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 18:08:47 -16.716060 17.5757 BFGS: 1 18:08:47 -18.227496 35.3167 BFGS: 2 18:08:47 -19.858933 41.0430 BFGS: 3 18:08:47 -21.682880 64.4939 BFGS: 4 18:08:47 -23.041396 63.5414 BFGS: 5 18:08:47 -24.663993 77.1748 BFGS: 6 18:08:47 -26.214940 83.0154 BFGS: 7 18:08:47 -27.622821 79.1782 BFGS: 8 18:08:47 -28.872945 77.6118 BFGS: 9 18:08:47 -30.086120 73.1588 BFGS: 10 18:08:47 -31.226443 65.2192 BFGS: 11 18:08:47 -32.218301 54.5931 BFGS: 12 18:08:47 -33.053444 43.6003 BFGS: 13 18:08:47 -33.516385 33.4803 BFGS: 14 18:08:47 -33.724167 27.3198 BFGS: 15 18:08:47 -33.981263 15.8714 BFGS: 16 18:08:47 -34.089166 8.4767 BFGS: 17 18:08:47 -34.247616 6.2708 BFGS: 18 18:08:47 -34.221453 4.3542 BFGS: 19 18:08:47 -34.327838 5.9006 BFGS: 20 18:08:47 -34.379001 5.4077 BFGS: 21 18:08:47 -34.173729 4.8815 BFGS: 22 18:08:47 -34.491841 2.6318 BFGS: 23 18:08:47 -34.519960 4.1881 BFGS: 24 18:08:47 -34.551388 3.6104 BFGS: 25 18:08:47 -34.559895 2.8686 BFGS: 26 18:08:47 -34.560459 3.0711 BFGS: 27 18:08:47 -34.560951 3.3728 BFGS: 28 18:08:48 -34.561119 3.4437 BFGS: 29 18:08:48 -34.562109 3.7103 BFGS: 30 18:08:48 -34.564099 4.0227 BFGS: 31 18:08:48 -34.569718 4.5122 BFGS: 32 18:08:48 -34.584109 5.0816 BFGS: 33 18:08:48 -34.634079 5.4798 BFGS: 34 18:08:48 -34.820643 4.9739 BFGS: 35 18:08:48 -35.501316 9.6282 BFGS: 36 18:08:48 -36.311581 2.3527 BFGS: 37 18:08:48 -36.335859 3.5166 BFGS: 38 18:08:48 -36.347486 2.8477 BFGS: 39 18:08:48 -36.354605 2.4208 BFGS: 40 18:08:48 -36.373491 1.4859 BFGS: 41 18:08:48 -36.401838 1.7182 BFGS: 42 18:08:48 -36.433069 1.6466 BFGS: 43 18:08:48 -36.460529 1.0680 BFGS: 44 18:08:48 -36.475477 0.4667 BFGS: 45 18:08:48 -36.480629 0.1523 BFGS: 46 18:08:48 -36.481988 0.0376 BFGS: 47 18:08:48 -36.482181 0.0070 BFGS: 48 18:08:48 -36.482189 0.0008 BFGS: 49 18:08:48 -36.482189 0.0001 BFGS: 50 18:08:48 -36.482189 0.0000 BFGS: 51 18:08:48 -36.482189 0.0000 BFGS: 52 18:08:48 -36.482189 0.0000 BFGS: 53 18:08:48 -36.482189 0.0000 BFGS: 54 18:08:48 -36.482189 0.0000 BFGS: 55 18:08:48 -36.482189 0.0000 BFGS: 56 18:08:48 -36.482189 0.0000 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