element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_179_ab_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3595', '0.95899178', '0.31606908', '0.61199005', '0.23298748'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.31606908 0. 0. ] [0.61199005 0.2239801 0.75 ] [0.23298748 0.46597496 0.75 ]] spacegroup = 179 cell = [[7.3595, 0, 0], [-3.67975, 6.3735139591516, 0], [0, 0, 7.0577]] ========================================= Step Time Energy fmax BFGS: 0 18:20:48 -116.589404 0.4978 BFGS: 1 18:20:48 -116.609815 0.4205 BFGS: 2 18:20:48 -116.626569 0.3927 BFGS: 3 18:20:48 -116.659357 0.4145 BFGS: 4 18:20:48 -116.669368 0.2297 BFGS: 5 18:20:48 -116.673815 0.1104 BFGS: 6 18:20:48 -116.675574 0.1098 BFGS: 7 18:20:48 -116.679832 0.1420 BFGS: 8 18:20:48 -116.681670 0.0948 BFGS: 9 18:20:48 -116.682123 0.0293 BFGS: 10 18:20:48 -116.682182 0.0255 BFGS: 11 18:20:48 -116.682234 0.0275 BFGS: 12 18:20:48 -116.682297 0.0326 BFGS: 13 18:20:48 -116.682342 0.0179 BFGS: 14 18:20:48 -116.682368 0.0061 BFGS: 15 18:20:48 -116.682378 0.0061 BFGS: 16 18:20:48 -116.682384 0.0060 BFGS: 17 18:20:48 -116.682399 0.0056 BFGS: 18 18:20:48 -116.682421 0.0099 BFGS: 19 18:20:48 -116.682455 0.0142 BFGS: 20 18:20:48 -116.682484 0.0142 BFGS: 21 18:20:48 -116.682487 0.0078 BFGS: 22 18:20:48 -116.682475 0.0017 BFGS: 23 18:20:48 -116.682470 0.0001 BFGS: 24 18:20:48 -116.682470 0.0000 BFGS: 25 18:20:48 -116.682470 0.0000 BFGS: 26 18:20:48 -116.682470 0.0000 BFGS: 27 18:20:48 -116.682470 0.0000 Minimization converged after 27 steps. Maximum force component: 2.999419430187921e-10 eV/Angstrom Maximum stress component: 6.421886475730001e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.16298198e-01 1.51865305e-33 6.92544119e-33] [0.00000000e+00 3.16298198e-01 6.66666667e-01] [6.83701802e-01 6.83701802e-01 3.33333333e-01] [6.83701802e-01 6.37837386e-33 5.00000000e-01] [1.81957593e-16 6.83701802e-01 1.66666667e-01] [3.16298198e-01 3.16298198e-01 8.33333333e-01] [6.10550406e-01 2.21100811e-01 7.50000000e-01] [7.78899189e-01 3.89449594e-01 4.16666667e-01] [6.10550406e-01 3.89449594e-01 8.33333333e-02] [3.89449594e-01 7.78899189e-01 2.50000000e-01] [2.21100811e-01 6.10550406e-01 9.16666667e-01] [3.89449594e-01 6.10550406e-01 5.83333333e-01] [2.33447808e-01 4.66895615e-01 7.50000000e-01] [5.33104385e-01 7.66552192e-01 4.16666667e-01] [2.33447808e-01 7.66552192e-01 8.33333333e-02] [7.66552192e-01 5.33104385e-01 2.50000000e-01] [4.66895615e-01 2.33447808e-01 9.16666667e-01] [7.66552192e-01 2.33447808e-01 5.83333333e-01]] cellpar = Cell([[7.321857843974617, 3.1220666836824175e-18, 1.7229292662877682e-38], [-3.6609289219873085, 6.340914895780378, -1.17671725119046e-38], [4.6878199441486686e-37, -3.9392906133798085e-37, 7.012367706188589]]) forces = [[ 2.52053755e-10 1.11645050e-28 5.93115573e-49] [-1.26026878e-10 2.18284955e-10 -4.05082983e-49] [-1.26026878e-10 -2.18284955e-10 -1.38294568e-30] [-2.52053755e-10 -1.03308217e-28 -5.93115573e-49] [ 1.26026878e-10 -2.18284955e-10 1.15245474e-31] [ 1.26026878e-10 2.18284955e-10 -9.21963789e-31] [ 2.72413159e-28 -4.40086335e-12 4.60981895e-31] [ 3.81125946e-12 2.20043168e-12 9.21963789e-31] [-3.81125946e-12 2.20043168e-12 -1.61343663e-30] [-2.72413159e-28 4.40086335e-12 -2.18798662e-51] [-3.81125946e-12 -2.20043168e-12 -7.87440052e-51] [ 3.81125946e-12 -2.20043168e-12 1.00623871e-50] [ 1.16450316e-26 -2.99941943e-10 1.49122775e-49] [ 2.59757342e-10 1.49970972e-10 5.36681738e-49] [-2.59757342e-10 1.49970972e-10 1.15245474e-30] [ 1.20131670e-26 2.99941943e-10 -1.49122775e-49] [-2.59757342e-10 -1.49970972e-10 -1.84392758e-30] [ 2.59757342e-10 -1.49970972e-10 6.85804513e-49]] stress = [-6.42188648e-12 -6.42188648e-12 -4.93898244e-12 2.77393871e-49 6.62842869e-49 5.24504360e-28] energy per atom = -6.386352816074992 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0