element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2324', '0.63647103', '0.30675261'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.30675261 0.30675261 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.2324, 0, 0], [0, 4.2324, 0], [0, 0, 2.6938]] ========================================= Step Time Energy fmax BFGS: 0 14:28:10 -16.716060 17.575715 BFGS: 1 14:28:10 -18.227496 35.316683 BFGS: 2 14:28:10 -19.858933 41.042988 BFGS: 3 14:28:10 -21.682880 64.493920 BFGS: 4 14:28:10 -23.041396 63.541378 BFGS: 5 14:28:10 -24.663993 77.174812 BFGS: 6 14:28:10 -26.214940 83.015363 BFGS: 7 14:28:10 -27.622821 79.178211 BFGS: 8 14:28:10 -28.872945 77.611814 BFGS: 9 14:28:10 -30.086120 73.158820 BFGS: 10 14:28:10 -31.226443 65.219195 BFGS: 11 14:28:10 -32.218301 54.593139 BFGS: 12 14:28:10 -33.053444 43.600331 BFGS: 13 14:28:10 -33.516385 33.480329 BFGS: 14 14:28:10 -33.724167 27.319840 BFGS: 15 14:28:10 -33.981263 15.871397 BFGS: 16 14:28:10 -34.089166 8.476733 BFGS: 17 14:28:10 -34.247616 6.270796 BFGS: 18 14:28:10 -34.221453 4.354168 BFGS: 19 14:28:10 -34.327838 5.900614 BFGS: 20 14:28:10 -34.379001 5.407693 BFGS: 21 14:28:10 -34.173729 4.881491 BFGS: 22 14:28:10 -34.491841 2.631757 BFGS: 23 14:28:10 -34.519960 4.188079 BFGS: 24 14:28:10 -34.551388 3.610356 BFGS: 25 14:28:10 -34.559895 2.868638 BFGS: 26 14:28:10 -34.560459 3.071065 BFGS: 27 14:28:10 -34.560951 3.372810 BFGS: 28 14:28:10 -34.561119 3.443737 BFGS: 29 14:28:10 -34.562109 3.710338 BFGS: 30 14:28:10 -34.564099 4.022657 BFGS: 31 14:28:11 -34.569718 4.512197 BFGS: 32 14:28:11 -34.584109 5.081562 BFGS: 33 14:28:11 -34.634079 5.479825 BFGS: 34 14:28:11 -34.820643 4.973857 BFGS: 35 14:28:11 -35.501316 9.628201 BFGS: 36 14:28:11 -36.311581 2.352705 BFGS: 37 14:28:11 -36.335859 3.516573 BFGS: 38 14:28:11 -36.347486 2.847742 BFGS: 39 14:28:11 -36.354605 2.420794 BFGS: 40 14:28:11 -36.373491 1.485945 BFGS: 41 14:28:11 -36.401838 1.718215 BFGS: 42 14:28:11 -36.433069 1.646647 BFGS: 43 14:28:11 -36.460529 1.067993 BFGS: 44 14:28:11 -36.475477 0.466739 BFGS: 45 14:28:11 -36.480629 0.152270 BFGS: 46 14:28:11 -36.481988 0.037603 BFGS: 47 14:28:11 -36.482181 0.007015 BFGS: 48 14:28:11 -36.482189 0.000839 BFGS: 49 14:28:11 -36.482189 0.000126 BFGS: 50 14:28:11 -36.482189 0.000029 BFGS: 51 14:28:11 -36.482189 0.000012 BFGS: 52 14:28:11 -36.482189 0.000005 BFGS: 53 14:28:11 -36.482189 0.000000 BFGS: 54 14:28:11 -36.482189 0.000000 BFGS: 55 14:28:11 -36.482189 0.000000 BFGS: 56 14:28:11 -36.482189 0.000000 Minimization converged after 56 steps. Maximum force component: 2.4939273390964434e-09 eV/Angstrom Maximum stress component: 1.6862916215909716e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[3.06654391e-01 3.06654391e-01 0.00000000e+00] [6.93345609e-01 6.93345609e-01 7.97869508e-33] [1.93345609e-01 8.06654391e-01 5.00000000e-01] [8.06654391e-01 1.93345609e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 6.64359824e-49] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.619325688376121, -5.563767638924648e-35, 1.0571110264498427e-31], [-4.339102049791813e-35, 4.619325688376121, -6.417269507974434e-17], [-5.824754026678639e-32, -3.7665954687912474e-17, 3.0897161818520162]]) forces = [[-2.49392734e-09 -2.49392734e-09 3.45681953e-26] [ 2.49392734e-09 2.49392734e-09 -3.46461907e-26] [ 2.49392734e-09 -2.49392734e-09 3.46461907e-26] [-2.49392734e-09 2.49392734e-09 -3.44901999e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 4.37739392e-11 4.37739392e-11 -1.68629162e-10 -5.25907835e-27 3.53739239e-30 2.62683909e-46] energy per atom = -5.984358225985095 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0