01] [3.54992572e-01 6.00620241e-01 4.78509246e-01] [6.45007428e-01 3.99379759e-01 9.78509246e-01] [1.00620241e-01 1.45007428e-01 7.28509246e-01] [8.99379759e-01 8.54992572e-01 2.28509246e-01] [3.61327106e-01 3.30279319e-01 1.41349497e-01] [6.38672894e-01 6.69720681e-01 6.41349497e-01] [1.69720681e-01 8.61327106e-01 8.91349497e-01] [8.30279319e-01 1.38672894e-01 3.91349497e-01] [1.38672894e-01 8.30279319e-01 6.08650503e-01] [8.61327106e-01 1.69720681e-01 1.08650503e-01] [3.30279319e-01 3.61327106e-01 8.58650503e-01] [6.69720681e-01 6.38672894e-01 3.58650503e-01] [4.34160482e-01 4.34160482e-01 3.15064236e-33] [5.65839518e-01 5.65839518e-01 5.00000000e-01] [6.58395183e-02 9.34160482e-01 7.50000000e-01] [9.34160482e-01 6.58395183e-02 2.50000000e-01] [3.43246920e-01 1.31778625e-01 2.08425302e-01] [6.56753080e-01 8.68221375e-01 7.08425302e-01] [3.68221375e-01 8.43246920e-01 9.58425302e-01] [6.31778625e-01 1.56753080e-01 4.58425302e-01] [1.56753080e-01 6.31778625e-01 5.41574698e-01] [8.43246920e-01 3.68221375e-01 4.15746977e-02] [1.31778625e-01 3.43246920e-01 7.91574698e-01] [8.68221375e-01 6.56753080e-01 2.91574698e-01]] cellpar = Cell([[7.4495227528730386, -3.460153194016567e-36, 2.579570061969083e-38], [8.779634813929011e-36, 7.449522752873035, 2.9068723209185894e-19], [3.4549769196795207e-37, 3.2178330605881286e-19, 9.22271230642764]]) forces = [[-1.62323133e-09 5.20717731e-11 5.82032296e-11] [ 1.62323133e-09 -5.20717731e-11 5.82032296e-11] [-5.20717731e-11 -1.62323133e-09 5.82032296e-11] [ 5.20717731e-11 1.62323133e-09 5.82032296e-11] [ 1.62323133e-09 5.20717731e-11 -5.82032296e-11] [-1.62323133e-09 -5.20717731e-11 -5.82032296e-11] [ 5.20717731e-11 -1.62323133e-09 -5.82032296e-11] [-5.20717731e-11 1.62323133e-09 -5.82032296e-11] [ 1.56217102e-09 -2.36892756e-09 -2.79280925e-10] [-1.56217102e-09 2.36892756e-09 -2.79280925e-10] [ 2.36892756e-09 1.56217102e-09 -2.79280925e-10] [-2.36892756e-09 -1.56217102e-09 -2.79280925e-10] [-1.56217102e-09 -2.36892756e-09 2.79280925e-10] [ 1.56217102e-09 2.36892756e-09 2.79280925e-10] [-2.36892756e-09 1.56217102e-09 2.79280925e-10] [ 2.36892756e-09 -1.56217102e-09 2.79280925e-10] [-2.17566215e-10 9.11556523e-10 -1.10083865e-09] [ 2.17566215e-10 -9.11556523e-10 -1.10083865e-09] [-9.11556523e-10 -2.17566215e-10 -1.10083865e-09] [ 9.11556523e-10 2.17566215e-10 -1.10083865e-09] [ 2.17566215e-10 9.11556523e-10 1.10083865e-09] [-2.17566215e-10 -9.11556523e-10 1.10083865e-09] [ 9.11556523e-10 -2.17566215e-10 1.10083865e-09] [-9.11556523e-10 2.17566215e-10 1.10083865e-09] [-4.51704592e-10 -4.51704592e-10 4.20038276e-30] [ 4.51704592e-10 4.51704592e-10 4.67276775e-29] [ 4.51704592e-10 -4.51704592e-10 -1.76259288e-29] [-4.51704592e-10 4.51704592e-10 1.76259288e-29] [-1.15961500e-09 1.37612492e-09 1.14600629e-09] [ 1.15961500e-09 -1.37612492e-09 1.14600629e-09] [-1.37612492e-09 -1.15961500e-09 1.14600629e-09] [ 1.37612492e-09 1.15961500e-09 1.14600629e-09] [ 1.15961500e-09 1.37612492e-09 -1.14600629e-09] [-1.15961500e-09 -1.37612492e-09 -1.14600629e-09] [ 1.37612492e-09 -1.15961500e-09 -1.14600629e-09] [-1.37612492e-09 1.15961500e-09 -1.14600629e-09]] stress = [4.84623348e-11 4.84623348e-11 3.88759623e-11 1.18711267e-27 1.43523605e-33 1.42230110e-50] energy per atom = -6.4453234665100325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0