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 16:31:30 -116.589404 0.497816 BFGS: 1 16:31:30 -116.609815 0.420475 BFGS: 2 16:31:30 -116.626569 0.392656 BFGS: 3 16:31:30 -116.659357 0.414498 BFGS: 4 16:31:30 -116.669368 0.229670 BFGS: 5 16:31:30 -116.673815 0.110411 BFGS: 6 16:31:30 -116.675574 0.109828 BFGS: 7 16:31:30 -116.679832 0.142022 BFGS: 8 16:31:30 -116.681670 0.094850 BFGS: 9 16:31:30 -116.682123 0.029284 BFGS: 10 16:31:30 -116.682182 0.025502 BFGS: 11 16:31:30 -116.682234 0.027515 BFGS: 12 16:31:30 -116.682297 0.032605 BFGS: 13 16:31:30 -116.682342 0.017861 BFGS: 14 16:31:30 -116.682368 0.006074 BFGS: 15 16:31:30 -116.682378 0.006071 BFGS: 16 16:31:30 -116.682384 0.005955 BFGS: 17 16:31:30 -116.682399 0.005597 BFGS: 18 16:31:30 -116.682421 0.009894 BFGS: 19 16:31:30 -116.682455 0.014197 BFGS: 20 16:31:30 -116.682484 0.014174 BFGS: 21 16:31:30 -116.682487 0.007773 BFGS: 22 16:31:30 -116.682475 0.001727 BFGS: 23 16:31:31 -116.682470 0.000068 BFGS: 24 16:31:31 -116.682470 0.000014 BFGS: 25 16:31:31 -116.682470 0.000001 BFGS: 26 16:31:31 -116.682470 0.000000 BFGS: 27 16:31:31 -116.682470 0.000000 Minimization converged after 27 steps. Maximum force component: 2.999757097556303e-10 eV/Angstrom Maximum stress component: 6.429960225724911e-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 9.17266440e-33 0.00000000e+00] [9.09787965e-17 3.16298198e-01 6.66666667e-01] [6.83701802e-01 6.83701802e-01 3.33333333e-01] [6.83701802e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 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([[7.321857843974637, 2.7979317568250076e-18, -2.869541381287398e-38], [-3.6609289219873187, 6.340914895780393, -4.526496656023157e-39], [4.472461999374347e-37, -1.5372666973499991e-37, 7.0123677061885274]]) forces = [[ 2.51989167e-10 9.62936603e-29 -9.87581782e-49] [-1.25994583e-10 2.18229020e-10 -5.76227368e-31] [-1.25994583e-10 -2.18229020e-10 -4.60981895e-31] [-2.51989167e-10 -9.62936603e-29 -4.60981895e-31] [ 1.25994583e-10 -2.18229020e-10 -9.21963789e-31] [ 1.25994583e-10 2.18229020e-10 9.21963789e-31] [-1.02841554e-28 -4.38246041e-12 -1.84392758e-30] [ 3.79532205e-12 2.19123021e-12 -2.13967721e-50] [-3.79532205e-12 2.19123021e-12 1.84392758e-30] [-6.36477154e-28 4.38246041e-12 1.26770021e-30] [-3.79532205e-12 -2.19123021e-12 -4.60981895e-31] [ 3.79532205e-12 -2.19123021e-12 -9.21963789e-31] [ 7.72278246e-26 -2.99975710e-10 8.92899953e-49] [ 2.59786585e-10 1.49987855e-10 -9.21963789e-31] [-2.59786585e-10 1.49987855e-10 2.30490947e-31] [ 3.20357833e-28 2.99975710e-10 4.60981895e-31] [-2.59786585e-10 -1.49987855e-10 9.21963789e-31] [ 2.59786585e-10 -1.49987855e-10 -1.84392758e-30]] stress = [-6.42996023e-12 -6.42996023e-12 -4.94771940e-12 1.18274894e-32 -2.04858126e-32 -1.58893263e-27] energy per atom = -6.386352816074983 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0