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 16:28:23 -16.716060 17.575715 BFGS: 1 16:28:23 -18.227496 35.316683 BFGS: 2 16:28:23 -19.858933 41.042988 BFGS: 3 16:28:23 -21.682880 64.493920 BFGS: 4 16:28:23 -23.041396 63.541378 BFGS: 5 16:28:23 -24.663993 77.174811 BFGS: 6 16:28:23 -26.214940 83.015367 BFGS: 7 16:28:23 -27.622821 79.178198 BFGS: 8 16:28:23 -28.872944 77.611814 BFGS: 9 16:28:23 -30.086117 73.158818 BFGS: 10 16:28:23 -31.226435 65.219210 BFGS: 11 16:28:23 -32.218286 54.593210 BFGS: 12 16:28:23 -33.053423 43.600467 BFGS: 13 16:28:23 -33.516362 33.480408 BFGS: 14 16:28:23 -33.724151 27.319647 BFGS: 15 16:28:23 -33.981255 15.871098 BFGS: 16 16:28:23 -34.089169 8.476659 BFGS: 17 16:28:23 -34.247624 6.270770 BFGS: 18 16:28:23 -34.221446 4.354248 BFGS: 19 16:28:23 -34.327845 5.900588 BFGS: 20 16:28:23 -34.379006 5.407643 BFGS: 21 16:28:23 -34.173718 4.881500 BFGS: 22 16:28:23 -34.491842 2.631795 BFGS: 23 16:28:23 -34.519960 4.188174 BFGS: 24 16:28:23 -34.551386 3.610383 BFGS: 25 16:28:23 -34.559894 2.868575 BFGS: 26 16:28:23 -34.560458 3.071059 BFGS: 27 16:28:23 -34.560949 3.372737 BFGS: 28 16:28:23 -34.561117 3.443549 BFGS: 29 16:28:23 -34.562105 3.709923 BFGS: 30 16:28:23 -34.564091 4.021953 BFGS: 31 16:28:23 -34.569699 4.511171 BFGS: 32 16:28:23 -34.584058 5.080454 BFGS: 33 16:28:23 -34.633846 5.479595 BFGS: 34 16:28:23 -34.819847 4.977584 BFGS: 35 16:28:24 -35.499108 9.618730 BFGS: 36 16:28:24 -36.311015 2.377669 BFGS: 37 16:28:24 -36.335384 3.535086 BFGS: 38 16:28:24 -36.347396 2.850460 BFGS: 39 16:28:24 -36.354418 2.428828 BFGS: 40 16:28:24 -36.373268 1.495345 BFGS: 41 16:28:24 -36.401586 1.716321 BFGS: 42 16:28:24 -36.432852 1.649463 BFGS: 43 16:28:24 -36.460371 1.073073 BFGS: 44 16:28:24 -36.475415 0.470051 BFGS: 45 16:28:24 -36.480610 0.153648 BFGS: 46 16:28:24 -36.481984 0.038004 BFGS: 47 16:28:24 -36.482181 0.007079 BFGS: 48 16:28:24 -36.482189 0.000830 BFGS: 49 16:28:24 -36.482189 0.000129 BFGS: 50 16:28:24 -36.482189 0.000029 BFGS: 51 16:28:24 -36.482189 0.000013 BFGS: 52 16:28:24 -36.482189 0.000005 BFGS: 53 16:28:24 -36.482189 0.000000 BFGS: 54 16:28:24 -36.482189 0.000000 BFGS: 55 16:28:24 -36.482189 0.000000 BFGS: 56 16:28:24 -36.482189 0.000000 Minimization converged after 56 steps. Maximum force component: 8.485992662554361e-10 eV/Angstrom Maximum stress component: 1.2786438712968816e-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 0.00000000e+00] [1.93345609e-01 8.06654391e-01 5.00000000e-01] [8.06654391e-01 1.93345609e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 3.32179912e-49] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.619325688038462, 1.6403860247949558e-35, -5.491107446624244e-32], [-3.4961614130124975e-35, 4.619325688038459, -2.6558232512658926e-17], [-4.2765362088534595e-32, -1.5610342514008517e-17, 3.0897161820269976]]) forces = [[ 8.48599266e-10 8.48599266e-10 -4.48125605e-26] [-8.48599266e-10 -8.48599266e-10 4.48125605e-26] [-8.48599266e-10 8.48599266e-10 -8.99718981e-26] [ 8.48599266e-10 -8.48599266e-10 8.99523993e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.27864387e-10 -1.27864387e-10 -1.19845708e-10 1.88874870e-26 -1.02767254e-42 1.68440409e-58] energy per atom = -5.984358227062156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0